WorldWideScience

Sample records for b4c oxidation modelling

  1. Heat release from B4C oxidation in steam and air

    International Nuclear Information System (INIS)

    Belovsky, L.

    1996-01-01

    BWR and some PWR cores contain boron carbide (B 4 C) as neutron absorber. During a severe accident, the B 4 C can potentially react with steam under release of heat and hydrogen. Although models for B 4 C oxidation already exist in MELCOR and SCDAP/RELAP5, a development of a new model for another computer code seems to be difficult due to a missing comprehensive description of the current modelling methodology and scarce experimental data. The aim of this paper is to highlight the key points of the B 4 C oxidation using the existing available experimental data and to perform a simple heat balance analysis of the B 4 C/steam and B 4 C/air chemical reactions. The analysis of literature data shows that the B 4 C oxidation phenomenon is qualitatively well described below 1000 deg. C. However, no reliable data exist for the reaction kinetics especially above this temperature. It was found that the experimental results strongly depend on the experimental arrangement. The reaction heats, calculated in this study, indicate that the B 4 C oxidation is an exothermic reaction, releasing more heat in air than in steam. The formation of boric acids from the boron oxide increases the heat release from B 4 C by ∼ 10%, in the worst case. Although the total heat, released in a PWR core from the B 4 C oxidation, is probably much smaller than the heat released from the Zr/steam reaction, it is not excluded that the B 4 C oxidation can locally contribute to the damage of the control elements due to local overheating. Modelling of these phenomena is, however, very difficult due to the complex geometry of the liquefied control elements and due to absence of suitable data on the reaction kinetics. (author). 25 refs, 2 figs, 3 tabs

  2. Progress on B4C control rod modeling in RELAP/SCDAPSIM with application to quench and Phebus

    International Nuclear Information System (INIS)

    Kawahara, Keisuke; Hohorst, Judith K.; Allison, Chris M.

    2014-01-01

    The RELAP/SCDAPSIM code is designed to predict the behavior of reactor systems during normal and accident conditions. RELAP/SCDAPSIM/MOD3.5 is an experimental version of the code with the most advanced fuel and severe accident behavior models and correlations. It includes modeling improvements that were specifically added to support (a) the ongoing experimental severe accident programs in Europe and Japan and (b) the analysis and assessment activities related to the accident at the Fukushima Daiichi NPS. One of the improved models describes the behavior of cylindrical B 4 C control rods used in selected PWR designs and in integral experiments used to assess the heating and melting of PWR, BWR, and VVER assemblies. It replaces an older model that was originally developed by the US Nuclear Regulatory Commission in the mid- 1980's. It includes a combination of new and improved models and correlations to more accurately describe (a) eutectic reactions between Zircaloy, B 4 C, and stainless steel, (b) oxidation for B 4 C, Zircaloy, and stainless steel, and (c) the effects of the gap between the Zircaloy guide tube and the stainless steel sheath surrounding B 4 C pellets used in many control rod designs. This paper will discuss the development of the new model and validation of the model using the PHEBUS B 4 C test, FPT-3, and the KIT quench experiments with a central B 4 C control rod. (authors)

  3. Degradation and oxidation of B 4C control rod segments at high temperatures

    Science.gov (United States)

    Steinbrück, M.

    2010-05-01

    Extensive series of test were performed of the degradation of boron carbide absorber rods and the oxidation of the resultant absorber melts. Various types of control rod segments made of commercial materials used in French 1300 MW PWRs were investigated in the temperature range between 800 °C and 1700 °C in a steam atmosphere. The gaseous reaction products were analyzed quantitatively by mass spectroscopy for evaluation of the oxidation rates. Extensive post-test examinations were performed by light microscopy, scanning electron microscopy as well as EDX and Auger spectroscopy. Rapid melt formation due to eutectic interactions of stainless steel (cladding tube) and B 4C, on the one hand, and steel and Zircaloy-4 (guide tube), on the other hand, was observed at temperatures above 1250 °C. Complex multi-component, multi-phase melts were produced. ZrO 2 oxide scale on the outside kept the melt within the guide tube, thus preventing its early relocation and oxidation. Rapid oxidation of the absorber melts and remaining boron carbide pellets took place after failure of the protective oxide shell above 1450 °C. Only very little methane was produced in these tests which is of interest in fission product gas chemistry because of the production of organic iodine.

  4. Modeling of wear behavior of Al/B4C composites produced by powder metallurgy

    International Nuclear Information System (INIS)

    Sahin, Ismail; Bektas, Asli; Guel, Ferhat; Cinci, Hanifi

    2017-01-01

    Wear characteristics of composites, Al matrix reinforced with B 4 C particles percentages of 5, 10,15 and 20 produced by the powder metallurgy method were studied in this study. For this purpose, a mixture of Al and B 4 C powders were pressed under 650 MPa pressure and then sintered at 635 C. The analysis of hardness, density and microstructure was performed. The produced samples were worn using a pin-on-disk abrasion device under 10, 20 and 30 N load through 500, 800 and 1200 mesh SiC abrasive papers. The obtained wear values were implemented in an artificial neural network (ANN) model having three inputs and one output using feed forward backpropagation Levenberg-Marquardt algorithm. Thus, the optimum wear conditions and hardness values were determined.

  5. Interface characterization of B4C-based multilayers by X-ray grazing-incidence reflectivity and diffuse scattering.

    Science.gov (United States)

    Jiang, Hui; Wang, Zhanshan; Zhu, Jingtao

    2013-05-01

    B4C-based multilayers have important applications for soft to hard X-rays. In this paper, X-ray grazing-incidence reflectivity and diffuse scattering, combining various analysis methods, were used to characterize the structure of B4C-based multilayers including layer thickness, density, interfacial roughness, interdiffusion, correlation length, etc. Quantitative results for W/B4C, Mo/B4C and La/B4C multilayers were compared. W/B4C multilayers show the sharpest interfaces and most stable structures. The roughness replications of La/B4C and Mo/B4C multilayers are not strong, and oxidations and structure expansions are found in the aging process. This work provides guidance for future fabrication and characterization of B4C-based multilayers.

  6. Boron carbide (B4C) coating. Deposition and testing

    Science.gov (United States)

    Azizov, E.; Barsuk, V.; Begrambekov, L.; Buzhinsky, O.; Evsin, A.; Gordeev, A.; Grunin, A.; Klimov, N.; Kurnaev, V.; Mazul, I.; Otroshchenko, V.; Putric, A.; Sadovskiy, Ya.; Shigin, P.; Vergazov, S.; Zakharov, A.

    2015-08-01

    Boron carbide was proposed as a material of in-situ protecting coating for tungsten tiles of ITER divertor. To prove this concept the project including investigation of regimes of plasma deposition of B4C coating on tungsten and tests of boron carbide layer in ITER-like is started recently. The paper contends the first results of the project. The results of B4C coating irradiation by the plasma pulses of QSPU-T plasma accelerator are presented. The new device capable of B4C film deposition on tungsten and testing of the films and materials with ITER-like heat loads and ion- and electron irradiation is described. The results of B4C coating deposition and testing of both tungsten substrate and coating are shown and discussed.

  7. PARTICLE SIZE-DEPENDENT PULVERIZATION OF B4C AND GENERATION OF B4C/STS NANOPARTICLES USED FOR NEUTRON ABSORBING COMPOSITES

    Directory of Open Access Journals (Sweden)

    JAEWOO KIM

    2014-10-01

    Full Text Available Pulverization of two different sized micro-B4C particles (∼10 μm and ∼150 μm was investigated using a STS based high energy ball milling system. Shapes, generation of the impurities, and reduction of the particle size dependent on milling time and initial particle size were investigated using various analytic tools including SEM-EDX, XRD, and ICP-MS. Most of impurity was produced during the early stage of milling, and impurity content became independent on the milling time after the saturation. The degree of particle size reduction was also dependent on the initial B4C size. It was found that the STS nanoparticles produced from milling is strongly bounded with the B4C particles forming the B4C/STS composite particles that can be used as a neutron absorbing nanocomposite. Based on the morphological evolution of the milled particles, a schematic pulverization model for the B4C particles was constructed.

  8. Fabrication and Tribological Behavior of Stir Cast Mg/B4C Metal Matrix Composites

    Science.gov (United States)

    Singh, Amandeep; Bala, Niraj

    2017-10-01

    Magnesium-based metal matrix composites (MMMCs) have emerged as good alternative material to conventional materials due to their promising advanced properties. In the present work, magnesium-based metal matrix composites (MMMCs) reinforced with B4C particles were successfully fabricated by cost-effective conventional stir casting technique. MMMCs with an average particle size of 63 µm and different weight percent (wt pct) of B4C between 3 and 12 were fabricated. Wear tests were carried out using a pin-on-disk against a steel disk under dry sliding condition at loads that varied between 1 and 5 kg at fixed sliding velocity of 1 m/s. The wear data clearly showed that wear resistance of cast composites is better than that of unreinforced magnesium, which is attributed to dispersion hardening caused by carbide particles. An increase in wt pct of B4C showed the wear resistance and hardness to increase significantly. The wear rate and coefficient of friction increased with an increase in applied load. The SEM and EDS analysis of the worn surfaces delineated the dominant wear mechanisms to be abrasion, adhesion, and oxidation under the different sliding conditions. At lower loads, the wear mechanism transformed from severe abrasive wear in pure magnesium (Mg) to mild abrasion, slight delamination, and oxidation in the Mg/12 wt pct B4C fabricated composite. At higher loads, severe abrasion, adhesion, delamination, and oxidation were found to be the major wear mechanisms in pure Mg, whereas in the Mg/12 wt pct B4C fabricated composites the corresponding mechanisms were mild abrasion, mild adhesion, slight delamination, and oxidation.

  9. Sintering of B4C by pressureless liquid phase sintering

    International Nuclear Information System (INIS)

    Rocha, Rosa Maria da; Melo, Francisco Cristovao Lourenco de

    2009-01-01

    The effect of three different sintering additive systems on densification of boron carbide powder was investigated. The sintering additives were Al 2 O 3 :Y 2 O 3 , AlN:Y 2 O 3 and BN:Y 2 O 3 compositions. Powder mixtures were prepared with 10 vol% of sintering aids following conventional powder technology processes. Samples were sintered by pressureless sintering at 2050 deg C/30min in argon atmosphere. Sintered samples were compared to a sintered B 4 C without sintering additive. Samples were characterized by XRD to analyze the crystalline phases after sintering and SEM to observe the microstructure and the second phase distribution. YB 4 and YB 2 C 2 were identified in all samples, indicating a reaction between Y 2 O 3 , B 4 C and B 2 O 3 present at the B 4 C particle surface. The best densification result was achieved with Al 2 O 3 :Y 2 O 3 additive system, showing 92.0 % of theoretical density, low porosity and 15.2 % of linear shrinkage. But this sample showed the highest weight loss. (author)

  10. Integral core degradation test with B4C control rod

    International Nuclear Information System (INIS)

    Windberg, P.; Nagy, I.; Matus, L.; Balasko, M.; Hozer, Z.; Czitrovszky, A.; Nagy, A.

    2001-01-01

    The CODEX-B4C VVER bundle test has been successfully performed on 25 th May 2001 in the framework of the COLOSS project of the EU 5 th FWP. The experiment was carried out according to a scenario selected in favour of methane formation. Degradation of control rod and fuel bundle took place at temperatures approx. 2000 oC, cooling down of the bundle was performed in steam atmosphere. The gas composition measurement indicated no methane production during the experiment. The on-line measured data are collected into a database and are available for code validation and development.(author)

  11. Gaseous swelling of B4C and UO2 fuel: similarities and differences

    International Nuclear Information System (INIS)

    Evdokimov, I.; Khoruzhii, O.; Kourtchatov, S.; Likhanskii, V.; Matweev, L.

    2001-01-01

    A major factor limiting the resource of control rods (CRs) for WWER-1000 reactors is their radiation damage. Radiation induced embrittlement of the CRs cladding, core swelling and gaseous internal pressure in CRs result in mechanical core-cladding interaction. This work is devoted to the physical analysis of processes that control the structural changes in neutron absorber elements with B 4 C under irradiation in water reactors. Particularly, the analysis of mechanisms of the helium porosity formation in B 4 C is undertaken. In view of the deficiency of experimental data on the subject, a fruitful approach to the problem is a comparative analysis of the swelling mechanisms in B 4 C absorber and UO 2 fuel. Using this similarity a phenomenological model of fission gas behavior in boron carbide is proposed. The model predictions for radial profile of 10 B burnup under influence of thermal and epithermal neutrons are compared with experimental results. The main results show that despite the external similarity of the process of fission gas accumulation in UO 2 and in B 4 C, phenomenology of gaseous swelling is much different for the fuel and the CR core. The reason for that difference is the distinction of physical conditions in irradiated fuel and CR core

  12. Atomic structure and vibrational properties of icosahedral B$_4$C boron carbide

    OpenAIRE

    Lazzari, R.; Vast, N.; Besson, J. M.; Baroni, S.; Corso, A. Dal

    1999-01-01

    The atomic structure of icosahedral B$_4$C boron carbide is determined by comparing existing infra-red absorption and Raman diffusion measurements with the predictions of accurate {\\it ab initio} lattice-dynamical calculations performed for different structural models. This allows us to unambiguously determine the location of the carbon atom within the boron icosahedron, a task presently beyond X-ray and neutron diffraction ability. By examining the inter- and intra-icosahedral contributions ...

  13. Hot Workability and Flow Characteristics of Aluminum-5 wt.% B4C Composite

    Science.gov (United States)

    Gangolu, S.; Rao, A. G.; Prabhu, N.; Deshmukh, V. P.; Kashyap, B. P.

    2014-04-01

    Flow behavior of aluminum-5 wt.% boron carbide (Al-B4C) composite was investigated by carrying out compression tests over a range of strain rates (10-4-100 s-1) and temperatures (200-500 °C). The flow stress data obtained from these tests at true strain 0.5 were used to develop processing map. The stable and instable flow regimes in the map were characterized by the microstructural examination using Scanning Electron Microscopy and Electron Backscattered Diffraction. The optimum condition for processing of Al-5%B4C composite was found to lie between 425 and 475 °C at the strain rate of around 10-4 s-1. A strain-compensated Sellars-McG Tegart constitutive equation was established to model high-temperature deformation behavior of the material.

  14. Cr/B4C multilayer mirrors: Study of interfaces and X-ray reflectance

    Science.gov (United States)

    Burcklen, C.; Soufli, R.; Dennetiere, D.; Polack, F.; Capitanio, B.; Gullikson, E.; Meltchakov, E.; Thomasset, M.; Jérome, A.; de Rossi, S.; Delmotte, F.

    2016-03-01

    We present an experimental study of the effect of layer interfaces on the x-ray reflectance in Cr/B4C multilayer interference coatings with layer thicknesses ranging from 0.7 nm to 5.4 nm. The multilayers were deposited by magnetron sputtering and by ion beam sputtering. Grazing incidence x-ray reflectometry, soft x-ray reflectometry, and transmission electron microscopy reveal asymmetric multilayer structures with a larger B4C-on-Cr interface, which we modeled with a 1-1.5 nm thick interfacial layer. Reflectance measurements in the vicinity of the Cr L2,3 absorption edge demonstrate fine structure that is not predicted by simulations using the currently tabulated refractive index (optical constants) values for Cr.

  15. The effect of hydrogen on B4C coatings fabrication in inductively coupled plasma torch

    Directory of Open Access Journals (Sweden)

    Q. J. Guo

    2018-02-01

    Full Text Available Boron carbide (B4C coatings are prepared by an RF inductively coupled plasma (ICP torch with different amounts of hydrogen introduced into the sheath gas. The effects of the added hydrogen on the characteristics of the plasma are diagnosed by optical emission spectroscopy and high speed photography. The effects on the melting of B4C particles in the plasma are studied by scanning electron microscopy (SEM. The microstructure of the B4C coatings was determined with SEM imaging and x-ray diffraction analysis. The results show that adding hydrogen to the sheath gas leads to plasma contraction, which results in higher gas temperature of plasma. It also enhances B4C particles spheroidizing and improves the compactness of B4C coatings. Plasma processing does not change the main phase of boron carbide. The obtained results on B4C coatings on Cu substrates allows for improving the B4C coatings fabrication process.

  16. Microstructure Analysis of Neutron Absorber Al/B4C Metal Matrix Composites

    Directory of Open Access Journals (Sweden)

    Jianxin Lin

    2017-12-01

    Full Text Available The microstructure of Al/B4C metal matrix composites (MMCs used as neutron absorbers in both dry storage casks and wet storage pools of spent nuclear fuel was analyzed by SEM and TEM. A polishing method of a focused Ga+ ion beam was used to obtain an ideal sample surface with very low roughness, which was used to statistically analyze the distribution characteristics and size factor of B4C particles in the aluminum matrix. The area of B4C particles mainly ranged from 0 to 0.5 μm2, which was the proportion of 64.29%, 86.99% and 76.86% of total statistical results for the Al-15%B4C, Al-25%B4C and Al-30%B4C MMCs, respectively. The average area of B4C particles in the Al-15%B4C, Al-25%B4C and Al-30%B4C MMCs were about 1.396, 0.528 and 1.183 μm2, respectively. The nanoscale precipitates were analyzed by the element mappings in scanning transmission electron microscopy (STEM mode and electron energy loss spectroscopy (EELS mode, which included elliptic alloy precipitates with elemental Cu, Cr, Fe and Si, except for Al, and B4C nanoparticles with polygonal shape. The interface characteristics showed that the (021 crystal plane of B4C particle and (111 crystal plane of aluminum matrix grew together. The lattice misfit was about 1.68% for (111Al//(021B4C. The corrosion properties and corresponding mechanism of Al/B4C MMCs were investigated in an aqueous solution with 5000 ppm boric acid at 100 °C and atmospheric pressure, which showed that the mass increment rate was first decreased with increasing corrosion time and then increased.

  17. Peculiar features of metallurgical processes at plasma-arc spraying of coatings, made of steel wire with powder fillers B4C and B4C+ZrO2

    Directory of Open Access Journals (Sweden)

    Георгій Михайлович Григоренко

    2016-11-01

    Full Text Available The interaction of metallurgical processes occurring in plasma-arc spraying between the steel shell and the carbide fillers of B4C and B4C cored wires with the addition of nanocrystalline ZrO2 powder has been analyzed. Iron-boron compounds alloyed with carbon are formed in ingots as a result of ferritiс coating of wire interacrion with fillers while the ferritic matrix contains boride and carboboride eutectics. Average microhardness of the carboboride compounds and the matrix is high – 17,78; 16,40 and 8,69; 9,95 GPa for the ingots with с B4C and B4C+ZrO2 respectively. The best quality coatings with low porosity (~1%, lamellar structure consisting of ferrite matrix reinforced with dispersed Fe borides, were obtained at a higher heat input (plasmatron current 240-250 A. The average amount of oxides in the coatings makes 15%. 0,5% addition of nanopowder ZrO2 accelerates dispersed iron-boron compounds forming, promotes their uniform distribution in the structure and improves coating microhardness up to 7,0 GPa. Application of the differential thermal analysis method to simulate the interaction processes between the steel shell and the filler during the heating of wire in the shielding gas makes it possible to promote formation of new phases (borides and carboborides of iron and to predict the phase composition of the coatings

  18. Ceramic composite resistors of B4C modified by TIO2 and glass phase

    International Nuclear Information System (INIS)

    Klimiec, E.; Zaraska, W.; Stobiecki, T.

    1998-01-01

    Technical progress in the manufacturing technology of composite materials resulted in arising of new generation of bulk resistors, resistant to high levels of overloads and high temperature. These resistors can be applied in extremely heavy working conditions, for instance in cooperation with ignition circuits. The resistors investigated in our research were performed on the basis of ceramic composite consisted of semiconductor boron carbide B 4 C as conductive phase, aluminium oxide Al 2 O 3 and non-alkali glass as insulators and titanium dioxide TiO 2 . The technological procedure of the fabrication of resistors and the results of the tests, such as temperature dependence of the electrical resistance exploitation trials, are presented. (author)

  19. Fine Structure Study of the Plasma Coatings B4C-Ni-P

    Science.gov (United States)

    Kornienko, E. E.; Bezrukova, V. A.; Kuz'min, V. I.; Lozhkin, V. S.; Tutunkova, M. K.

    2017-12-01

    The article considers structure of coatings formed of the B4C-Ni-P powder. The coatings were deposited using air-plasma spraying with the unit for annular injection of powder. The pipes from steel 20 (0.2 % C) were used as a substrate. The structure and phase composition of the coatings were studied by optical microscopy, scanning electron microscopy, transmission electron microscopy and X-ray diffractometry. It is shown that high-density composite coatings consisting of boron carbide particles distributed in the nickel boride metal matrix are formed using air-plasma spraying. The areas with round inclusions characterized by the increased amount of nickel, phosphorus and boron are located around the boron carbide particles. Boron oxides and nickel oxides are also present in the coatings. Thin interlayers with amorphous-crystalline structure are formed around the boron carbide particles. The thickness of these interlayers does not exceed 1 μm. The metal matrix material represents areas with nanocrystalline structure and columnar crystals.

  20. Study of influence content of TiB2 by reaction in situ B4C and TiC in mechanical properties on B4C ceramics

    International Nuclear Information System (INIS)

    Coelho, M.L. Ramos; Bressiani, J.C.; Gomide, R.G.; Andrade, F.A. de

    2012-01-01

    The low density of ceramic materials promoted a change in research lines in the defense field. Research efforts and development directed to obtaining products of high density sintered of Al2O3, SiC and B4C, using different routes, both traditional as innovative, led to promising initial results, which justify the convergence of skills for the consolidation of research lines and the nationalization that sintered components of B4C with characteristics and properties compatible with the technical requirements established for the ballistic application. The low density of boron carbide (2.52 g/cm 3 ) gives in the final product a weight approximately 30% lower than armor made of alumina (3.96 g/cm 3 ). (author)

  1. Enhanced tensile strength and thermal conductivity in copper diamond composites with B4C coating.

    Science.gov (United States)

    Sun, Youhong; He, Linkai; Zhang, Chi; Meng, Qingnan; Liu, Baochang; Gao, Ke; Wen, Mao; Zheng, Weitao

    2017-09-06

    Boron carbide (B 4 C) coating on diamond particle is synthesized by heating diamond particles in a powder mix of H 3 BO 3 and B in Ar atmosphere. The composition, bond state and coverage fraction of boron carbide coating on diamond particles are investigated. The boron carbide coating favors to grow on diamond (100) surface rather than on diamond (111) surface. Cu matrix composites reinforced with B 4 C-coated diamond particles were made by powder metallurgy. The addition of B 4 C coating gave rise to a dense composite. The influence of B 4 C coating on both tensile strength and thermal conductivity of the composite were investigated. When the B 4 C fully covered on diamond particles, the composite exhibited a greatly increase in tensile strength (115 MPa) which was much higher than that for uncoated-diamond/Cu (60 MPa) composites. Meanwhile, a high thermal conductivity of 687 W/mK was achieved in the B 4 C-coated-diamond/Cu composites.

  2. The mean grain size determination of boron carbide (B4C)-aluminium (Al) and boron carbide (B4C)-nickel (Ni) composites by ultrasonic velocity technique

    International Nuclear Information System (INIS)

    Unal, Ridvan; Sarpuen, Ismail H.; Yalim, H. Ali; Erol, Ayhan; Ozdemir, Tuba; Tuncel, Sabri

    2006-01-01

    In this study, the mean grain size of ceramic-metal composites, made from boron carbide (B 4 C)-aluminium (Al)-nickel (Ni) powders, has been determined with ultrasonic velocity technique by using a 2 MHz transducer. An ultrasonic velocity-grain size master graph was plotted using a 4 MHz ultrasonic transducer. The results were compared to the mean grain size obtained from SEM (Scanning Electron Microscopy) images

  3. Investigation of addition of B 4C particles coated by nano-TiB II on microstructure and mechanical behavior of Al-B 4C composites

    Science.gov (United States)

    Abdizadeh, H.; Baharvandi, H. R.; Jebelli, F. B.; Ehsani, N.

    2007-07-01

    In this research, a casting system was designed for manufacturing Al-B 4C composites in 5, 10 and 15 vol.%B 4C, while two types of particles (non coated and coated with nano-TiB II by sol-gel method) were added at 800 and 1000°C. The resulting composites were tested for their mechanical properties and microstructure to study the effect of coating and temperature parameters. Mechanical properties such as tensile strength and hardness were higher in the case of coated particles in 1000°C, compared to the similar samples in 800°C and also the composites with non coated particles. It is also observed that these properties improve with increasing the fraction of particles (up to 10 vol.%). X-ray diffraction studies also confirmed the effective role of coating in appearing of boron carbide peak in diffraction patterns. Additionally, the distribution of B 4C particles in the matrix is found to be more uniform in samples with coated particles. The wetability of particles with molten alloy was also improved. In general, the results show that manufacturing these composites by vortex method in case of using non coated boron carbide powders is not successful, while coating with nano-TiB II and increasing casting temperature can improve the wetability and consequently the incorporation of particles.

  4. Wetting of B4C, TiC and graphite substrates by molten Mg

    International Nuclear Information System (INIS)

    Zhang Dan; Shen Ping; Shi Laixin; Jiang Qichuan

    2011-01-01

    Highlights: → The wettability of TiC, B4C and C by molten Mg was determined using an improved sessile drop method. → A new method to evaluate the wetting behavior coupled with evaporation and reaction was proposed. → The bonding characteristics in the Mg/B4C, Mg/TiC and Mg/graphite systems were evaluated. - Abstract: The isotherm wetting of B 4 C, TiC and graphite substrates by molten Mg was studied in a flowing Ar atmosphere at 973-1173 K using an improved sessile drop method. The initial contact angles are in the ranges of 95-87 deg., 74-60 deg. and 142-124 deg., respectively, moderately depending on the temperature. All the systems are non-reactive in nature; however, the presence of impurity of free boron at the B 4 C surface gave rise to the chemical reaction with molten Mg and thus promoted the wettability to a certain degree. A new method was proposed to evaluate the wetting behavior coupled with evaporation and chemical reaction. Furthermore, based on the comparison of the work of adhesion and cohesion, the bonding in the Mg/B 4 C and Mg/TiC systems is presumably mainly chemical while that in the Mg/graphite system is physical.

  5. Enhancement of thermal neutron attenuation of nano-B4C, -BN dispersed neutron shielding polymer nanocomposites

    International Nuclear Information System (INIS)

    Kim, Jaewoo; Lee, Byung-Chul; Uhm, Young Rang; Miller, William H.

    2014-01-01

    Highlights: • Preparation of B 4 C and BN nanopowders using a simple ball milling process. • Homogeneous dispersion and strong adhesion of nano-B 4 C and -BN with polymer matrix. • Enhancement of mechanical properties of the nanocomposites compared to their micro counterparts. • Enhancement of thermal neutron attenuation of the nanocomposites. - Abstract: Nano-sized boron carbide (B 4 C) and boron nitride (BN) powder were prepared using ball milling. Micro- and milled nano-powders were melt blended with high density polyethylene (HDPE) using a polymer mixer followed by hot pressing to fabricate sheet composites. The tensile and flexural strengths of HDPE nanocomposites were ∼20% higher than their micro counterparts, while those for latter decreased compared to neat HDPE. Thermal neutrons attenuation of the prepared HDPE nanocomposites was evaluated using a monochromatic ∼0.025 eV neutron beam. Thermal neutron attenuation of the HDPE nanocomposites was greatly enhanced compared to their micro counterparts at the same B-10 areal densities. Monte Carlo n-Particles (MCNP) simulations based on the lattice structure modeling also shows the similar filler size dependent thermal neutron absorption

  6. B4C-MODIFIED SiO2-PHENOLIC Composites for Enhanced Ablation Resistance

    Science.gov (United States)

    Li, Maoyuan; Lu, Lin; Dai, Zhen; Hong, Yiqiang; Chen, Weiwei; Zhang, Yuping; Qiao, Yingjie

    In the present paper, the silica-phenolic composite (S-Ph) composites with different amount of B4C were prepared, and the ablation tests of these composites were carried out using oxygen-acetylene jet. The ablation process was systematically investigated. The addition of B4C with appropriate amount can efficiently improve the ablation resistance of S-Ph. The results showed that S-Ph containing B4C powder of 2wt.% exhibited the lowest linear and mass ablation rate. The influence mechanism for the results was analyzed deeply. The surface morphologies, phase composition, density and thermal conductivity of composites were characterized using a scanning electron microscope (SEM), X-Ray Diffraction (XRD), Archimedes method, and thermal conductivity meter, respectively. The present investigation will provide a theoretical basis for the preparation of the ablation resistant material.

  7. Application of full factorial design to study the tribological properties of AA6061-B4C and AA6061-B4C-MoS2 composites

    Directory of Open Access Journals (Sweden)

    Monikandan V. V.

    2018-03-01

    Full Text Available This study statistically analyzes the tribological properties of AA6061-10 wt. % B4C mono composite and AA6061-10 wt.% B4C-7.5 wt. % MoS2 hybrid composite. The tribological behavior of the composites was studied at atmospheric conditions using a pin-on-disk tribo-tester. The tribological experiments were conducted as per the full factorial design (FFD experimental scheme. The ANOVA analysis of the wear rate revealed that the three factors, A (MoS2 particles addition, B (applied load, and D (sliding distance presented the physical and statistical significance on the wear rate. The ANOVA analysis of the friction coefficient revealed that the factors B (applied load and C (sliding speed and interaction AB (interaction of MoS2 particles addition and applied load presented the physical and statistical significance on the friction coefficient. It is observed from the main effects plots of the wear rate and friction coefficient that the increase in the levels of factors B (applied load and D (sliding distance increased the wear rate and friction coefficient. However, the wear rate and friction coefficient decreased with the increase in the level of factor A (MoS2 particles addition.

  8. Microstructure and electrical properties of slug-type resistors based on B4C and TiC - ESCA - XPS and impedance spectroscopy investigations

    International Nuclear Information System (INIS)

    Klimiec, E.; Zaraska, W.; Stobiecki, T.; Bak, W.; Starzyk, F.

    2000-01-01

    The microstructure and electrical properties of slug-type resistors based on B 4 C and TiC were investigated. From XPS measurements was deducted that Ti in TiO 2 is in intermediate oxidation number between Ti +4 and Ti +3 . The impedance of both type of resistors is independent on frequency in the range from 10 3 to 10 4 Hz, only very subtle differences above 10 4 Hz are observed. The metallic type conductivity in TiC and semiconducting in B 4 C was established. (author)

  9. Effect of secondary phases on the properties of B4C-Al composites

    International Nuclear Information System (INIS)

    Sarikaya, M.; Pysik, A.J.; Ilsay, I.A.; Snowden, W.E.

    1985-01-01

    Various secondary phases form during the processing of B 4 C-Al composites depending on the processing variables. The type and distribution of these phases are indicated by the reactions which take place during the densification process. Microstructures of the samples prepared under different processing conditions are investigated and correlated with the mechanical properties

  10. TEM characterization of La/B4C multilayer systems by the geometric phase method

    NARCIS (Netherlands)

    Häussler, D.; Spiecker, E.; Yang, S.; Jäger, W.; Störmer, M.; Bormann, R.; Zwicker, G.

    2005-01-01

    New La/B4C multilayer systems with layer thicknesses in the nanometer range have been deposited onto structured silicon (001) surfaces by magnetron sputtering and have been characterized by transmission electron microscopy (TEM). By applying a geometric phase method which has been originally

  11. B4C protective coating under irradiation by QSPA-T intensive plasma fluxes

    Science.gov (United States)

    Buzhinskij, O. I.; Barsuk, V. A.; Begrambekov, L. B.; Klimov, N. S.; Otroshchenko, V. G.; Putric, A. B.

    2016-12-01

    The effect of the QSPA-T pulsed plasma irradiation on the crystalline boron carbide B4C coating was examined. The duration of the rectangular plasma pulses was 0.5 ms with an interval of 5-10 min between pulses. The maximum power density in the central part of plasma stream was 1 GW/m2. The coating thickness varied from 20 to 40 μm on different surface areas. Modification of the surface layers and transformation of the coating at elevated temperature under plasma pulse irradiation during four successive series of impulses are described. It is shown that the boron carbide coating withstood the full cycle of tests under irradiation with 100 plasma pulses with peak power density of 1GW/m2. Constitutive surface deterioration was not detected and the boron carbide coating kept crystal structure B4C throughout the irradiation zone at the surface depth no less 2 μm.

  12. Microstructure and mechanical properties of pressureless sintered B4C- C composite using phenolic resin

    Science.gov (United States)

    Nikravan, A.; Baharvandi, H. R.; Jebelli, F. B.; Abdizadeh, H.; Ehsani, N.

    2007-10-01

    Boron carbide is an extremely promising material for a variety of applications that require high hardness and good wear resistance. However, due to the very high sintering temperatures which are required for B4C densification, wide spread use of that is limited. Various solutions have been studied to modifying densification behavior of B4C. Pressureless sintering in the presence of different additives has been tried by researchers. The effect of additives such as TiB2, SiC, Al, B, ZrO2, talc and Si have been evaluated. It was shown that the densification and mechanical properties may be improved with sintering aids. The Effects of phenolic resin additive on the microstructure and mechanical properties of B4C were explained in this study. Experimental composition was batched corresponding from 0 to 10 wt% of the additive. All samples were sintered for 60 minutes at 2150°C. The heating and cooling rates were 10°C/min for all samples. It was found that below 7.5 wt% of phenolic resin additive, the density increased with additive increasing and above that, decreased by phenolic resin addition. Mechanical properties such as fracture toughness, strength and hardness increased as a result of densification enhancement.

  13. Evaluation of drilling Al/B4C composites with carbide drills

    Directory of Open Access Journals (Sweden)

    Ali Rıza Motorcu

    2016-08-01

    Full Text Available In this study, cutting forces and torque was evaluated through Taguchi Method (TM in the drilling of the high density B4C particle reinforced composites, which were produced through powder metallurgy-hot pressing method, with coated and uncoated carbide drills. Cutting speed (18, 25 and 35 m/min, feed rate (0.08, 0.112 and 0.16 mm/rev, coating properties (coated and uncoated and the amounts of particle reinforcement (5%, 10% and 15% B4C were used as the control factors. It was observed that the increased feed rate and particle reinforcement increased the axial force and torque, and decreased the cutting speed. The uncoated drills had a better performance than the coated drills. The amount of B4C reinforcement was observed to be the most effective parameter on the axial force and torque with the contribution ratios of 96.6% and 49.1%, respectively. Moreover, the correlation coefficients (R2 of the first order predictive equations developed for the axial force and torque were calculated as 0.895 and 0.854, respectively.

  14. Effects of Micro- and Nano-B4C Fillers on Mechanical Properties of Epoxy Composites

    International Nuclear Information System (INIS)

    Jun, Ji Heon; Kim, Jae Woo; Uhm, Young Rang; Rhee, Chang Kyu

    2010-01-01

    Use of nuclear energy always requires safe and efficient transportation and storage of the radioactive wastes. In this regard, development of light and durable materials to shield various radiations is very important. In order to shield neutrons emitted from the spent nuclear fuel, a composite system of epoxy resin and B 4 C filler has been introduced. In this system, high concentration of hydrogen and boron in epoxy matrix can effectively attenuate high-energy neutrons and absorb thermal neutrons, respectively. However, adding fillers into the epoxy matrix has been known to deteriorate the mechanical properties of the epoxy composite because the volume occupied by fillers is equal to the loss volume of matrix resin and adhesion between the particles and the epoxy resin is in general poor. The deterioration of mechanical properties of the boron-epoxy composite makes its application as a neutron shielding material difficult. It should provide a mechanical reliability to endure exterior stresses including sudden deformation, friction and thermal shock, etc. Thus, it is a key issue in producing an epoxy-filler composite to suppress mechanical deterioration while maintaining the shielding capability simultaneously. In this study, micro- and nano-B 4 C particles were dispersed in the three-different epoxy matrix systems. The mechanical properties of the composites were compared with the pure epoxy resin to assess the change of mechanical deterioration. The effect of B 4 C particle size on the mechanical properties of the epoxy composites was also investigated

  15. Preparation and characterization of B4C coatings for advanced research light sources.

    Science.gov (United States)

    Störmer, Michael; Siewert, Frank; Sinn, Harald

    2016-01-01

    X-ray optical elements are required for beam transport at the current and upcoming free-electron lasers and synchrotron sources. An X-ray mirror is a combination of a substrate and a coating. The demand for large mirrors with single layers consisting of light or heavy elements has increased during the last few decades; surface finishing technology is currently able to process mirror lengths up to 1 m with microroughness at the sub-nanometre level. Additionally, thin-film fabrication is able to deposit a suitable single-layer material, such as boron carbide (B4C), some tens of nanometres thick. After deposition, the mirror should provide excellent X-ray optical properties with respect to coating thickness errors, microroughness values and slope errors; thereby enabling the mirror to transport the X-ray beam with high reflectivity, high beam flux and an undistorted wavefront to an experimental station. At the European XFEL, the technical specifications of the future mirrors are extraordinarily challenging. The acceptable shape error of the mirrors is below 2 nm along the whole length of 1 m. At the Helmholtz-Zentrum Geesthacht (HZG), amorphous layers of boron carbide with thicknesses in the range 30-60 nm were fabricated using the HZG sputtering facility, which is able to cover areas up to 1500 mm long by 120 mm wide in one step using rectangular B4C sputtering targets. The available deposition area is suitable for the specified X-ray mirror dimensions of upcoming advanced research light sources such as the European XFEL. The coatings produced were investigated by means of X-ray reflectometry and interference microscopy. The experimental results for the B4C layers are discussed according to thickness uniformity, density, microroughness and thermal stability. The variation of layer thickness in the tangential and sagittal directions was investigated in order to estimate the achieved level of uniformity over the whole deposition area, which is considerably

  16. Study on the influence of the B4C layer thickness on the neutron flux and energy distribution shape in multi-electrode ionisation chamber.

    Science.gov (United States)

    Tymińska, K; Maciak, M; Ośko, J; Tulik, P; Zielczyński, M; Gryziński, M A

    2014-10-01

    A model of a multi-electrode ionisation chamber, with polypropylene electrodes coated with a thin layer of B4C was created within Monte Carlo N-Particle Transport Code (MCNPX) and Fluktuierende Kaskade (FLUKA) codes. The influence of the layer thickness on neutron absorption in B4C and on the neutron spectra in the consecutive intra-electrode gas volumes has been studied using the MCNPX and FLUKA codes. The results will be used for designing the new type of the ionisation chamber. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  17. Stability and normal incidence reflectivity of W/B4C multilayer mirror near the boron K absorption edge.

    Science.gov (United States)

    Rao, P N; Rai, S K; Nayak, M; Lodha, G S

    2013-09-01

    A multilayer structure consisting of alternate layers of W and B4C has been deposited using a magnetron sputtering system. The structure of the as-deposited and vacuum-annealed W/B4C multilayer sample has been characterized using grazing incidence x-ray reflectivity, grazing incidence diffraction, and the normal incidence reflectivity has been measured using synchrotron radiation. A two-layer model consisting of tungsten and boron carbide is presented. The multilayer structure was found to be stable after 800°C annealing. Grazing incidence x-ray diffraction measurements suggested that W is polycrystalline with small grain size. No signature of tungsten carbide or tungsten boride formation could be observed during the annealing treatments. A near normal incidence soft x-ray reflectivity (SXRR) of ~8.3% was obtained at 6.8 nm wavelength. A little drop (~1%) in SXRR after 800°C annealing suggested that there were no compositional changes within the layers during the annealing treatments.

  18. Consolidation of B4C-TaB2 eutectic composites by spark plasma sintering

    Directory of Open Access Journals (Sweden)

    Dmytro Demirskyi

    2015-12-01

    Full Text Available The in situ synthesis/consolidation of B4C-TaB2 eutectic composites by spark plasma sintering (SPS is reported. The microstructure–property relations were determined for composites with the B4C-TaB2 eutectic composition as functions of TaB2 content, and TaB2-TaB2 interlamellar spacing. A clear maximum in fracture toughness was identified (∼4.5 MPa m1/2 for eutectic composites with interlamellar spacing between 0.9 and 1.1 μm. The composites with the hypereutectic composition of 40 mol.% TaB2 obtained by SPS exhibited lower Vickers hardness (25–26 GPa but higher indentation fracture toughness (up to 4.9 MPa m1/2 than eutectic composites with 30–35 mol.% of TaB2.

  19. La/B(4)C multilayer mirrors with an additional wavelength suppression.

    Science.gov (United States)

    Naujok, Philipp; Yulin, Sergiy; Bianco, Anna; Mahne, Nicola; Kaiser, Norbert; Tünnermann, Andreas

    2015-02-23

    In this paper, the authors report on La/B(4)C multilayer mirrors designed for an incidence angle of 45° with both maximum reflectivity at a wavelength of 6.7 nm and reflectivity suppression at a wavelength of 20.1 nm. These mirrors were deposited for the EIS-TIMER at the FERMI@Elettra Free Electron Laser. The multilayer structure and optical properties were characterized using grazing incidence X-ray reflectometry with Cu-K(α) radiation and EUV reflectometry in the spectral region of 6.5 - 21.0 nm. An anti-reflective coating designed at the wavelength of 20.1 nm had to be deposited on top of the high reflective La/B(4)C multilayer mirror optimized at a wavelength of 6.7 nm. Measured reflectivities of 53.4% at the wavelength of 6.72 nm and 0.15% at the wavelength of 20.1 nm were simultaneously achieved. It is shown that the reflectivity loss at the wavelength of 6.7 nm due to the utilization of antireflective coating designed at the wavelength of 20.1 nm can be minimized up to 1.0%.

  20. Enhancement of dispersion and adhesion of B4C particles in epoxy resin using direct ultrasonic excitation

    International Nuclear Information System (INIS)

    Jun, Jiheon; Kim, Jaewoo; Bae, Yeonjoo; Seo, Young Soo

    2011-01-01

    Highlights: → Enhanced adhesion and dispersion of B 4 C particles in epoxy resin was achieved. → FTIR spectrum was used for examination of B 4 C adhesion with epoxy resin. → Direct ultrasonic excitation causes enhanced surface treatment of B 4 C. → We developed an epoxy based neutron shield with higher mechanical properties. - Abstract: Enhancement of the mechanical properties of the B 4 C/epoxy composites, which is used as a neutron shield for spent nuclear fuel cask, was achieved by direct ultrasonic dispersion of the B 4 C particles in the hardener using an immersed horn, while those prepared without direct ultrasonic dispersion showed insufficient adhesion as well as some agglomerates in the epoxy resin. Degrees of agglomeration and adhesion were analyzed by means of the SEM images and the FTIR peaks belong to C-C stretching mode of the hardener ring, which was lowered and flattened by van der Waals interaction between the B 4 C particles and the hardener ring substituent. The tensile strength of the B 4 C/epoxy composites prepared by direct ultrasonic dispersion was maintained (or increased) compared to that for the neat epoxy matrix, while those prepared without ultrasonic dispersion were degraded significantly. Consequently, direct ultrasonic dispersion process developed in this investigation could achieve uniform dispersion as well as strong adhesion of the B 4 C particles in/with the epoxy matrix enhancing the material properties without any chemical treatment resulting unwanted impurities.

  1. Ballistic Impact Behavior of Nacre-Like Laminated Composites Consisting of B4C Tablets and Polyurea Matrix

    Science.gov (United States)

    Grujicic, M.; Snipes, J. S.; Ramaswami, S.

    2016-03-01

    A nacre-like composite armor consisting of B4C tablets and polyurea matrix is modeled, and its ballistic impact behavior and penetration resistance (under a normal and a 15°-oblique impact by a solid right circular cylindrical projectile) were analyzed using a series of transient, nonlinear dynamic, finite-element analyses. Nacre is a biological material constituting the innermost layer of the shells of gastropods and bivalves. It consists of polygonal tablets of aragonite, tessellated to form individual layers and having the adjacent layers as well as the tablets within a layer bonded by a biopolymer. Due to its highly complex hierarchical microstructure, nacre possesses an outstanding combination of mechanical properties, the properties which are far superior to the ones that are predicted using the homogenization techniques such as the rule of mixtures. The results of the transient nonlinear dynamic analysis pertaining to the ballistic impact response and the penetration resistance of the modeled nacre-like armor are compared with their counterparts for the B4C single-block armor having an identical areal density. Furthermore, the effect of various nacre microstructural features (e.g., surface profiling, micron-scale asperities, mineral bridges between the overlapping tablets lying in adjacent layers) on the ballistic penetration resistance of the nacre-like composite armor is investigated in order to identify an optimal nacre-like composite-armor architecture having the largest penetration resistance. The results obtained clearly show that a nacre-like armor possesses a superior penetration resistance relative to its monolithic counterpart, and that the nacre microstructural features considered play a critical role in the armor penetration resistance.

  2. A polyethylene-B4C based concrete for enhanced neutron shielding at neutron research facilities

    Science.gov (United States)

    DiJulio, D. D.; Cooper-Jensen, C. P.; Perrey, H.; Fissum, K.; Rofors, E.; Scherzinger, J.; Bentley, P. M.

    2017-07-01

    We present the development of a specialized concrete for neutron shielding at neutron research facilities, based on the addition of hydrogen atoms in the form of polyethylene and also B4C for enhancing the neutron capture properties of the concrete. We show information on the mechanical properties of the concrete and the neutronics, in particular its relevance to modern spallation neutron sources, such as the European Spallation Source (ESS), currently under construction in Lund, Sweden. The new concrete exhibits a 15% lower mass density, a compressible strength of 50% relative to a standard concrete and a significant increase in performance of shielding against MeV neutrons and lower energies. The concrete could find application at the ESS in for example common shielding components, individual beamline shielding and instrument caves. Initial neutronic tests of the concrete, carried out at Lund University, have also verified the performance in the MeV neutron energy range and the results are presented.

  3. Optimization of laser cladding of cold spray coatings with B4C and Ni powders

    Science.gov (United States)

    Fomin, V. M.; Golyshev, A. A.; Malikov, A. G.; Orishich, A. M.; Filippov, A. A.; Ryashin, N. S.

    2017-12-01

    In the present work, a combined method is considered for the production of a metal-matrix composite coating based on Ni and B4C. The coating is created by consistently applied methods: cold spray and laser cladding. The conditions of obtaining cermet layers are investigated depending on the parameters of laser cladding and cold spray. It is shown that the laser track structure significantly changes in accordance to the size of ceramic particles ranging 3-75 µm and its concentration. It is shown that the most perspective layers for additive manufacturing could be obtain from cold spray coatings with ceramic concentrations more than 50% by weight treated in the heat-conductivity laser mode.

  4. Optical properties of boron carbide near the boron K edge evaluated by soft-x-ray reflectometry from a Ru/B(4)C multilayer.

    Science.gov (United States)

    Ksenzov, Dmitriy; Panzner, Tobias; Schlemper, Christoph; Morawe, Christian; Pietsch, Ullrich

    2009-12-10

    Soft-x-ray Bragg reflection from two Ru/B(4)C multilayers with 10 and 63 periods was used for independent determination of both real and imaginary parts of the refractive index n = 1 - delta + ibeta close to the boron K edge (approximately 188 eV). Prior to soft x-ray measurements, the structural parameters of the multilayers were determined by x-ray reflectometry using hard x rays. For the 63-period sample, the optical properties based on the predictions made for elemental boron major deviations were found close to the K edge of boron for the 10-period sample explained by chemical bonding of boron to B(4)C and various boron oxides.

  5. Comparison of microstructural and mechanical properties of Al–TiC, Al–B4C and Al–TiC–B4C composites prepared by casting techniques

    International Nuclear Information System (INIS)

    Mazaheri, Y.; Meratian, M.; Emadi, R.; Najarian, A.R.

    2013-01-01

    In the present work, production of Al–10%TiC, Al–10% B 4 C, Al–5%TiC–5%B 4 C (volume fraction) composites by casting techniques were studied. However, casting techniques suffers from poor incorporation and distribution of the reinforcement particles in the matrix. These problems become especially significant as the reinforcement size decreases due to greater agglomeration tendency and reduced wettability of the particles with the melt. Microstructure characterization of the composite samples was investigated by using scanning electron microscopy (SEM) equipped with energy dispersive spectroscopy (EDS) and X-ray diffractometer (XRD).The results showed heat treatment of B 4 C particles and addition of TiC particles with the flux improved the wettability and incorporation of reinforcement particles into melt. Mechanical characterization of samples showed that maximum hardness had belonged to Al–5%TiC–5%B 4 C composite, maximum yield and tensile strength had belonged to Al–10%B 4 C composite and maximum elongation had belonged to Al–10%TiC composite. Furthermore, wear properties of composites revealed the better behavior for Al–B 4 C composite.

  6. Spectral characterisation of aperiodic normal-incidence Sb/B4C multilayer mirrors for the λ < 124 Å range

    Science.gov (United States)

    Vishnyakov, E. A.; Kopylets, I. A.; Kondratenko, V. V.; Kolesnikov, A. O.; Pirozhkov, A. S.; Ragozin, E. N.; Shatokhin, A. N.

    2018-03-01

    Three broadband aperiodic Sb/B4C multilayer mirrors were synthesised for the purposes of soft X-ray optics and spectroscopy in the wavelength range beyond the L-edge of Si (λ matrix with 13 × 13 μm sized pixels). The experimental spectra are compared with theoretical calculations. The effect of lower antimony and B4C layer densities on the reflection spectra is discussed.

  7. Grazing incidence Fe-line telescopes using W/B4C multilayers

    DEFF Research Database (Denmark)

    Joensen, K. D.; Gorenstein, P.; Christensen, Finn Erland

    1995-01-01

    The loss of throughput observed at higher energies for traditional grazing-incidence X-ray telescopes coated with high-Z elements can be partly countered by employing multilayers on the outermost reflectors. Using 8-keV reflectivity data from a periodic W/B4C multilayer, the expected performance...... of intermediate-sized telescopes of (1) the nested Kirkpatrick-Baez geometry and (2) the conical approximation to a nested Wolter-I geometry is computed. Depending on the multilayer design, the throughput was increased by a factor of 3 to 5 in a 1.5-keV wide band, or by 30% to 100% in a 3-keV-wide band. This gain...... is obtained at the expense of a 20% to 30% loss of throughput over the 2-to 4-keV band. These designs lend themselves well to astrophysics missions, such as spectroscopy of the H- and He-like iron emission lines (6.4 to 7.1 keV). The technology for multilayer coating, mounting, and configuring of the flat...

  8. Analytical support for the B4C control rod test QUENCH-07

    International Nuclear Information System (INIS)

    Homann, C.; Hering, W.; Fernandez Benitez, J.A.; Ortega Bernardo, M.

    2003-04-01

    Degradation of B 4 C absorber rods during a beyond design accident in a nuclear power reactor may be a safety concern. Among others, the integral test QUENCH-07 is performed in the FZK QUENCH facility and supported by analytical work within the Euratom Fifth Framework Programme on Nuclear Fission Safety to get a more profound database. Since the test differed substantially from previous QUENCH tests, much more work had to be done for pretest calculations than usual to guarantee the safety of the facility and to derive the test protocol. Several institutions shared in this work with different computer code systems, as used for nuclear reactor safety analyses. Due to this effort, problems could be identified and solved, leading to several modifications of the originally planned test conduct, until a feasible test protocol could be derived and recommended. All calculations showed the same trends. Especially the high temperatures and hence the small safety margin for the facility were a concern. In this report, contributions of various authors, engaged in this work, are presented. The test QUENCH-07 and the related computational support by the engaged institutions were co-financed by the European Community under the Euratom Fifth Framework Programme on Nuclear Fission Safety 1998 - 2002 (COLOSS Project, contract No. FIKS-CT-1999-00002). (orig.)

  9. Low-pressure RF remote plasma cleaning of carbon-contaminated B4C-coated optics

    Science.gov (United States)

    Moreno Fernández, H.; Thomasset, M.; Sauthier, G.; Rogler, D.; Dietsch, R.; Barrett, R.; Carlino, V.; Pellegrin, E.

    2017-05-01

    Boron carbide (B4C) - due to its exceptional mechanical properties - is one of the few existing materials that can withstand the extremely high brilliance of the photon beam from free electron lasers (FELs) and is thus of considerable interest for optical applications in this field. However, as in the case of many other optics operated at modern accelerator-, plasma-, or laser-based light source facilities, B4C-coated optics are subject to ubiquitous carbon contaminations. These contaminations - that are presumably produced via cracking of CHx and CO2 molecules by photoelectrons emitted from the optical components - represent a serious issue for the operation of the pertinent high performance beamlines due to a severe reduction of photon flux and beam coherence, not necessarily restricted to the photon energy range of the carbon K-edge. Thus, a variety of B4C cleaning technologies have been developed at different laboratories with varying success [1]. Here, we present a study regarding the low-pressure RF plasma cleaning of a series of carbon-contaminated B4C test samples via an inductively coupled O2/Ar and Ar/H2 remote RF plasma produced using the IBSS GV10x plasma source following previous studies using the same RF plasma source [2, 3]. Results regarding the chemistry, morphology as well as other aspects of the B4C optical coatings and surfaces before and after the plasma cleaning process are reported.

  10. Coatings for FEL optics: preparation and characterization of B4C and Pt.

    Science.gov (United States)

    Störmer, Michael; Siewert, Frank; Horstmann, Christian; Buchheim, Jana; Gwalt, Grzegorz

    2018-01-01

    Large X-ray mirrors are required for beam transport at both present-day and future free-electron lasers (FELs) and synchrotron sources worldwide. The demand for large mirrors with lengths up to 1 m single layers consisting of light or heavy elements has increased during the last few decades. Accordingly, surface finishing technology is now able to produce large substrate lengths with micro-roughness on the sub-nanometer scale. At the Helmholtz-Zentrum Geesthacht (HZG), a 4.5 m-long sputtering facility enables us to deposit a desired single-layer material some tens of nanometers thick. For the European XFEL project, the shape error should be less than 2 nm over the whole 1 m X-ray mirror length to ensure the safe and efficient delivery of X-ray beams to the scientific instruments. The challenge is to achieve thin-film deposition on silicon substrates, benders and gratings without any change in mirror shape. Thin films of boron carbide and platinum with a thickness in the range 30-100 nm were manufactured using the HZG sputtering facility. This setup is able to cover areas of up to 1500 mm × 120 mm in one step using rectangular sputtering sources. The coatings produced were characterized using various thin-film methods. It was possible to improve the coating process to achieve a very high uniformity of the layer thickness. The movement of the substrate in front of the sputtering source has been optimized. A variation in B 4 C layer thickness below 1 nm (peak-to-valley) was achieved at a mean thickness of 51.8 nm over a deposition length of 1.5 m. In the case of Pt, reflectometry and micro-roughness measurements were performed. The uniformity in layer thickness was about 1 nm (peak-to-valley). The micro-roughness of the Pt layers showed no significant change in the coated state for layer thicknesses of 32 nm and 102 nm compared with the uncoated substrate state. The experimental results achieved will be discussed with regard to current

  11. Mechanical and Micro structural Characterization of Al-Al/B4C Laminated Composites Depending on Manufacturing Parameters

    Science.gov (United States)

    Göçer, A.; Nair, F.; Karamış, M. B.

    2018-01-01

    In this study, it is aimed to produce a layered composite structure with Al sheath and Al / B4C cored by extrusion technique and to characterize the mechanical and micro structure of the products. In the production of composite billets, powder in tube (PIT) method was used. In this method, Al7075 (ø 30 mm) tube is filled with Al2124 / B4C powder mixtures. The semi-finished composite billets were sintered at 500 ° C for 1 hour and extruded at the extrusion ratios of R = 14 R = 9 and R = 6.25 at the same temperature to obtain circular cross-section rods. The density changes, hardness distributions and sheath-core section ratios of these bars were determined. The changes of these values depending on the extrusion rate and B4C ratio were investigated. It is also revealed in the micro structure changes depending on these ratios.

  12. Optimization of Squeeze Casting Process Parameters Using Taguchi in LM13 Matrix B4C Reinforced Composites

    Science.gov (United States)

    Akhil, K. T.; Arul, Sanjivi

    2018-02-01

    Aluminium metal matrix composite has widely used in aerospace and automobile industry due to its high strength to weight ratio. Aluminium LM13 matrix B4C reinforced composites are mainly manufactured by Squeeze casting process. The present work optimizes squeeze casting process parameters using Taguchi method. The control factors used for the experiments were Squeeze Pressure, Die Preheat Temperature and weight percentage of Boron Carbide (B4C) along with multiple performance characteristic of Hardness, Ultimate Tensile Strength (UTS) and Yield Strength (YS). The L27 orthogonal array was used for experimental design. Analysis of variance (ANOVA) is used to determine the significant factor and found out that Squeeze pressure is the most significant factor followed by percentage of B4C.

  13. Resonant soft x-ray reflectivity of Me/B(4)C multilayers near the boron K edge.

    Science.gov (United States)

    Ksenzov, Dmitriy; Schlemper, Christoph; Pietsch, Ullrich

    2010-09-01

    Energy dependence of the optical constants of boron carbide in the short period Ru/B(4)C and Mo/B(4)C multilayers (MLs) are evaluated from complete reflectivity scans across the boron K edge using the energy-resolved photon-in-photon-out method. Differences between the refractive indices of the B(4)Cmaterial inside and close to the surface are obtained from the peak profile of the first order ML Bragg peak and the reflection profile near the critical angle of total external reflection close to the surface. Where a Mo/B(4)C ML with narrow barrier layers appears as a homogeneous ML at all energies, a Ru/B(4)C ML exhibits another chemical nature of boron at the surface compared to the bulk. From evaluation of the critical angle of total external reflection in the energy range between 184 and 186eV, we found an enriched concentration of metallic boron inside the Ru-rich layer at the surface, which is not visible in other energy ranges.

  14. Transmission electron microscope studies of the chromium cast iron modified at use of B4C addition

    Directory of Open Access Journals (Sweden)

    K. Labisz

    2010-10-01

    Full Text Available Results of studies of the high alloy chromium cast iron with boron addition in form of the B4C phase powder are presented in this paper.The main field of interest is the identification of phases based on the transmission electron microscope study, occurred in this alloy aftersolidification process. The structure mainly consists of the austenite matrix and M7C3 carbide identified as the Cr7C3 phase.

  15. PRESSURELESS SINTERING OF B4C-NANOTiB2 NANOCOMPOSITE BY ADDITION OF Fe AND Ni AS SINTERING AIDS

    Directory of Open Access Journals (Sweden)

    M. M. Mohammadi Samani

    2014-12-01

    Full Text Available B4C and its composites with TiB2 as second phase continues to be extensively used as the preferred ceramic material in military applications as armor systems for absorbing and dissipating kinetic energy from high velocity projectiles. It also exhibits a high melting point (2427 °C, and high neutron absorption cross section. Pressureless sintering of the B 4C-nanoTiB2 nanocomposite using small amount of Fe and Ni (≤3 Wt% as sintering aids was investigated in order to clarify the role of Fe and Ni additions on the mechanical and microstructural properties of B4C-nanoTiB2 nanocomposites. Different amount of Fe and Ni, mainly 1 to 3 Wt% were added to the base material. Pressureless sintering was conducted at 2175, 2225 and 2300 °C. It was found that Addition of 3 Wt% Fe and 3 wt% Ni and sintering at 2300 °C resulted in improving the density of the samples to about 99% of theoretical density. The nanocomposite samples exhibited high density, hardness, and microstructural uniformity.

  16. In Situ Preparation and Thermoelectric Properties of B4C1- x -TiB2 Composites

    Science.gov (United States)

    Feng, Bing; Martin, Hans-Peter; Michaelis, Alexander

    2013-07-01

    B4C1- x -TiB2 composites were prepared by in situ reactive spark plasma sintering of B4C with addition of nano-TiO2 powder. The effect of TiO2 addition on the sinterability of boron carbide was studied. The composition and the microstructure of the dense composites are characterized by means of x-ray diffraction (XRD), scanning electron microscopy (SEM), and energy-dispersive x-ray spectroscopy (EDX). The studies show that the composites contain boron carbide and TiB2 phases with a homogeneous structure. In addition, the correlation between the composition and the thermoelectric properties was investigated. The electrical conductivity of the composite increased with increasing addition of TiO2, and the Seebeck coefficient decreased with TiO2 addition. The percolation threshold ø c for TiB2 in the B4C1- x -TiB2 system was found to be in the range of 0.139 to 0.189. The thermal conductivity was reduced in the whole measuring temperature range from 50°C to 800°C below ø c. Accordingly, a significant enhancement in the dimensionless figure of merit ZT of the composites was achieved compared with that of boron carbide without TiO2 addition, with ZT achieving its maximum value at 10 wt.% TiO2.

  17. Development and Characterization of B4C Reinforced Detonation-Sprayed Al Coatings

    Science.gov (United States)

    Tillmann, W.; Hollingsworth, P. S.; Fischer, G.; Nellesen, J.; Beckmann, F.

    2014-02-01

    Because of their excellent properties aluminum and its alloys cover a wide range of applications especially in the lightweight construction sector. In order to reach a higher strength and wear resistance metal matrix composites (MMCs) are used. Typically Al MMCs are manufactured by casting or extrusion processes. The disadvantage of these production routes is a cost-intensive and time-consuming finishing in terms of grinding and milling. The technique of thermal spraying provides the possibility to coat aluminum parts with MMCs close to their final shape. In addition to the shape accuracy the ductility and toughness of the coated parts are generally higher compared to extruded or casted parts. This study describes the development of detonation-sprayed boron carbide reinforced aluminum coatings on aluminum (EN AW 5754) substrates. The optimization of the coatings was focused on a homogeneous coating structure, a low coating porosity, a high deposition efficiency, a high number of embedded carbides, and a small percentage of oxides. In continuous tensile tests the influence of the MMC coating on the tensile strength was determined. Furthermore, the tensile strength was investigated in a discontinuous tensile test step by step. The different stages of deformation were analyzed by using micro computed tomography. This method enables the observation of tensile specimens in 3D, and consequently the site and moment of crack formation.

  18. Deposition and characterization of B4C/CeO2 multilayers at 6.x nm extreme ultraviolet wavelengths

    Science.gov (United States)

    Sertsu, M. G.; Giglia, A.; Brose, S.; Park, D.; Wang, Z. S.; Mayer, J.; Juschkin, L.; Nicolosi, P.

    2016-03-01

    New multilayers of boron carbide/cerium dioxide (B4C/CeO2) combination on silicon (Si) substrate are manufactured to represent reflective-optics candidates for future lithography at 6.x nm wavelength. This is one of only a few attempts to make multilayers of this kind. Combination of several innovative experiments enables detailed study of optical properties, structural properties, and interface profiles of the multilayers in order to open up a room for further optimization of the manufacturing process. The interface profile is visualized by high-angle annular dark-field imaging which provides highly sensitive contrast to atomic number. Synchrotron based at-wavelength extreme ultraviolet (EUV) reflectance measurements near the boron (B) absorption edge allow derivation of optical parameters with high sensitivity to local atom interactions. X-ray reflectivity measurements at Cu-Kalpha (8 keV ) determine the period of multilayers with high in-depth resolution. By combining these measurements and choosing robust nonlinear curve fitting algorithms, accuracy of the results has been significantly improved. It also enables a comprehensive characterization of multilayers. Interface diffusion is determined to be a major cause for the low reflectivity performance. Optical constants of B4C and CeO2 layers are derived in EUV wavelengths. Besides, optical properties and asymmetric thicknesses of inter-diffusion layers (interlayers) in EUV wavelengths near the boron edge are determined. Finally, ideal reflectivity of the B4C/CeO2 combination is calculated by using optical constants derived from the proposed measurements in order to evaluate the potentiality of the design.

  19. Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra.

    Science.gov (United States)

    Mauri, F; Vast, N; Pickard, C J

    2001-08-20

    Density functional theory is demonstrated to reproduce the 13C and 11B NMR chemical shifts of icosahedral boron carbides with sufficient accuracy to extract previously unresolved structural information from experimental NMR spectra. B4C can be viewed as an arrangement of 3-atom linear chains and 12-atom icosahedra. According to our results, all the chains have a CBC structure. Most of the icosahedra have a B11C structure with the C atom placed in a polar site, and a few percent have a B (12) structure or a B10C2 structure with the two C atoms placed in two antipodal polar sites.

  20. Fabrication of Al5083/B4C surface composite by friction stir processing and its tribological characterization

    Directory of Open Access Journals (Sweden)

    Narayana Yuvaraj

    2015-10-01

    Full Text Available Improved surface properties with the retainment of bulk properties are necessary for a component for enhanced wear characteristics. Friction stir processing (FSP is used to produce such surface composites. Fabrication of 5083 aluminum alloy with reinforced layers of boron carbide (B4C through FSP was carried out. Micro and nano sized B4C particles were used as reinforcements. The friction processed surface composite layer was analyzed through optical and scanning electron microscopical studies. The number of passes and the size of reinforcement play a vital role in the development of surface composites by FSP. Mechanical properties of the friction stir processed surface composites were evaluated through micro hardness and universal tensile tests. The results were compared with the properties of the base metal. The role of reinforcement and number of passes on properties were also evaluated. Tribological performance of the surface composites is tested through pin on disk test. The surface composite layer resulted in three passes with nano particle reinforcement exhibited better properties in hardness, tensile behavior and wear resistance compared to the behavior of the base metal.

  1. A comparison study on the densification behavior and mechanical properties of gelcast vs conventionally formed B4C sintered conventionally and by microwaves

    International Nuclear Information System (INIS)

    Menchhofer, P.A.; Kiggans, J.O.; Morrow, M.S.; Schechter, D.E.

    1996-01-01

    The utilization of microwave energy for reaching high temperatures necessary to densify B 4 C powder is compared with conventional means of sintering by evaluating the mechanical properties after densification. Microwave energy has been shown to be an effective means for achieving high sintered densities, even though temperatures of ∼ 2,250 C are required. In this study, green preforms of B 4 C specimens were sintered by both conventional and microwave heating. This study also utilized an advanced forming method called ''Gelcasting'' developed at ORNL. Gelcasting is a fluid forming process whereby high solids suspensions of powders containing dissolved monomers are cast into a mold, then polymerized or ''gelled'' in situ. This investigation compares microstructures and mechanical properties of both Gelcast B 4 C and ''conventionally'' die-pressed B 4 C. The microstructures and final mechanical properties of B 4 C specimens are discussed

  2. Reactivity and neutron flux measurements in IPEN/MB-01 reactor with B4C burnable poison

    International Nuclear Information System (INIS)

    Fer, Nelson Custodio; Moreira, Joao Manoel Losada

    2000-01-01

    Burnable poison rods, made of B 4 C- Al 2 O 3 pellets with 5.01 mg/cm 3 10 B concentration, have been manufactured for a set of experiments in the IPEN/MB-01 zero-power reactor. Several core parameters which are affected by the burnable poisons rods have been measured. The principal results, for the situation in which the burnable poison rods are located near the absorber rods of a control rod, are they cause a 29% rod worth shadowing, a reduction of 39% in the local void coefficient of reactivity, a reduction of 4.8% in the isothermal temperature coefficient of reactivity, and a reduction of 9% in the thermal neutron flux in the region where the burnable poison rods are located. These experimental results will be used for the validation of burnable poison calculation methods in the CTMSP. (author)

  3. Non-contact XUV metrology of Ru/B4C multilayer optics by means of Hartmann wavefront analysis.

    Science.gov (United States)

    Ruiz-Lopez, Mabel; Dacasa, Hugo; Mahieu, Benoit; Lozano, Magali; Li, Lu; Zeitoun, Philippe; Bleiner, Davide

    2018-02-20

    Short-wavelength imaging, spectroscopy, and lithography scale down the characteristic length-scale to nanometers. This poses tight constraints on the optics finishing tolerances, which is often difficult to characterize. Indeed, even a tiny surface defect degrades the reflectivity and spatial projection of such optics. In this study, we demonstrate experimentally that a Hartmann wavefront sensor for extreme ultraviolet (XUV) wavelengths is an effective non-contact analytical method for inspecting the surface of multilayer optics. The experiment was carried out in a tabletop laboratory using a high-order harmonic generation as an XUV source. The wavefront sensor was used to measure the wavefront errors after the reflection of the XUV beam on a spherical Ru/B 4 C multilayer mirror, scanning a large surface of approximately 40 mm in diameter. The results showed that the technique detects the aberrations in the nanometer range.

  4. Effect of sintering temperature on microstructure and compressive strength of B4C-AlSi eutectic alloy

    International Nuclear Information System (INIS)

    Liu Jinyun; Zha Wusheng; Liu Gaihua; Lan Jun; Feng Quanhe; Zou Congpei

    2008-01-01

    The block neutron absorber of B 4 C based on Al-Si eutectic alloy has been prepared by powder-metallurgy method. The effects of sinter temperature on microstructure, compressive strength, and ductility of sintered billets have been investigated. It has been shown that the sintering temperature decides sensitively the compressive strength and ductility of sintered billets. Sintered under 550, 555, 560, and 565 degree C, the billet shows different states, such as sub-sintered, best-sintered, over-sintered, and molten. Sintered under 550 degree C, the powder have not been metallurgically combined with each other. Beyond 560 degree C, the billets are molten. The 555 degree C is the best sintering temperature, under which the powder have been partly melted and the metallurgical combination has been occurred, then the billets have a better ductility. (authors)

  5. Specially designed B4C/SnO2 nanocomposite for photocatalysis: traditional ceramic with unique properties

    Science.gov (United States)

    Singh, Paviter; Kaur, Gurpreet; Singh, Kulwinder; Singh, Bikramjeet; Kaur, Manpreet; Kaur, Manjot; Krishnan, Unni; Kumar, Manjeet; Bala, Rajni; Kumar, Akshay

    2018-02-01

    Boron carbide: A traditional ceramic material shows unique properties when explored in nano-range. Specially designed boron-based nanocomposite has been synthesized by reflux method. The addition of SnO2 in base matrix increases the defect states in boron carbide and shows unique catalytic properties. The calculated texture coefficient and Nelson-Riley factor show that the synthesized nanocomposite has large number of defect states. Also this composite is explored for the first time for catalysis degradation of industrial used dyes. The degradation analysis of industrial pollutants such as Novacron red Huntsman (NRH) and methylene blue (MB) dye reveals that the composite is an efficient catalyst. Degradation study shows that 1 g/L catalyst concentration of B4C/SnO2 degrades NRH and MB dye up to approximately 97.38 and 79.41%, respectively, in 20 min under sunlight irradiation. This water-insoluble catalyst can be recovered and reused.

  6. Optical performance of W/B4C multilayer mirror in the soft x-ray region

    Science.gov (United States)

    Pradhan, P. C.; Majhi, A.; Nayak, M.

    2018-03-01

    W/B4C x-ray multilayers (MLs) with 300 layer pairs and a period in the range of d = 2-1.6 nm are fabricated and investigated for the x-ray optical element in the soft x-ray regime. The structural analyses of the MLs are carried out by using hard x-ray reflectivity (HXR) measurements at 8.047 keV. Well-defined successive higher order Bragg peaks (up to 3rd order) in HXR data collected up to glancing incidence angles of ˜9° reveal a good quality of the periodic structure. The ML mirrors have an average interface width of ˜0.35 nm and have a compressive residual stress of ˜0.183 GPa and 0. 827 GPa for d = 1.62 nm and d = 1.98 nm, respectively. MLs maintain structural stability over a long time, with a slight increase in interface widths of the W layers by 0.1 nm due to self-diffusion. Soft x-ray reflectivity (SXR) performances are evaluated in the energy range of 650 to 1500 eV. At energy ˜ 1489 eV, measured reflectivities (energy resolution, ΔE) are ˜ 10% (19 eV) and 4.5% (13 eV) at glancing incident angles of 12.07° and 15° for MLs having periods of 1.98 nm and 1.62 nm, respectively. The optical performance from 1600 eV to 4500 eV is theoretically analysed by considering the measured structural parameters. The structure-stress-optical performance is correlated on the basis of the mechanism of film growth. The implications of W/B4C MLs are discussed, particularly with respect to the development of ML optics with high spectral selectivity and reflectance for soft x-ray instruments.

  7. Serum Bactericidal Antibody Responses of Adults Immunized with the MenB-4C Vaccine against Genetically Diverse Serogroup B Meningococci

    Science.gov (United States)

    Giuntini, Serena; Lujan, Eduardo; Gibani, Malick M.; Dold, Christina; Rollier, Christine S.; Pollard, Andrew J.

    2016-01-01

    ABSTRACT MenB-4C is a meningococcal vaccine for the prevention of serogroup B disease. The vaccine contains factor H binding protein (FHbp) and three other antigens that can elicit serum bactericidal antibodies (SBA). For vaccine licensure, efficacy was inferred from the SBA responses against three antigen-specific indicator strains. The relation between those results and broad protection against circulating genetically diverse strains is not known. Twenty adults were immunized with two doses of MenB-4C given 1 to 2 months apart. SBA activity against 3 reference strains and 15 serogroup B test strains (6 from college outbreaks) was measured. Compared to the preimmunization titers, 70%, 95%, and 95% of subjects had ≥4-fold increases in the titers of anti-PorA P1.4, anti-NadA, and anti-FHbp antibodies against the reference strains, respectively. In contrast, only 25 to 45% of the subjects had ≥4-fold increases in responses to 10 of the 15 test strains, including 8 that expressed one to three of the antigens in the vaccine. At 1 month, the majority of subjects with <4-fold titer increases had serum titers of ≥1:4, which are considered sufficient for protection. However, the titers against four strains declined to <1:4 by 4 to 6 months in one-third to greater than 50% of the subjects tested. Clinically relevant isolates are often more resistant to SBA than the indicator strains used to measure antigen-specific SBA. A working model is that the percentage of subjects with titers of ≥1:4 at 1 month postimmunization correlates with short-term protection against that strain, whereas the percentage of subjects with ≥4-fold titer increases represents a more robust response. (The protocol used at the Oxford Vaccine Group has been registered at ClinicalTrials.gov under registration no. NCT02398396.) PMID:27847367

  8. Characterization of Carbon-Contaminated B4C-Coated Optics after Chemically Selective Cleaning with Low-Pressure RF Plasma.

    Science.gov (United States)

    Moreno Fernández, H; Rogler, D; Sauthier, G; Thomasset, M; Dietsch, R; Carlino, V; Pellegrin, E

    2018-01-22

    Boron carbide (B 4 C) is one of the few materials that is expected to be most resilient with respect to the extremely high brilliance of the photon beam generated by free electron lasers (FELs) and is thus of considerable interest for optical applications in this field. However, as in the case of many other optics operated at light source facilities, B 4 C-coated optics are subject to ubiquitous carbon contaminations. Carbon contaminations represent a serious issue for the operation of FEL beamlines due to severe reduction of photon flux, beam coherence, creation of destructive interference, and scattering losses. A variety of B 4 C cleaning technologies were developed at different laboratories with varying success. We present a study regarding the low-pressure RF plasma cleaning of carbon contaminated B 4 C test samples via inductively coupled O 2 /Ar, H 2 /Ar, and pure O 2 RF plasma produced following previous studies using the same ibss GV10x downstream plasma source. Results regarding the chemistry, morphology as well as other aspects of the B 4 C optical coating before and after the plasma cleaning are reported. We conclude that among the above plasma processes only plasma based on pure O 2 feedstock gas exhibits the required chemical selectivity for maintaining the integrity of the B 4 C optical coatings.

  9. First-principles investigation of neutron-irradiation-induced point defects in B4C, a neutron absorber for sodium-cooled fast nuclear reactors

    Science.gov (United States)

    You, Yan; Yoshida, Katsumi; Yano, Toyohiko

    2018-05-01

    Boron carbide (B4C) is a leading candidate neutron absorber material for sodium-cooled fast nuclear reactors owing to its excellent neutron-capture capability. The formation and migration energies of the neutron-irradiation-induced defects, including vacancies, neutron-capture reaction products, and knocked-out atoms were studied by density functional theory calculations. The vacancy-type defects tend to migrate to the C–B–C chains of B4C, which indicates that the icosahedral cage structures of B4C have strong resistance to neutron irradiation. We found that lithium and helium atoms had significantly lower migration barriers along the rhombohedral (111) plane of B4C than perpendicular to this plane. This implies that the helium and lithium interstitials tended to follow a two-dimensional diffusion regime in B4C at low temperatures which explains the formation of flat disk like helium bubbles experimentally observed in B4C pellets after neutron irradiation. The knocked-out atoms are considered to be annihilated by the recombination of the close pairs of self-interstitials and vacancies.

  10. Photocatalytic CO2 reduction over B4C/C3N4 with internal electric field under visible light irradiation.

    Science.gov (United States)

    Zhang, Xiaojie; Wang, Lei; Du, Quanchao; Wang, Zhiyong; Ma, Shuguo; Yu, Miao

    2016-02-15

    Boron carbide/graphitic carbon nitride (B4C/g-C3N4) p-n hetero-junction photocatalyst with an internal electric field was synthesized by a facile solvent evaporation method and characterized by field emission scanning electron microscope (FESEM), UV-Vis diffuse reflectance spectra (UV-Vis DRS), photoluminescence spectra (PL), etc. Photocatalytic activity of the composite B4C/g-C3N4 loaded with Pt co-catalyst was evaluated using CO2 conversion to CH4 with H2 as the hydrogen source and reductant under visible light irradiation. The coupling of p-type B4C with n-type g-C3N4 significantly improved the performance of photocatalytic CO2 reduction; with the optimum B4C mass fraction of 1/6, the composite photocatalyst showed approximately 6 and 8 times higher CH4 generation rate than g-C3N4 and B4C, respectively. The enhancement was attributed to efficient photo-excited electron/hole separation due to the formation of internal electric field at the p-B4C/n-C3N4 interface. Copyright © 2015 Elsevier Inc. All rights reserved.

  11. Properties of B4C in the shocked state for pressures up to 1.5 TPa

    Science.gov (United States)

    Shamp, Andrew; Zurek, Eva; Ogitsu, Tadashi; Fratanduono, Dayne E.; Hamel, Sebastien

    2017-05-01

    Density functional theory calculations using the quasiharmonic approximation have been used to calculate the solid Hugoniot of two polytypes of boron carbide up to 100 GPa. Under the assumption that segregation into the elemental phases occurs around the pressure that the B11Cp (CBC) polytype becomes thermodynamically unstable with respect to boron and carbon, two discontinuities in the Hugoniot, one at 50 GPa and one at 90-100 GPa, are predicted. The former is a result of phase segregation, and the latter a phase transition within boron. First-principles molecular dynamics (FPMD) simulations were employed to calculate the liquid Hugoniot of B4C up to 1.5 TPa, and the results are compared to recent experiments carried out at the Omega Laser Facility up to 700 GPa [D. E. Fratanduono, Phys. Rev. B 94, 184107 (2016), 10.1103/PhysRevB.94.184107]. A generally good agreement between theory and experiment was observed. Analysis of the FPMD simulations provides evidence for an amorphous, but covalently bound, fluid below 438 GPa, and an atomistic fluid at higher pressures and temperatures.

  12. Friction Stir Welding of Al-B4C Composite Fabricated by Accumulative Roll Bonding: Evaluation of Microstructure and Mechanical Behavior

    Science.gov (United States)

    Moradi Faradonbeh, Alireza; Shamanian, Morteza; Edris, Hossein; Paidar, Moslem; Bozkurt, Yahya

    2018-02-01

    In this investigation, friction stir welding (FSW) of Al-B4C composite fabricated by 10 cycles accumulative roll bonding was conducted. In order to investigate the influences of pin geometry on microstructure and mechanical properties, four different pin geometries (cylindrical, square, triangular and hexagonal) were selected. It was found that FSW parameters had a major effect on the fragmentation and distribution of reinforcement particles in stir zone. When the tool travel speed was increased, the distribution of B4C particles was become gradually uniform in the aluminum matrix. The effect of tool rotational speed on the peak temperature was determined to be greater than the tool travel speed. The attained data of tensile properties and microhardness tests showed that the tool travel speed had bilateral effect on the tensile strength. The maximum tensile joint efficiency was obtained as 238% for FSWed of Al-2%B4C composite to annealed base Al sheet.

  13. Influence of B4C-doping and high-energy ball milling on phase formation and critical current density of (Bi,Pb)-2223 HTS

    Science.gov (United States)

    Margiani, N. G.; Mumladze, G. A.; Adamia, Z. A.; Kuzanyan, A. S.; Zhghamadze, V. V.

    2018-05-01

    In this paper, the combined effects of B4C-doping and planetary ball milling on the phase evolution, microstructure and transport properties of Bi1.7Pb0.3Sr2Ca2Cu3Oy(B4C)x HTS with x = 0 ÷ 0.125 were studied through X-ray diffraction (XRD), scanning electron microscopy (SEM), resistivity and critical current density measurements. Obtained results have shown that B4C additive leads to the strong acceleration of high-Tc phase formation and substantial enhancement in Jc. High-energy ball milling seems to produce a more homogeneous distribution of refined doped particles in the (Bi,Pb)-2223 HTS which results in an improved intergranular flux pinning and better self-field Jc performance.

  14. Preparation and characteristics of epoxy/clay/B4C nanocomposite at high concentration of boron carbide for neutron shielding application

    Science.gov (United States)

    Kiani, Mohammad Amin; Ahmadi, Seyed Javad; Outokesh, Mohammad; Adeli, Ruhollah; Mohammadi, Aghil

    2017-12-01

    In this research, the characteristics of the prepared samples in epoxy matrix by means of X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), as well as scanning electron microscope (SEM) are evaluated. Meanwhile, the obtained mechanical properties of the specimen are investigated. Thermogravimetric analysis (TGA) is also employed to evaluate the thermal degradation of manufactured nanocomposites. The thermal neutron absorption properties of nanocomposites containing 3 wt% of montmorillonite nanoclay (closite30B) have been studied experimentally, using an Am-Be point source. Mechanical tests reveal that the higher B4C concentrations, the more tensile strengths, but lower Young's modulus in all samples under consideration. TGA analysis also shows that thermal stability of the nanocomposite, increases in presence of B4C. Finally, neutron absorption analysis shows that increasing the B4C concentration leads to a nonlinearly build-up of neutron absorption cross section.

  15. Friction Stir Welding of Al-B4C Composite Fabricated by Accumulative Roll Bonding: Evaluation of Microstructure and Mechanical Behavior

    Science.gov (United States)

    Moradi Faradonbeh, Alireza; Shamanian, Morteza; Edris, Hossein; Paidar, Moslem; Bozkurt, Yahya

    2018-01-01

    In this investigation, friction stir welding (FSW) of Al-B4C composite fabricated by 10 cycles accumulative roll bonding was conducted. In order to investigate the influences of pin geometry on microstructure and mechanical properties, four different pin geometries (cylindrical, square, triangular and hexagonal) were selected. It was found that FSW parameters had a major effect on the fragmentation and distribution of reinforcement particles in stir zone. When the tool travel speed was increased, the distribution of B4C particles was become gradually uniform in the aluminum matrix. The effect of tool rotational speed on the peak temperature was determined to be greater than the tool travel speed. The attained data of tensile properties and microhardness tests showed that the tool travel speed had bilateral effect on the tensile strength. The maximum tensile joint efficiency was obtained as 238% for FSWed of Al-2%B4C composite to annealed base Al sheet.

  16. Impact of B4C capping layer for extreme ultraviolet mask on the sensitivity of patterned mask inspection using a projection electron microscope

    Science.gov (United States)

    Iida, Susumu; Hirano, Ryoichi; Amano, Tsuyoshi; Watanabe, Hidehiro

    2014-10-01

    The inspection sensitivity of a patterned extreme ultraviolet mask with B4C-capped multilayer (ML) was investigated using a simulated projection electron microscope (PEM) image. Extrusion and intrusion defects with 16-nm size were detected with their intensity of >10 times the standard deviation of the background level on a half-pitch 64-nm line-and-space pattern. The defect detection sensitivity in this case was higher than that of a Ru-capped ML sample and has a potential to meet the requirement for beyond 16-nm node generation from the standpoint of patterned mask inspection using the PEM technique. These results indicate that the B4C capping layer, besides its good durability, has an advantage for high sensitivity of patterned mask inspection. The optimal condition of the incident beam energy was found to be 500 and 1,000 eV for the samples of B4C-capped ML and B4C-buffered Ru-capped ML, respectively. The sensitivity of defect detection was strongly affected by the difference of secondary electron emission coefficients (SEECs) between the absorber layer and capping layer. However, the small incident beam energy was found to be preferable when the SEEC difference was relatively high.

  17. Impact of B4C capping layer for EUV mask on the sensitivity of patterned mask inspection using projection electron microscope

    Science.gov (United States)

    Iida, Susumu; Hirano, Ryoichi; Amano, Tsuyoshi; Watanabe, Hidehiro

    2014-10-01

    The inspection sensitivity of a patterned extreme ultraviolet (EUV) mask with B4C capped multilayer (ML) was investigated using a simulated projection electron microscope (PEM) image. Extrusion and intrusion defects with 16 nm in size were detected with their intensity of > 10 times the standard deviation of the background level on a half-pitch (hp) 64 nm line and space pattern. The defect detection sensitivity in this case was higher than that of Ru capped ML sample, and has a potential to meet the requirement for beyond 16 nm node generation from the standpoint of patterned mask inspection using the PEM technique. These results indicate that B4C capping layer besides its good durability has an advantage for high sensitivity of patterned mask inspection. The optimal condition of the incident beam energy was found to be 500 and 1000 eV for the samples of B4C capped ML and B4C buffered Ru capped ML, respectively. The sensitivity of defect detection was strongly affected by the difference of secondary electron emission coefficients (SEECs) between the absorber layer and capping layer. However, severely scattered electrons near the pattern edge become a source of noise and then they block the effect of large SEEC difference. Thus, the small incident beam energy was found to be preferable when the SEEC difference was relatively high.

  18. Heat treatment effect on the microstructure, tensile properties and dry sliding wear behavior of A356-10%B4C cast composites

    International Nuclear Information System (INIS)

    Lashgari, H.R.; Zangeneh, Sh.; Shahmir, H.; Saghafi, M.; Emamy, M.

    2010-01-01

    In present paper, an attempt was made to examine the influence of T6 heat treatment (solution treatment at 540 o C for 5 h, quenching in hot water and artificial aging at 170 o C for 8 h) on the microstructure, tensile properties and dry sliding wear behavior of A356-10%B 4 C cast composites. The composite ingots were made by stir casting process. In this work, the matrix alloy and composite were characterized by optical microscope, scanning electron microscope equipped with energy dispersive X-ray spectroscopy, tensile tests and conventional pin-on-disk experiment. The obtained results showed that in Al-B 4 C composite, T6 treatment was a dominant factor on the hardness improvement in comparison with hardness increasing due to the addition of B 4 C hard particles. In addition, T6 treatment can contribute to the strong bonding between B 4 C and matrix alloy and also it can change eutectic silicon morphology from acicular to near spherical. This case can lead to higher strength and wear properties of heat treated metal matrix composites in comparison with unheat treated state. Observation of worn surfaces indicated detachment of mechanically mixed layer which can primarily due to the delamination wear mechanism under higher applied load.

  19. Dry sliding tribological behavior and mechanical properties of Al2024–5 wt.%B4C nanocomposite produced by mechanical milling and hot extrusion

    International Nuclear Information System (INIS)

    Abdollahi, Alireza; Alizadeh, Ali; Baharvandi, Hamid Reza

    2014-01-01

    Highlights: • Nanostructured Al2024 and Al2024–B 4 C nanocomposite prepared via mechanical milling. • The milled powders formed by hot pressing and then exposed to hot extrusion. • Tribological behavior and mechanical properties of samples were investigated. • Al2024–B 4 C nanocomposite showed a better wear resistance and mechanical properties. - Abstract: In this paper, tribological behavior and mechanical properties of nanostructured Al2024 alloy produced by mechanical milling and hot extrusion were investigated before and after adding B 4 C particles. Mechanical milling was used to synthesize the nanostructured Al2024 in attrition mill under argon atmosphere up to 50 h. A similar process was used to produce Al2024–5 wt.%B 4 C composite powder. The milled powders were formed by hot pressing and then were exposed to hot extrusion in 750 °C with extrusion ratio of 10:1. To study the microstructure of milled powders and hot extruded samples, optical microscopy, transmission electron microscopy and scanning electron microscopy (SEM) equipped with an energy dispersive X-ray spectrometer (EDS) were used. The mechanical properties of samples were also compared together using tension, compression and hardness tests. The wear properties of samples were studied using pin-on-disk apparatus under a 20 N load. The results show that mechanical milling decreases the size of aluminum matrix grains to less than 100 nm. The results of mechanical and wear tests also indicate that mechanical milling and adding B 4 C particles increase strength, hardness and wear resistance of Al2024 and decrease its ductility remarkably

  20. Investigation of the microstructure of Ni and B4C ceramic-metal mixtures obtained by cold spray coating and followed by laser cladding

    Science.gov (United States)

    Filippov, A. A.; Fomin, V. M.; Orishich, A. M.; Malikov, A. G.; Ryashin, N. S.; Golyshev, A. A.

    2017-10-01

    In the present work, a combined method is considered for the production of a metal-matrix composite coating based on Ni and B4C. The coating is created by consistently applied methods: cold spray and laser cladding. Main focus of this work aimed to microstructure of coatings, element content and morphology of laser tracks. At this stage, the authors focused on the interaction of the laser unit with the substance without affecting the layer-growing technology products. It is shown that coating has deformed particles of nickel and the significantly decreased content of ceramic particles B4C after cold spray. After laser cladding there are no boundaries between nickel and dramatically changes in ceramic particles.

  1. The role of anti-NHba antibody in bactericidal activity elicited by the meningococcal serogroup B vaccine, MenB-4C.

    Science.gov (United States)

    Partridge, Elizabeth; Lujan, Eduardo; Giuntini, Serena; Vu, David M; Granoff, Dan M

    2017-07-24

    MenB-4C (Bexsero®) is a multicomponent serogroup B meningococcal vaccine. For vaccine licensure, efficacy was inferred from serum bactericidal antibody (SBA) against three antigen-specific indicator strains. The bactericidal role of antibody to the fourth vaccine antigen, Neisserial Heparin binding antigen (NHba), is incompletely understood. We identified nine adults immunized with two or three doses of MenB-4C who had sufficient volumes of sera and >3-fold increases in SBA titer against a strain with high NHba expression, which was mismatched with the other three MenB-4C antigens that elicit SBA. Using 1month-post-immunization sera we measured the effect of depletion of anti-NHba and/or anti-Factor H binding protein (FHbp) antibodies on SBA. Against three strains matched with the vaccine only for NHba, depletion of anti-NHba decreased SBA titers by an average of 43-79% compared to mock-adsorbed sera (Pvaccine antigen), depletion of anti-FHbp antibodies also decreased SBA by 45-64% (Pvaccine antigen, depletion of anti-NHba decreased SBA by an average of 26%, compared to mock-adsorbed sera (Panti-FHbp antibody decreased SBA by 92% (PAnti-NHba antibody can contribute to SBA elicited by MenB-4C, particularly in concert with anti-FHbp antibody. However, some high NHba-expressing strains are resistant, even with an exact match between the amino acid sequence of the vaccine and strain antigens. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. A Comparative Study on SiC-B4C-Si Cermet Prepared by Pressureless Sintering and Spark Plasma Sintering Methods

    Science.gov (United States)

    Sahani, P.; Karak, S. K.; Mishra, B.; Chakravarty, D.; Chaira, D.

    2016-06-01

    Silicon carbide (SiC)-boron carbide (B4C) based cermets were doped with 5, 10, and 20 wt pct Silicon (Si) and their sinterability and properties were investigated for conventional sintering at 2223 K (1950 °C) and spark plasma sintering (SPS) at 1623 K (1350 °C). An average particle size of ~3 µm was obtained after 10 hours of milling. There is an enhancement of Vickers microhardness in the 10 wt pct Si sample from 18.10 in conventional sintering to 27.80 GPa for SPS. The relative density, microhardness, and indentation fracture toughness of the composition SiC60(B4C)30Si10 fabricated by SPS are 98 pct, 27.80 GPa, and 3.8 MPa m1/2, respectively. The novelty of the present study is to tailor the wettability and ductility of the cermet by addition of Si into the SiC-B4C matrix. Better densification with improved properties is achieved for cermets consolidated by SPS at lower temperatures than conventional sintering.

  3. A Tri-modal 2024 Al -B4C composites with super-high strength and ductility: Effect of coarse-grained aluminum fraction on mechanical behavior

    Directory of Open Access Journals (Sweden)

    Alireza Abdollahi

    2014-12-01

    Full Text Available In this study, ultrafine grained 2024 Al alloy based B4C particles reinforced composite was produced by mechanical milling and hot extrusion. Mechanical milling was used to synthesize the nanostructured Al2024 in attrition mill under argon atmosphere up to 50h. A similar process was used to produce Al2024-5%wt. B4C composite powder. To produce trimodal composites, milled powders were combined with coarse grained aluminum in 30 and 50 wt% and then were exposed to hot extrusion at 570°C. The microstructure of hot extruded samples were studied by optical microscope, Transmission electron microscope (TEM and scanning electron microscope (SEM equipped with EDS spectroscopy. The mechanical properties of samples were compared by using tensile, compression and hardness tests. The results showed that the strength, after 50 h milling and addition of 5wt% B4C, increased from 340 to 582 MPa and the hardness increased from 87 HBN to 173 HBN, but the elongation decreased from 14 to 0.5%. By adding the coarse-grained aluminum powder, the strength and hardness decreased slightly, but the increases in return. Ductility increase is the result of increase in dislocation movements and strength increase is the result of restriction in plastic deformation by nanostructured regions. Furthermore, the strength and hardness of trimodal composites were higher, but their ductility was lower.

  4. Oxide Nanocrystal Model Catalysts.

    Science.gov (United States)

    Huang, Weixin

    2016-03-15

    Model catalysts with uniform and well-defined surface structures have been extensively employed to explore structure-property relationships of powder catalysts. Traditional oxide model catalysts are based on oxide single crystals and single crystal thin films, and the surface chemistry and catalysis are studied under ultrahigh-vacuum conditions. However, the acquired fundamental understandings often suffer from the "materials gap" and "pressure gap" when they are extended to the real world of powder catalysts working at atmospheric or higher pressures. Recent advances in colloidal synthesis have realized controlled synthesis of catalytic oxide nanocrystals with uniform and well-defined morphologies. These oxide nanocrystals consist of a novel type of oxide model catalyst whose surface chemistry and catalysis can be studied under the same conditions as working oxide catalysts. In this Account, the emerging concept of oxide nanocrystal model catalysts is demonstrated using our investigations of surface chemistry and catalysis of uniform and well-defined cuprous oxide nanocrystals and ceria nanocrystals. Cu2O cubes enclosed with the {100} crystal planes, Cu2O octahedra enclosed with the {111} crystal planes, and Cu2O rhombic dodecahedra enclosed with the {110} crystal planes exhibit distinct morphology-dependent surface reactivities and catalytic properties that can be well correlated with the surface compositions and structures of exposed crystal planes. Among these types of Cu2O nanocrystals, the octahedra are most reactive and catalytically active due to the presence of coordination-unsaturated (1-fold-coordinated) Cu on the exposed {111} crystal planes. The crystal-plane-controlled surface restructuring and catalytic activity of Cu2O nanocrystals were observed in CO oxidation with excess oxygen. In the propylene oxidation reaction with O2, 1-fold-coordinated Cu on Cu2O(111), 3-fold-coordinated O on Cu2O(110), and 2-fold-coordinated O on Cu2O(100) were identified

  5. Hybridizing micro-Ti with nano-B4C particulates to improve the microstructural and mechanical characteristics of Mg–Ti composite

    Directory of Open Access Journals (Sweden)

    S. Sankaranarayanan

    2014-03-01

    Full Text Available In this study, the effects of hybridizing micron-sized titanium particles with nano-sized boron carbide particles on the microstructural and mechanical properties of Mg–Ti composite were investigated. Microstructural characterization revealed grain refinement attributed to the presence of uniformly distributed micro-Ti particles embedded with nano-B4C particulates. Electron back scattered diffraction (EBSD analyses of the Mg–(Ti + B4CBM hybrid composite showed relatively more localized recrystallized grains and lesser tensile twin fraction, when compared to Mg–Ti. The evaluation of mechanical properties indicated that the best combination of strength and ductility was observed in the Mg–(Ti + B4CBM hybrid composite. The superior properties of the Mg–(Ti + B4CBM hybrid composite when compared to Mg–Ti can be attributed to the presence of nano-reinforcement, the uniform distribution of the hybridized particles and the better interfacial bonding between the matrix and the reinforcement particles achieved by nano-B4C addition.

  6. Effect of Cutting Parameters on Thrust Force and Surface Roughness in Drilling of Al-2219/B4C/Gr Metal Matrix Composites

    Science.gov (United States)

    Ravindranath, V. M.; Basavarajappa, G. S. Shiva Shankar S.; Suresh, R.

    2016-09-01

    In aluminium matrix composites, reinforcement of hard ceramic particle present inside the matrix which causes tool wear, high cutting forces and poor surface finish during machining. This paper focuses on effect of cutting parameters on thrust force, surface roughness and burr height during drilling of MMCs. In the present work, discuss the influence of spindle speed and feed rate on drilling the pure base alloy (Al-2219), mono composite (Al- 2219+8% B4C) and hybrid composite (Al-2219+8%B4C+3%Gr). The composites were fabricated using liquid metallurgy route. The drilling experiments were conducted by CNC machine with TiN coated HSS tool, M42 (Cobalt grade) and carbide tools at various spindle speeds and feed rates. The thrust force, surface roughness and burr height of the drilled hole were investigated in mono composite and hybrid composite containing graphite particles, the experimental results show that the feed rate has more influence on thrust force and surface roughness. Lesser thrust force and discontinuous chips were produced during machining of hybrid composites when compared with mono and base alloy during drilling process. It is due to solid lubricant property of graphite which reduces the lesser thrust force, burr height and lower surface roughness. When machining with Carbide tool at low feed and high speeds good surface finish was obtained compared to other two types of cutting tool materials.

  7. Sliding-wear resistance of pure near fully-dense B4C under lubrication with water, diesel fuel, and paraffin oil

    DEFF Research Database (Denmark)

    Ortiz, Angel L.; Leal, Victor Manuel Candelario; Borrero-López, Oscar

    2017-01-01

    The sliding-wear resistance of pure near fully-dense B4C is investigated, and the wear mode/mechanisms identified, under lubrication with water, diesel fuel, and paraffin oil. It is found that the wear is mild in the three cases, with specific wear rates (SWRs) of 10−16–10−17 m3/N m. Nonetheless......, the wear resistance of the B4C ceramic is one order of magnitude greater under oil lubrication (1016 N m/m3) than under water lubrication (1015 N m/m3), and twice as great for the specific case of paraffin oil than diesel fuel, attributable to the lubricant’s viscosity. It is also found that the wear mode...... is always abrasion, and that the wear mechanisms are plastic deformation and localized fracture with grain pullout. However, in agreement with the macro-wear data, the severity of the wear damage is lower under lubrication with paraffin oil, followed by diesel fuel, and lastly water. Finally...

  8. Electrical Discharge Machining of Al (6351-5% SiC-10% B4C Hybrid Composite: A Grey Relational Approach

    Directory of Open Access Journals (Sweden)

    S. Suresh Kumar

    2014-01-01

    Full Text Available The goal of the present experimental work is to optimize the electrical discharge machining (EDM parameters of aluminum alloy (Al 6351 matrix reinforced with 5 wt.% silicon carbide (SiC and 10 wt.% boron carbide (B4C particles fabricated through the stir casting route. Multiresponse optimization was carried out through grey relational analysis (GRA with an objective to minimize the machining characteristics, namely electrode wear ratio (EWR, surface roughness (SR and power consumption (PC. The optimal combination of input parameters is identified, which shows the significant enhancement in process characteristics. Contributions of each machining parameter to the responses are calculated using analysis of variance (ANOVA. The result shows that the pulse current contributes more (83.94% to affecting the combined output responses.

  9. The mechanism of thermal explosion (TE) synthesis of TiC–TiB2 particulate locally reinforced steel matrix composites from an Al–Ti–B4C system via a TE-casting route

    International Nuclear Information System (INIS)

    Zou Binglin; Shen Ping; Cao Xueqiang; Jiang Qichuan

    2012-01-01

    Highlights: ► We successfully fabricated TiC–TiB 2 locally reinforced steel matrix composites. ► We investigated the product microstructure and formation mechanism of TiC and TiB 2 . ► The formation mechanism during casting is dependent on B 4 C particle size. ► Fe melt promotes the full dissociation of remnant B 4 C particles during casting. ► The relationship between the mechanisms in the ERF and during casting was proposed. - Abstract: TiC–TiB 2 particulate locally reinforced steel matrix composites were fabricated by a novel TE-casting route from an Al–Ti–B 4 C system with various B 4 C particle sizes. The formation mechanism of TiC and TiB 2 in the locally reinforced regions was investigated. The results showed that TiC and TiB 2 are formed and precipitated from Al–Ti–B–C melt resulting from the dissociation of B 4 C into Al–Ti melt when the concentrations of B and C atoms in the Al–Ti–B–C melt become saturated. However, in the case of coarse B 4 C powders (≥40 μm) used, the primary reaction in the Al–Ti–B–C melt is quite limited due to the poor dissociation of B 4 C. The poured steel melt infiltrates into the primary reaction product and thus leads to the formation of Al–Fe–Ti–B–C melt, thanks to the favorable reaction of molten Fe with remnant B 4 C, and then TiC and TiB 2 are further formed and precipitated from the saturated Al–Fe–Ti–B–C melt. The relationship between the mechanisms of thermal explosion (TE) synthesis of TiC and TiB 2 in the electric resistance furnace and during casting was proposed.

  10. Reactivity determination of the Al2O3-B4C burnable poison as a function of its concentration in the IPEN/MB-01 reactor

    International Nuclear Information System (INIS)

    Giada, Marino Reis

    2005-01-01

    Burnable poison rods made of Al 2 O 3 -B 4 C pellets with different concentrations of 10 B have been manufactured for a set of experiments in the IPEN/MB-01 zero-power reactor. The experiments evaluated the reactivity of the burnable poison rods as a function of the 10 B concentration, and the shadowing effect on the control rod reactivity worth as a function of the distance between the burnable position rods and the control rod. The results showed that the burnable poison rods have a non-linear behavior as function of the 10 B concentration, starting to reach an asymptotic value for concentrations higher than 7 g/cm 3 of 10 B. The shadowing effect on the control rods was substantial. When the burnable poison rods were beside the control rod, its reactivity worth decreased as much as 30 %, and when they were 10,5 cm distant, the control rod worth decreased by 7 %. The MCNP results for the burnable poison reactivity effects agreed within experimental errors with the measured values. (author)

  11. Origin of (0 0 1) orientation and superlattice structure identification in L10-FePt/B4C multilayer thin films

    Science.gov (United States)

    Zhang, Jun; Xie, Jian; Wang, Yi; Wang, Hanbin; Liu, Xiang; Ye, Cong; Wang, Hao

    2015-12-01

    (0 0 1) textured L10 FePt/B4C multilayer thin films have been prepared on amorphous substrates by magnetron sputtering. High resolution transmission electron microscopy investigation indicates that the Fe and Pt atoms stacked alternately along the c-axis of L10 FePt, confirming the formation of the superlattice structure of L10-ordered FePt. The internal stress calculation and geometrical phase analysis confirm the existence of the in-plane tensile strain in the L10 FePt thin films. The diffusion of the B and C atoms into the FePt layers results in expansion of the FePt unit cells in the interfaces, which induces an in-plane tensile strain in the adjacent deep parts of FePt layer. Such an in-plane tensile strain creates a favorable condition for the FePt films to stabilize the (0 0 1) texture because it relaxes the ordering strain energy of FePt during phase transformation.

  12. Ternary rare earth metal boride carbides containing two-dimensional boron carbon network: The crystal and electronic structure of R2B4C (R=Tb, Dy, Ho, Er)

    Science.gov (United States)

    Babizhetskyy, Volodymyr; Zheng, Chong; Mattausch, Hansjürgen; Simon, Arndt

    2007-12-01

    The ternary rare earth boride carbides R2B4C (R=Tb, Dy, Ho, Er) have been synthesized by reacting the elements at temperatures between 1800 and 2000K. The crystal structure of Dy2B4C has been determined from single-crystal X-ray diffraction data. It crystallizes in a new structure type in the orthorhombic space group Immm (a=3.2772(6) Å, b=6.567(2) Å, c=7.542(1) Å, Z=2, R1=0.035 (wR2=0.10) for 224 reflections with Io>2σ(Io)). Boron atoms form infinite chains of fused B6 rings in [100] joined with carbon atoms into planar, two-dimensional networks which alternate with planar sheets of rare earth metal atoms. The electronic structure of Dy2B4C was also analyzed using the tight-binding extended Hückel method.

  13. High-temperature plastic deformation of micro and nano-boron carbide and B4C-based composites prepared by spark plasma sintering (SPS): experimental and modelling

    OpenAIRE

    Moshtaghion, Bibi Malmal

    2015-01-01

    Falta resumen y palabras clave Deformación plástica a alta temperatua de carburo de boro microy nanoestructurado y materiales compuestos basados en éste preparados mediante sinterizado por chispa de plasma (SPS): experimentos y modelización. Palabras clave: carburo de boro, deformación plástica, resistencia a la fractura, fluencia a alta temperatura, interacción dislocación-macla. La tesis recogida bajo y este epígrafe, desarrollada y defendida por Bibi Malmal Moshtaghion, pretende ...

  14. Creep behavior in interlaminar shear of a Hi-NicalonTM/ SiC-B4C composite at 1200∘C in air and in steam

    Directory of Open Access Journals (Sweden)

    Ruggles-Wrenn Marina

    2015-01-01

    Full Text Available Creep behavior in interlaminar shear of a non-oxide ceramic composite with a multilayered matrix was investigated at 1200∘C in laboratory air and in steam environment. The composite was produced via chemical vapor infiltration (CVI. The composite had an oxidation inhibited matrix, which consisted of alternating layers of silicon carbide and boron carbide and was reinforced with laminated Hi-NicalonTM fibers woven in a five-harness-satin weave. Fiber preforms had pyrolytic carbon fiber coating with boron carbon overlay applied. The interlaminar shear properties were measured. The creep behavior was examined for interlaminar shear stresses in the 16–22 MPa range. Primary and secondary creep regimes were observed in all tests conducted in air and in steam. In air and in steam, creep run-out defined as 100 h at creep stress was achieved at 16 MPa. Similar creep strains were accumulated in air and in steam. Furthermore, creep strain rates and creep lifetimes were only moderately affected by the presence of steam. The retained properties of all specimens that achieved run-out were characterized. Composite microstructure, as well as damage and failure mechanisms were investigated. The tested specimens were also examined using electron probe microanalysis (EPMA with wavelength dispersive spectroscopy (WDS. Analysis of the fracture surfaces revealed significant surface oxidation, but only trace amounts of boron and carbon. Cross sectional analysis showed increasing boron concentration in the specimen interior.

  15. Susceptibility of Meningococcal Strains Responsible for Two Serogroup B Outbreaks on U.S. University Campuses to Serum Bactericidal Activity Elicited by the MenB-4C Vaccine.

    Science.gov (United States)

    Rossi, Raffaella; Beernink, Peter T; Giuntini, Serena; Granoff, Dan M

    2015-12-01

    In 2013 and 2014, two U.S. universities had meningococcal serogroup B outbreaks (a total of 14 cases) caused by strains from two different clonal complexes. To control the outbreaks, students were immunized with a serogroup B meningococcal vaccine (Novartis) that was not yet licensed in the United States. The vaccine (referred to as MenB-4C) contains four components capable of eliciting bactericidal activity. Both outbreak strains had high expression levels of two of the vaccine antigens (subfamily B factor H binding protein [FHbp] and neisserial heparin binding antigen [NHba]); the university B outbreak strain also had moderate expression of a third antigen, NadA. We investigated the bactericidal activity of sera from mice immunized with FHbp, NHba, or NadA and sera from MenB-4C-immunized infant macaques and an adult human. The postimmunization bactericidal activity of the macaque or human serum against isolates from university B with FHbp identification (ID) 1 that exactly matched the vaccine FHbp sequence variant was 8- to 21-fold higher than that against isolates from university A with FHbp ID 276 (96% identity to the vaccine antigen). Based on the bactericidal activity of mouse antisera to FHbp, NadA, or NHba and macaque or human postimmunization serum that had been depleted of anti-FHbp antibody, the bactericidal activity against both outbreak strains largely or entirely resulted from antibodies to FHbp. Thus, despite the high level of strain expression of FHbp from a subfamily that matched the vaccine antigen, there can be large differences in anti-FHbp bactericidal activity induced by MenB-4C vaccination. Further, strains with moderate to high NadA and/or NHba expression can be resistant to anti-NadA or anti-NHba bactericidal activity elicited by MenB-4C vaccination. Copyright © 2015, American Society for Microbiology. All Rights Reserved.

  16. Notch Sensitivity of Fatigue Behavior of a Hi-Nicalon™/SiC-B4C Composite at 1,200 °C in Air and in Steam

    Science.gov (United States)

    Ruggles-Wrenn, M. B.; Kurtz, G.

    2013-10-01

    The effect of holes on the fatigue life of a non-oxide ceramic composite processed via chemical vapor infiltration (CVI) was examined at 1,200 °C in laboratory air and in steam. The effect of holes on tensile strength at 1,200 °C was also evaluated. The composite comprised laminated woven Hi-Nicalon™ fibers in an oxidation inhibited matrix, which consisted of alternating layers of silicon carbide and boron carbide. Fiber preforms had pyrolytic carbon fiber coating with boron carbon overlay applied. Unnotched specimens and specimens with a center hole having a radius to width ratio of 0.24 were tested in tension-tension fatigue at 0.1 Hz and at 1.0 Hz. The fatigue stresses ranged from 100 to 140 MPa in air and in steam. Fatigue run-out was defined as 105 cycles at 0.1 Hz and as 2 × 105 cycles at 1.0 Hz. The net-section strength was less than the unnotched ultimate tensile strength. Comparison of notched and unnotched data also revealed that the fatigue performance was notch insensitive in both air and steam environments. Composite microstructure, as well as damage and failure mechanisms were investigated.

  17. Model catalytic oxidation studies using supported monometallic and heterobimetallic oxides

    Energy Technology Data Exchange (ETDEWEB)

    Ekerdt, J.G.

    1992-02-03

    This research program is directed toward a more fundamental understanding of the effects of catalyst composition and structure on the catalytic properties of metal oxides. Metal oxide catalysts play an important role in many reactions bearing on the chemical aspects of energy processes. Metal oxides are the catalysts for water-gas shift reactions, methanol and higher alcohol synthesis, isosynthesis, selective catalytic reduction of nitric oxides, and oxidation of hydrocarbons. A key limitation to developing insight into how oxides function in catalytic reactions is in not having precise information of the surface composition under reaction conditions. To address this problem we have prepared oxide systems that can be used to study cation-cation effects and the role of bridging (-O-) and/or terminal (=O) surface oxygen anion ligands in a systematic fashion. Since many oxide catalyst systems involve mixtures of oxides, we selected a model system that would permit us to examine the role of each cation separately and in pairwise combinations. Organometallic molybdenum and tungsten complexes were proposed for use, to prepare model systems consisting of isolated monomeric cations, isolated monometallic dimers and isolated bimetallic dimers supported on silica and alumina. The monometallic and bimetallic dimers were to be used as models of more complex mixed- oxide catalysts. Our current program was to develop the systems and use them in model oxidation reactions.

  18. Modelling oxide formation and growth on platinum

    Science.gov (United States)

    Baroody, Heather A.; Jerkiewicz, Gregory; Eikerling, Michael H.

    2017-04-01

    We present a mathematical model of oxide formation and growth on platinum. The motivation stems from the necessity to understand platinum dissolution in the cathode catalyst layer of polymer electrolyte fuel cells. As is known, platinum oxide formation and reduction are strongly linked to platinum dissolution processes. However, a consistent model of the oxidation processes on platinum does not exist. Our oxide growth model links interfacial exchange processes between platinum and oxygen ions with the transport of oxygen ion vacancies via diffusion and migration. A parametric analysis is performed to rationalize vital trends in oxide growth kinetics. The rate determining step of oxide formation and growth is identified as the extraction of platinum atoms at the metal-oxide interface. A kinetic effect is observed while adjusting the potential when growing the oxide layer, and the solution indicates that a structural change occurs at high potentials, around 1.5 VRHE. The model compares well to experimental data for various materials from various sources.

  19. Modelling of UO2 oxidation in steam

    International Nuclear Information System (INIS)

    Brito, A.C.; Iglesias, F.C.; Liu, Y.

    1996-01-01

    A computer model has been developed for calculating oxidation of UO 2 at high temperatures in steam oxidising conditions. Several methods to calculate the partial pressure of oxygen in the fuel and in the environment surrounding the fuel are available. The various methodologies have been compared and the best models have been compiled into a computer model which will be implemented into fuel thermal/mechanical behaviour codes such as FACTAR 2.0 (LOECI) and ELESIM/ELOCA. Calculations from the computer model have been compared to experimental results. The calculated oxidation reaction kinetics are in good agreement with the experimental data. (author)

  20. Investigation of Zircaloy-2 oxidation model for SFP accident analysis

    Science.gov (United States)

    Nemoto, Yoshiyuki; Kaji, Yoshiyuki; Ogawa, Chihiro; Kondo, Keietsu; Nakashima, Kazuo; Kanazawa, Toru; Tojo, Masayuki

    2017-05-01

    The authors previously conducted thermogravimetric analyses on Zircaloy-2 in air. By using the thermogravimetric data, an oxidation model was constructed in this study so that it can be applied for the modeling of cladding degradation in spent fuel pool (SFP) severe accident condition. For its validation, oxidation tests of long cladding tube were conducted, and computational fluid dynamics analyses using the constructed oxidation model were proceeded to simulate the experiments. In the oxidation tests, high temperature thermal gradient along the cladding axis was applied and air flow rates in testing chamber were controlled to simulate hypothetical SFP accidents. The analytical outputs successfully reproduced the growth of oxide film and porous oxide layer on the claddings in oxidation tests, and validity of the oxidation model was proved. Influence of air flow rate for the oxidation behavior was thought negligible in the conditions investigated in this study.

  1. Modelling the Krebs cycle and oxidative phosphorylation.

    Science.gov (United States)

    Korla, Kalyani; Mitra, Chanchal K

    2014-01-01

    The Krebs cycle and oxidative phosphorylation are the two most important sets of reactions in a eukaryotic cell that meet the major part of the total energy demands of a cell. In this paper, we present a computer simulation of the coupled reactions using open source tools for simulation. We also show that it is possible to model the Krebs cycle with a simple black box with a few inputs and outputs. However, the kinetics of the internal processes has been modelled using numerical tools. We also show that the Krebs cycle and oxidative phosphorylation together can be combined in a similar fashion - a black box with a few inputs and outputs. The Octave script is flexible and customisable for any chosen set-up for this model. In several cases, we had no explicit idea of the underlying reaction mechanism and the rate determining steps involved, and we have used the stoichiometric equations that can be easily changed as and when more detailed information is obtained. The script includes the feedback regulation of the various enzymes of the Krebs cycle. For the electron transport chain, the pH gradient across the membrane is an essential regulator of the kinetics and this has been modelled empirically but fully consistent with experimental results. The initial conditions can be very easily changed and the simulation is potentially very useful in a number of cases of clinical importance.

  2. Modeling Nitrogen Oxides in the Lower Stratosphere

    Science.gov (United States)

    Kawa, S. Randy; Einaudi, Franco (Technical Monitor)

    2001-01-01

    This talk will focus on the status of current understanding (not a historical review) as regards modeling nitrogen oxides (NOy) in the lower stratosphere (LS). The presentation will be organized around three major areas of process understanding: 1) NOy sources, sinks, and transport to the LS, 2) NOy species partitioning, and 3) polar multiphase processes. In each area, process topics will be identified with an estimate of the degree of confidence associated with their representation in numerical models. Several exotic and/or speculative processes will also be discussed. Those topics associated with low confidence or knowledge gaps, weighted by their prospective importance in stratospheric chemical modeling, will be collected into recommendations for further study. Suggested approaches to further study will be presented for discussion.

  3. Mathematical modeling of solid oxide fuel cells

    Science.gov (United States)

    Lu, Cheng-Yi; Maloney, Thomas M.

    1988-01-01

    Development of predictive techniques, with regard to cell behavior, under various operating conditions is needed to improve cell performance, increase energy density, reduce manufacturing cost, and to broaden utilization of various fuels. Such technology would be especially beneficial for the solid oxide fuel cells (SOFC) at it early demonstration stage. The development of computer models to calculate the temperature, CD, reactant distributions in the tubular and monolithic SOFCs. Results indicate that problems of nonuniform heat generation and fuel gas depletion in the tubular cell module, and of size limitions in the monolithic (MOD 0) design may be encountered during FC operation.

  4. TiB2 Katkılı B4C-SiC Kompozit Malzemelerin Co-60 Gama Radyoizotop Kaynağı Karşısındaki Davranışlarının İncelenmesi

    Directory of Open Access Journals (Sweden)

    Bülent Büyük

    2015-02-01

    Full Text Available Bu çalışmada titanyum diborür (TiB2 katkılı bor karbür (B4C-silisyum karbür (SiC kompozit malzemelerin Co-60 gama radyoizotop kaynağı karşısındaki radyasyon zayıflatma davranışları incelenmiştir. Deneylerde TiB2 katkısı olmayan B4C-SiC kompozit malzeme ile hacimce %2 ve %4 TiB2 katkılı B4C-SiC kompozit malzemeler kullanılmıştır. Bütün malzemelerde hacimce B4C/SiC oranı 6/4’tür. İki farklı enerji pikine sahip olan (1.17 ve 1.33 MeV Co-60 gama radyoizotop kaynağına ilişkin malzemelerin zayıflatma eğrileri çizilmiş ve lineer zayıflatma katsayıları hesaplanmıştır. Buradan hareketle malzemelerin kütle zayıflatma katsayıları ve yarı-değer kalınlıkları (YDK elde edilmiştir. Deneylerden elde edilen kütle zayıflatma katsayıları, XCOM bilgisayar programı kullanılarak hesaplanan teorik kütle zayıflatma katsayıları ile karşılaştırılmıştır. Ayrıca elde edilen yarı-değer kalınlıkları birbirleri ile mukayeseli olarak değerlendirilmiştir. Bu bağlamda deneysel kütle zayıflatma katsayılarının, teorik olarak (XCOM hesaplanan değerler ile uyumlu olduğu ve farkın %10’un altında kaldığı görülmüştür. Ayrıca TiB2 katkılı B4C-SiC kompozit malzemelerin katkısız olanlara göre daha düşük YDK değerlerine sahip olduğu ortaya çıkarılmıştır. Ek olarak %4 TiB2 katkılı B4C-SiC kompozit malzemelerin %2 TiB2 katkılı B4C-SiC kompozit malzemelere göre daha düşük YDK değerlerine sahip olduğu gözlenmiştir. TiB2 katkısının yapılmasının ve TiB2 oranının artırılmasının B4C-SiC kompozit malzemelerin Co-60 gama kaynağı karşısındaki radyasyon zırhlama kabiliyetini artırdığı ortaya çıkarılmıştır.

  5. MARMOT update for oxide fuel modeling

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yongfeng [Idaho National Lab. (INL), Idaho Falls, ID (United States); Schwen, Daniel [Idaho National Lab. (INL), Idaho Falls, ID (United States); Chakraborty, Pritam [Idaho National Lab. (INL), Idaho Falls, ID (United States); Jiang, Chao [Idaho National Lab. (INL), Idaho Falls, ID (United States); Aagesen, Larry [Idaho National Lab. (INL), Idaho Falls, ID (United States); Ahmed, Karim [Idaho National Lab. (INL), Idaho Falls, ID (United States); Jiang, Wen [Idaho National Lab. (INL), Idaho Falls, ID (United States); Biner, Bulent [Idaho National Lab. (INL), Idaho Falls, ID (United States); Bai, Xianming [Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States); Tonks, Michael [Pennsylvania State Univ., University Park, PA (United States); Millett, Paul [Univ. of Arkansas, Fayetteville, AR (United States)

    2016-09-01

    This report summarizes the lower-length-scale research and development progresses in FY16 at Idaho National Laboratory in developing mechanistic materials models for oxide fuels, in parallel to the development of the MARMOT code which will be summarized in a separate report. This effort is a critical component of the microstructure based fuel performance modeling approach, supported by the Fuels Product Line in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. The progresses can be classified into three categories: 1) development of materials models to be used in engineering scale fuel performance modeling regarding the effect of lattice defects on thermal conductivity, 2) development of modeling capabilities for mesoscale fuel behaviors including stage-3 gas release, grain growth, high burn-up structure, fracture and creep, and 3) improved understanding in material science by calculating the anisotropic grain boundary energies in UO$_2$ and obtaining thermodynamic data for solid fission products. Many of these topics are still under active development. They are updated in the report with proper amount of details. For some topics, separate reports are generated in parallel and so stated in the text. The accomplishments have led to better understanding of fuel behaviors and enhance capability of the MOOSE-BISON-MARMOT toolkit.

  6. A temperature dependent ENDF/B-VI.8 ACE library for UO2, ThO2, Zirc4, SS AISI-348, H2O, B4C and Ag-In-Cd alloy

    International Nuclear Information System (INIS)

    Dalle, Hugo M.; Bianchini, Mario; Gomes, Paulo Cezar

    2009-01-01

    Most MCNP standard neutron ACE libraries are processed at room temperature, 293,6 deg K. The temperature enters into the processing of the evaluation of a data file through the Doppler broadening of cross-sections. The nuclear fuel burnup usually takes place at reactor core temperatures much higher than room temperature, consequently, Monte Carlo burnup calculations should not only use the best cross-sections evaluations available but also use evaluations that are at temperatures approximating the temperatures of the application. In order to face the scarcity of temperature dependent MCNP cross-sections data to most isotopes, CDTN is developing an in-house temperature dependent neutron library for those nuclides commonly necessary in the systems simulated for the ongoing projects demanding Monte Carlo burnup. This paper describes the data processing of the ENDF/B-VI, release 8, using the NJOY99 code, towards provides this temperature dependent ACE library. Up to now fifty one elements and isotopes of the materials uranium oxide, thorium oxide, zircaloy-4, stainless steel AISI-348, light water, boron carbide and the silver-indium-cadmium alloy were processed at temperatures range from 293,6 deg K to 1200 deg K. Some benchmarks for thorium cycle described in the 'OECD/NEA International Handbook of Evaluated Criticality Safety Benchmark Experiments' were simulated using MCNP5 and the data set of this in-house library and the results usually agree with those obtained for the .60c standard MCNP neutron library for room temperature. (author)

  7. Empirical soot formation and oxidation model

    Directory of Open Access Journals (Sweden)

    Boussouara Karima

    2009-01-01

    Full Text Available Modelling internal combustion engines can be made following different approaches, depending on the type of problem to be simulated. A diesel combustion model has been developed and implemented in a full cycle simulation of a combustion, model accounts for transient fuel spray evolution, fuel-air mixing, ignition, combustion, and soot pollutant formation. The models of turbulent combustion of diffusion flame, apply to diffusion flames, which one meets in industry, typically in the diesel engines particulate emission represents one of the most deleterious pollutants generated during diesel combustion. Stringent standards on particulate emission along with specific emphasis on size of emitted particulates have resulted in increased interest in fundamental understanding of the mechanisms of soot particulate formation and oxidation in internal combustion engines. A phenomenological numerical model which can predict the particle size distribution of the soot emitted will be very useful in explaining the above observed results and will also be of use to develop better particulate control techniques. A diesel engine chosen for simulation is a version of the Caterpillar 3406. We are interested in employing a standard finite-volume computational fluid dynamics code, KIVA3V-RELEASE2.

  8. Modeling Degradation in Solid Oxide Electrolysis Cells

    Energy Technology Data Exchange (ETDEWEB)

    Manohar S. Sohal; Anil V. Virkar; Sergey N. Rashkeev; Michael V. Glazoff

    2010-09-01

    Idaho National Laboratory has an ongoing project to generate hydrogen from steam using solid oxide electrolysis cells (SOECs). To accomplish this, technical and degradation issues associated with the SOECs will need to be addressed. This report covers various approaches being pursued to model degradation issues in SOECs. An electrochemical model for degradation of SOECs is presented. The model is based on concepts in local thermodynamic equilibrium in systems otherwise in global thermodynamic no equilibrium. It is shown that electronic conduction through the electrolyte, however small, must be taken into account for determining local oxygen chemical potential, , within the electrolyte. The within the electrolyte may lie out of bounds in relation to values at the electrodes in the electrolyzer mode. Under certain conditions, high pressures can develop in the electrolyte just near the oxygen electrode/electrolyte interface, leading to oxygen electrode delamination. These predictions are in accordance with the reported literature on the subject. Development of high pressures may be avoided by introducing some electronic conduction in the electrolyte. By combining equilibrium thermodynamics, no equilibrium (diffusion) modeling, and first-principles, atomic scale calculations were performed to understand the degradation mechanisms and provide practical recommendations on how to inhibit and/or completely mitigate them.

  9. Model alloy oxidation in oxyfuel characteristic environment

    International Nuclear Information System (INIS)

    Coelho, D.; Rizzo, F.; Kranzmann, A.; Monteiro, M.; Caminha, I.

    2014-01-01

    In the oxyfuel process, pure oxygen is burned in boilers with recycled gas producing a gas rich in CO 2 , making it easer to capture the CO 2 in the end of the process. The present work investigates the high temperature corrosion characteristics of a model Fe-Cr-Co alloy in typical oxyfuel process environment. Samples were oxidized at 600°C during 1000 hours in single atmosphere condition, where the samples is exposed to the same gas in all faces, and in a dual atmosphere condition, where the sample is exposed to water vapor in one side and to oxyfuel gas in the other. Samples where characterized by SEM and EDX. Results showed that corrosion is higher in a dual atmosphere condition than in single condition. (author)

  10. Model for low temperature oxidation during long term interim storage

    International Nuclear Information System (INIS)

    Desgranges, C.; Abbas, A.; Terlain, A.

    2003-01-01

    Low-alloyed steels or carbon steels are considered as candidate materials for the fabrication of some nuclear waste package containers for long term interim storage. The containers are required to remain retrievable for centuries. One factor limiting their performance on this time scale is corrosion. The estimation of the metal thickness lost by dry oxidation over such long periods requires the construction of reliable models from short-time experimental data. In a first step, models based on simplified oxidation theories have been derived from experimental data on iron and a low-alloy steel oxidation. Their extrapolation to long oxidation periods confirms that the expected damage due to dry oxidation could be small. In order to improve the reliability of these predictions advanced models taking into account the elementary processes involved in the whole oxidation mechanism, are under development. (authors)

  11. Carbon monoxide oxidation over three different states of copper: Development of a model metal oxide catalyst

    Energy Technology Data Exchange (ETDEWEB)

    Jernigan, Glenn Geoffrey [California Univ., Berkeley, CA (United States). Dept. of Chemistry

    1994-10-01

    Carbon monoxide oxidation was performed over the three different oxidation states of copper -- metallic (Cu), copper (I) oxide (Cu2O), and copper (II) oxide (CuO) as a test case for developing a model metal oxide catalyst amenable to study by the methods of modern surface science and catalysis. Copper was deposited and oxidized on oxidized supports of aluminum, silicon, molybdenum, tantalum, stainless steel, and iron as well as on graphite. The catalytic activity was found to decrease with increasing oxidation state (Cu > Cu2O > CuO) and the activation energy increased with increasing oxidation state (Cu, 9 kcal/mol < Cu2O, 14 kcal/mol < CuO, 17 kcal/mol). Reaction mechanisms were determined for the different oxidation states. Lastly, NO reduction by CO was studied. A Cu and CuO catalyst were exposed to an equal mixture of CO and NO at 300--350 C to observe the production of N2 and CO2. At the end of each reaction, the catalyst was found to be Cu2O. There is a need to study the kinetics of this reaction over the different oxidation states of copper.

  12. Modeling Manganese Sorption and Surface Oxidation During Filtration

    OpenAIRE

    Bierlein, Kevin Andrew

    2012-01-01

    Soluble manganese (Mn) is a common contaminant in drinking water sources. High levels of Mn can lead to aesthetic water quality problems, necessitating removal of Mn during treatment to minimize consumer complaints. Mn may be removed during granular media filtration by the â natural greensand effect,â in which soluble Mn adsorbs to manganese oxide-coated (MnOx(s)) media and is then oxidized by chlorine, forming more manganese oxide. This research builds on a previous model developed by Mer...

  13. Atomization of JP-10/B4C gelled slurry fuel

    OpenAIRE

    Guglielmi, John David

    1992-01-01

    The atomization of a gelled boron slurry fuel using two commercially available airblast atomizers was studied at atmospheric pressure in non-reacting flow. The atomization of water was also characterized for comparison. Each atomizer was operated at two different liquid mass flow rates and several air/ fuel ratios. Drop size distribution was measured using a Malvern 2600 HSD Laser Diffraction Particle Sizer, Drop sizes acceptable for use in ramjet combustors could be obtained f...

  14. Modeling Electronic Properties of Complex Oxides

    Science.gov (United States)

    Krishnaswamy, Karthik

    Complex oxides are a class of materials that have recently emerged as potential candidates for electronic applications owing to their interesting electronic properties. The goal of this dissertation is to develop a fundamental understanding of these electronic properties using a combination of first-principles approaches based on density functional theory (DFT), and Schrodinger-Poisson (SP) simulation (Abstract shortened by ProQuest.

  15. Model for low temperature oxidation during long term interim storage

    International Nuclear Information System (INIS)

    Desgranges, Clara; Bertrand, Nathalie; Gauvain, Danielle; Terlain, Anne; Poquillon, Dominique; Monceau, Daniel

    2004-01-01

    For high-level nuclear waste containers in long-term interim storage, dry oxidation will be the first and the main degradation mode during about one century. The metal lost by dry oxidation over such a long period must be evaluated with a good reliability. To achieve this goal, modelling of the oxide scale growth is necessary and this is the aim of the dry oxidation studies performed in the frame of the COCON program. An advanced model based on the description of elementary mechanisms involved in scale growth at low temperatures, like partial interfacial control of the oxidation kinetics and/or grain boundary diffusion, is developed in order to increase the reliability of the long term extrapolations deduced from basic models developed from short time experiments. Since only few experimental data on dry oxidation are available in the temperature range of interest, experiments have also been performed to evaluate the relevant input parameters for models like grain size of oxide scale, considering iron as simplified material. (authors)

  16. Air oxidation of Zircaloy, Part 2: New model for Zry-4 oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Stempniewicz, M.M., E-mail: stempniewicz@nrg.eu

    2016-05-15

    Highlights: • Recommended set of correlations proposed for air oxidation of Zircaloy-4. • New breakaway correlation for air oxidation of Zircaloy-4. • Improved accuracy of predicting air oxidation of Zircaloy-4. • Models applicable to analyses of accidents in Spent Fuel Pool. - Abstract: The accident in Fukushima brought up new issues in the area of safety of nuclear reactors. Among others, Spent Fuel Pool accidents gained new focus. The computer codes applicable for safety analyses of Nuclear Power Plants have limited verification and validation in this area and their applicability remains still to be proven. An important phenomenon occurring during loss of water in SFP is air oxidation of Zircaloy cladding material. Mathematical modeling of this phenomenon in computer codes has been under development during the last years. This document presents a review of models for air oxidation of Zircaloy, including: up to date models available in open literature, as well as models available in computer codes: ASTEC, MELCOR, and SPECTRA. The models were tested by performing simulations of a number air oxidation experiments from ANL, KIT, and IRSN. As a result of this work, a recommended set of correlations, applicable for wide range of temperatures, including pre- and post-breakaway reaction, has been selected. For the pre-breakaway (parabolic) regime the correlation of Benjamin et al. (Sandia National Laboratories, Albuquerque, NM, 1979) was selected for the low temperatures and a new correlation has been proposed for the high temperatures. For the post-breakaway (linear) regime, Boase and Vandergraaf (Nucl. Technol., 1977;32:60–71) were selected for the low temperatures and a new correlation has been proposed for the high temperatures. Furthermore, a new model for the breakaway transition has been proposed. The correlation set is applicable for Zircaloy-4, for practically the entire temperature range. The recommended set provides an improved accuracy of results

  17. Advanced methods of solid oxide fuel cell modeling

    CERN Document Server

    Milewski, Jaroslaw; Santarelli, Massimo; Leone, Pierluigi

    2011-01-01

    Fuel cells are widely regarded as the future of the power and transportation industries. Intensive research in this area now requires new methods of fuel cell operation modeling and cell design. Typical mathematical models are based on the physical process description of fuel cells and require a detailed knowledge of the microscopic properties that govern both chemical and electrochemical reactions. ""Advanced Methods of Solid Oxide Fuel Cell Modeling"" proposes the alternative methodology of generalized artificial neural networks (ANN) solid oxide fuel cell (SOFC) modeling. ""Advanced Methods

  18. Simplified kinetic models of methanol oxidation on silver

    DEFF Research Database (Denmark)

    Andreasen, A.; Lynggaard, H.; Stegelmann, C.

    2005-01-01

    Recently the authors developed a microkinetic model of methanol oxidation on silver [A. Andreasen, H. Lynggaard, C. Stegelmann, P. Stoltze, Surf. Sci. 544 (2003) 5-23]. The model successfully explains both surface science experiments and kinetic experiments at industrial conditions applying...

  19. Simplified kinetic models of methanol oxidation on silver

    DEFF Research Database (Denmark)

    Andreasen, Anders; Lynggaard, Hasse Harloff; Stegelmann, Carsten

    2005-01-01

    Recently the authors developed a microkinetic model of methanol oxidation on silver [A. Andreasen, H. Lynggaard, C. Stegelmann, P. Stoltze, Surf. Sci. 544 (2003) 5–23]. The model successfully explains both surface science experiments and kinetic experiments at industrial conditions applying...

  20. A mechanistic model on methane oxidation in the rice rhizosphere

    NARCIS (Netherlands)

    Bodegom, van P.M.; Leffelaar, P.A.; Goudriaan, J.

    2001-01-01

    A mechanistic model is presented on the processes leading to methane oxidation in rice rhizosphere. The model is driven by oxygen release from a rice root into anaerobic rice soil. Oxygen is consumed by heterotrophic and methanotrophic respiration, described by double Monod kinetics, and by iron

  1. Modeling of thermal expansion coefficient of perovskite oxide for solid oxide fuel cell cathode

    Science.gov (United States)

    Heydari, F.; Maghsoudipour, A.; Alizadeh, M.; Khakpour, Z.; Javaheri, M.

    2015-09-01

    Artificial intelligence models have the capacity to eliminate the need for expensive experimental investigation in various areas of manufacturing processes, including the material science. This study investigates the applicability of adaptive neuro-fuzzy inference system (ANFIS) approach for modeling the performance parameters of thermal expansion coefficient (TEC) of perovskite oxide for solid oxide fuel cell cathode. Oxides (Ln = La, Nd, Sm and M = Fe, Ni, Mn) have been prepared and characterized to study the influence of the different cations on TEC. Experimental results have shown TEC decreases favorably with substitution of Nd3+ and Mn3+ ions in the lattice. Structural parameters of compounds have been determined by X-ray diffraction, and field emission scanning electron microscopy has been used for the morphological study. Comparison results indicated that the ANFIS technique could be employed successfully in modeling thermal expansion coefficient of perovskite oxide for solid oxide fuel cell cathode, and considerable savings in terms of cost and time could be obtained by using ANFIS technique.

  2. Influence of the Radio-Oxidation Kinetic Model on the Critical Oxided Thickness

    International Nuclear Information System (INIS)

    Dely, N

    2006-01-01

    The diffusion-controlled oxidation (also named physical effect of the dose rate) is an unavoidable phenomenon that occurs in polymers under ionising radiation in presence of oxygen. Indeed, oxygen is consumed inside the polymer consecutively to radio-oxidative processes. When oxygen molecules are consumed faster than they can diffuse inside the sample, oxidation is not homogeneous within the sample thickness. This leads to a heterogeneous oxidation profile with a minimum of oxidation at the centre of the sample. In this context, the concept of critical thickness L c has been introduced. It corresponds to the thickness for which the cumulative oxygen consumption is equal to 90 % of the oxygen consumption which would occur if the oxidation was not limited by the oxygen diffusion. Gillen and Clough have determined a practical way to estimate the value of L c from several parameters linked to the experimental conditions in the frame of the homogeneous steady?state kinetic model simplified by a relation giving the reaction constant for the recombination between the macroradicals, P degree and the peroxyl radicals, POO degree. This common assumption has the unique purpose of providing an analytical solution of the oxidation rate but is in fact unfounded. Consequently, we reconsidered the calculus, still in the frame of the homogeneous steady-state kinetic model, but without this unrealistic hypothesis on the reaction rate between P degree and POO degree. We compared the results obtained in both cases. And it appears that, exception made of the very low oxygen pressure region, L c is not significantly affected by choosing the simplified kinetic model

  3. Developments in kinetic modelling of chalcocite particle oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Jaervi, J.; Ahokainen, T.; Jokilaakso, A. [Helsinki Univ. of Technology, Otaniemi (Finland). Lab. of Materials Processing and Powder Metallurgy

    1997-12-31

    A mathematical model for simulating chalcocite particle oxidation is presented. Combustion of pure chalcocite with oxygen is coded as a kinetic module which can be connected as a separate part of commercial CFD-package, PHOENICS. Heat transfer, fluid flow and combustion phenomena can be simulated using CFD-calculation together with the kinetic model. Interaction between gas phase and particles are taken into account by source terms. The aim of the kinetic model is to calculate the particle temperature, contents of species inside the particle, oxygen consumption and formation of sulphur dioxide. Four oxidation reactions are considered and the shrinking core model is used to describe the rate of the oxidation reactions. The model is verified by simulating the particle oxidation reactions in a laboratory scale laminar-flow furnace under different conditions and the model predicts the effects of charges correctly. In the future, the model validation will be done after experimental studies in the laminar flow-furnace. (author) 18 refs.

  4. Detailed chemical kinetic modeling of cyclohexane oxidation.

    Science.gov (United States)

    Silke, Emma J; Pitz, William J; Westbrook, Charles K; Ribaucour, Marc

    2007-05-17

    A detailed chemical kinetic mechanism has been developed and used to study the oxidation of cyclohexane at both low and high temperatures. Rules for reaction rate constants are developed for the low-temperature combustion of cyclohexane. These rules can be used for in chemical kinetic mechanisms for other cycloalkanes. Because cyclohexane produces only one type of cyclohexyl radical, much of the low-temperature chemistry of cyclohexane is described in terms of one potential energy diagram showing the reaction of cyclohexyl radical with O2 through five-, six-, and seven-membered-ring transition states. The direct elimination of cyclohexene and HO2 from RO2 is included in the treatment using a modified rate constant of Cavallotti et al. (Proc. Combust. Inst. 2007, 31, 201). Published and unpublished data from the Lille rapid compression machine, as well as jet-stirred reactor data, are used to validate the mechanism. The effect of heat loss is included in the simulations, an improvement on previous studies on cyclohexane. Calculations indicated that the production of 1,2-epoxycyclohexane observed in the experiments cannot be simulated according to the current understanding of low-temperature chemistry. Possible "alternative" H-atom isomerizations leading to different products from the parent O2QOOH radical were included in the low-temperature chemical kinetic mechanism and were found to play a significant role.

  5. Can polymer thermal oxidative ageing be modelled?

    International Nuclear Information System (INIS)

    Audouin, L.; Colin, X.; Fayolle, B.; Richaud, E.; Verdu, J.

    2010-01-01

    It has been supposed, for a long time, that kinetic modelling of polymer ageing for nonempirical lifetime prediction was out of reach for two main reasons: hyper-complexity of mechanisms and heterogeneity of reactions. The arguments relative to both aspects are examined here. It is concluded that, thanks to recent advances, especially the introduction of numerical methods, kinetic modelling is possible in various important practical cases. (authors)

  6. Effects of Oxidation on Oxidation-Resistant Graphite

    Energy Technology Data Exchange (ETDEWEB)

    Windes, William [Idaho National Lab. (INL), Idaho Falls, ID (United States); Smith, Rebecca [Idaho National Lab. (INL), Idaho Falls, ID (United States); Carroll, Mark [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2015-05-01

    The Advanced Reactor Technology (ART) Graphite Research and Development Program is investigating doped nuclear graphite grades that exhibit oxidation resistance through the formation of protective oxides on the surface of the graphite material. In the unlikely event of an oxygen ingress accident, graphite components within the VHTR core region are anticipated to oxidize so long as the oxygen continues to enter the hot core region and the core temperatures remain above 400°C. For the most serious air-ingress accident which persists over several hours or days the continued oxidation can result in significant structural damage to the core. Reducing the oxidation rate of the graphite core material during any air-ingress accident would mitigate the structural effects and keep the core intact. Previous air oxidation testing of nuclear-grade graphite doped with varying levels of boron-carbide (B4C) at a nominal 739°C was conducted for a limited number of doped specimens demonstrating a dramatic reduction in oxidation rate for the boronated graphite grade. This report summarizes the conclusions from this small scoping study by determining the effects of oxidation on the mechanical strength resulting from oxidation of boronated and unboronated graphite to a 10% mass loss level. While the B4C additive did reduce mechanical strength loss during oxidation, adding B4C dopants to a level of 3.5% or more reduced the as-fabricated compressive strength nearly 50%. This effectively minimized any benefits realized from the protective film formed on the boronated grades. Future work to infuse different graphite grades with silicon- and boron-doped material as a post-machining conditioning step for nuclear components is discussed as a potential solution for these challenges in this report.

  7. Modeling the viscosity of silicate melts containing manganese oxide

    Directory of Open Access Journals (Sweden)

    Kim Wan-Yi

    2013-01-01

    Full Text Available Our recently developed model for the viscosity of silicate melts is applied to describe and predict the viscosities of oxide melts containing manganese oxide. The model requires three pairs of adjustable parameters that describe the viscosities in three systems: pure MnO, MnO-SiO2 and MnO-Al2O3-SiO2. The viscosity of other ternary and multicomponent silicate melts containing MnO is then predicted by the model without any additional adjustable model parameters. Experimental viscosity data are reviewed for melts formed by MnO with SiO2, Al2O3, CaO, MgO, PbO, Na2O and K2O. The deviation of the available experimental data from the viscosities predicted by the model is shown to be within experimental error limits.

  8. Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis.

    Science.gov (United States)

    Liao, Rong-Zhen; Siegbahn, Per E M

    2017-11-23

    The design of efficient and robust water oxidation catalysts has proven challenging in the development of artificial photosynthetic systems for solar energy harnessing and storage. Tremendous progress has been made in the development of homogeneous transition-metal complexes capable of mediating water oxidation. To improve the efficiency of the catalyst and to design new catalysts, a detailed mechanistic understanding is necessary. Quantum chemical modeling calculations have been successfully used to complement the experimental techniques to suggest a catalytic mechanism and identify all stationary points, including transition states for both O-O bond formation and O 2 release. In this review, recent progress in the applications of quantum chemical methods for the modeling of homogeneous water oxidation catalysis, covering various transition metals, including manganese, iron, cobalt, nickel, copper, ruthenium, and iridium, is discussed. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Oxide-supported metal clusters: models for heterogeneous catalysts

    International Nuclear Information System (INIS)

    Santra, A K; Goodman, D W

    2003-01-01

    Understanding the size-dependent electronic, structural and chemical properties of metal clusters on oxide supports is an important aspect of heterogeneous catalysis. Recently model oxide-supported metal catalysts have been prepared by vapour deposition of catalytically relevant metals onto ultra-thin oxide films grown on a refractory metal substrate. Reactivity and spectroscopic/microscopic studies have shown that these ultra-thin oxide films are excellent models for the corresponding bulk oxides, yet are sufficiently electrically conductive for use with various modern surface probes including scanning tunnelling microscopy (STM). Measurements on metal clusters have revealed a metal to nonmetal transition as well as changes in the crystal and electronic structures (including lattice parameters, band width, band splitting and core-level binding energy shifts) as a function of cluster size. Size-dependent catalytic reactivity studies have been carried out for several important reactions, and time-dependent catalytic deactivation has been shown to arise from sintering of metal particles under elevated gas pressures and/or reactor temperatures. In situ STM methodologies have been developed to follow the growth and sintering kinetics on a cluster-by-cluster basis. Although several critical issues have been addressed by several groups worldwide, much more remains to be done. This article highlights some of these accomplishments and summarizes the challenges that lie ahead. (topical review)

  10. Modelling toluene oxidation : Incorporation of mass transfer phenomena

    NARCIS (Netherlands)

    Hoorn, J.A.A.; van Soolingen, J.; Versteeg, G. F.

    The kinetics of the oxidation of toluene have been studied in close interaction with the gas-liquid mass transfer occurring in the reactor. Kinetic parameters for a simple model have been estimated on basis of experimental observations performed under industrial conditions. The conclusions for the

  11. Modelling the change in the oxidation coefficient during the aerobic ...

    African Journals Online (AJOL)

    In this work the aerobic degradation of phenol by acclimated activated sludge was studied. Results demonstrate that while the phenol removal rate by acclimated activated sludge follows the Monod model, the oxygen uptake rate obeys a Haldane-type equation. The phenol oxidation coefficient obtained at different intial ...

  12. Animation Model to Conceptualize ATP Generation: A Mitochondrial Oxidative Phosphorylation

    Science.gov (United States)

    Jena, Ananta Kumar

    2015-01-01

    Adenosine triphosphate (ATP) is the molecular unit of intracellular energy and it is the product of oxidative phosphorylation of cellular respiration uses in cellular processes. The study explores the growth of the misconception levels amongst the learners and evaluates the effectiveness of animation model over traditional methods. The data…

  13. Impedance Modeling of Solid Oxide Fuel Cell Cathodes

    DEFF Research Database (Denmark)

    Mortensen, Jakob Egeberg; Søgaard, Martin; Jacobsen, Torben

    2010-01-01

    A 1-dimensional impedance model for a solid oxide fuel cell cathode is formulated and applied to a cathode consisting of 50/50 wt% strontium doped lanthanum cobaltite and gadolinia doped ceria. A total of 42 impedance spectra were recorded in the temperature range: 555-852°C and in the oxygen...

  14. Advanced impedance modeling of solid oxide electrochemical cells

    DEFF Research Database (Denmark)

    Graves, Christopher R.; Hjelm, Johan

    2014-01-01

    Impedance spectroscopy is a powerful technique for detailed study of the electrochemical and transport processes that take place in fuel cells and electrolysis cells, including solid oxide cells (SOCs). Meaningful analysis of impedance measurements is nontrivial, however, because a large number...... techniques to provide good guesses for the modeling parameters, like transforming the impedance data to the distribution of relaxation times (DRT), together with experimental parameter sensitivity studies, is the state-of-the-art approach to achieve good EC model fits. Here we present new impedance modeling......) constraining the parameter values during fitting to ranges of physically reasonable values. Using these methods, the number of fitting parameters for four impedance spectra measured with isolated changes to the fuel and oxidant gas compositions, has been reduced from 80 to 21-34 depending on the model...

  15. European scale modeling of sulfur, oxidized nitrogen and photochemical oxidants. Model development and evaluation for the 1994 growing season

    Energy Technology Data Exchange (ETDEWEB)

    Langner, J.; Bergstroem, R. [Swedish Meteorological and Hydrological Inst., Norrkoeping (Sweden); Pleijel, K. [Swedish Environmental Research Inst., Goeteborg (Sweden)

    1998-09-01

    A chemical mechanism, including the relevant reactions leading to the production of ozone and other photochemical oxidants, has been implemented in the MATCH regional tracer transport/chemistry/deposition model. The aim has been to develop a model platform that can be used as a basis for a range of regional scale studies involving atmospheric chemistry, including assessment of the importance of different sources of pollutants to the levels of photochemical oxidants and air pollutant forecasting. Meteorological input data to the model were taken from archived output from the operational version of HIRLAM at SMHI. Evaluation of model calculations over Europe for a six month period in 1994 for a range of chemical components show good results considering known sources of error and uncertainties in input data and model formulation. With limited further work the system is sufficiently good to be applied for scenario studies and for regional scale air pollutant forecasts 42 refs, 24 figs, 17 tabs

  16. Oxidative stress of crystalline lens in rat menopausal model

    OpenAIRE

    Acer, Semra; Pekel, Gökhan; Küçükatay, Vural; Karabulut, Aysun; Yağcı, Ramazan; Çetin, Ebru Nevin; Akyer, Şahika Pınar; Şahin, Barbaros

    2016-01-01

    ABSTRACT Purpose: To evaluate lenticular oxidative stress in rat menopausal models. Methods: Forty Wistar female albino rats were included in this study. A total of thirty rats underwent oophorectomy to generate a menopausal model. Ten rats that did not undergo oophorectomy formed the control group (Group 1). From the rats that underwent oophorectomy, 10 formed the menopause control group (Group 2), 10 were administered a daily injection of methylprednisolone until the end of the study (Gro...

  17. Model catalytic oxidation studies using supported monometallic and heterobimetallic oxides. Progress report, August 1, 1991--January 31, 1992

    Energy Technology Data Exchange (ETDEWEB)

    Ekerdt, J.G.

    1992-02-03

    This research program is directed toward a more fundamental understanding of the effects of catalyst composition and structure on the catalytic properties of metal oxides. Metal oxide catalysts play an important role in many reactions bearing on the chemical aspects of energy processes. Metal oxides are the catalysts for water-gas shift reactions, methanol and higher alcohol synthesis, isosynthesis, selective catalytic reduction of nitric oxides, and oxidation of hydrocarbons. A key limitation to developing insight into how oxides function in catalytic reactions is in not having precise information of the surface composition under reaction conditions. To address this problem we have prepared oxide systems that can be used to study cation-cation effects and the role of bridging (-O-) and/or terminal (=O) surface oxygen anion ligands in a systematic fashion. Since many oxide catalyst systems involve mixtures of oxides, we selected a model system that would permit us to examine the role of each cation separately and in pairwise combinations. Organometallic molybdenum and tungsten complexes were proposed for use, to prepare model systems consisting of isolated monomeric cations, isolated monometallic dimers and isolated bimetallic dimers supported on silica and alumina. The monometallic and bimetallic dimers were to be used as models of more complex mixed- oxide catalysts. Our current program was to develop the systems and use them in model oxidation reactions.

  18. A model of pyritic oxidation in waste rock dumps

    International Nuclear Information System (INIS)

    Davis, G.B.; Ritchie, A.I.M.

    1983-01-01

    The oxidation of pyrite can lead to high acid levels and high concentrations of trace metals in the water that runs off and percolates through pyritic material. This is the situation at the abandoned uranium mine at Rum Jungle in the Northern Territory of Australia, where pyritic oxidation in the waste rock dumps resulting from open cut mining of the uranium orebody has led to pollution of the nearby East Branch of the Finniss River, with trace metals such as copper, manganese and zinc. Mathematical equations are formulated which describe a model of pyritic oxidation within a waste rock dump, where it is assumed that oxygen transport is the rate limiting step in the oxidation process and that oxygen is transported by gaseous diffusion through the pore space of the dump, followed by diffusion into oxidation sites within the particles that comprise the dump. The equations have been solved numerically assuming values for such parameters as porosity, sulphur density and oxygen diffusion coefficients which are applicable to the waste rock dumps at Rum Jungle. An approximate solution to the equations is also presented. Calculations of the heat source distribution and the total SO 4 production rate are presented for both single size particles and for a range of particle sizes in the dump. The usefulness of the approximate solution, and of calculations based on single size particles in the dump in assessing the effectiveness of strategies to reduce pollution from such waste rock dumps are discussed

  19. Global atmospheric model for mercury including oxidation by bromine atoms

    Directory of Open Access Journals (Sweden)

    C. D. Holmes

    2010-12-01

    Full Text Available Global models of atmospheric mercury generally assume that gas-phase OH and ozone are the main oxidants converting Hg0 to HgII and thus driving mercury deposition to ecosystems. However, thermodynamic considerations argue against the importance of these reactions. We demonstrate here the viability of atomic bromine (Br as an alternative Hg0 oxidant. We conduct a global 3-D simulation with the GEOS-Chem model assuming gas-phase Br to be the sole Hg0 oxidant (Hg + Br model and compare to the previous version of the model with OH and ozone as the sole oxidants (Hg + OH/O3 model. We specify global 3-D Br concentration fields based on our best understanding of tropospheric and stratospheric Br chemistry. In both the Hg + Br and Hg + OH/O3 models, we add an aqueous photochemical reduction of HgII in cloud to impose a tropospheric lifetime for mercury of 6.5 months against deposition, as needed to reconcile observed total gaseous mercury (TGM concentrations with current estimates of anthropogenic emissions. This added reduction would not be necessary in the Hg + Br model if we adjusted the Br oxidation kinetics downward within their range of uncertainty. We find that the Hg + Br and Hg + OH/O3 models are equally capable of reproducing the spatial distribution of TGM and its seasonal cycle at northern mid-latitudes. The Hg + Br model shows a steeper decline of TGM concentrations from the tropics to southern mid-latitudes. Only the Hg + Br model can reproduce the springtime depletion and summer rebound of TGM observed at polar sites; the snowpack component of GEOS-Chem suggests that 40% of HgII deposited to snow in the Arctic is transferred to the ocean and land reservoirs, amounting to a net deposition flux to the Arctic of 60 Mg a−1. Summertime events of depleted Hg0 at Antarctic sites due to subsidence are much better simulated by

  20. A modelling approach for the heterogeneous oxidation of elastomers

    Science.gov (United States)

    Herzig, A.; Sekerakova, L.; Johlitz, M.; Lion, A.

    2017-09-01

    The influence of oxygen on elastomers, known as oxidation, is one of the most important ageing processes and becomes more and more important for nowadays applications. The interaction with thermal effects as well as antioxidants makes oxidation of polymers a complex process. Based on the polymer chosen and environmental conditions, the ageing processes may behave completely different. In a lot of cases the influence of oxygen is limited to the surface layer of the samples, commonly referred to as diffusion-limited oxidation. For the lifetime prediction of elastomer components, it is essential to have detailed knowledge about the absorption and diffusion behaviour of oxygen molecules during thermo-oxidative ageing and how they react with the elastomer. Experimental investigations on industrially used elastomeric materials are executed in order to develop and fit models, which shall be capable of predicting the permeation and consumption of oxygen as well as changes in the mechanical properties. The latter are of prime importance for technical applications of rubber components. Oxidation does not occur homogeneously over the entire elastomeric component. Hence, material models which include ageing effects have to be amplified in order to consider heterogeneous ageing, which highly depends on the ageing temperature. The influence of elevated temperatures upon accelerated ageing has to be critically analysed, and influences on the permeation and diffusion coefficient have to be taken into account. This work presents phenomenological models which describe the oxygen uptake and the diffusion into elastomers based on an improved understanding of ongoing chemical processes and diffusion limiting modifications. On the one side, oxygen uptake is modelled by means of Henry's law in which solubility is a function of the temperature as well as the ageing progress. The latter is an irreversible process and described by an inner differential evolution equation. On the other side

  1. Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces

    DEFF Research Database (Denmark)

    Tritsaris, G. A.; Rossmeisl, J.

    2012-01-01

    Direct methanol fuel cells are a key enabling technology for clean energy conversion. Using density functional theory calculations, we study the methanol oxidation reaction on model electrodes. We discuss trends in reactivity for a set of monometallic and bimetallic transition metal surfaces, flat...... sites on the surface and to screen for novel bimetallic surfaces of enhanced activity. We suggest platinum copper surfaces as promising anode catalysts for direct methanol fuel cells....

  2. Quantification of oxide particle composition in model oxide dispersion strengthened steel alloys

    Energy Technology Data Exchange (ETDEWEB)

    London, A.J., E-mail: andrew.london@materials.ox.ac.uk [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Lozano-Perez, S.; Moody, M.P. [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Amirthapandian, S.; Panigrahi, B.K.; Sundar, C.S. [Indira Gandhi Centre for Atomic Research, Kalpakkam 603 102, TN (India); Grovenor, C.R.M. [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom)

    2015-12-15

    Oxide dispersion strengthened ferritic steels (ODS) are being considered for structural components of future designs of fission and fusion reactors because of their impressive high-temperature mechanical properties and resistance to radiation damage, both of which arise from the nanoscale oxide particles they contain. Because of the critical importance of these nanoscale phases, significant research activity has been dedicated to analysing their precise size, shape and composition (Odette et al., Annu. Rev. Mater. Res. 38 (2008) 471–503 [1]; Miller et al., Mater. Sci. Technol. 29(10) (2013) 1174–1178 [2]). As part of a project to develop new fuel cladding alloys in India, model ODS alloys have been produced with the compositions, Fe–0.3Y{sub 2}O{sub 3}, Fe–0.2Ti–0.3Y{sub 2}O{sub 3} and Fe–14Cr–0.2Ti–0.3Y{sub 2}O{sub 3}. The oxide particles in these three model alloys have been studied by APT in their as-received state and following ion irradiation (as a proxy for neutron irradiation) at various temperatures. In order to adequately quantify the composition of the oxide clusters, several difficulties must be managed, including issues relating to the chemical identification (ranging and variable peak-overlaps); trajectory aberrations and chemical structure; and particle sizing. This paper presents how these issues can be addressed by the application of bespoke data analysis tools and correlative microscopy. A discussion follows concerning the achievable precision in these measurements, with reference to the fundamental limiting factors.

  3. A microkinetic model of the methanol oxidation over silver

    DEFF Research Database (Denmark)

    Andreasen, A.; Lynggaard, H.; Stegelmann, C.

    2003-01-01

    A simple microkinetic model for the oxidation of methanol on silver based on surface science studies at UHV and low temperatures has been formulated. The reaction mechanism is a simple Langmuir-Hinshelwood mechanism, with one type of active oxygen and one route to formaldehyde and carbon dioxide......, respectively. The model explains observed reaction orders, selectivity, apparent activation enthalpies and the choice of industrial reaction conditions. More interesting the model disproves the notion that the mechanism deduced from surface science in UHV cannot be responsible for formaldehyde synthesis...... at industrial steady-state conditions. The present work therefore seriously questions the prevailing models of formaldehyde synthesis in the literature. One of the reasons for this controversy is that many of the models in the literature are derived from transient experiments exhibiting dynamic effects...

  4. Transgenic Mouse Model for Reducing Oxidative Damage in Bone

    Science.gov (United States)

    Schreurs, Ann-Sofie; Torres, S.; Truong, T.; Moyer, E. L.; Kumar, A.; Tahimic, Candice C. G.; Alwood, J. S.; Limoli, C. L.; Globus, R. K.

    2016-01-01

    Bone loss can occur due to many challenges such age, radiation, microgravity, and Reactive Oxygen Species (ROS) play a critical role in bone resorption by osteoclasts (Bartell et al. 2014). We hypothesize that suppression of excess ROS in skeletal cells, both osteoblasts and osteoclasts, regulates skeletal growth and remodeling. To test our hypothesis, we used transgenic mCAT mice which overexpress the human anti-oxidant catalase gene targeted to the mitochondria, the main site for endogenous ROS production. mCAT mice have a longer life-span than wildtype controls and have been used to study various age-related disorders. To stimulate remodeling, 16 week old mCAT mice or wildtype mice were exposed to treatment (hindlimb-unloading and total body-irradiation) or sham treatment conditions (control). Tissues were harvested 2 weeks later for skeletal analysis (microcomputed tomography), biochemical analysis (gene expression and oxidative damage measurements), and ex vivo bone marrow derived cell culture (osteoblastogenesis and osteoclastogenesis). mCAT mice expressed the transgene and displayed elevated catalase activity in skeletal tissue and marrow-derived osteoblasts and osteoclasts grown ex vivo. In addition, when challenged with treatment, bone tissues from wildtype mice showed elevated levels of malondialdehyde (MDA), indicating oxidative damage) whereas mCAT mice did not. Correlation analysis revealed that increased catalase activity significantly correlated with decreased MDA levels and that increased oxidative damage correlated with decreased percent bone volume (BVTV). In addition, ex-vivo cultured osteoblast colony growth correlated with catalase activity in the osteoblasts. Thus, we showed that these transgenic mice can be used as a model to study the relationship between markers of oxidative damage and skeletal properties. mCAT mice displayed reduced BVTV and trabecular number relative to wildtype mice, as well as increased structural model index in the

  5. Asymptotically exact solution of a local copper-oxide model

    International Nuclear Information System (INIS)

    Zhang Guangming; Yu Lu.

    1994-03-01

    We present an asymptotically exact solution of a local copper-oxide model abstracted from the multi-band models. The phase diagram is obtained through the renormalization-group analysis of the partition function. In the strong coupling regime, we find an exactly solved line, which crosses the quantum critical point of the mixed valence regime separating two different Fermi-liquid (FL) phases. At this critical point, a many-particle resonance is formed near the chemical potential, and a marginal-FL spectrum can be derived for the spin and charge susceptibilities. (author). 15 refs, 1 fig

  6. The Lightning Nitrogen Oxides Model (LNOM): Status and Recent Applications

    Science.gov (United States)

    Koshak, William; Khan, Maudood; Peterson, Harold

    2011-01-01

    Improvements to the NASA Marshall Space Flight Center Lightning Nitrogen Oxides Model (LNOM) are discussed. Recent results from an August 2006 run of the Community Multiscale Air Quality (CMAQ) modeling system that employs LNOM lightning NOx (= NO + NO2) estimates are provided. The LNOM analyzes Lightning Mapping Array (LMA) data to estimate the raw (i.e., unmixed and otherwise environmentally unmodified) vertical profile of lightning NOx. The latest LNOM estimates of (a) lightning channel length distributions, (b) lightning 1-m segment altitude distributions, and (c) the vertical profile of NOx are presented. The impact of including LNOM-estimates of lightning NOx on CMAQ output is discussed.

  7. A Structurally Based Viscosity Model for Oxide Melts

    Science.gov (United States)

    Zhang, Guo-Hua; Chou, Kuo-Chih; Mills, Ken

    2014-04-01

    A structurally based viscosity model is proposed to represent the viscosity of oxide melts as functions of both temperature and composition; The oxide melts cover the following constituents: Li2O, Na2O, K2O, MgO, CaO, SrO, BaO, FeO, MnO, Al2O3, SiO2, CaF2, TiO2, Fe2O3, and P2O5. The model describes the slag structure in terms of the various forms of oxygen ions which are classified according to the metal cations they bond with. Approximate methods for calculating the concentrations of these oxygen ions are proposed and are then used to describe the effect of melt structure on viscosity. The model provides a good description of the variations in viscosity with composition and temperature. The measured viscosities were compared with values calculated with the model, and the current model was found to provide reliable estimates of viscosities of slags used in various industrial processes ( e.g., blast furnace, basic oxygen steelmaking, ladle refining, continuous casting of steel, coal gasification, and electroslag remelting).

  8. Oxidative stress of crystalline lens in rat menopausal model

    Directory of Open Access Journals (Sweden)

    Semra Acer

    Full Text Available ABSTRACT Purpose: To evaluate lenticular oxidative stress in rat menopausal models. Methods: Forty Wistar female albino rats were included in this study. A total of thirty rats underwent oophorectomy to generate a menopausal model. Ten rats that did not undergo oophorectomy formed the control group (Group 1. From the rats that underwent oophorectomy, 10 formed the menopause control group (Group 2, 10 were administered a daily injection of methylprednisolone until the end of the study (Group 3, and the remaining 10 rats were administered intraperitoneal streptozocin to induce diabetes mellitus (Group 4. Total oxidant status (TOS, total antioxidant capacity (TAC, and oxidative stress index (OSI measurements of the crystalline lenses were analyzed. Results: The mean OSI was the lowest in group 1 and highest in group 4. Nevertheless, the difference between the groups was not statistically significant in terms of OSI (p >0.05. The mean TOS values were similar between the groups (p >0.05, whereas the mean TAC of group 1 was significantly higher than that of the other groups (p <0.001. Conclusions: Our results indicate that menopause may not promote cataract formation.

  9. Oxidative stress of crystalline lens in rat menopausal model.

    Science.gov (United States)

    Acer, Semra; Pekel, Gökhan; Küçükatay, Vural; Karabulut, Aysun; Yağcı, Ramazan; Çetin, Ebru Nevin; Akyer, Şahika Pınar; Şahin, Barbaros

    2016-01-01

    To evaluate lenticular oxidative stress in rat menopausal models. Forty Wistar female albino rats were included in this study. A total of thirty rats underwent oophorectomy to generate a menopausal model. Ten rats that did not undergo oophorectomy formed the control group (Group 1). From the rats that underwent oophorectomy, 10 formed the menopause control group (Group 2), 10 were administered a daily injection of methylprednisolone until the end of the study (Group 3), and the remaining 10 rats were administered intraperitoneal streptozocin to induce diabetes mellitus (Group 4). Total oxidant status (TOS), total antioxidant capacity (TAC), and oxidative stress index (OSI) measurements of the crystalline lenses were analyzed. The mean OSI was the lowest in group 1 and highest in group 4. Nevertheless, the difference between the groups was not statistically significant in terms of OSI (p >0.05). The mean TOS values were similar between the groups (p >0.05), whereas the mean TAC of group 1 was significantly higher than that of the other groups (p <0.001). Our results indicate that menopause may not promote cataract formation.

  10. Ab initio and kinetic modeling studies of formic acid oxidation

    DEFF Research Database (Denmark)

    Marshall, Paul; Glarborg, Peter

    2015-01-01

    A detailed chemical kinetic model for oxidation of formic acid (HOCHO) in flames has been developed, based on theoretical work and data from literature. Ab initio calculations were used to obtain rate coefficients for reactions of HOCHO with H, O, and HO2. Modeling predictions with the mechanism...... have been compared to the experimental results of de Wilde and van Tiggelen (1968) who measured the laminar burning velocities for HOCHO flames over a range of stoichiometries and dilution ratios. The modeling predictions are generally satisfactory. The governing reaction mechanisms are outlined based...... on calculations with the kinetic model. Formic acid is consumed mainly by reaction with OH, yielding OCHO, which dissociates rapidly to CO2 + H, and HOCO, which may dissociate to CO + OH or CO2 + H, or react with H, OH, or O2 to form more stable products. The branching fraction of the HOCHO + OH reaction, as well...

  11. Advanced impedance modeling of solid oxide electrochemical cells

    DEFF Research Database (Denmark)

    Graves, Christopher R.; Hjelm, Johan

    2014-01-01

    Impedance spectroscopy is a powerful technique for detailed study of the electrochemical and transport processes that take place in fuel cells and electrolysis cells, including solid oxide cells (SOCs). Meaningful analysis of impedance measurements is nontrivial, however, because a large number...... of modeling parameters are fit to the many processes which often overlap in the same frequency ranges. Also, commonly used equivalent circuit (EC) models only provide zero-dimensional (0-D) approximations of the processes of the two electrodes, electrolyte and gas transport. Employing improved analytical...... electrode and 2-D gas transport models which have fewer unknown parameters for the same number of processes, (ii) use of a new model fitting algorithm, “multi-fitting”, in which multiple impedance spectra are fit simultaneously with parameters linked based on the variation of measurement conditions, (iii...

  12. LG Solid Oxide Fuel Cell (SOFC) Model Development

    Energy Technology Data Exchange (ETDEWEB)

    Haberman, Ben [LG Fuel Cell Systems Inc., North Canton, OH (United States); Martinez-Baca, Carlos [LG Fuel Cell Systems Inc., North Canton, OH (United States); Rush, Greg [LG Fuel Cell Systems Inc., North Canton, OH (United States)

    2013-05-31

    This report presents a summary of the work performed by LG Fuel Cell Systems Inc. during the project LG Solid Oxide Fuel Cell (SOFC) Model Development (DOE Award Number: DE-FE0000773) which commenced on October 1, 2009 and was completed on March 31, 2013. The aim of this project is for LG Fuel Cell Systems Inc. (formerly known as Rolls-Royce Fuel Cell Systems (US) Inc.) (LGFCS) to develop a multi-physics solid oxide fuel cell (SOFC) computer code (MPC) for performance calculations of the LGFCS fuel cell structure to support fuel cell product design and development. A summary of the initial stages of the project is provided which describes the MPC requirements that were developed and the selection of a candidate code, STAR-CCM+ (CD-adapco). This is followed by a detailed description of the subsequent work program including code enhancement and model verification and validation activities. Details of the code enhancements that were implemented to facilitate MPC SOFC simulations are provided along with a description of the models that were built using the MPC and validated against experimental data. The modeling work described in this report represents a level of calculation detail that has not been previously available within LGFCS.

  13. Magnetism-tuning strategies for graphene oxide based on magnetic oligoacene oxide patches model.

    Science.gov (United States)

    Wen, Yanjie; Yen, Chia-Liang; Yan, Linyin; Kono, Hirohiko; Lin, Sheng-Hsien; Ling, Yong-Chien

    2018-01-31

    Graphene oxide (GO) has wide application potential owing to its 2D structure and diverse modification sites for various targeted uses. The introduction of magnetism into GO structures has further advanced the controllability of the application of GO materials. Herein, the concept of modular design and modeling was applied to tune the magnetism of GO. To obtain desirable magnetic properties, diradical-structured GO patches were formed by the introduction of two functional groups to break the Kekule structure of the benzene ring. In these diradical GO patches, the energy of the triplet state was lower than those of the open-shell broken-symmetry singlet state and closed-shell singlet state. To create such multi-radical patches, a practical approach is to determine a substantial spatial separation of the α and β spin densities in the molecule. Thus, systematic design strategies and tests were evaluated. The first strategy was extending the distance between the distribution center of the α and β spin densities; the second was controlling the delocalization directions of the α and β electrons; the third was controlling the delocalization extension of the α and β electrons by oxidative modification, and finally introducing multi-radical structures into the molecular system and controlling the position of each radical. Herein, successful molecular models with a large magnetic coupling constant (∼3600 cm -1 ) were obtained. This study paves the way to explore ferromagnetic MGO guided by theoretical study, which may become reality soon.

  14. The chemical energy unit partial oxidation reactor operation simulation modeling

    Science.gov (United States)

    Mrakin, A. N.; Selivanov, A. A.; Batrakov, P. A.; Sotnikov, D. G.

    2018-01-01

    The chemical energy unit scheme for synthesis gas, electric and heat energy production which is possible to be used both for the chemical industry on-site facilities and under field conditions is represented in the paper. The partial oxidation reactor gasification process mathematical model is described and reaction products composition and temperature determining algorithm flow diagram is shown. The developed software product verification showed good convergence of the experimental values and calculations according to the other programmes: the temperature determining relative discrepancy amounted from 4 to 5 %, while the absolute composition discrepancy ranged from 1 to 3%. The synthesis gas composition was found out practically not to depend on the supplied into the partial oxidation reactor (POR) water vapour enthalpy and compressor air pressure increase ratio. Moreover, air consumption coefficient α increase from 0.7 to 0.9 was found out to decrease synthesis gas target components (carbon and hydrogen oxides) specific yield by nearly 2 times and synthesis gas target components required ratio was revealed to be seen in the water vapour specific consumption area (from 5 to 6 kg/kg of fuel).

  15. Modelling of the partial oxidation of {alpha}, {beta}-unsaturated aldehydes on Mo-V-oxides based catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Boehnke, H.; Petzoldt, J.C.; Stein, B.; Weimer, C.; Gaube, J.W. [Technische Univ. Darmstadt (Germany). Inst. fuer Chemische Technologie

    1998-12-31

    A kinetic model based on the Mars-van Krevelen mechanism that allows to describe the microkinetics of the heterogeneously catalysed partial oxidation of {alpha}, {beta}-unsaturated aldehydes is presented. This conversion is represented by a network, composed of the oxidation of the {alpha}, {beta}-unsaturated aldehyde towards the {alpha}, {beta}-unsaturated carboxylic acid and the consecutive oxidation of the acid as well as the parallel reaction of the aldehyde to products of deeper oxidation. The reaction steps of aldehyde respectively acid oxidation and catalyst reoxidation have been investigated separately in transient experiments. The combination of steady state and transient experiments has led to an improved understanding of the interaction of the catalyst with the aldehyde and the carboxylic acids as well as to a support of the kinetic model assumptions. (orig.)

  16. Application of the GRI 1.2 Methane Oxidation Model to Methane and Methanol Oxidation in Supercritical Water

    National Research Council Canada - National Science Library

    Rice, Steven

    1997-01-01

    The Gas Research Institute (GRI) has been leading an effort over the past few years to consolidate recent developments in the elementary reaction modeling of the oxidation of methane for combustion applications into a single...

  17. An experimental and modeling study of diethyl carbonate oxidation

    KAUST Repository

    Nakamura, Hisashi

    2015-04-01

    Diethyl carbonate (DEC) is an attractive biofuel that can be used to displace petroleum-derived diesel fuel, thereby reducing CO2 and particulate emissions from diesel engines. A better understanding of DEC combustion characteristics is needed to facilitate its use in internal combustion engines. Toward this goal, ignition delay times for DEC were measured at conditions relevant to internal combustion engines using a rapid compression machine (RCM) and a shock tube. The experimental conditions investigated covered a wide range of temperatures (660-1300K), a pressure of 30bar, and equivalence ratios of 0.5, 1.0 and 2.0 in air. To provide further understanding of the intermediates formed in DEC oxidation, species concentrations were measured in a jet-stirred reactor at 10atm over a temperature range of 500-1200K and at equivalence ratios of 0.5, 1.0 and 2.0. These experimental measurements were used to aid the development and validation of a chemical kinetic model for DEC.The experimental results for ignition in the RCM showed near negative temperature coefficient (NTC) behavior. Six-membered alkylperoxy radical (RO˙2) isomerizations are conventionally thought to initiate low-temperature branching reactions responsible for NTC behavior, but DEC has no such possible 6- and 7-membered ring isomerizations. However, its molecular structure allows for 5-, 8- and 9-membered ring RO˙2 isomerizations. To provide accurate rate constants for these ring structures, ab initio computations for RO˙2⇌Q˙OOH isomerization reactions were performed. These new RO˙2 isomerization rate constants have been implemented in a chemical kinetic model for DEC oxidation. The model simulations have been compared with ignition delay times measured in the RCM near the NTC region. Results of the simulation were also compared with experimental results for ignition in the high-temperature region and for species concentrations in the jet-stirred reactor. Chemical kinetic insights into the

  18. Modeling of Cd(II) sorption on mixed oxide

    International Nuclear Information System (INIS)

    Waseem, M.; Mustafa, S.; Naeem, A.; Shah, K.H.; Hussain, S.Y.; Safdar, M.

    2011-01-01

    Mixed oxide of iron and silicon (0.75 M Fe(OH)3:0.25 M SiO/sub 2/) was synthesized and characterized by various techniques like surface area analysis, point of zero charge (PZC), energy dispersive X-rays (EDX) spectroscopy, Thermogravimetric and differential thermal analysis (TG-DTA), Fourier transform infrared spectroscopy (FTIR) and X-rays diffraction (XRD) analysis. The uptake of Cd/sup 2+/ ions on mixed oxide increased with pH, temperature and metal ion concentration. Sorption data have been interpreted in terms of both Langmuir and Freundlich models. The Xm values at pH 7 are found to be almost twice as compared to pH 5. The values of both DH and DS were found to be positive indicating that the sorption process was endothermic and accompanied by the dehydration of Cd/sup 2+/. Further, the negative value of DG confirms the spontaneity of the reaction. The ion exchange mechanism was suggested to take place for each Cd/sup 2+/ ions at pH 5, whereas ion exchange was found coupled with non specific adsorption of metal cations at pH 7. (author)

  19. Modeling Degradation in Solid Oxide Electrolysis Cells - Volume II

    Energy Technology Data Exchange (ETDEWEB)

    Manohar Motwani

    2011-09-01

    Idaho National Laboratory has an ongoing project to generate hydrogen from steam using solid oxide electrolysis cells (SOECs). To accomplish this, technical and degradation issues associated with the SOECs will need to be addressed. This report covers various approaches being pursued to model degradation issues in SOECs. An electrochemical model for degradation of SOECs is presented. The model is based on concepts in local thermodynamic equilibrium in systems otherwise in global thermodynamic non-equilibrium. It is shown that electronic conduction through the electrolyte, however small, must be taken into account for determining local oxygen chemical potential,, within the electrolyte. The within the electrolyte may lie out of bounds in relation to values at the electrodes in the electrolyzer mode. Under certain conditions, high pressures can develop in the electrolyte just near the oxygen electrode/electrolyte interface, leading to oxygen electrode delamination. These predictions are in accordance with the reported literature on the subject. Development of high pressures may be avoided by introducing some electronic conduction in the electrolyte. By combining equilibrium thermodynamics, non-equilibrium (diffusion) modeling, and first-principles, atomic scale calculations were performed to understand the degradation mechanisms and provide practical recommendations on how to inhibit and/or completely mitigate them.

  20. Reactor modeling and process analysis for partial oxidation of natural gas

    NARCIS (Netherlands)

    Albrecht, B.A.

    2004-01-01

    This thesis analyses a novel process of partial oxidation of natural gas and develops a numerical tool for the partial oxidation reactor modeling. The proposed process generates syngas in an integrated plant of a partial oxidation reactor, a syngas turbine and an air separation unit. This is called

  1. Radiolytic oxidation of propane: computer modeling of the reaction scheme

    International Nuclear Information System (INIS)

    Gupta, A.K.; Hanrahan, R.J.

    1991-01-01

    The oxidation of gaseous propane under gamma radiolysis was studied at 100 torr pressure and 25 o C, at oxygen pressures from 1 to 15 torr. Major oxygen-containing products and their G-values with 10% added oxygen are as follows: acetone, 0.98; i-propyl alcohol, 0.86; propionaldehyde, 0.43; n-propyl alcohol, 0.11; acrolein, 0.14; and allyl alcohol, 0.038. The formation of major oxygen-containing products was explained on the basis that the alkyl radicals combine with molecular oxygen to give peroxyl radicals; the peroxyl radicals react with one another to give alkoxyl radicals, which in turn react with one another to form carbonyl compounds and alcohols. The reaction scheme for the formation of major products was examined using computer modeling based on a mechanism involving 28 reactions. Yields could be brought into agreement with the data within experimental error in nearly all cases. (author)

  2. A physiologically based kinetic model for bacterial sulfide oxidation

    NARCIS (Netherlands)

    Klok, J.B.M.; Graaff, de C.M.; Bosch, van den P.L.F.; Boelee, N.C.; Keesman, K.J.; Janssen, A.J.H.

    2013-01-01

    In the biotechnological process for hydrogen sulfide removal from gas streams, a variety of oxidation products can be formed. Under natron-alkaline conditions, sulfide is oxidized by haloalkaliphilic sulfide oxidizing bacteria via flavocytochrome c oxidoreductase. From previous studies, it was

  3. A mathematical model of aerobic methane oxidation coupled to denitrification.

    Science.gov (United States)

    Modin, Oskar

    2018-05-01

    Aerobic methanotrophic bacteria use methane as their only source of energy and carbon. They release organic compounds that can serve as electron donors for co-existing denitrifiers. This interaction between methanotrophs and denitrifiers is known to contribute to nitrogen losses in natural environments and has also been exploited by researchers for denitrification of nitrate-contaminated wastewater. The purpose of this study was to develop a mathematical model describing aerobic methane oxidation coupled to denitrification in suspended-growth reactors. The model considered the activities of three microbial groups: aerobic methanotrophs, facultative methylotrophs, and facultative heterotrophs. The model was tested against data from the scientific literature and used to explore the effects of the oxygen mass transfer coefficient, the solids retention time, and the fraction methane in the feed gas on nitrate removal. The fraction of methane in the feed gas was found to be critical for the nitrate removal rate. A value of about 15% in air was optimal. A lower methane fraction led to excess oxygen, which was detrimental for denitrification. A higher fraction led to oxygen-limitation, which restricted the growth rate of methanotrophs in the reactor.

  4. Ultrasound assisted synthesis of nanocrystalline zinc oxide: Experiments and modelling

    Energy Technology Data Exchange (ETDEWEB)

    Hosni, Mongia [Laboratoire des Sciences des Procédés et des Matériaux, LSPM-CNRS, Université Paris 13, 99 av. J.B. Clément, 93430 Villetaneuse (France); Farhat, Samir, E-mail: farhat@lspm.cnrs.fr [Laboratoire des Sciences des Procédés et des Matériaux, LSPM-CNRS, Université Paris 13, 99 av. J.B. Clément, 93430 Villetaneuse (France); Schoenstein, Frederic; Karmous, Farah; Jouini, Noureddine [Laboratoire des Sciences des Procédés et des Matériaux, LSPM-CNRS, Université Paris 13, 99 av. J.B. Clément, 93430 Villetaneuse (France); Viana, Bruno [LCMCP Chimie-Paristech, UPMC, Collège de France, 11 Rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France); Mgaidi, Arbi [Laboratoire de chimie minérale industrielle université Tunis el Manar (Tunisia)

    2014-12-05

    Highlights: • ZnO nanospheres and nanowires were grown using ultrasound and thermal activation techniques. • The growth uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). • A thermochemical model was developed based on thermodynamic equilibrium calculations. • We estimate species distribution in the bubble in temperature range from 5000 K to ambient. • We propose a new mechanism for ZnO growth assisted by ultrasound irradiation. - Abstract: A fast and green approach is proposed for the preparation of nanocrystalline zinc oxide (ZnO) via ultrasonic (US) irradiation in polyol medium. The process uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). The protocol is compared to thermal activation under the same chemical environment. The activation method is found to be playing a critical role in the selective synthesis of morphologically distinct nanostructures. As compared to thermally activated conventional polyol process, (US) permits to considerably reduce reaction time as well as size of particles. In addition, the shape of these nanoparticles was changed from long nanowires to small nanospheres, indicating different reaction mechanisms. To explain this difference, a thermochemical model was developed based on thermodynamic equilibrium calculations. The model estimate species distribution in the bubble in temperature range from 5000 K to ambient simulating quenching process during bubble formation and collapse. Our results indicate the presence of high density of zinc atoms that could be responsible of a high density of nucleation as compared to thermal activation.

  5. Ultrasound assisted synthesis of nanocrystalline zinc oxide: Experiments and modelling

    International Nuclear Information System (INIS)

    Hosni, Mongia; Farhat, Samir; Schoenstein, Frederic; Karmous, Farah; Jouini, Noureddine; Viana, Bruno; Mgaidi, Arbi

    2014-01-01

    Highlights: • ZnO nanospheres and nanowires were grown using ultrasound and thermal activation techniques. • The growth uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). • A thermochemical model was developed based on thermodynamic equilibrium calculations. • We estimate species distribution in the bubble in temperature range from 5000 K to ambient. • We propose a new mechanism for ZnO growth assisted by ultrasound irradiation. - Abstract: A fast and green approach is proposed for the preparation of nanocrystalline zinc oxide (ZnO) via ultrasonic (US) irradiation in polyol medium. The process uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). The protocol is compared to thermal activation under the same chemical environment. The activation method is found to be playing a critical role in the selective synthesis of morphologically distinct nanostructures. As compared to thermally activated conventional polyol process, (US) permits to considerably reduce reaction time as well as size of particles. In addition, the shape of these nanoparticles was changed from long nanowires to small nanospheres, indicating different reaction mechanisms. To explain this difference, a thermochemical model was developed based on thermodynamic equilibrium calculations. The model estimate species distribution in the bubble in temperature range from 5000 K to ambient simulating quenching process during bubble formation and collapse. Our results indicate the presence of high density of zinc atoms that could be responsible of a high density of nucleation as compared to thermal activation

  6. A comprehensive experimental and modeling study of isobutene oxidation

    KAUST Repository

    Zhou, Chong-Wen

    2016-03-17

    Isobutene is an important intermediate in the pyrolysis and oxidation of higher-order branched alkanes, and it is also a component of commercial gasolines. To better understand its combustion characteristics, a series of ignition delay time (IDT) and laminar flame speed (LFS) measurements have been performed. In addition, flow reactor speciation data recorded for the pyrolysis and oxidation of isobutene is also reported. Predictions of an updated kinetic model described herein are compared with each of these data sets, as well as with existing jet-stirred reactor (JSR) species measurements. IDTs of isobutene oxidation were measured in four different shock tubes and in two rapid compression machines (RCMs) under conditions of relevance to practical combustors. The combination of shock tube and RCM data greatly expands the range of available validation data for isobutene oxidation models to pressures of 50 atm and temperatures in the range 666–1715 K. Isobutene flame speeds were measured experimentally at 1 atm and at unburned gas temperatures of 298–398 K over a wide range of equivalence ratios. For the flame speed results, there was good agreement between different facilities and the current model in the fuel-rich region. Ab initio chemical kinetics calculations were carried out to calculate rate constants for important reactions such as H-atom abstraction by hydroxyl and hydroperoxyl radicals and the decomposition of 2-methylallyl radicals. A comprehensive chemical kinetic mechanism has been developed to describe the combustion of isobutene and is validated by comparison to the presently considered experimental measurements. Important reactions, highlighted via flux and sensitivity analyses, include: (a) hydrogen atom abstraction from isobutene by hydroxyl and hydroperoxyl radicals, and molecular oxygen; (b) radical–radical recombination reactions, including 2-methylallyl radical self-recombination, the recombination of 2-methylallyl radicals with

  7. Oxidation Resistant Graphite Studies

    Energy Technology Data Exchange (ETDEWEB)

    W. Windes; R. Smith

    2014-07-01

    The Very High Temperature Reactor (VHTR) Graphite Research and Development Program is investigating doped nuclear graphite grades exhibiting oxidation resistance. During a oxygen ingress accident the oxidation rates of the high temperature graphite core region would be extremely high resulting in significant structural damage to the core. Reducing the oxidation rate of the graphite core material would reduce the structural effects and keep the core integrity intact during any air-ingress accident. Oxidation testing of graphite doped with oxidation resistant material is being conducted to determine the extent of oxidation rate reduction. Nuclear grade graphite doped with varying levels of Boron-Carbide (B4C) was oxidized in air at nominal 740°C at 10/90% (air/He) and 100% air. The oxidation rates of the boronated and unboronated graphite grade were compared. With increasing boron-carbide content (up to 6 vol%) the oxidation rate was observed to have a 20 fold reduction from unboronated graphite. Visual inspection and uniformity of oxidation across the surface of the specimens were conducted. Future work to determine the remaining mechanical strength as well as graphite grades with SiC doped material are discussed.

  8. Phase-field modeling of corrosion kinetics under dual-oxidants

    Science.gov (United States)

    Wen, You-Hai; Chen, Long-Qing; Hawk, Jeffrey A.

    2012-04-01

    A phase-field model is proposed to simulate corrosion kinetics under a dual-oxidant atmosphere. It will be demonstrated that the model can be applied to simulate corrosion kinetics under oxidation, sulfidation and simultaneous oxidation/sulfidation processes. Phase-dependent diffusivities are incorporated in a natural manner and allow more realistic modeling as the diffusivities usually differ by many orders of magnitude in different phases. Simple free energy models are then used for testing the model while calibrated free energy models can be implemented for quantitative modeling.

  9. Mathematical modeling of oxygen transport in solid oxide fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Svensson, Ann Mari

    1997-12-31

    This thesis develops mathematical models to describe the electrochemical performance of a solid oxide fuel cell cathode based on electrochemical kinetics and mass transfer. The individual effects of various coupled processes are investigated. A one-dimensional model is developed based on porous electrode theory. Two different mechanisms are investigated for the charge transfer reaction. One of these assumes that intermediately adsorbed oxygen atoms are reduced at the electrode/electrolyte interface, similar to the models proposed for metal electrodes. Simulated polarization curves exhibit limited currents due to depletion of oxygen adsorbates at high cathodic overvoltages. An empirical correlation is confirmed to exist between the limiting current an the oxygen partial pressure, however, a similar correlation often assumed to exist between the measured polarization resistance and the oxygen partial pressure could not be justified. For the other model, oxygen vacancies are assumed to be exchanged directly at the electrode/electrolyte interface. The electrochemical behaviour is improved by reducing the oxygen partial pressure, due to increased vacancy concentration of the electrode material. Simulated polarization curves exhibit Tafel-like slopes in the cathodic direction, which are due to polarization concentration, and not activation polarization in the conventional sense. Anodic limiting currents are predicted due to lack of available free sites for vacancy exchange at the cathode side. The thesis also presents a theoretical treatment of current and potential distributions in simple two-dimensional cell geometries, and a two-dimensional model for a porous electrode-electrolyte system for investigation of the effect of interfacial diffusion of adsorbates along the electrode/electrolyte interface. 172 refs., 60 figs., 11 tabs.

  10. Transgenic Mouse Model for Reducing Oxidative Damage in Bone

    Science.gov (United States)

    Schreurs, A.-S.; Torres, S.; Truong, T.; Kumar, A.; Alwood, J. S.; Limoli, C. L.; Globus, R. K.

    2014-01-01

    Exposure to musculoskeletal disuse and radiation result in bone loss; we hypothesized that these catabolic treatments cause excess reactive oxygen species (ROS), and thereby alter the tight balance between bone resorption by osteoclasts and bone formation by osteoblasts, culminating in bone loss. To test this, we used transgenic mice which over-express the human gene for catalase, targeted to mitochondria (MCAT). Catalase is an anti-oxidant that converts the ROS hydrogen peroxide into water and oxygen. MCAT mice were shown previously to display reduced mitochondrial oxidative stress and radiosensitivity of the CNS compared to wild type controls (WT). As expected, MCAT mice expressed the transgene in skeletal tissue, and in marrow-derived osteoblasts and osteoclast precursors cultured ex vivo, and also showed greater catalase activity compared to wildtype (WT) mice (3-6 fold). Colony expansion in marrow cells cultured under osteoblastogenic conditions was 2-fold greater in the MCAT mice compared to WT mice, while the extent of mineralization was unaffected. MCAT mice had slightly longer tibiae than WT mice (2%, P less than 0.01), although cortical bone area was slightly lower in MCAT mice than WT mice (10%, p=0.09). To challenge the skeletal system, mice were treated by exposure to combined disuse (2 wk Hindlimb Unloading) and total body irradiation Cs(137) (2 Gy, 0.8 Gy/min), then bone parameters were analyzed by 2-factor ANOVA to detect possible interaction effects. Treatment caused a 2-fold increase (p=0.015) in malondialdehyde levels of bone tissue (ELISA) in WT mice, but had no effect in MCAT mice. These findings indicate that the transgene conferred protection from oxidative damage caused by treatment. Unexpected differences between WT and MCAT mice emerged in skeletal responses to treatment.. In WT mice, treatment did not alter osteoblastogenesis, cortical bone area, moment of inertia, or bone perimeter, whereas in MCAT mice, treatment increased these

  11. Modelling nitrous oxide emissions from grazed grassland systems

    International Nuclear Information System (INIS)

    Wang Junye; Cardenas, Laura M.; Misselbrook, Tom H.; Cuttle, Steve; Thorman, Rachel E.; Li Changsheng

    2012-01-01

    Grazed grassland systems are an important component of the global carbon cycle and also influence global climate change through their emissions of nitrous oxide and methane. However, there are huge uncertainties and challenges in the development and parameterisation of process-based models for grazed grassland systems because of the wide diversity of vegetation and impacts of grazing animals. A process-based biogeochemistry model, DeNitrification-DeComposition (DNDC), has been modified to describe N 2 O emissions for the UK from regional conditions. This paper reports a new development of UK-DNDC in which the animal grazing practices were modified to track their contributions to the soil nitrogen (N) biogeochemistry. The new version of UK-DNDC was tested against datasets of N 2 O fluxes measured at three contrasting field sites. The results showed that the responses of the model to changes in grazing parameters were generally in agreement with observations, showing that N 2 O emissions increased as the grazing intensity increased. - Highlights: ► Parameterisation of grazing system using grazing intensity. ► Modification of UK D NDC for the UK soil and weather conditions. ► Validation of the UK D NDC against measured data of N 2 O emissions in three UK sites. ► Estimating influence of animal grazing practises on N 2 O emissions. - Grazing system was parameterised using grazing intensity and UK-DNDC model was modified and validated against measured data of N 2 O emissions in three UK sites.

  12. Physical chemistry and modelling of the sintering of actinide oxides

    International Nuclear Information System (INIS)

    Lechelle, Jacques

    2013-01-01

    This report gives a synthesis of the work I have carried out or to which I have numerically contributed to from 1996 up to 2012 in the Department of Plutonium Uranium and minor Actinides in Cadarache CEA Center. Their main goal is the study and the modeling of the sintering process of nuclear fuels which is the unifying thread of this document. Both in order to take into account the physical and chemical features of the actinide bearing oxide material and in order to combine the different transport phenomena leading to sintering, a sub-granular scale model is under development. Extension to a varying chemical composition as well as exchanges with the gaseous phase are foreseen. A simulation on a larger scale (pellet scale) is ongoing in the framework of a PhD thesis. Validation means have been tested with (U,Pu)O 2 material on the scale of the pellet (Small Angle Neutron Diffusion), on the scale of powder granules (X-Ray High Resolution Micro-Tomography) and with CeO 2 at the 'Institut de Chimie Separative' in Marcoule on a single crystal scale (Environmental Scanning Electron Microscope). The required microstructure homogeneity for nuclear fuels has led to a campaign of experimental studies about the role of Cr 2 O 3 as a sintering aid. Whole of these studies improve our understanding of fuel sintering and hence leads to an improved mastering of this process. (author) [fr

  13. Effects of Photobiomodulation Therapy on Oxidative Stress in Muscle Injury Animal Models: A Systematic Review

    OpenAIRE

    dos Santos, Solange Almeida; Serra, Andrey Jorge; Stancker, Tatiane Garcia; Simões, Maíra Cecília Brandão; dos Santos Vieira, Marcia Ataíze; Leal-Junior, Ernesto Cesar; Prokic, Marko; Vasconsuelo, Andrea; Santos, Simone Silva; de Carvalho, Paulo de Tarso Camillo

    2017-01-01

    This systematic review was performed to identify the role of photobiomodulation therapy on experimental muscle injury models linked to induce oxidative stress. EMBASE, PubMed, and CINAHL were searched for studies published from January 2006 to January 2016 in the areas of laser and oxidative stress. Any animal model using photobiomodulation therapy to modulate oxidative stress was included in analysis. Eight studies were selected from 68 original articles targeted on laser irradiation and oxi...

  14. Effects of tempol and redox-cycling nitroxides in models of oxidative stress

    OpenAIRE

    Wilcox, Christopher S.

    2010-01-01

    Tempol is a redox cycling nitroxide that promotes the metabolism of many reactive oxygen species (ROS) and improves nitric oxide bioavailability. It has been studied extensively in animal models of oxidative stress. Tempol has been shown to preserve mitochondria against oxidative damage and improve tissue oxygenation. Tempol improved insulin responsiveness in models of diabetes mellitus and improved the dyslipidemia, reduced the weight gain and prevented diastolic dysfunction and heart failur...

  15. Novel Magnetic Zinc Oxide Nanotubes for Phenol Adsorption: Mechanism Modeling

    Directory of Open Access Journals (Sweden)

    Marwa F. Elkady

    2017-11-01

    Full Text Available Considering the great impact of a material’s surface area on adsorption processes, hollow nanotube magnetic zinc oxide with a favorable surface area of 78.39 m2/g was fabricated with the assistance of microwave technology in the presence of poly vinyl alcohol (PVA as a stabilizing agent followed by sonic precipitation of magnetite nano-particles. Scanning electron microscopy (SEM and transmission electron microscopy (TEM micrographs identified the nanotubes’ morphology in the synthesized material with an average aspect ratio of 3. X-ray diffraction (XRD analysis verified the combination of magnetite material with the hexagonal wurtzite structure of ZnO in the prepared material. The immobilization of magnetite nanoparticles on to ZnO was confirmed using vibrating sample magnetometry (VSM. The sorption affinity of the synthesized magnetic ZnO nanotube for phenolic compounds from aqueous solutions was examined as a function of various processing factors. The degree of acidity of the phenolic solution has great influence on the phenol sorption process on to magnetic ZnO. The calculated value of ΔH0 designated the endothermic nature of the phenol uptake process on to the magnetic ZnO nanotubes. Mathematical modeling indicated a combination of physical and chemical adsorption mechanisms of phenolic compounds on to the fabricated magnetic ZnO nanotubes. The kinetic process correlated better with the second-order rate model compared to the first-order rate model. This result indicates the predominance of the chemical adsorption process of phenol on to magnetic ZnO nanotubes.

  16. Stoichiometric modeling of oxidation of reduced inorganic sulfur compounds (Riscs) in Acidithiobacillus thiooxidans.

    Science.gov (United States)

    Bobadilla Fazzini, Roberto A; Cortés, Maria Paz; Padilla, Leandro; Maturana, Daniel; Budinich, Marko; Maass, Alejandro; Parada, Pilar

    2013-08-01

    The prokaryotic oxidation of reduced inorganic sulfur compounds (RISCs) is a topic of utmost importance from a biogeochemical and industrial perspective. Despite sulfur oxidizing bacterial activity is largely known, no quantitative approaches to biological RISCs oxidation have been made, gathering all the complex abiotic and enzymatic stoichiometry involved. Even though in the case of neutrophilic bacteria such as Paracoccus and Beggiatoa species the RISCs oxidation systems are well described, there is a lack of knowledge for acidophilic microorganisms. Here, we present the first experimentally validated stoichiometric model able to assess RISCs oxidation quantitatively in Acidithiobacillus thiooxidans (strain DSM 17318), the archetype of the sulfur oxidizing acidophilic chemolithoautotrophs. This model was built based on literature and genomic analysis, considering a widespread mix of formerly proposed RISCs oxidation models combined and evaluated experimentally. Thiosulfate partial oxidation by the Sox system (SoxABXYZ) was placed as central step of sulfur oxidation model, along with abiotic reactions. This model was coupled with a detailed stoichiometry of biomass production, providing accurate bacterial growth predictions. In silico deletion/inactivation highlights the role of sulfur dioxygenase as the main catalyzer and a moderate function of tetrathionate hydrolase in elemental sulfur catabolism, demonstrating that this model constitutes an advanced instrument for the optimization of At. thiooxidans biomass production with potential use in biohydrometallurgical and environmental applications. Copyright © 2013 Wiley Periodicals, Inc.

  17. Internal oxidation and probabilistic fracture model of irradiation assisted stress corrosion cracking in stainless steels

    Science.gov (United States)

    Konstantinović, M. J.

    2017-11-01

    A probabilistic fracture model is applied to irradiation assisted stress corrosion cracking effect, assuming that the oxidized part of stainless steel sample plays an essential role in the crack initiation, propagation and the sample failure. The Weibull statistical distribution of time-to-failures, estimated through the correlation with the statistical distribution of oxide strengths, including both the surface oxide layer and oxidized grain boundaries, fully describe the experimental scatter obtained in the constant load time-to-failure tests. Large failure uncertainties in these type of tests originate from an intrinsic stochastic behavior of the oxide cracking due to subcritical crack propagation process.

  18. Localized Carbon Deposition in Solid Oxide Electrolysis Cells Studied By Multiphysics Modeling

    DEFF Research Database (Denmark)

    Navasa, Maria; Graves, Christopher R.; Frandsen, Henrik Lund

    2016-01-01

    Modeling for optimizing performance has attracted substantial research efforts in the last twenty years with special focus on solid oxide fuel cells (SOFCs). However, limited amount of the modeling work has been focused on the solid oxide electrolysis cell (SOEC) operation mode and even less...

  19. Thermodynamic and kinetic modeling of oxide precipitation in nanostructured ferritic alloys

    International Nuclear Information System (INIS)

    Barnard, L.; Cunningham, N.; Odette, G.R.; Szlufarska, I.; Morgan, D.

    2015-01-01

    The mechanical properties and radiation tolerance of nanostructured ferritic alloys rely on a dense population of nanometer-scale Y–Ti oxides. The stability of these nano-oxides during extended service is critical in high temperature applications. Here, a model framework is developed for the thermodynamics and kinetics of Y–Ti oxide nucleation, growth and coarsening. The model, which is based upon available thermodynamic and kinetic data as well as key density functional theory calculations, shows that nano-oxide nucleation and growth are highly driven and that pipe diffusion is the dominant mode of their coarsening, in agreement with previous analyses of experimental high temperature data. The model predicts that the nano-oxides are thermally stable for 80 or more years below 1175 K. This analysis also provides insights into the effect of O and Ti on nano-oxide sizes, and on optimization of alloy microstructure

  20. Impact of oxide thickness on gate capacitance – Modelling and ...

    Indian Academy of Sciences (India)

    of oxide thickness. The obtained threshold voltage is characteristic with the variation of oxide thickness and is in good agreement with the experimental results obtained by Bera et al [15]. Then, eq. (17) is plotted in MATLAB by using the necessary parameter values for. AlInN/GaN and AlGaN/GaN MOSHEMT to graphically ...

  1. Ignition in an Atomistic Model of Hydrogen Oxidation.

    Science.gov (United States)

    Alaghemandi, Mohammad; Newcomb, Lucas B; Green, Jason R

    2017-03-02

    Hydrogen is a potential substitute for fossil fuels that would reduce the combustive emission of carbon dioxide. However, the low ignition energy needed to initiate oxidation imposes constraints on the efficiency and safety of hydrogen-based technologies. Microscopic details of the combustion processes, ephemeral transient species, and complex reaction networks are necessary to control and optimize the use of hydrogen as a commercial fuel. Here, we report estimates of the ignition time of hydrogen-oxygen mixtures over a wide range of equivalence ratios from extensive reactive molecular dynamics simulations. These data show that the shortest ignition time corresponds to a fuel-lean mixture with an equivalence ratio of 0.5, where the number of hydrogen and oxygen molecules in the initial mixture are identical, in good agreement with a recent chemical kinetic model. We find two signatures in the simulation data precede ignition at pressures above 200 MPa. First, there is a peak in hydrogen peroxide that signals ignition is imminent in about 100 ps. Second, we find a strong anticorrelation between the ignition time and the rate of energy dissipation, suggesting the role of thermal feedback in stimulating ignition.

  2. Radiolytic oxidation of propane: Computer modeling of the reaction scheme

    Science.gov (United States)

    Gupta, Avinash K.; Hanrahan, Robert J.

    The oxidation of gaseous propane under gamma radiolysis was studied at 100 torr pressure and 25°C, at oxygen pressures from 1 to 15 torr. Major oxygen-containing products and their G-values with 10% added oxygen are as follows: acetone, 0.98; i-propyl alcohol, 0.86; propionaldehyde, 0.43; n-propyl alcohol, 0.11; acrolein, 0.14; and allyl alcohol, 0.038. Minor products include i-butyl alcohol, t-amyl alcohol, n-butyl alcohol, n-amyl alcohol, and i-amyl alcohol. Small yields of i-hexyl alcohol and n-hexyl alcohol were also observed. There was no apparent difference in the G-values at pressures of 50, 100 and 150 torr. When the oxygen concentration was decreased below 5%, the yields of acetone, i-propyl alcohol, and n-propyl alcohol increased, the propionaldehyde yield decreased, and the yields of other products remained constant. The formation of major oxygen-containing products was explained on the basis that the alkyl radicals combine with molecular oxygen to give peroxyl radicals; the peroxyl radicals react with one another to give alkoxyl radicals, which in turn react with one another to form carbonyl compounds and alcohols. The reaction scheme for the formation of major products was examined using computer modeling based on a mechanism involving 28 reactions. Yields could be brought into agreement with the data within experimental error in nearly all cases.

  3. Copper Oxide Nanoparticles for Advanced Refrigerant Thermophysical Properties: Mathematical Modeling

    Directory of Open Access Journals (Sweden)

    S. A. Fadhilah

    2014-01-01

    Full Text Available In modern days, refrigeration systems are important for industrial and domestic applications. The systems consume more electricity as compared to other appliances. The refrigeration systems have been investigated thoroughly in many ways to reduce the energy consumption. Hence, nanorefrigerant which is one kind of nanofluids has been introduced as a superior properties refrigerant that increased the heat transfer rate in the refrigeration system. Many types of materials could be used as the nanoparticles to be suspended into the conventional refrigerants. In this study, the effect of the suspended copper oxide (CuO nanoparticles into the 1,1,1,2-tetrafluoroethane, R-134a is investigated by using mathematical modeling. The investigation includes the thermal conductivity, dynamic viscosity, and heat transfer rate of the nanorefrigerant in a tube of evaporator. The results show enhanced thermophysical properties of nanorefrigerant compared to the conventional refrigerant. These advanced thermophysical properties increased the heat transfer rate in the tube. The nanorefrigerant could be a potential working fluid to be used in the refrigeration system to increase the heat transfer characteristics and save the energy usage.

  4. Towards a Predictive Thermodynamic Model of Oxidation States of Uranium Incorporated in Fe (hydr) oxides

    Energy Technology Data Exchange (ETDEWEB)

    Bagus, Paul S. [Univ. of North Texas, Denton, TX (United States)

    2013-01-01

    -Level Excited States: Consequences For X-Ray Absorption Spectroscopy”, J. Elec. Spectros. and Related Phenom., 200, 174 (2015) describes our first application of these methods. As well as applications to problems and materials of direct interest for our PNNL colleagues, we have pursued applications of fundamental theoretical significance for the analysis and interpretation of XPS and XAS spectra. These studies are important for the development of the fields of core-level spectroscopies as well as to advance our capabilities for applications of interest to our PNNL colleagues. An excellent example is our study of the surface core-level shifts, SCLS, for the surface and bulk atoms of an oxide that provides a new approach to understanding how the surface electronic of oxides differs from that in the bulk of the material. This work has the potential to lead to a new key to understanding the reactivity of oxide surfaces. Our theoretical studies use cluster models with finite numbers of atoms to describe the properties of condensed phases and crystals. This approach has allowed us to focus on the local atomistic, chemical interactions. For these clusters, we obtain orbitals and spinors through the solution of the Hartree-Fock, HF, and the fully relativistic Dirac HF equations. These orbitals are used to form configuration mixing wavefunctions which treat the many-body effects responsible for the open shell angular momentum coupling and for the satellites of the core-level spectra. Our efforts have been in two complementary directions. As well as the applications described above, we have placed major emphasis on the enhancement and extension of our theoretical and computational capabilities so that we can treat complex systems with a greater range of many-body effects. Noteworthy accomplishments in terms of method development and enhancement have included: (1) An improvement in our treatment of the large matrices that must be handled when many-body effects are treated. (2

  5. Ab Initio Thermodynamic Modeling of Electrified Metal-Oxide Interfaces

    DEFF Research Database (Denmark)

    Zeng, Zhenhua; Hansen, Martin Hangaard; Greeley, Jeff

    2015-01-01

    Solid oxide fuel cells are attractive devices in a sustainable energy context because of their fuel flexibility and potentially highly efficient conversion of chemical to electrical energy. The performance of the device is to a large extent determined by the atomic structure of the electrode...... the structural information can be used as a starting point for accurate calculations of the kinetics of fuel oxidation reactions, in particular the hydrogen oxidation reaction. More generally, we anticipate that the scheme will be a valuable theoretical tool to describe solid-solid interfaces. [Figure]...

  6. Standard specification for Nuclear-Grade aluminum oxide powder

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2011-01-01

    1.1 This specification provides the chemical and physical requirements for nuclear-grade aluminum oxide powder intended for fabrication into shapes for nuclear applications. Two specific uses for which this powder is intended are Al2O3 pellets and Al2O 3 − B4C composite pellets for use as thermal insulator or burnable neutron absorbers, respectively. 1.2 The material described herein shall be particulate in nature.

  7. Cladding oxidation model development based on diffusion equations and a simulation of the monoclinic-tetragonal phase transformation of zirconia during transient oxidation

    Science.gov (United States)

    He, Xiaoqiang; Yu, Hongxing; Jiang, Guangming; Dang, Gaojian; Wu, Dan; Zhang, Yu

    2014-08-01

    Zircaloy cladding oxidation is mostly represented by parabolic rate correlation. But the correlation approach is not suitable for long-term isothermal oxidation [4] or oxidation occurs under steam starvation conditions [5] and cannot obtain the detailed oxygen distribution which impacts the detailed mechanical behavior. To obtain the detailed oxygen distribution, a multi-phase diffusion problem with moving boundaries was introduced to simulate the cladding oxidation [9,10]. However, the hysteresis phenomenon related to the coexistence of monoclinic-tetragonal phases of zirconia which are very important to model the cladding oxidation during a LOCA, is not analyzed. In this study, a cladding oxidation model based on diffusion equations in the temperature range from 923 K to 2098 K which contains β-Zr, α-Zr, monoclinic-ZrO2, tetragonal-ZrO2, and cubic-ZrO2 is developed and the detailed oxygen distribution in the cladding could be obtained. It showed that the simulations of short-term and long-term isothermal oxidation, transient oxidation, and oxidation under steam starvation conditions were reasonable through comparing with the experimental data. We found that our model can give a reasonable simulation of the hysteresis phenomenon of monoclinic-tetragonal phase transformation during transient oxidation as well as a much better simulation of the hypothetical LOCA transient oxidation experiments [11] in ORNL than that by the code based on the parabolic rate correlation. This indicates that the developed model can accurately simulate the cladding oxidation during a LOCA transient.

  8. Modelling nitrous oxide emissions from cropland at the regional scale

    Directory of Open Access Journals (Sweden)

    Gabrielle Benoît

    2006-11-01

    Full Text Available Arable soils are a large source of nitrous oxide (N2O emissions, making up half of the biogenic emissions worldwide. Estimating their source strength requires methods capable of capturing the spatial and temporal variability of N2O emissions, along with the effects of crop management. Here, we applied a process-based model, CERES, with geo-referenced input data on soils, weather, and land use to map N2O emissions from wheat-cropped soils in three agriculturally intensive regions in France. Emissions were mostly controlled by soil type and local climate conditions, and only to a minor extent by the doses of fertilizer nitrogen applied. As a result, the direct emission factors calculated at the regional level were much smaller (ranging from 0.0007 to 0.0033 kg N2O-N kg–1 N than the value of 0.0125 kg N2O-N kg–1 N currently recommended in the IPCC Tier 1 methodology. Regional emissions were far more sensitive to the soil microbiological parameter s governing denitrification and its fraction evolved as N2O, soil bulk density, and soil initial inorganic N content. Mitigation measures should therefore target a reduction in the amount of soil inorganic N upon sowing of winter crops, and a decrease of the soil N2O production potential itself. From a general perspective, taking into account the spatial variability of soils and climate thereby appears necessary to improve the accuracy of national inventories, and to tailor mitigation strategies to regional characteristics. The methodology and results presented here may easily be transferred to winter oilseed rape, whose has growing cycle and fertilser requirements are similar.

  9. Behaviour of defective CANDU fuel: fuel oxidation kinetic and thermodynamic modelling

    International Nuclear Information System (INIS)

    Higgs, J.

    2005-01-01

    The thermal performance of operating CANDU fuel under defect conditions is affected by the ingress of heavy water into the fuel element. A mechanistic model has been developed to predict the extent of fuel oxidation in defective fuel and its affect on fuel thermal performance. A thermodynamic treatment of such oxidized fuel has been performed as a basis for the boundary conditions in the kinetic model. Both the kinetic and thermodynamic models have been benchmarked against recent experimental work. (author)

  10. The role of lager beer yeast in oxidative stability of model beer

    DEFF Research Database (Denmark)

    Berner, Torben Sune; Arneborg, Nils

    2012-01-01

    AIMS: In this study, we investigated the relationship between the ability of lager brewing yeast strains to tolerate oxidative stress and their ability to produce oxidative stable model beer. METHODS AND RESULTS: Screening of 21 lager brewing yeast strains against diamide and paraquat showed...

  11. Experimental kinetic study and modeling of calcium oxide carbonation

    International Nuclear Information System (INIS)

    Rouchon, L.

    2012-01-01

    Anthropogenic carbon dioxide (CO 2 ) emissions, major contributors to the greenhouse effect, are considered as the main cause of global warming. So, decrease of CO 2 emitted by large industrial combustion sources or power plants, is an important scientific goal. One of the approaches is based on CO 2 separation and capture from flue gas, followed by sequestration in a wide range of geological formations. In this aim, CO 2 is captured by sorbents like calcium oxide (CaO) in multi-cycle process of carbonation/de-carbonation. However, it was shown that the most important limitations of such process are related to the reversibility of reaction. CaO rapidly loses activity towards CO 2 , so the maximum extent of carbonation decreases as long as the number of cycles increases. In order to well understand the processes and parameters influencing the capture capacity of CaO-based sorbents, it appears important to get details on the kinetic law governing the reaction, which have not been really studied up to now. To investigate this reaction, CaO carbonation kinetics was followed by means of thermogravimetric analysis (TGA) on divided materials. Special care was given to the validation of the usual kinetic assumptions such as steady state and rate-determining step assumptions. The aim was to obtain a model describing the reaction in order to explain the influence of intensive variables such as carbonation temperature and CO 2 partial pressure. TGA curves obtained under isothermal and isobaric conditions showed an induction period linked to the nucleation process and a strong slowing down of the reaction rate once a given fractional conversion was reached. Both phenomena were observed to depend on carbonation temperature and CO 2 partial pressure. To explain these results, the evolution of texture and microstructure of the solid during the reaction was regarded as essential. Reaction at the grain scale induces a volume increase from CaO to CaCO 3 which causes a change in the

  12. Mesozeaxanthin Protects Retina from Oxidative Stress in a Rat Model.

    Science.gov (United States)

    Orhan, Cemal; Akdemir, Fatih; Tuzcu, Mehmet; Sahin, Nurhan; Yilmaz, Ismet; Deshpande, Jayant; Juturu, Vijaya; Sahin, Kazim

    2016-11-01

    Mesozeaxanthin (MZ) is able to protect against chronic and cumulative eye damage and neutralize free radicals produced by oxidative stress. The objective of the present study was to evaluate the protective potential of MZ against retinal oxidative damage and growth and transcription factors of the retina in rats fed with high-fat diet (HFD). Twenty-eight Sprague Dawley rats were randomly divided into the following 4 groups: (1) Control, (2) MZ (100 mg/kg bw/d), (3) HFD (42% of calories as fat), and (4) HFD+MZ (100 mg/kg bw/d) group rats were administered daily as supplement for 12 weeks. Consumption of HFD was associated with hyperglycemia and oxidative stress as reflected by increased serum MDA concentration (P retina of rats fed with HFD had increased levels of vascular endothelial growth factor (VEGF), inducible nitric oxide (iNOS), intercellular adhesion molecule-1 (ICAM-1), and nuclear factor-kappa B (NF-κB) levels and decreased nuclear factor erythroid 2-related factor 2 (Nrf2) and heme-oxygenase 1(HO-1) levels compared to the healthy rat retina (P retina of rats fed (P retina and the ability to modulate oxidative stress of retina in rats fed an HFD by suppressing retinal lipid peroxidation and regulating growth and transcription factors.

  13. In vitro model suggests oxidative stress involved in keratoconus disease

    Science.gov (United States)

    Karamichos, D.; Hutcheon, A. E. K.; Rich, C. B.; Trinkaus-Randall, V.; Asara, J. M.; Zieske, J. D.

    2014-04-01

    Keratoconus (KC) affects 1:2000 people and is a disorder where cornea thins and assumes a conical shape. Advanced KC requires surgery to maintain vision. The role of oxidative stress in KC remains unclear. We aimed to identify oxidative stress levels between human corneal keratocytes (HCKs), fibroblasts (HCFs) and keratoconus cells (HKCs). Cells were cultured in 2D and 3D systems. Vitamin C (VitC) and TGF-β3 (T3) were used for 4 weeks to stimulate self-assembled extracellular matrix (ECM). No T3 used as controls. Samples were analyzed using qRT-PCR and metabolomics. qRT-PCR data showed low levels of collagen I and V, as well as keratocan for HKCs, indicating differentiation to a myofibroblast phenotype. Collagen type III, a marker for fibrosis, was up regulated in HKCs. We robustly detected more than 150 metabolites of the targeted 250 by LC-MS/MS per condition and among those metabolites several were related to oxidative stress. Lactate levels, lactate/malate and lactate/pyruvate ratios were elevated in HKCs, while arginine and glutathione/oxidized glutathione ratio were reduced. Similar patterns found in both 2D and 3D. Our data shows that fibroblasts exhibit enhanced oxidative stress compared to keratocytes. Furthermore the HKC cells exhibit the greatest level suggesting they may have a myofibroblast phenotype.

  14. Models for the Configuration and Integrity of Partially Oxidized Fuel Rod Cladding at High Temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Siefken, L.J.

    1999-01-01

    Models were designed to resolve deficiencies in the SCDAP/RELAP5/MOD3.2 calculations of the configuration and integrity of hot, partially oxidized cladding. These models are expected to improve the calculations of several important aspects of fuel rod behavior. First, an improved mapping was established from a compilation of PIE results from severe fuel damage tests of the configuration of melted metallic cladding that is retained by an oxide layer. The improved mapping accounts for the relocation of melted cladding in the circumferential direction. Then, rules based on PIE results were established for calculating the effect of cladding that has relocated from above on the oxidation and integrity of the lower intact cladding upon which it solidifies. Next, three different methods were identified for calculating the extent of dissolution of the oxidic part of the cladding due to its contact with the metallic part. The extent of dissolution effects the stress and thus the integrity of the oxidic part of the cladding. Then, an empirical equation was presented for calculating the stress in the oxidic part of the cladding and evaluating its integrity based on this calculated stress. This empirical equation replaces the current criterion for loss of integrity which is based on temperature and extent of oxidation. Finally, a new rule based on theoretical and experimental results was established for identifying the regions of a fuel rod with oxidation of both the inside and outside surfaces of the cladding. The implementation of these models is expected to eliminate the tendency of the SCDAP/RELAP5 code to overpredict the extent of oxidation of the upper part of fuel rods and to underpredict the extent of oxidation of the lower part of fuel rods and the part with a high concentration of relocated material. This report is a revision and reissue of the report entitled, Improvements in Modeling of Cladding Oxidation and Meltdown.

  15. Metal Oxide Nanomaterial QNAR Models: Available Structural Descriptors and Understanding of Toxicity Mechanisms

    Directory of Open Access Journals (Sweden)

    Jiali Ying

    2015-10-01

    Full Text Available Metal oxide nanomaterials are widely used in various areas; however, the divergent published toxicology data makes it difficult to determine whether there is a risk associated with exposure to metal oxide nanomaterials. The application of quantitative structure activity relationship (QSAR modeling in metal oxide nanomaterials toxicity studies can reduce the need for time-consuming and resource-intensive nanotoxicity tests. The nanostructure and inorganic composition of metal oxide nanomaterials makes this approach different from classical QSAR study; this review lists and classifies some structural descriptors, such as size, cation charge, and band gap energy, in recent metal oxide nanomaterials quantitative nanostructure activity relationship (QNAR studies and discusses the mechanism of metal oxide nanomaterials toxicity based on these descriptors and traditional nanotoxicity tests.

  16. Models for solid oxide fuel cell systems exploitation of models hierarchy for industrial design of control and diagnosis strategies

    CERN Document Server

    Marra, Dario; Polverino, Pierpaolo; Sorrentino, Marco

    2016-01-01

    This book presents methodologies for optimal design of control and diagnosis strategies for Solid Oxide Fuel Cell systems. A key feature of the methodologies presented is the exploitation of modelling tools that balance accuracy and computational burden.

  17. Arsenate and phosphate adsorption in relation to oxides composition in soils: LCD modeling.

    Science.gov (United States)

    Cui, Yanshan; Weng, Liping

    2013-07-02

    The pH dependent solid-solution distribution of arsenate and phosphate in five Dutch agricultural soil samples was measured in the pH range 4-8, and the results were interpreted using the LCD (ligand and charge distribution) adsorption modeling. The pH dependency is similar for both oxyanions, with a minimum soluble concentration observed around pH 6-8. This pH dependency can be successfully described with the LCD model and it is attributed mainly to the synergistic effects from Ca adsorption. The solubility of phosphate is much lower than that of arsenate. This big difference cannot be sufficiently explained by the reduction of small amount of As(V) into As(III), neither by slow desorption/adsorption. The difference between phosphate and arsenate in their solid-solution distribution becomes larger with the increase of aluminum (hydr)oxides (Al-oxides) contribution to the total amount of metal (Al and Fe) (hydr)oxides. The influence of Al-oxides is much larger than its relative amount extracted from the soils. When Al-oxides account for >40% of the soil oxides, the whole adsorbents behave apparently similarly to that of pure Al-oxides. These results indicated that surface coating and substitution may have modified significantly oxyanion adsorption to Fe-oxides in soils, and how to account for this complexity is a challenge for geochemical modeling.

  18. Impact of oxide thickness on gate capacitance – Modelling and ...

    Indian Academy of Sciences (India)

    approaches the nanometer regime, the oxide capacitance Cox becomes comparable to the inversion layer capacitance Cinv which means that the quantum capacitance CQ and the centroid capacitance Ccent start to affect the gate capacitance [8]. The centroid capacitance. Ccent is related to the average physical distance ...

  19. Ammonia-oxidizing bacteria: A model for molecular microbial ecology

    NARCIS (Netherlands)

    Kowalchuk, G.A.; Stephen, J.R.

    2001-01-01

    The eutrophication of many ecosystems in recent decades has led to an increased interest in the ecology of nitrogen transformation. Chemolitho-autotrophic ammonia-oxidizing bacteria are responsible for the rate-limiting step of nitrification in a wide variety of environments, making them important

  20. SO2 oxidation catalyst model systems characterized by thermal methods

    DEFF Research Database (Denmark)

    Hatem, G; Eriksen, Kim Michael; Gaune-Escard, M

    2002-01-01

    ) and Differential Scanning Calorimetry (DSC). Fundamental thermodynamic data like temperatures and molar heats of solid-solid transition and fusion, phase diagrams, heat capacities of solids and liquids, heat of mixing and heats of complex formation have been obtained and the results are discussed in relation...... to the mechanism Of SO2 oxidation by V2O5 based industrial catalysts....

  1. Effects of Photobiomodulation Therapy on Oxidative Stress in Muscle Injury Animal Models: A Systematic Review.

    Science.gov (United States)

    Dos Santos, Solange Almeida; Serra, Andrey Jorge; Stancker, Tatiane Garcia; Simões, Maíra Cecília Brandão; Dos Santos Vieira, Marcia Ataíze; Leal-Junior, Ernesto Cesar; Prokic, Marko; Vasconsuelo, Andrea; Santos, Simone Silva; de Carvalho, Paulo de Tarso Camillo

    2017-01-01

    This systematic review was performed to identify the role of photobiomodulation therapy on experimental muscle injury models linked to induce oxidative stress. EMBASE, PubMed, and CINAHL were searched for studies published from January 2006 to January 2016 in the areas of laser and oxidative stress. Any animal model using photobiomodulation therapy to modulate oxidative stress was included in analysis. Eight studies were selected from 68 original articles targeted on laser irradiation and oxidative stress. Articles were critically assessed by two independent raters with a structured tool for rating the research quality. Although the small number of studies limits conclusions, the current literature indicates that photobiomodulation therapy can be an effective short-term approach to reduce oxidative stress markers (e.g., thiobarbituric acid-reactive) and to increase antioxidant substances (e.g., catalase, glutathione peroxidase, and superoxide dismutase). However, there is a nonuniformity in the terminology used to describe the parameters and dose for low-level laser treatment.

  2. Efficacy of chitosan in inhibiting the oxidation of (+)-catechin in white wine model solutions.

    Science.gov (United States)

    Chinnici, Fabio; Natali, Nadia; Riponi, Claudio

    2014-10-08

    The efficacy of chitosan and sulfites in inhibiting the oxidation of (+)-catechin in aerated model white wines has been compared by monitoring the browning development and the generation of oxidized phenolic compounds. In addition, the protecting effects of these two additives toward the oxidative decay of varietal thiols were investigated. Chitosan effectively contrasted the browning onset in model solutions all along the entire duration of the experimentation. Color development was limited and comparable in both the sulfite and chitosan added samples. Thanks to its polyelectrolyte behavior, chitosan adsorbed up to 80% of the more hydrophilic oxidized phenolic species and chelated 70 and 30% of Fe and Cu added to the solutions, respectively. Thiol oxidation was significantly lowered by chitosan, suggesting that this additive could contribute to maintain the varietal character of wines coming from aromatic grapes and vinified with reduced sulfite amounts.

  3. Modelling ionising radiation induced defect generation in bipolar oxides with gated diodes

    International Nuclear Information System (INIS)

    Barnaby, H.J.; Cirba, C.; Schrimpf, R.D.; Kosier, St.; Fouillat, P.; Montagner, X.

    1999-01-01

    Radiation-induced oxide defects that degrade electrical characteristics of bipolar junction transistor (BJTs) can be measured with the use of gated diodes. The buildup of defects and their effect on device radiation response are modeled with computer simulation. (authors)

  4. NASA MSFC LIGHTNING NITROGEN OXIDES MODEL (LNOM) DATA FOR DC METROPOLITAN REGION V1

    Data.gov (United States)

    National Aeronautics and Space Administration — The NASA Marshall Space Flight Center Lightning Nitrogen Oxides Model (LNOM) combines detailed, flash-specific measurements of lightning with both theoretical and...

  5. Self-Assembly of Mono- and Dinuclear Metal Complexes; Oxidation Catalysis and Metalloenzyme Models

    NARCIS (Netherlands)

    Gelling, Onko-Jan; Rispens, Minze T.; Lubben, Marcel; Feringa, Bernard

    1994-01-01

    In this chapter several approaches to achieve assembly of mono- and dinuclear metal complexes, which can be considered structural and functional models for metalloenzymes, are described. The emphasis lies on oxidation chemistry, summarizing O2 binding, hydroxylation, demethylation, dehalogenation

  6. NASA MSFC LIGHTNING NITROGEN OXIDES MODEL (LNOM) DATA FOR NORTH ALABAMA REGION V1

    Data.gov (United States)

    National Aeronautics and Space Administration — The NASA Marshall Space Flight Center Lightning Nitrogen Oxides Model (LNOM) combines detailed, flash-specific measurements of lightning with both theoretical and...

  7. Mathematical Modelling to Predict Oxidative Behaviour of Conjugated Linoleic Acid in the Food Processing Industry

    Directory of Open Access Journals (Sweden)

    Aitziber Ojanguren

    2013-06-01

    Full Text Available Industrial processes that apply high temperatures in the presence of oxygen may compromise the stability of conjugated linoleic acid (CLA bioactive isomers. Statistical techniques are used in this study to model and predict, on a laboratory scale, the oxidative behaviour of oil with high CLA content, controlling the limiting factors of food processing. This modelling aims to estimate the impact of an industrial frying process (140 °C, 7 L/h air on the oxidation of CLA oil for use as frying oil instead of sunflower oil. A factorial design was constructed within a temperature (80–200 °C and air flow (7–20 L/h range. Oil stability index (Rancimat method was used as a measure of oxidation. Three-level full factorial design was used to obtain a quadratic model for CLA oil, enabling the oxidative behaviour to be predicted under predetermined process conditions (temperature and air flow. It is deduced that temperatures applied in food processes affect the oxidation of CLA to a greater extent than air flow. As a result, it is estimated that the oxidative stability of CLA oil is less resistant to industrial frying than sunflower oil. In conclusion, thanks to the mathematical model, a good choice of the appropriate industrial food process can be selected to avoid the oxidation of the bioactive isomers of CLA, ensuring its functionality in novel applications.

  8. The NASA Lightning Nitrogen Oxides Model (LNOM): Application to Air Quality Modeling

    Science.gov (United States)

    Koshak, William; Peterson, Harold; Khan, Maudood; Biazar, Arastoo; Wang, Lihua

    2011-01-01

    Recent improvements to the NASA Marshall Space Flight Center Lightning Nitrogen Oxides Model (LNOM) and its application to the Community Multiscale Air Quality (CMAQ) modeling system are discussed. The LNOM analyzes Lightning Mapping Array (LMA) and National Lightning Detection Network(TradeMark)(NLDN) data to estimate the raw (i.e., unmixed and otherwise environmentally unmodified) vertical profile of lightning NO(x) (= NO + NO2). The latest LNOM estimates of lightning channel length distributions, lightning 1-m segment altitude distributions, and the vertical profile of lightning NO(x) are presented. The primary improvement to the LNOM is the inclusion of non-return stroke lightning NOx production due to: (1) hot core stepped and dart leaders, (2) stepped leader corona sheath, K-changes, continuing currents, and M-components. The impact of including LNOM-estimates of lightning NO(x) for an August 2006 run of CMAQ is discussed.

  9. A Model for the Oxidation of Carbon Silicon Carbide Composite Structures

    Science.gov (United States)

    Sullivan, Roy M.

    2004-01-01

    A mathematical theory and an accompanying numerical scheme have been developed for predicting the oxidation behavior of carbon silicon carbide (C/SiC) composite structures. The theory is derived from the mechanics of the flow of ideal gases through a porous solid. The result of the theoretical formulation is a set of two coupled nonlinear differential equations written in terms of the oxidant and oxide partial pressures. The differential equations are solved simultaneously to obtain the partial vapor pressures of the oxidant and oxides as a function of the spatial location and time. The local rate of carbon oxidation is determined using the map of the local oxidant partial vapor pressure along with the Arrhenius rate equation. The nonlinear differential equations are cast into matrix equations by applying the Bubnov-Galerkin weighted residual method, allowing for the solution of the differential equations numerically. The numerical method is demonstrated by utilizing the method to model the carbon oxidation and weight loss behavior of C/SiC specimens during thermogravimetric experiments. The numerical method is used to study the physics of carbon oxidation in carbon silicon carbide composites.

  10. First Principles Atomistic Model for Carbon-Doped Boron Suboxide

    Science.gov (United States)

    2014-09-01

    Sutherland DG, Van Buuren T, Carlisle JA, Terminello LJ, Himpsel FJ. Photoemission and x - ray -absorption study of boron carbide and its surface thermal...along the C-C chain. If the interstitial dopant is either B or C, a local boron carbide (B4C)-like structure with either a C-B-C or C-C-C chain is...strength, high oxidation resistance (򒱰 °C), and chemical inertness.1–8 However, unlike other high-performance ceramics, boron carbide (B4C) and

  11. Nitric oxide synthase and nitric oxide alterations in chronically stressed rats: a model for nitric oxide in major depressive disorder.

    Science.gov (United States)

    Gao, Shang-Feng; Lu, Yun-Rong; Shi, Li-Gen; Wu, Xue-Yan; Sun, Bo; Fu, Xin-Yan; Luo, Jian-Hong; Bao, Ai-Min

    2014-09-01

    Nitric oxide (NO) and NO synthase-1 (NOS1) are involved in the stress response and in depression. We compared NOS-NO alterations in rats exposed to chronic unpredictable stress (CUS) with alterations in major depressive disorder (MDD) in humans. In the hypothalamus of male CUS rats we determined NOS activity, and in the paraventricular nucleus (PVN) we determined NOS1-immunoreactive (ir) cell densities and co-localization of NOS1 with stress-related neuropeptides corticotropin-releasing hormone (CRH), vasopressin (AVP) or oxytocin (OXT). We measured plasma NO levels and cortisol in male medicine-naïve MDD patients and plasma NO and corticosterone (CORT) in CUS rats. In the CUS rat total NOS activity in the hypothalamus (P=0.018) and NOS1-ir cell density in the PVN were both significantly decreased (P=0.018), while NOS1 staining was mainly expressed in OXT-ir neurons in this nucleus. Interestingly, plasma NO levels were significantly increased both in male CUS rats (P=0.001) and in male MDD patients (Pdepression. Copyright © 2014 Elsevier Ltd. All rights reserved.

  12. Optimization of a new flow design for solid oxide cells using computational fluid dynamics modelling

    DEFF Research Database (Denmark)

    Duhn, Jakob Dragsbæk; Jensen, Anker Degn; Wedel, Stig

    2016-01-01

    Design of a gas distributor to distribute gas flow into parallel channels for Solid Oxide Cells (SOC) is optimized, with respect to flow distribution, using Computational Fluid Dynamics (CFD) modelling. The CFD model is based on a 3d geometric model and the optimized structural parameters include...

  13. Numerical modelling of emissions of nitrogen oxides in solid fuel combustion.

    Science.gov (United States)

    Bešenić, Tibor; Mikulčić, Hrvoje; Vujanović, Milan; Duić, Neven

    2018-06-01

    Among the combustion products, nitrogen oxides are one of the main contributors to a negative impact on the environment, participating in harmful processes such as tropospheric ozone and acid rains production. The main source of emissions of nitrogen oxides is the human combustion of fossil fuels. Their formation models are investigated and implemented with the goal of obtaining a tool for studying the nitrogen-containing pollutant production. In this work, numerical simulation of solid fuel combustion was carried out on a three-dimensional model of a drop tube furnace by using the commercial software FIRE. It was used for simulating turbulent fluid flow and temperature field, concentrations of the reactants and products, as well as the fluid-particles interaction by numerically solving the integro-differential equations describing these processes. Chemical reactions mechanisms for the formation of nitrogen oxides were implemented by the user functions. To achieve reasonable calculation times for running the simulations, as well as efficient coupling with the turbulent mixing process, the nitrogen scheme is limited to sufficiently few homogeneous reactions and species. Turbulent fluctuations that affect the reaction rates of nitrogen oxides' concentration are modelled by probability density function approach. Results of the implemented model for nitrogen oxides' formation from coal and biomass are compared to the experimental data. Temperature, burnout and nitrogen oxides' concentration profiles are compared, showing satisfactory agreement. The new model allows the simulation of pollutant formation in the real-world applications. Copyright © 2018 Elsevier Ltd. All rights reserved.

  14. Cladding oxidation during air ingress. Part II: Synthesis of modelling results

    International Nuclear Information System (INIS)

    Beuzet, E.; Haurais, F.; Bals, C.; Coindreau, O.; Fernandez-Moguel, L.; Vasiliev, A.; Park, S.

    2016-01-01

    Highlights: • A state-of-the-art for air oxidation modelling in the frame of severe accident is done. • Air oxidation models from main severe accident codes are detailed. • Simulations from main severe accident codes are compared against experimental results. • Perspectives in terms of need for further model development and experiments are given. - Abstract: Air ingress is a potential risk in some low probable situations of severe accidents in a nuclear power plant. Air is a highly oxidizing atmosphere that can lead to an enhanced Zr-based cladding oxidation and core degradation affecting the release of fission products. This is particularly true speaking about ruthenium release, due to its high radiotoxicity and its ability to form highly volatile oxides in a significant manner in presence of air. The oxygen affinity is decreasing from the Zircaloy cladding, fuel and ruthenium inclusions. It is consequently of great need to understand the phenomena governing cladding oxidation by air as a prerequisite for the source term issues in such scenarios. In the past years, many works have been done on cladding oxidation by air under severe accident conditions. This paper with in addition the paper “Cladding oxidation during air ingress – Part I: Synthesis of experimental results” of this journal issue aim at assessing the state of the art on this phenomenon. In this paper, the modelling of air ingress phenomena in the main severe accident codes (ASTEC, ATHLET-CD, MAAP, MELCOR, RELAP/SCDAPSIM, SOCRAT) is described in details, as well as the validation against the integral experiments QUENCH-10, QUENCH-16 and PARAMETER-SF4. A full review of cladding oxidation by air is thus established.

  15. Egg white hydrolysate inhibits oxidation in mayonnaise and a model system.

    Science.gov (United States)

    Kobayashi, Hideaki; Sasahara, Ryou; Yoda, Shoichi; Kotake-Nara, Eiichi

    2017-06-01

    The flavor deterioration of mayonnaise is induced by iron, which is released from egg yolk phosvitin under acidic conditions and promotes lipid oxidation. To prevent oxidative deterioration, natural components, rather than synthetic chemicals such as ethylenediaminetetraacetic acid have been required by consumers. In the present study, we evaluated the inhibitory effects of three egg white components with the same amino acid composition, namely egg white protein, hydrolysate, and the amino acid mixture, on lipid oxidation in mayonnaise and an acidic egg yolk solution as a model system. We found that the hydrolysate had the strongest inhibitory effect on lipid oxidation among the three components. The mechanism underlying the antioxidant effect was associated with Fe 2+ -chelating activity. Thus, egg white hydrolysate may have the potential as natural inhibitors of lipid oxidation in mayonnaise.

  16. Fatty acid oxidation changes and the correlation with oxidative stress in different preeclampsia-like mouse models.

    Directory of Open Access Journals (Sweden)

    Xiaoyan Ding

    Full Text Available BACKGROUND: Long-chain 3-hydroxyacyl-CoA dehydrogenase (LCHAD expression is decreased in placenta of some cases of preeclampsia (PE which may result in free fatty acid (FFA increased. High FFA level will induce oxidative stress, so abnormal long-chain fatty acid-oxidation may participate in the pathogenesis of PE through oxidative stress pathway. METHODS: PE-like groups were ApoC3 transgenic mice with abnormal fatty acid metabolism, classical PE-like models with injection of Nw-nitro-L-arginine-methyl ester (L-NA or lipopolysaccharide (LPS and the antiphospholipid syndrome (APS mouse model with β2GPI injection (ApoC3+NS, ApoC3+L-NA, L-NA, LPS and β2GPI groups. The control group was wild-type mice with normal saline injection. Except for β2GPI mice, the other mice were subdivided into pre-implantation (Pre and mid-pregnancy (Mid subgroups by injection time. RESULTS: All PE-like groups showed hypertension and proteinuria except ApoC3+NS mice only showed hypertension. Serum FFA levels increased significantly except in LPS group compared to controls (P<0.05. LCHAD mRNA and protein expression in the liver and placenta was significantly higher for ApoC3+NS, ApoC3+L-NA and β2GPI mice and lower for L-NA mice than controls (P<0.05 but did not differ between LPS mice and controls. P47phox mRNA and protein expression in the liver significantly increased in all PE-like groups except LPS group, while P47phox expression in the placenta only significantly increased in L-NA and β2GPI groups. CONCLUSIONS: Abnormal long-chain fatty acid-oxidation may play a different role in different PE-like models and in some cases participate in the pathogenesis of PE through oxidative stress pathway.

  17. Development of 3D Oxide Fuel Mechanics Models

    Energy Technology Data Exchange (ETDEWEB)

    Spencer, B. W. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Casagranda, A. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Pitts, S. A. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Jiang, W. [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2017-07-27

    This report documents recent work to improve the accuracy and robustness of the mechanical constitutive models used in the BISON fuel performance code. These developments include migration of the fuel mechanics models to be based on the MOOSE Tensor Mechanics module, improving the robustness of the smeared cracking model, implementing a capability to limit the time step size based on material model response, and improving the robustness of the return mapping iterations used in creep and plasticity models.

  18. Optical modeling of nickel-base alloys oxidized in pressurized water reactor

    Energy Technology Data Exchange (ETDEWEB)

    Clair, A. [Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS, Universite de Bourgogne, 9 avenue Alain Savary, BP 47870, 21078 Dijon cedex (France); Foucault, M.; Calonne, O. [Areva ANP, Centre Technique Departement Corrosion-Chimie, 30 Bd de l' industrie, BP 181, 71205 Le Creusot (France); Finot, E., E-mail: Eric.Finot@u-bourgogne.fr [Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS, Universite de Bourgogne, 9 avenue Alain Savary, BP 47870, 21078 Dijon cedex (France)

    2012-10-01

    The knowledge of the aging process involved in the primary water of pressurized water reactor entails investigating a mixed growth mechanism in the corrosion of nickel-base alloys. A mixed growth induces an anionic inner oxide and a cationic diffusion parallel to a dissolution-precipitation process forms the outer zone. The in situ monitoring of the oxidation kinetics requires the modeling of the oxide layer stratification with the full knowledge of the optical constants related to each component. Here, we report the dielectric constants of the alloys 600 and 690 measured by spectroscopic ellipsometry and fitted to a Drude-Lorentz model. A robust optical stratification model was determined using focused ion beam cross-section of thin foils examined by transmission electron microscopy. Dielectric constants of the inner oxide layer depleted in chromium were assimilated to those of the nickel thin film. The optical constants of both the spinels and extern layer were determined. - Highlights: Black-Right-Pointing-Pointer Spectroscopic ellipsometry of Ni-base alloy oxidation in pressurized water reactor Black-Right-Pointing-Pointer Measurements of the dielectric constants of the alloys Black-Right-Pointing-Pointer Optical simulation of the mixed oxidation process using a three stack model Black-Right-Pointing-Pointer Scattered crystallites cationic outer layer; linear Ni-gradient bottom layer Black-Right-Pointing-Pointer Determination of the refractive index of the spinel and the Cr{sub 2}O{sub 3} layers.

  19. Optical modeling of nickel-base alloys oxidized in pressurized water reactor

    International Nuclear Information System (INIS)

    Clair, A.; Foucault, M.; Calonne, O.; Finot, E.

    2012-01-01

    The knowledge of the aging process involved in the primary water of pressurized water reactor entails investigating a mixed growth mechanism in the corrosion of nickel-base alloys. A mixed growth induces an anionic inner oxide and a cationic diffusion parallel to a dissolution–precipitation process forms the outer zone. The in situ monitoring of the oxidation kinetics requires the modeling of the oxide layer stratification with the full knowledge of the optical constants related to each component. Here, we report the dielectric constants of the alloys 600 and 690 measured by spectroscopic ellipsometry and fitted to a Drude–Lorentz model. A robust optical stratification model was determined using focused ion beam cross-section of thin foils examined by transmission electron microscopy. Dielectric constants of the inner oxide layer depleted in chromium were assimilated to those of the nickel thin film. The optical constants of both the spinels and extern layer were determined. - Highlights: ► Spectroscopic ellipsometry of Ni-base alloy oxidation in pressurized water reactor ► Measurements of the dielectric constants of the alloys ► Optical simulation of the mixed oxidation process using a three stack model ► Scattered crystallites cationic outer layer; linear Ni-gradient bottom layer ► Determination of the refractive index of the spinel and the Cr 2 O 3 layers

  20. Model simulating oxidation of Zircalot-4 at 400 (C in water vapor. Influence of thermal cycling and structure

    International Nuclear Information System (INIS)

    Garcia, Eduardo A.; Beranguer, G.

    1998-01-01

    This work gives a model simulating the oxidation of Zircaloy-4 in water vapor at 400 (C with different precipitates and granular sizes. The model combines diffusion with inter linked porosity, defining also an interface in the oxide separating phases of inter linked porosity from non inter linked porosity in the (PI/PnL) oxide, which spreads in a discrete way in time and is capable of reproducing kinetics of experimental oxidation

  1. The Adsorption of Cd(II on Manganese Oxide Investigated by Batch and Modeling Techniques

    Directory of Open Access Journals (Sweden)

    Xiaoming Huang

    2017-09-01

    Full Text Available Manganese (Mn oxide is a ubiquitous metal oxide in sub-environments. The adsorption of Cd(II on Mn oxide as function of adsorption time, pH, ionic strength, temperature, and initial Cd(II concentration was investigated by batch techniques. The adsorption kinetics showed that the adsorption of Cd(II on Mn oxide can be satisfactorily simulated by pseudo-second-order kinetic model with high correlation coefficients (R2 > 0.999. The adsorption of Cd(II on Mn oxide significantly decreased with increasing ionic strength at pH < 5.0, whereas Cd(II adsorption was independent of ionic strength at pH > 6.0, which indicated that outer-sphere and inner-sphere surface complexation dominated the adsorption of Cd(II on Mn oxide at pH < 5.0 and pH > 6.0, respectively. The maximum adsorption capacity of Mn oxide for Cd(II calculated from Langmuir model was 104.17 mg/g at pH 6.0 and 298 K. The thermodynamic parameters showed that the adsorption of Cd(II on Mn oxide was an endothermic and spontaneous process. According to the results of surface complexation modeling, the adsorption of Cd(II on Mn oxide can be satisfactorily simulated by ion exchange sites (X2Cd at low pH and inner-sphere surface complexation sites (SOCd+ and (SO2CdOH− species at high pH conditions. The finding presented herein plays an important role in understanding the fate and transport of heavy metals at the water–mineral interface.

  2. The Adsorption of Cd(II) on Manganese Oxide Investigated by Batch and Modeling Techniques.

    Science.gov (United States)

    Huang, Xiaoming; Chen, Tianhu; Zou, Xuehua; Zhu, Mulan; Chen, Dong; Pan, Min

    2017-09-28

    Manganese (Mn) oxide is a ubiquitous metal oxide in sub-environments. The adsorption of Cd(II) on Mn oxide as function of adsorption time, pH, ionic strength, temperature, and initial Cd(II) concentration was investigated by batch techniques. The adsorption kinetics showed that the adsorption of Cd(II) on Mn oxide can be satisfactorily simulated by pseudo-second-order kinetic model with high correlation coefficients (R² > 0.999). The adsorption of Cd(II) on Mn oxide significantly decreased with increasing ionic strength at pH adsorption was independent of ionic strength at pH > 6.0, which indicated that outer-sphere and inner-sphere surface complexation dominated the adsorption of Cd(II) on Mn oxide at pH 6.0, respectively. The maximum adsorption capacity of Mn oxide for Cd(II) calculated from Langmuir model was 104.17 mg/g at pH 6.0 and 298 K. The thermodynamic parameters showed that the adsorption of Cd(II) on Mn oxide was an endothermic and spontaneous process. According to the results of surface complexation modeling, the adsorption of Cd(II) on Mn oxide can be satisfactorily simulated by ion exchange sites (X₂Cd) at low pH and inner-sphere surface complexation sites (SOCd⁺ and (SO)₂CdOH - species) at high pH conditions. The finding presented herein plays an important role in understanding the fate and transport of heavy metals at the water-mineral interface.

  3. Bisphenol A Induces Hepatotoxicity through Oxidative Stress in Rat Model

    Directory of Open Access Journals (Sweden)

    Zeinab K. Hassan

    2012-01-01

    Full Text Available Reactive oxygen species (ROS are cytotoxic agents that lead to significant oxidative damage. Bisphenol A (BPA is a contaminant with increasing exposure to it and exerts both toxic and estrogenic effects on mammalian cells. Due to limited information concerning the effect of BPA on liver, this study investigates whether BPA causes hepatotoxicity by induction of oxidative stress in liver. Rats were divided into five groups: The first four groups, BPA (0.1, 1, 10, 50 mg/kg/day were administrated orally to rats for four weeks. The fifth group was taken water with vehicle. The final body weights in the 0.1 mg group showed a significant decrease compared to control group. Significant decreased levels of reduced glutathione, superoxide dismutase, glutathione peroxidase, glutathione-S-transferase, glutathione reductase and catalase activity were found in the 50 mg BPA group compared to control groups. High dose of BPA (50 mg/kg significantly increased the biochemical levels of ALT, ALP and total bilirubin. BPA effect on the activity of antioxidant genes was confirmed by real time PCR in which the expression levels of these genes in liver tissue were significantly decrease compared to control. Data from this study demonstrate that BPA generate ROS and reduce the antioxidant gene expression that causes hepatotoxicity.

  4. Coordinated HArd Sphere Model (CHASM): A Simplified Model for Silicate and Oxide Liquids at Mantle Conditions

    Science.gov (United States)

    Wolf, A. S.; Asimow, P. D.; Stevenson, D. J.

    2013-12-01

    Recent first-principles theoretical calculations (Stixrude 2009) and experimental shock-wave investigations (Mosenfelder 2009) indicate that melting perovskite requires significantly less energy than previously thought, supporting the idea of a deep-mantle magma ocean early in Earth's history. The modern-day solid Earth is thus likely the result of crystallization from an early predominantly molten state, a process that is primarily controlled by the poorly understood behavior of silicate melts at extreme pressures and temperatures. Probing liquid thermodynamics at mantle conditions is difficult for both theory and experiment, and further challenges are posed by the large relevant compositional space including at least MgO, SiO2, and FeO. First-principles molecular dynamics has been used with great success to determine the high P-T properties of a small set of fixed composition silicate-oxide liquids including MgO (Karki 2006), SiO2 (Karki 2007), Mg2SiO4 (de Koker 2008), MgSiO3 (Stixrude 2005), and Fe2SiO4 (Ramo 2012). While extremely powerful, this approach has limitations including high computational cost, lower bounds on temperature due to relaxation constraints, as well as restrictions to length scales and time scales that are many orders of magnitude smaller than those relevant to the Earth or experimental methods. As a compliment to accurate first-principles calculations, we have developed the Coordinated HArd Sphere Model (CHASM). We extend the standard hard sphere mixture model, recently applied to silicate liquids by Jing (2011), by accounting for the range of oxygen coordination states available to liquid cations. Utilizing approximate analytic expressions for the hard sphere model, the method can predict complex liquid structure and thermodynamics while remaining computationally efficient. Requiring only minutes on standard desktop computers rather than months on supercomputers, the CHASM approach is well-suited to providing an approximate thermodynamic

  5. Preliminary evaluation of a model of stimulant use, oxidative damage and executive dysfunction.

    Science.gov (United States)

    Winhusen, Theresa; Walker, Jessica; Brigham, Gregory; Lewis, Daniel; Somoza, Eugene; Theobald, Jeff; Somoza, Veronika

    2013-07-01

    Illicit stimulant use increases oxidative stress and oxidative stress has been found to be associated with deficits in memory, attention and problem-solving. To test a model of the association among oxidative DNA damage, a severe form of oxidative stress, and stimulant use, executive function and stimulant-use outcomes. Six sites evaluating 12-step facilitation for stimulant abusers obtained peripheral blood samples from methamphetamine-dependent (n = 45) and cocaine-dependent (n = 120) participants. The blood samples were submitted to a comet assay to assess oxidative DNA damage. Executive Dysfunction was assessed with the Frontal Systems Behavior Scale (FrSBe), which is a reliable and valid self-report assessment of executive dysfunction, disinhibition and apathy. Stimulant-use measures included self-reported stimulant use and stimulant urine drug screens (UDS). While more recent cocaine use (executive dysfunction and stimulant use outcomes for cocaine-dependent patients. Support for the model was found for methamphetamine-dependent patients, with oxidative DNA damage significantly greater in methamphetamine-dependent patients with executive dysfunction (W = 2.2, p executive dysfunction being a significant mediator of oxidative DNA damage and stimulant use during active treatment (ab = 0.089, p executive dysfunction, which in turn increases vulnerability to future stimulant use.

  6. Modeling electron competition among nitrogen oxides reduction and N2 O accumulation in hydrogenotrophic denitrification.

    Science.gov (United States)

    Liu, Yiwen; Ngo, Huu H; Guo, Wenshan; Peng, Lai; Chen, Xueming; Wang, Dongbo; Pan, Yuting; Ni, Bing-Jie

    2018-04-01

    Hydrogenotrophic denitrification is a novel and sustainable process for nitrogen removal, which utilizes hydrogen as electron donor, and carbon dioxide as carbon source. Recent studies have shown that nitrous oxide (N 2 O), a highly undesirable intermediate and potent greenhouse gas, can accumulate during this process. In this work, a new mathematical model is developed to describe nitrogen oxides dynamics, especially N 2 O, during hydrogenotrophic denitrification for the first time. The model describes electron competition among the four steps of hydrogenotrophic denitrification through decoupling hydrogen oxidation and nitrogen reduction processes using electron carriers, in contrast to the existing models that couple these two processes and also do not consider N 2 O accumulation. The developed model satisfactorily describes experimental data on nitrogen oxides dynamics obtained from two independent hydrogenotrophic denitrifying cultures under various hydrogen and nitrogen oxides supplying conditions, suggesting the validity and applicability of the model. The results indicated that N 2 O accumulation would not be intensified under hydrogen limiting conditions, due to the higher electron competition capacity of N 2 O reduction in comparison to nitrate and nitrite reduction during hydrogenotrophic denitrification. The model is expected to enhance our understanding of the process during hydrogenotrophic denitrification and the ability to predict N 2 O accumulation. © 2017 Wiley Periodicals, Inc.

  7. Effects of tempol and redox-cycling nitroxides in models of oxidative stress

    Science.gov (United States)

    Wilcox, Christopher S.

    2010-01-01

    Tempol is a redox cycling nitroxide that promotes the metabolism of many reactive oxygen species (ROS) and improves nitric oxide bioavailability. It has been studied extensively in animal models of oxidative stress. Tempol has been shown to preserve mitochondria against oxidative damage and improve tissue oxygenation. Tempol improved insulin responsiveness in models of diabetes mellitus and improved the dyslipidemia, reduced the weight gain and prevented diastolic dysfunction and heart failure in fat-fed models of the metabolic syndrome. Tempol protected many organs, including the heart and brain, from ischemia/reperfusion damage. Tempol prevented podocyte damage, glomerulosclerosis, proteinuria and progressive loss of renal function in models of salt and mineralocorticosteroid excess. It reduced brain or spinal cord damage after ischemia or trauma and exerted a spinal analgesic action. Tempol improved survival in several models of shock. It protected normal cells from radiation while maintaining radiation sensitivity of tumor cells. Its paradoxical pro-oxidant action in tumor cells accounted for a reduction in spontaneous tumor formation. Tempol was effective in some models of neurodegeneration. Thus, tempol has been effective in preventing several of the adverse consequences of oxidative stress and inflammation that underlie radiation damage and many of the diseases associated with aging. Indeed, tempol given from birth prolonged the life span of normal mice. However, presently tempol has been used only in human subjects as a topical agent to prevent radiation-induced alopecia. PMID:20153367

  8. Oxidation kinetics of model compounds of metabolic waste in supercritical water

    Science.gov (United States)

    Webley, Paul A.; Holgate, Henry R.; Stevenson, David M.; Tester, Jefferson W.

    1990-01-01

    In this NASA-funded study, the oxidation kinetics of methanol and ammonia in supercritical water have been experimentally determined in an isothermal plug flow reactor. Theoretical studies have also been carried out to characterize key reaction pathways. Methanol oxidation rates were found to be proportional to the first power of methanol concentration and independent of oxygen concentration and were highly activated with an activation energy of approximately 98 kcal/mole over the temperature range 480 to 540 C at 246 bar. The oxidation of ammonia was found to be catalytic with an activation energy of 38 kcal/mole over temperatures ranging from 640 to 700 C. An elementary reaction model for methanol oxidation was applied after correction for the effect of high pressure on the rate constants. The conversion of methanol predicted by the model was in good agreement with experimental data.

  9. Configurational Model for Conductivity of Stabilized Fluorite Structure Oxides

    DEFF Research Database (Denmark)

    Poulsen, Finn Willy

    1981-01-01

    The formalism developed here furnishes means by which ionic configurations, solid solution limits, and conductivity mechanisms in doped fluorite structures can be described. The present model differs markedly from previous models but reproduces qualitatively reality. The analysis reported...

  10. Oxidative Stress Associated with Neuronal Apoptosis in Experimental Models of Epilepsy

    Directory of Open Access Journals (Sweden)

    Marisela Méndez-Armenta

    2014-01-01

    Full Text Available Epilepsy is considered one of the most common neurological disorders worldwide. Oxidative stress produced by free radicals may play a role in the initiation and progression of epilepsy; the changes in the mitochondrial and the oxidative stress state can lead mechanism associated with neuronal death pathway. Bioenergetics state failure and impaired mitochondrial function include excessive free radical production with impaired synthesis of antioxidants. This review summarizes evidence that suggest what is the role of oxidative stress on induction of apoptosis in experimental models of epilepsy.

  11. Model support for an out-reactor-instrumented-defected-fuel-experiment to validate the RMC fuel oxidation model

    Energy Technology Data Exchange (ETDEWEB)

    Quastel, A.D.; Corcoran, E.C.; Lewis, B.J. [Royal Military College of Canada, Chemistry and Chemical Engineering Dept., Kingston, Ontario (Canada); Thiriet, C. [Atomic Energy of Canada Limited, Chalk River, Ontario (Canada); Hadaller, G. [Stern Laboratories Inc., Hamilton, Ontario (Canada)

    2011-07-01

    An out-reactor fuel oxidation experiment with controlled parameters is being planned to provide data for validation of the Royal Military College (RMC) mechanistic fuel oxidation model. In support of this work, fuel oxidation 2D r-θ and 3D models are presented. The 2D r-θ model with radial cracks provides the radial temperature distribution in the test fuel element and also provides heating power information. The 3D model with radial cracks and a pellet-pellet gap under a defected sheath indicate that an oxygen stoichiometry deviation of 0.057 could result within one week of heating a defected UO{sub 2} fuel element with a 5-mm{sup 2} sheath defect. (author)

  12. Modeling Nitrous Oxide Production during Biological Nitrogen Removal via Nitrification and Denitrification: Extensions to the General ASM Models

    DEFF Research Database (Denmark)

    Ni, Bing-Jie; Ruscalleda, Maël; Pellicer i Nàcher, Carles

    2011-01-01

    Nitrous oxide (N2O) can be formed during biological nitrogen (N) removal processes. In this work, a mathematical model is developed that describes N2O production and consumption during activated sludge nitrification and denitrification. The well-known ASM process models are extended to capture N2O...

  13. Modelling of Physical, Chemical, and Material Properties of Solid Oxide Fuel Cells

    Directory of Open Access Journals (Sweden)

    Jakub Kupecki

    2015-01-01

    Full Text Available This paper provides a review of modelling techniques applicable for system-level studies to account for physical, chemical, and material properties of solid oxide fuel cells. Functionality of 0D to 3D models is discussed and selected examples are given. Author provides information on typical length scales in evaluation of power systems with solid oxide fuel cells. In each section, proper examples of previous studies done in the field of 0D–3D modelling are recalled and discussed.

  14. Oxidative Stress in Genetic Mouse Models of Parkinson’s Disease

    Directory of Open Access Journals (Sweden)

    Mustafa Varçin

    2012-01-01

    Full Text Available There is extensive evidence in Parkinson’s disease of a link between oxidative stress and some of the monogenically inherited Parkinson’s disease-associated genes. This paper focuses on the importance of this link and potential impact on neuronal function. Basic mechanisms of oxidative stress, the cellular antioxidant machinery, and the main sources of cellular oxidative stress are reviewed. Moreover, attention is given to the complex interaction between oxidative stress and other prominent pathogenic pathways in Parkinson’s disease, such as mitochondrial dysfunction and neuroinflammation. Furthermore, an overview of the existing genetic mouse models of Parkinson’s disease is given and the evidence of oxidative stress in these models highlighted. Taken into consideration the importance of ageing and environmental factors as a risk for developing Parkinson’s disease, gene-environment interactions in genetically engineered mouse models of Parkinson’s disease are also discussed, highlighting the role of oxidative damage in the interplay between genetic makeup, environmental stress, and ageing in Parkinson’s disease.

  15. Selection of antioxidants against ovarian oxidative stress in mouse model.

    Science.gov (United States)

    Li, Bojiang; Weng, Qiannan; Liu, Zequn; Shen, Ming; Zhang, Jiaqing; Wu, Wangjun; Liu, Honglin

    2017-12-01

    Oxidative stress (OS) plays an important role in the process of ovarian granulosa cell apoptosis and follicular atresia. The aim of this study was to select antioxidant against OS in ovary tissue. Firstly, we chose the six antioxidants and analyzed the reactive oxygen species (ROS) level in the ovary tissue. The results showed that proanthocyanidins, gallic acid, curcumin, and carotene decrease the ROS level compared with control group. We further demonstrated that both proanthocyanidins and gallic acid increase the antioxidant enzymes activity. Moreover, change in the ROS level was not observed in proanthocyanidins and gallic acid group of brain, liver, spleen, and kidney tissues. Finally, we found that proanthocyanidins and gallic acid inhibit pro-apoptotic genes expression in granulosa cells. Taken together, proanthocyanidins and gallic acid may be the most acceptable and optimal antioxidants specifically against ovarian OS and also may be involved in the inhibition of granulosa cells apoptosis in mouse ovary. © 2017 Wiley Periodicals, Inc.

  16. Dynamic modelling of nitrous oxide emissions from three Swedish sludge liquor treatment systems

    DEFF Research Database (Denmark)

    Lindblom, E.; Arnell, M.; Flores-Alsina, X.

    2014-01-01

    The objective of this paper is to model the dynamics and validate the results of nitrous oxide (N2O)emissions from three Swedish nitrifying/denitrifying, nitritation and anammox systems treating real anaerobic digester sludge liquor. The Activated Sludge Model No. 1 is extended to describe N2O pr...

  17. Application of the Generic Modeling Template Approach to Unsaturated Fatty Acid Oxidation and Crystallization Systems

    DEFF Research Database (Denmark)

    Fedorova, Marina; Papadakis, Emmanouil; Meisler, Kresten Troelstrup

    2014-01-01

    for following the modelling workflow steps, guidance through the steps , as well as providing additional information and comments. The application of the tool is highlighted with two case studies: oxidation of unsaturated acid with hydrogen peroxide and modeling of a crystal lization operation...

  18. Kinetic modeling of nitric oxide removal by ultraviolet/H2O2 advanced oxidation process

    Directory of Open Access Journals (Sweden)

    Masoumeh Moheb Shahrestani

    2016-01-01

    Full Text Available Aims: In present study, the mass transfer-reaction kinetic parameters of nitric oxide (NO removal by ultraviolet (UV/H 2 O 2 process in a bubble column reactor in the presence of SO 2 are calculated. Materials and Methods: The mass balance equation for NO through a layer thickness of δ, under the steady state condition is solved, and NO absorption rate is calculated. The value of rate constants and Ha numbers are obtained based on experimental data under different conditions. Results: The calculations indicate that the values of Ha number are >3. The values of rate constants (k obs are fitted to some empirical equations for different operating conditions. It is observed that the value of k obs increases with an increase in H 2 O 2 concentration and UV radiation intensity while it decreases with an increase in NO and SO 2 inlet concentrations. The values of rate constants are in order of 10−5 , expect for SO 2 , which are in order of 10−7 . The results reveal that there is a good agreement between calculated and experimental values where the maximum absolute error is 16.18% related to UV light intensities between 0 and 0.012 W/m 3 . Conclusion: The obtained values of Ha numbers under different condition confirm that the absorption process of gas in the liquid phase is a fast reaction. The maximum error values resulted from a comparison between the calculated NO absorption rates and the experimental ones are acceptable.

  19. Electrochemical Impedance Modeling of a Solid Oxide Fuel Cell Anode

    DEFF Research Database (Denmark)

    Mohammadi, R.; Søgaard, Martin; Ramos, Tania

    2014-01-01

    A simulation package for the impedance response of SOFC anodes is presented here. The model couples the gas transport in gas channels and within a porous electrode with the electrochemical kinetics. The gas phase mass transport is modeled using mass conservation equations. A transmission line mod...

  20. The effect of various environmental and design parameters on methane oxidation in a model biofilter.

    Science.gov (United States)

    Park, Soyoung; Brown, Kirk W; Thomas, James C

    2002-10-01

    Methane from landfills built with RCRA (Resource Conservation and Recovery Act) covers is frequently vented directly to the atmosphere. Alternatively, landfill gasses could be vented through a layer of soil that could serve as a biofilter to oxidize CH4 to carbon dioxide and water. Properly designed soil biofilters may reduce atmospheric CH4 emissions from landfills and help reduce the accumulation of greenhouse gasses in the atmosphere. This study was conducted to investigate the performance of a lab-scale model biofilter system using soil as the filterbed medium in packed columns to measure the effect of a variety of environmental and design factors on the CH4 oxidation capacity of a soil biofilter. Biofilter performance was tested under a variety of environmental and design conditions. The optimum soil moisture content for CH4 oxidation in a loamy sand was 13% by weight. Addition of NO3-N did not affect the CH4 oxidation rate. Soil depths of 30 cm and 60 cm were equally efficient in CH4 oxidation. When the CH4 loading rate was decreased, the percentage of CH4 oxidized increased. The maximum CH4 oxidation rate was 27.2 mol m(-2) d(-1) under optimum conditions.

  1. Modeling Electrocatalysis -- Electro-oxidation of Pt(111)

    Science.gov (United States)

    Jacob, Timo; Scheffler, Matthias

    2006-03-01

    Electrochemical reactions (such as in fuel cells) usually occur under conditions of finite temperature, pressure, and electrode potential, implying a very involved situation, possibly leading to novel surface materials. Especially the presence of an electrode potential, which results in the formation of an electric double-layer, affects the composition and structure of the electrode/electrolyte-interface. Towards a more realistic treatment of electrocatalysis we developed an appropriate theory in which the electrode of the interface is assumed to be in contact with a bulk-electrode reservoir (at chemical potential μel) while the electrolyte is in contact with a bulk-electrolyte reservoir. Although we are in the process of simulating the entire electric-double layer self-consistently, the present approach already allows us to estimate the limites of the expected effects. As a first application we studied the electro-oxidation of Pt(111) by calculating the p/T/φ-phase diagram. The obtained behavior, that positive electrode potentials stabilize higher oxygen coverages, is in qualitative agreement with cyclic-voltammetry experiments.

  2. Genome-Scale, Constraint-Based Modeling of Nitrogen Oxide Fluxes during Coculture of Nitrosomonas europaea and Nitrobacter winogradskyi.

    Science.gov (United States)

    Mellbye, Brett L; Giguere, Andrew T; Murthy, Ganti S; Bottomley, Peter J; Sayavedra-Soto, Luis A; Chaplen, Frank W R

    2018-01-01

    Nitrification, the aerobic oxidation of ammonia to nitrate via nitrite, emits nitrogen (N) oxide gases (NO, NO 2 , and N 2 O), which are potentially hazardous compounds that contribute to global warming. To better understand the dynamics of nitrification-derived N oxide production, we conducted culturing experiments and used an integrative genome-scale, constraint-based approach to model N oxide gas sources and sinks during complete nitrification in an aerobic coculture of two model nitrifying bacteria, the ammonia-oxidizing bacterium Nitrosomonas europaea and the nitrite-oxidizing bacterium Nitrobacter winogradskyi . The model includes biotic genome-scale metabolic models (iFC578 and iFC579) for each nitrifier and abiotic N oxide reactions. Modeling suggested both biotic and abiotic reactions are important sources and sinks of N oxides, particularly under microaerobic conditions predicted to occur in coculture. In particular, integrative modeling suggested that previous models might have underestimated gross NO production during nitrification due to not taking into account its rapid oxidation in both aqueous and gas phases. The integrative model may be found at https://github.com/chaplenf/microBiome-v2.1. IMPORTANCE Modern agriculture is sustained by application of inorganic nitrogen (N) fertilizer in the form of ammonium (NH 4 + ). Up to 60% of NH 4 + -based fertilizer can be lost through leaching of nitrifier-derived nitrate (NO 3 - ), and through the emission of N oxide gases (i.e., nitric oxide [NO], N dioxide [NO 2 ], and nitrous oxide [N 2 O] gases), the latter being a potent greenhouse gas. Our approach to modeling of nitrification suggests that both biotic and abiotic mechanisms function as important sources and sinks of N oxides during microaerobic conditions and that previous models might have underestimated gross NO production during nitrification.

  3. Modelling of Zircaloy-steam-oxidation under severe fuel damage conditions

    International Nuclear Information System (INIS)

    Malang, S.; Neitzel, H.J.

    1983-01-01

    Small break loss-of-coolant accidents and special transients in an LWR, in combination with loss of required safety systems, may lead to an uncovered core for an extended period of time. As a consequence, the cladding temperature could rise up to the melting point due to the decay heat, resulting in severely damaged fuel rods. During heat-up the claddings oxidize due to oxygen uptake from the steam atmosphere in the core. The modeling and assessment of the Zircaloy-steam oxidation under such conditions is important, mainly for two reasons: The oxidation of the cladding influences the temperature transients due to the exothermic heat of reaction; the amount of liquified fuel depends on the oxide layer thickness and the oxygen content of the remaining Zircaloy metal when the melting point is reached. (author)

  4. A $B_4C$-silicon target for the detection of neutrino interactions

    CERN Document Server

    Barichello, G; Daniels, D C; do Couto e Silva, E; Dumps, Ludwig; Ellis, M; Ferrère, D; Gómez-Cadenas, J J; Gössling, C; Gouanère, M; Hernando, J A; Huta, W; Jiménez, J M; Kokkonen, J; Kuznetsov, V E; Linssen, Lucie; Long, J; Lisowski, B; Lupi, A; Runólfsson, O; Schmidt, B; Soler, F J P; Steele, D; Stipcevic, M; Veltri, M; Voillat, D

    1998-01-01

    This note describes the construction of a target for neutrino interactions composed of passive boron carbide plates interleaved with silicon microstrip detectors. The target contains four layers of passive material with a total mass of 45 kg and 600 single--sided silicon microstrip detectors with a total surface of 1.14 m$^2$ distributed over five layers. It is installed in the NOMAD spectrometer at the CERN SPS neutrino beam. During the 1997 run about 8000 \

  5. Machinability Studies on Turning Al 6061alloy with 10% Reinforcement of B4C on MMC

    Directory of Open Access Journals (Sweden)

    Srivathsan A.

    2016-01-01

    Full Text Available Aluminum Boron Carbide Metal Matrix Composites (Al-MMC have revolutionized aeronautical and automobile industries, in the recent times due to their exceptional mechanical and physical properties. However it is seen that the machinability of these composites is greatly reduced by the hardness of constituent reinforcement particles. Moreover these constituent reinforcement particles serve as disadvantage by increasing tool wear accompanying undesirable depression in life of tool. This paper presents the experimental investigations on turning of Al6061 matrix metal reinforced with 10 % by weight of boron carbide (B4Cp particles - which was fabricated using Stir casting method. Fabricated samples are turned on medium duty lathe of 2kW spindle power with Polycrystalline Diamond (PCD inserts of 1500 grade at various cutting conditions by varying parameters. Hence, parameters such as power consumed by main spindle, machined surface roughness and tool wear are studied and recorded. Furthermore, study results are supported using concurring images obtained from Scanning Electron Microscopy (SEM. It is observed that surface finish and power consumed for 1500 grade insert are comparatively better at higher cutting speeds. Additionally it is observed that tool wear is strongly dependent on abrasive hard reinforcement particles.

  6. Tribological Characterization of SiC and B4C Manufactured by Plasma Pressure Compaction

    Science.gov (United States)

    Rubino, Felice; Pisaturo, Mario; Senatore, Adolfo; Carlone, Pierpaolo; Sudarshan, Tirumalai S.

    2017-11-01

    The objective of the present study was to assess the tribological properties and the wear behavior of silicon carbide and boron carbide ceramics, produced by the plasma pressure compaction sintering process. Reciprocating sliding tests were executed to evaluate the tribological behavior of silicon carbide and boron carbide. Samples of each material with distinct values of surface roughness Ra were tested. Wear mass loss, coefficients of friction and wear mechanism of the boron carbide and silicon carbide were evaluated by means of microscopes and an energy-dispersive spectroscopy probe. The coefficient of friction of the evaluated boron carbide was found to be 0.8, and the surface roughness affects only the starting transient, while for silicon carbide the steady-state value ranges from 0.5 to 0.8 depending on the roughness value Ra.

  7. Combustion of Na2B4O7 + Mg + C to synthesis B4C powders

    International Nuclear Information System (INIS)

    Jiang Guojian; Xu Jiayue; Zhuang Hanrui; Li Wenlan

    2009-01-01

    Boron carbide powder was fabricated by combustion synthesis (CS) method directly from mixed powders of borax (Na 2 B 4 O 7 ), magnesium (Mg) and carbon. The adiabatic temperature of the combustion reaction of Na 2 B 4 O 7 + 6 Mg + C was calculated. The control of the reactions was achieved by selecting reactant composition, relative density of powder compact and gas pressure in CS reactor. The effects of these different influential factors on the composition and morphologies of combustion products were investigated. The results show that, it is advantageous for more Mg/Na 2 B 4 O 7 than stoichiometric ratio in Na 2 B 4 O 7 + Mg + C system and high atmosphere pressure in the CS reactor to increase the conversion degree of reactants to end product. The final product with the minimal impurities' content could be fabricated at appropriate relative density of powder compact. At last, boron carbide without impurities could be obtained after the acid enrichment and distilled water washing.

  8. Preparation and investigation of Al–4 wt % B4C nanocomposite ...

    Indian Academy of Sciences (India)

    Effect of milling time on average particle size of mono- lithic and composite powders. Figure 5. Various stages of ductile-brittle system during mecha- nical milling. Figure 6. (a) Cross sections (mounted in epoxy resin matrix) of powders milled (darker region around particles is resin). Distribu- tion of boron carbide particles ...

  9. Preparation and investigation of Al–4 wt % B4C nanocomposite ...

    Indian Academy of Sciences (India)

    cations in aerospace, automotive and military industries due to their high mechanical properties and good physi- cal behaviour including light weight, electrical and thermal ... operation (Shinohara et al 1999). Due to high activeness and proneness to agglomeration of nanoparticles, one major chal- lenge to manufacture ...

  10. Grazing incidence Fe-line telescopes using W/B4C multilayers

    DEFF Research Database (Denmark)

    Joensen, Karsten D.; Gorenstein, Paul; Christensen, Finn Erland

    1994-01-01

    Traditional high-Z coated X-ray telescopes for the >= 1 keV range all have a loss of throughput with higher energies, owing to the inverse proportionality between the critical angle and energy. We have shown that this can, to some degree, be countered by employing multilayers on the outermost ref...

  11. Oxidative Damage and Cellular Defense Mechanisms in Sea Urchin Models of Aging

    Science.gov (United States)

    Du, Colin; Anderson, Arielle; Lortie, Mae; Parsons, Rachel; Bodnar, Andrea

    2013-01-01

    The free radical or oxidative stress theory of aging proposes that the accumulation of oxidative cellular damage is a major contributor to the aging process and a key determinant of species longevity. This study investigates the oxidative stress theory in a novel model for aging research, the sea urchin. Sea urchins present a unique model for the study of aging due to the existence of species with tremendously different natural life spans including some species with extraordinary longevity and negligible senescence. Cellular oxidative damage, antioxidant capacity and proteasome enzyme activities were measured in the tissues of three sea urchin species: short-lived Lytechinus variegatus, long-lived Strongylocentrotus franciscanus and Strongylocentrotus purpuratus which has an intermediate lifespan. Levels of protein carbonyls and 4-hydroxynonenal (HNE) measured in tissues (muscle, nerve, esophagus, gonad, coelomocytes, ampullae) and 8-hydroxy-2’-deoxyguanosine (8-OHdG) measured in cell-free coelomic fluid showed no general increase with age. The fluorescent age-pigment lipofuscin measured in muscle, nerve and esophagus, increased with age however it appeared to be predominantly extracellular. Antioxidant mechanisms (total antioxidant capacity, superoxide dismutase) and proteasome enzyme activities were maintained with age. In some instances, levels of oxidative damage were lower and antioxidant activity higher in cells or tissues of the long-lived species compared to the short-lived species, however further studies are required to determine the relationship between oxidative damage and longevity in these animals. Consistent with the predictions of the oxidative stress theory of aging, the results suggest that negligible senescence is accompanied by a lack of accumulation of cellular oxidative damage with age and maintenance of antioxidant capacity and proteasome enzyme activities may be important mechanisms to mitigate damage. PMID:23707327

  12. Scale-Up Design Analysis and Modelling of Cobalt Oxide Silica Membrane Module for Hydrogen Processing

    OpenAIRE

    Guozhao Ji; Guoxiong Wang; Kamel Hooman; Suresh K. Bhatia; João C. Diniz da Costa

    2013-01-01

    This work shows the application of a validated mathematical model for gas permeation at high temperatures focusing on demonstrated scale-up design for H2 processing. The model considered the driving force variation with spatial coordinates and the mass transfer across the molecular sieve cobalt oxide silica membrane to predict the separation performance. The model was used to study the process of H2 separation at 500 °C in single and multi-tube membrane modules. Parameters of interest include...

  13. Experimental and modeling study of the oxidation of n- and iso-butanal

    KAUST Repository

    Veloo, Peter S.

    2013-09-01

    Understanding the kinetics of large molecular weight aldehydes is essential in the context of both conventional and alternative fuels. For example, they are key intermediates formed during the low-temperature oxidation of hydrocarbons as well as during the high-temperature oxidation of oxygenated fuels such as alcohols. In this study, an experimental and kinetic modeling investigation of n-butanal (. n-butyraldehyde) and iso-butanal (. iso-butyraldehyde or 2-methylpropanal) oxidation kinetics was performed. Experiments were performed in a jet stirred reactor and in counterflow flames over a wide range of equivalence ratios, temperatures, and pressures. The jet stirred reactor was utilized to observe the evolution of stable intermediates and products for the oxidation of n- and iso-butanal at elevated pressures and low to intermediate temperatures. The counterflow configuration was utilized for the determination of laminar flame speeds. A detailed chemical kinetic interpretative model was developed and validated consisting of 244 species and 1198 reactions derived from a previous study of the oxidation of propanal (propionaldehyde). Extensive reaction pathway and sensitivity analysis was performed to provide detailed insight into the mechanisms governing low-, intermediate-, and high-temperature reactivity. The simulation results using the present model are in good agreement with the experimental laminar flame speeds and well within a factor of two of the speciation data obtained in the jet stirred reactor. © 2013 The Combustion Institute.

  14. Detailed kinetic modeling study of n-pentanol oxidation

    KAUST Repository

    Heufer, Karl Alexander

    2012-10-18

    To help overcome the world\\'s dependence upon fossil fuels, suitable biofuels are promising alternatives that can be used in the transportation sector. Recent research on internal combustion engines shows that short alcoholic fuels (e.g., ethanol or n-butanol) have reduced pollutant emissions and increased knock resistance compared to fossil fuels. Although higher molecular weight alcohols (e.g., n-pentanol and n-hexanol) exhibit higher reactivity that lowers their knock resistance, they are suitable for diesel engines or advanced engine concepts, such as homogeneous charge compression ignition (HCCI), where higher reactivity at lower temperatures is necessary for engine operation. The present study presents a detailed kinetic model for n-pentanol based on modeling rules previously presented for n-butanol. This approach was initially validated using quantum chemistry calculations to verify the most stable n-pentanol conformation and to obtain C-H and C-C bond dissociation energies. The proposed model has been validated against ignition delay time data, speciation data from a jet-stirred reactor, and laminar flame velocity measurements. Overall, the model shows good agreement with the experiments and permits a detailed discussion of the differences between alcohols and alkanes. © 2012 American Chemical Society.

  15. Mouse models for disorders of mitochondrial fatty acid beta-oxidation.

    Science.gov (United States)

    Schuler, A Michele; Wood, Philip A

    2002-01-01

    Mitochondrial beta-oxidation of fatty acids is vital for energy production in periods of fasting and other metabolic stress. Human patients have been identified with inherited disorders of mitochondrial beta-oxidation of fatty acids with enzyme deficiencies identified at many of the steps in this pathway. Although these patients exhibit a range of disease processes, Reye-like illness (hypoketotic-hypoglycemia, hyperammonemia and fatty liver) and cardiomyopathy are common findings. There have been several mouse models developed to aid in the study of these disease conditions. The characterized mouse models include inherited deficiencies of very long-chain acyl-CoA dehydrogenase, long-chain acyl-CoA dehydrogenase, short-chain acyl-CoA dehydrogenase, mitochondrial trifunctional protein-alpha, and medium-/short-chain hydroxyacyl-CoA dehydrogenase. Mouse mutants developed, but presently incompletely characterized as models, include carnitine palmitoyltransferase-1a and medium-chain acyl-CoA dehydrogenase deficiencies. In general, the mouse models of disorders of mitochondrial fatty acid beta-oxidation have shown clinical signs that include Reye-like syndrome and cardiomyopathy, and many are cold intolerant. It is expected that these mouse models will provide vital contributions in understanding the mechanisms of disease pathogenesis of fatty acid oxidation disorders and the development of appropriate treatments and supportive care.

  16. Modeling selenate adsorption behavior on oxides, clay minerals, and soils using the triple layer model

    Science.gov (United States)

    Selenate adsorption behavior was investigated on amorphous aluminum oxide, amorphous iron oxide, goethite, clay minerals: kaolinites, montmorillonites, illite, and 18 soil samples from Hawaii, and the Southwestern and the Midwestern regions of the US as a function of solution pH. Selenate adsorpti...

  17. Comparison of two lung clearance models based on the dissolution rates of oxidized depleted uranium

    International Nuclear Information System (INIS)

    Crist, K.C.

    1984-10-01

    An in-vitro dissolution study was conducted on two respirable oxidized depleted uranium samples. The dissolution rates generated from this study were then utilized in the International Commission on Radiological Protection Task Group lung clearance model and a lung clearance model proposed by Cuddihy. Predictions from both models based on the dissolution rates of the amount of oxidized depleted uranium that would be cleared to blood from the pulmonary region following an inhalation exposure were compared. It was found that the predictions made by both models differed considerably. The difference between the predictions was attributed to the differences in the way each model perceives the clearance from the pulmonary region. 33 references, 11 figures, 9 tables

  18. Comparison of two lung clearance models based on the dissolution rates of oxidized depleted uranium

    Energy Technology Data Exchange (ETDEWEB)

    Crist, K.C.

    1984-10-01

    An in-vitro dissolution study was conducted on two respirable oxidized depleted uranium samples. The dissolution rates generated from this study were then utilized in the International Commission on Radiological Protection Task Group lung clearance model and a lung clearance model proposed by Cuddihy. Predictions from both models based on the dissolution rates of the amount of oxidized depleted uranium that would be cleared to blood from the pulmonary region following an inhalation exposure were compared. It was found that the predictions made by both models differed considerably. The difference between the predictions was attributed to the differences in the way each model perceives the clearance from the pulmonary region. 33 references, 11 figures, 9 tables.

  19. 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

    , and the present data sup- port recent values for the rate constant. In addition to the current experiments, the mechanism was evaluated against ignition delay time measurements from rapid compression machines and shock tubes. The model was used to analyze the complex dependence of the ignition delay for H 2...... for the reactions HO 2 + OH, OH + OH, and HO 2 +HO 2 were updated based on recent determinations. The modeling pre- dictions were in good agreement with the measurements in the flow reactor. The predicted H 2 oxidation rate was sensitive to the rate of the HO 2 + OH reaction, particularly at lean conditions......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...

  20. Modelling photochemical oxidant formation, transport, deposition and exposure of terrestrial ecosystems.

    Science.gov (United States)

    Fowler, D; Cape, J N; Coyle, M; Smith, R I; Hjellbrekke, A G; Simpson, D; Derwent, R G; Johnson, C E

    1999-01-01

    The chemical processes responsible for production of photochemical oxidants within the troposphere have been the subject of laboratory and field study throughout the last three decades. During the same period, models to simulate the atmospheric chemistry, transport and deposition of ozone (O(3)) from individual urban sources and from regions have been developed. The models differ greatly in the complexity of chemical schemes, in the underlying meteorology and in spatial and temporal resolution. Input information from land use, spatial and temporally disaggregated emission inventories and meteorology have all improved considerably in recent years and are not fully implemented in current models. The development of control strategies in both North America and Europe to close the gaps between current exceedances of environmental limits, guide values, critical levels or loads and full compliance with these limits provides the focus for policy makers and the support agencies for the research. The models represent the only method of testing a range of control options in advance of implementation. This paper describes currently applied models of photochemical oxidant production and transport at global and regional scales and their ability to simulate individual episodes as well as photochemical oxidant climatology. The success of current models in quantifying the exposure of terrestrial surfaces and the population to potentially damaging O(3) concentrations (and dose) is examined. The analysis shows the degree to which the underlying processes and their application within the models limit the quality of the model products.

  1. Numerical modeling of nitrogen oxide emission and experimental verification

    Directory of Open Access Journals (Sweden)

    Szecowka Lech

    2003-12-01

    Full Text Available The results of nitrogen reduction in combustion process with application of primary method are presented in paper. The reduction of NOx emission, by the recirculation of combustion gasses, staging of fuel and of air was investigated, and than the reduction of NOx emission by simultaneous usage of the mentioned above primary method with pulsatory disturbances.The investigations contain numerical modeling of NOx reduction and experimental verification of obtained numerical calculation results.

  2. Chemometrics models for assessment of oxidative stress risk in chrome-electroplating workers.

    Science.gov (United States)

    Zendehdel, Rezvan; Shetab-Boushehri, Seyed Vahid; Azari, Mansoor R; Hosseini, Vajihe; Mohammadi, Hamidreza

    2015-04-01

    Oxidative stress is the main cause of hexavalant chromium-induced damage in chrome electroplating workers. The main goal of this study is toxicity analysis and the possibility of toxicity risk categorizing in the chrome electroplating workers based on oxidative stress parameters as prognostic variables. We assessed blood chromium levels and biomarkers of oxidative stress such as lipid peroxidation, thiol (SH) groups and antioxidant capacity of plasma. Data were subjected to principle component analysis (PCA) and artificial neuronal network (ANN) to obtain oxidative stress pattern for chrome electroplating workers. Blood chromium levels increased from 4.42 ppb to 10.6 ppb. Induction of oxidative stress was observed by increased in lipid peroxidation (22.38 ± 10.47 μM versus 14.74 ± 4.82 μM, p chrome electroplaters. The result showed multivariate modeling can be interpreted as the induced biochemical toxicity in the workers exposed to hexavalent chromium. Different occupation groups were assessed on the basis of risk level of oxidative stress which could further justify proceeding engineering control measures.

  3. Cholesterol photo-oxidation: A chemical reaction network for kinetic modeling.

    Science.gov (United States)

    Barnaba, Carlo; Rodríguez-Estrada, Maria Teresa; Lercker, Giovanni; García, Hugo Sergio; Medina-Meza, Ilce Gabriela

    2016-12-01

    In this work we studied the effect of polyunsaturated fatty acids (PUFAs) methyl esters on cholesterol photo-induced oxidation. The oxidative routes were modeled with a chemical reaction network (CRN), which represents the first application of CRN to the oxidative degradation of a food-related lipid matrix. Docosahexaenoic acid (DHA, T-I), eicosapentaenoic acid (EPA, T-II) and a mixture of both (T-III) were added to cholesterol using hematoporphyrin as sensitizer, and were exposed to a fluorescent lamp for 48h. High amounts of Type I cholesterol oxidation products (COPs) were recovered (epimers 7α- and 7β-OH, 7-keto and 25-OH), as well as 5β,6β-epoxy. Fitting the experimental data with the CRN allowed characterizing the associated kinetics. DHA and EPA exerted different effects on the oxidative process. DHA showed a protective effect to 7-hydroxy derivatives, whereas EPA enhanced side-chain oxidation and 7β-OH kinetic rates. The mixture of PUFAs increased the kinetic rates several fold, particularly for 25-OH. With respect to the control, the formation of β-epoxy was reduced, suggesting potential inhibition in the presence of PUFAs. Copyright © 2016 Elsevier Inc. All rights reserved.

  4. Extending the models for iron and sulfur oxidation in the extreme Acidophile Acidithiobacillus ferrooxidans

    Directory of Open Access Journals (Sweden)

    Holmes David S

    2009-08-01

    Full Text Available Abstract Background Acidithiobacillus ferrooxidans gains energy from the oxidation of ferrous iron and various reduced inorganic sulfur compounds at very acidic pH. Although an initial model for the electron pathways involved in iron oxidation has been developed, much less is known about the sulfur oxidation in this microorganism. In addition, what has been reported for both iron and sulfur oxidation has been derived from different A. ferrooxidans strains, some of which have not been phylogenetically characterized and some have been shown to be mixed cultures. It is necessary to provide models of iron and sulfur oxidation pathways within one strain of A. ferrooxidans in order to comprehend the full metabolic potential of the pangenome of the genus. Results Bioinformatic-based metabolic reconstruction supported by microarray transcript profiling and quantitative RT-PCR analysis predicts the involvement of a number of novel genes involved in iron and sulfur oxidation in A. ferrooxidans ATCC23270. These include for iron oxidation: cup (copper oxidase-like, ctaABT (heme biogenesis and insertion, nuoI and nuoK (NADH complex subunits, sdrA1 (a NADH complex accessory protein and atpB and atpE (ATP synthetase F0 subunits. The following new genes are predicted to be involved in reduced inorganic sulfur compounds oxidation: a gene cluster (rhd, tusA, dsrE, hdrC, hdrB, hdrA, orf2, hdrC, hdrB encoding three sulfurtransferases and a heterodisulfide reductase complex, sat potentially encoding an ATP sulfurylase and sdrA2 (an accessory NADH complex subunit. Two different regulatory components are predicted to be involved in the regulation of alternate electron transfer pathways: 1 a gene cluster (ctaRUS that contains a predicted iron responsive regulator of the Rrf2 family that is hypothesized to regulate cytochrome aa3 oxidase biogenesis and 2 a two component sensor-regulator of the RegB-RegA family that may respond to the redox state of the quinone pool

  5. Sinapic acid prevents hypertension and cardiovascular remodeling in pharmacological model of nitric oxide inhibited rats.

    Science.gov (United States)

    Silambarasan, Thangarasu; Manivannan, Jeganathan; Krishna Priya, Mani; Suganya, Natarajan; Chatterjee, Suvro; Raja, Boobalan

    2014-01-01

    Hypertensive heart disease is a constellation of abnormalities that includes cardiac fibrosis in response to elevated blood pressure, systolic and diastolic dysfunction. The present study was undertaken to examine the effect of sinapic acid on high blood pressure and cardiovascular remodeling. An experimental hypertensive animal model was induced by L-NAME intake on rats. Sinapic acid (SA) was orally administered at a dose of 10, 20 and 40 mg/kg body weight (b.w.). Blood pressure was measured by tail cuff plethysmography system. Cardiac and vascular function was evaluated by Langendorff isolated heart system and organ bath studies, respectively. Fibrotic remodeling of heart and aorta was assessed by histopathologic analyses. Oxidative stress was measured by biochemical assays. mRNA and protein expressions were assessed by RT-qPCR and western blot, respectively. In order to confirm the protective role of SA on endothelial cells through its antioxidant property, we have utilized the in vitro model of H2O2-induced oxidative stress in EA.hy926 endothelial cells. Rats with hypertension showed elevated blood pressure, declined myocardial performance associated with myocardial hypertrophy and fibrosis, diminished vascular response, nitric oxide (NO) metabolites level, elevated markers of oxidative stress (TBARS, LOOH), ACE activity, depleted antioxidant system (SOD, CAT, GPx, reduced GSH), aberrant expression of TGF-β, β-MHC, eNOS mRNAs and eNOS protein. Remarkably, SA attenuated high blood pressure, myocardial, vascular dysfunction, cardiac fibrosis, oxidative stress and ACE activity. Level of NO metabolites, antioxidant system, and altered gene expression were also repaired by SA treatment. Results of in vitro study showed that, SA protects endothelial cells from oxidative stress and enhance the production of NO in a concentration dependent manner. Taken together, these results suggest that SA may have beneficial role in the treatment of hypertensive heart disease by

  6. Sinapic acid prevents hypertension and cardiovascular remodeling in pharmacological model of nitric oxide inhibited rats.

    Directory of Open Access Journals (Sweden)

    Thangarasu Silambarasan

    Full Text Available Hypertensive heart disease is a constellation of abnormalities that includes cardiac fibrosis in response to elevated blood pressure, systolic and diastolic dysfunction. The present study was undertaken to examine the effect of sinapic acid on high blood pressure and cardiovascular remodeling.An experimental hypertensive animal model was induced by L-NAME intake on rats. Sinapic acid (SA was orally administered at a dose of 10, 20 and 40 mg/kg body weight (b.w.. Blood pressure was measured by tail cuff plethysmography system. Cardiac and vascular function was evaluated by Langendorff isolated heart system and organ bath studies, respectively. Fibrotic remodeling of heart and aorta was assessed by histopathologic analyses. Oxidative stress was measured by biochemical assays. mRNA and protein expressions were assessed by RT-qPCR and western blot, respectively. In order to confirm the protective role of SA on endothelial cells through its antioxidant property, we have utilized the in vitro model of H2O2-induced oxidative stress in EA.hy926 endothelial cells.Rats with hypertension showed elevated blood pressure, declined myocardial performance associated with myocardial hypertrophy and fibrosis, diminished vascular response, nitric oxide (NO metabolites level, elevated markers of oxidative stress (TBARS, LOOH, ACE activity, depleted antioxidant system (SOD, CAT, GPx, reduced GSH, aberrant expression of TGF-β, β-MHC, eNOS mRNAs and eNOS protein. Remarkably, SA attenuated high blood pressure, myocardial, vascular dysfunction, cardiac fibrosis, oxidative stress and ACE activity. Level of NO metabolites, antioxidant system, and altered gene expression were also repaired by SA treatment. Results of in vitro study showed that, SA protects endothelial cells from oxidative stress and enhance the production of NO in a concentration dependent manner.Taken together, these results suggest that SA may have beneficial role in the treatment of hypertensive heart

  7. Mitochondrial Alterations and Oxidative Stress in an Acute Transient Mouse Model of Muscle Degeneration

    Science.gov (United States)

    Ramadasan-Nair, Renjini; Gayathri, Narayanappa; Mishra, Sudha; Sunitha, Balaraju; Mythri, Rajeswara Babu; Nalini, Atchayaram; Subbannayya, Yashwanth; Harsha, Hindalahalli Chandregowda; Kolthur-Seetharam, Ullas; Bharath, Muchukunte Mukunda Srinivas

    2014-01-01

    Muscular dystrophies (MDs) and inflammatory myopathies (IMs) are debilitating skeletal muscle disorders characterized by common pathological events including myodegeneration and inflammation. However, an experimental model representing both muscle pathologies and displaying most of the distinctive markers has not been characterized. We investigated the cardiotoxin (CTX)-mediated transient acute mouse model of muscle degeneration and compared the cardinal features with human MDs and IMs. The CTX model displayed degeneration, apoptosis, inflammation, loss of sarcolemmal complexes, sarcolemmal disruption, and ultrastructural changes characteristic of human MDs and IMs. Cell death caused by CTX involved calcium influx and mitochondrial damage both in murine C2C12 muscle cells and in mice. Mitochondrial proteomic analysis at the initial phase of degeneration in the model detected lowered expression of 80 mitochondrial proteins including subunits of respiratory complexes, ATP machinery, fatty acid metabolism, and Krebs cycle, which further decreased in expression during the peak degenerative phase. The mass spectrometry (MS) data were supported by enzyme assays, Western blot, and histochemistry. The CTX model also displayed markers of oxidative stress and a lowered glutathione reduced/oxidized ratio (GSH/GSSG) similar to MDs, human myopathies, and neurogenic atrophies. MS analysis identified 6 unique oxidized proteins from Duchenne muscular dystrophy samples (n = 6) (versus controls; n = 6), including two mitochondrial proteins. Interestingly, these mitochondrial proteins were down-regulated in the CTX model thereby linking oxidative stress and mitochondrial dysfunction. We conclude that mitochondrial alterations and oxidative damage significantly contribute to CTX-mediated muscle pathology with implications for human muscle diseases. PMID:24220031

  8. Effects of Photobiomodulation Therapy on Oxidative Stress in Muscle Injury Animal Models: A Systematic Review

    Directory of Open Access Journals (Sweden)

    Solange Almeida dos Santos

    2017-01-01

    Full Text Available This systematic review was performed to identify the role of photobiomodulation therapy on experimental muscle injury models linked to induce oxidative stress. EMBASE, PubMed, and CINAHL were searched for studies published from January 2006 to January 2016 in the areas of laser and oxidative stress. Any animal model using photobiomodulation therapy to modulate oxidative stress was included in analysis. Eight studies were selected from 68 original articles targeted on laser irradiation and oxidative stress. Articles were critically assessed by two independent raters with a structured tool for rating the research quality. Although the small number of studies limits conclusions, the current literature indicates that photobiomodulation therapy can be an effective short-term approach to reduce oxidative stress markers (e.g., thiobarbituric acid-reactive and to increase antioxidant substances (e.g., catalase, glutathione peroxidase, and superoxide dismutase. However, there is a nonuniformity in the terminology used to describe the parameters and dose for low-level laser treatment.

  9. Endothelin receptor antagonist attenuates oxidative stress in a neonatal sepsis piglet model.

    Science.gov (United States)

    Goto, Tatenobu; Hussein, Mohamed Hamed; Kato, Shin; Daoud, Ghada Abdel-Hamid; Kato, Takenori; Sugiura, Takahiro; Kakita, Hiroki; Nobata, Masanori; Kamei, Michi; Mizuno, Haruo; Imai, Masaki; Ito, Tetsuya; Kato, Ineko; Suzuki, Satoshi; Okada, Noriko; Togari, Hajime; Okada, Hidechika

    2012-12-01

    Oxidative stress (oxidant-antioxidant imbalance) plays an important role in the pathophysiology of neonatal sepsis. This study evaluated whether an antisense peptide endothelin receptor antagonist, ETR-P1/fl, could attenuate oxidative stress in a neonatal sepsis model. A total of 18 3-d-old piglets were anesthetized and mechanically ventilated. Six piglets received cecal ligation and perforation (CLP group) for induction of sepsis. Six piglets also received continuous infusion (0.05 mg/kg/h) of ETR-P1/fl 30 min after CLP (ETR-P1/fl group). Six piglets received a sham operation. Serum total hydroperoxide (TH), biological antioxidant potentials (BAPs), oxidative stress index (OSI, calculated as TH/BAP), interleukin (IL)-6, serum glutamic oxaloacetic transaminase (GOT), and creatinine were measured before CLP and at 1, 3, and 6 h after CLP. CLP evoked a state of shock resulting in elevated TH, OSI, and IL-6 levels. ETR-P1/fl administration after CLP resulted in lower serum TH at 1 and 3 h after CLP, OSI at 1 and 3 h after CLP, IL-6 at 1 and 3 h after CLP, and GOT at 3 and 6 h after CLP as compared with the CLP group. ETR-P1/fl treatment significantly attenuated the elevation of serum oxidative stress markers (TH and OSI), IL-6, and GOT in a progressive neonatal sepsis CLP model.

  10. Oxidative stress in a rat model of cotton smoke inhalation-induced ...

    African Journals Online (AJOL)

    Background: Smoke inhalation injury refers to airway and lung parenchyma injury and general chemical damage caused by inhaling toxic gases and substances. The aim of this study was to explore the oxidative stress mechanism of cotton smoke inhalation-induced pulmonary injury in a rat model. Materials and Methods: ...

  11. NITROUS OXIDE EMISSIONS FROM SOUTHERN HIGH PLAINS BEEF CATTLE FEEDYARDS: MEASUREMENT AND MODELING

    Science.gov (United States)

    Predictive models for nitrous oxide emission are crucial for assessing the greenhouse gas footprint of beef cattle production. The Texas Panhandle produces approximately 42% of finished beef in the U.S. and cattle production is estimated to contribute 8 Tg carbon dioxide equivalents from nitrous oxi...

  12. Characterization of subcritical water oxidation with in situ monitoring and self-modeling curve resolution

    International Nuclear Information System (INIS)

    Gemperline, Paul J.; Yang Yu; Bian Zhihui

    2003-01-01

    In this paper, a subcritical water oxidation (SBWO) process was monitored using self-modeling curve resolution (SMCR) of in situ UV-Vis measurements to estimate time-dependant composition profiles of reactants, intermediates and products. A small laboratory scale reactor with UV-Vis fiber-optic probes and a flow cell was used to demonstrate the usefulness of SMCR for monitoring the destruction of model compounds phenol, benzoic acid, and aniline in a dilute aqueous solutions. Hydrogen peroxide was used as the oxidizing reagent at moderate temperature (150-250 deg. C) and pressure (60-90 atm) in a single phase. By use of in situ monitoring, reaction times were easily determined and conditions for efficient oxidations were easily diagnosed without the need for time consuming off-line reference measurements. For selected runs, the destruction of the model compound was confirmed by gas chromatography and chemical oxygen demand (COD) measurements. Suspected intermediate oxidation products were easily detected by the use of UV-Vis spectrometry and self-modeling curve resolution, but could not be detected by gas chromatography

  13. Quantitative analysis of anaerobic oxidation of methane (AOM) in marine sediments: a modeling perspective

    NARCIS (Netherlands)

    Regnier, P.; Dale, A.W.; Arndt, S.; LaRowe, D.E.; Mogollon, J.M.; Van Cappellen, P.

    2011-01-01

    Recent developments in the quantitativemodeling of methane dynamics and anaerobic oxidation of methane (AOM) in marine sediments are critically reviewed. The first part of the review begins with a comparison of alternative kinetic models for AOM. The roles of bioenergetic limitations, intermediate

  14. Manipulation of nitric oxide in an animal model of acute liver injury ...

    African Journals Online (AJOL)

    We evaluated the impact of altering nitric oxide release on acute liver injury, the associated gut injury and bacterial translocation, at different time intervals. Methods: An acute rat liver injury model induced by D-galactosamine was used. Sprague Dawley rats were divided into four main groups: normal control, acute liver ...

  15. A model for the release of low-volatility fission products in oxidizing conditions

    International Nuclear Information System (INIS)

    Cox, D.S.; Hunt, C.E.L.; Liu, Z.; Keller, N.A.; Barrand, R.D.; O'Connor, R.F.

    1991-07-01

    A thermodynamic and kinetic model has been developed for calculating low-volatility fission-product releases from UO 2 at high temperatures in oxidizing conditions. Volatilization of the UO 2 matrix is assumed to be the rate controlling process. Oxidation kinetics of the UO 2 are modelled by either interfacial rate control, gas phase oxidant transport control, or solid-state diffusion of oxygen. The vapour pressure of UO 3 in equilibrium with the oxidizing fuel is calculated from thermodynamic data, and volatilization rates are determined using a model for forced convective mass transport. Low-volatility fission-product releases are calculated from the volume of vapourized fuel. Model calculations are conservative compared to experimental data for Zr, La, Ce and Nb fission-product releases from irradiated UO 2 exposed to air at 1973-2350 K. The implications of this conservatism are discussed in terms of possible rate control by processes other than convective mass transport of UO 3 . Coefficients for effective surface area (based on experimental data) and for heterogeneous rate controlling reaction kinetics are introduced to facilitate agreement between calculations and the experimental data.

  16. Experimental and Kinetic Modeling Study of Methanol Ignition and Oxidation at High Pressure

    DEFF Research Database (Denmark)

    Aranda, V.; Christensen, J. M.; Alzueta, Maria

    2013-01-01

    the conditions studied, the onset temperature for methanol oxidation was not dependent on the stoichiometry, whereas increasing pressure shifted the ignition temperature toward lower values. Model predictions of the present experimental results, as well as rapid compression machine data from the literature, were...

  17. Land use regression modelling estimating nitrogen oxides exposure in industrial south Durban, South Africa.

    NARCIS (Netherlands)

    Muttoo, Sheena; Ramsay, Lisa; Brunekreef, Bert; Beelen, Rob; Meliefste, Kees; Naidoo, Rajen N

    2018-01-01

    The South Durban (SD) area of Durban, South Africa, has a history of air pollution issues due to the juxtaposition of low-income communities with industrial areas. This study used measurements of oxides of nitrogen (NOx) to develop a land use regression (LUR) model to explain the spatial variation

  18. Oxidative stress contributes to outcome severity in a Drosophila melanogaster model of classic galactosemia

    Directory of Open Access Journals (Sweden)

    Patricia P. Jumbo-Lucioni

    2013-01-01

    Classic galactosemia is a genetic disorder that results from profound loss of galactose-1P-uridylyltransferase (GALT. Affected infants experience a rapid escalation of potentially lethal acute symptoms following exposure to milk. Dietary restriction of galactose prevents or resolves the acute sequelae; however, many patients experience profound long-term complications. Despite decades of research, the mechanisms that underlie pathophysiology in classic galactosemia remain unclear. Recently, we developed a Drosophila melanogaster model of classic galactosemia and demonstrated that, like patients, GALT-null Drosophila succumb in development if exposed to galactose but live if maintained on a galactose-restricted diet. Prior models of experimental galactosemia have implicated a possible association between galactose exposure and oxidative stress. Here we describe application of our fly genetic model of galactosemia to the question of whether oxidative stress contributes to the acute galactose sensitivity of GALT-null animals. Our first approach tested the impact of pro- and antioxidant food supplements on the survival of GALT-null and control larvae. We observed a clear pattern: the oxidants paraquat and DMSO each had a negative impact on the survival of mutant but not control animals exposed to galactose, and the antioxidants vitamin C and α-mangostin each had the opposite effect. Biochemical markers also confirmed that galactose and paraquat synergistically increased oxidative stress on all cohorts tested but, interestingly, the mutant animals showed a decreased response relative to controls. Finally, we tested the expression levels of two transcripts responsive to oxidative stress, GSTD6 and GSTE7, in mutant and control larvae exposed to galactose and found that both genes were induced, one by more than 40-fold. Combined, these results implicate oxidative stress and response as contributing factors in the acute galactose sensitivity of GALT-null Drosophila and, by

  19. Acidithiobacillus caldus sulfur oxidation model based on transcriptome analysis between the wild type and sulfur oxygenase reductase defective mutant.

    Directory of Open Access Journals (Sweden)

    Linxu Chen

    Full Text Available Acidithiobacillus caldus (A. caldus is widely used in bio-leaching. It gains energy and electrons from oxidation of elemental sulfur and reduced inorganic sulfur compounds (RISCs for carbon dioxide fixation and growth. Genomic analyses suggest that its sulfur oxidation system involves a truncated sulfur oxidation (Sox system (omitting SoxCD, non-Sox sulfur oxidation system similar to the sulfur oxidation in A. ferrooxidans, and sulfur oxygenase reductase (SOR. The complexity of the sulfur oxidation system of A. caldus generates a big obstacle on the research of its sulfur oxidation mechanism. However, the development of genetic manipulation method for A. caldus in recent years provides powerful tools for constructing genetic mutants to study the sulfur oxidation system.An A. caldus mutant lacking the sulfur oxygenase reductase gene (sor was created and its growth abilities were measured in media using elemental sulfur (S(0 and tetrathionate (K(2S(4O(6 as the substrates, respectively. Then, comparative transcriptome analysis (microarrays and real-time quantitative PCR of the wild type and the Δsor mutant in S(0 and K(2S(4O(6 media were employed to detect the differentially expressed genes involved in sulfur oxidation. SOR was concluded to oxidize the cytoplasmic elemental sulfur, but could not couple the sulfur oxidation with the electron transfer chain or substrate-level phosphorylation. Other elemental sulfur oxidation pathways including sulfur diooxygenase (SDO and heterodisulfide reductase (HDR, the truncated Sox pathway, and the S(4I pathway for hydrolysis of tetrathionate and oxidation of thiosulfate in A. caldus are proposed according to expression patterns of sulfur oxidation genes and growth abilities of the wild type and the mutant in different substrates media.An integrated sulfur oxidation model with various sulfur oxidation pathways of A. caldus is proposed and the features of this model are summarized.

  20. Acidithiobacillus caldus sulfur oxidation model based on transcriptome analysis between the wild type and sulfur oxygenase reductase defective mutant.

    Science.gov (United States)

    Chen, Linxu; Ren, Yilin; Lin, Jianqun; Liu, Xiangmei; Pang, Xin; Lin, Jianqiang

    2012-01-01

    Acidithiobacillus caldus (A. caldus) is widely used in bio-leaching. It gains energy and electrons from oxidation of elemental sulfur and reduced inorganic sulfur compounds (RISCs) for carbon dioxide fixation and growth. Genomic analyses suggest that its sulfur oxidation system involves a truncated sulfur oxidation (Sox) system (omitting SoxCD), non-Sox sulfur oxidation system similar to the sulfur oxidation in A. ferrooxidans, and sulfur oxygenase reductase (SOR). The complexity of the sulfur oxidation system of A. caldus generates a big obstacle on the research of its sulfur oxidation mechanism. However, the development of genetic manipulation method for A. caldus in recent years provides powerful tools for constructing genetic mutants to study the sulfur oxidation system. An A. caldus mutant lacking the sulfur oxygenase reductase gene (sor) was created and its growth abilities were measured in media using elemental sulfur (S(0)) and tetrathionate (K(2)S(4)O(6)) as the substrates, respectively. Then, comparative transcriptome analysis (microarrays and real-time quantitative PCR) of the wild type and the Δsor mutant in S(0) and K(2)S(4)O(6) media were employed to detect the differentially expressed genes involved in sulfur oxidation. SOR was concluded to oxidize the cytoplasmic elemental sulfur, but could not couple the sulfur oxidation with the electron transfer chain or substrate-level phosphorylation. Other elemental sulfur oxidation pathways including sulfur diooxygenase (SDO) and heterodisulfide reductase (HDR), the truncated Sox pathway, and the S(4)I pathway for hydrolysis of tetrathionate and oxidation of thiosulfate in A. caldus are proposed according to expression patterns of sulfur oxidation genes and growth abilities of the wild type and the mutant in different substrates media. An integrated sulfur oxidation model with various sulfur oxidation pathways of A. caldus is proposed and the features of this model are summarized.

  1. Modeling nitrous oxide production during biological nitrogen removal via nitrification and denitrification: extensions to the general ASM models.

    Science.gov (United States)

    Ni, Bing-Jie; Ruscalleda, Maël; Pellicer-Nàcher, Carles; Smets, Barth F

    2011-09-15

    Nitrous oxide (N(2)O) can be formed during biological nitrogen (N) removal processes. In this work, a mathematical model is developed that describes N(2)O production and consumption during activated sludge nitrification and denitrification. The well-known ASM process models are extended to capture N(2)O dynamics during both nitrification and denitrification in biological N removal. Six additional processes and three additional reactants, all involved in known biochemical reactions, have been added. The validity and applicability of the model is demonstrated by comparing simulations with experimental data on N(2)O production from four different mixed culture nitrification and denitrification reactor study reports. Modeling results confirm that hydroxylamine oxidation by ammonium oxidizers (AOB) occurs 10 times slower when NO(2)(-) participates as final electron acceptor compared to the oxic pathway. Among the four denitrification steps, the last one (N(2)O reduction to N(2)) seems to be inhibited first when O(2) is present. Overall, N(2)O production can account for 0.1-25% of the consumed N in different nitrification and denitrification systems, which can be well simulated by the proposed model. In conclusion, we provide a modeling structure, which adequately captures N(2)O dynamics in autotrophic nitrification and heterotrophic denitrification driven biological N removal processes and which can form the basis for ongoing refinements.

  2. An Abnormal Nitric Oxide Metabolism Contributes to Brain Oxidative Stress in the Mouse Model for the Fragile X Syndrome, a Possible Role in Intellectual Disability

    Directory of Open Access Journals (Sweden)

    Elena Lima-Cabello

    2016-01-01

    Full Text Available Background. Fragile X syndrome is the most common genetic cause of mental disability. Although many research has been performed, the mechanism underlying the pathogenesis is unclear and needs further investigation. Oxidative stress played major roles in the syndrome. The aim was to investigate the nitric oxide metabolism, protein nitration level, the expression of NOS isoforms, and furthermore the activation of the nuclear factor NF-κB-p65 subunit in different brain areas on the fragile X mouse model. Methods. This study involved adult male Fmr1-knockout and wild-type mice as controls. We detected nitric oxide metabolism and the activation of the nuclear factor NF-κBp65 subunit, comparing the mRNA expression and protein content of the three NOS isoforms in different brain areas. Results. Fmr1-KO mice showed an abnormal nitric oxide metabolism and increased levels of protein tyrosine nitrosylation. Besides that, nuclear factor NF-κB-p65 and inducible nitric oxide synthase appeared significantly increased in the Fmr1-knockout mice. mRNA and protein levels of the neuronal nitric oxide synthase appeared significantly decreased in the knockout mice. However, the epithelial nitric oxide synthase isoform displayed no significant changes. Conclusions. These data suggest the potential involvement of an abnormal nitric oxide metabolism in the pathogenesis of the fragile X syndrome.

  3. An Abnormal Nitric Oxide Metabolism Contributes to Brain Oxidative Stress in the Mouse Model for the Fragile X Syndrome, a Possible Role in Intellectual Disability

    Science.gov (United States)

    Lima-Cabello, Elena; Garcia-Guirado, Francisco; Calvo-Medina, Rocio; el Bekay, Rajaa; Perez-Costillas, Lucia; Quintero-Navarro, Carolina; Sanchez-Salido, Lourdes

    2016-01-01

    Background. Fragile X syndrome is the most common genetic cause of mental disability. Although many research has been performed, the mechanism underlying the pathogenesis is unclear and needs further investigation. Oxidative stress played major roles in the syndrome. The aim was to investigate the nitric oxide metabolism, protein nitration level, the expression of NOS isoforms, and furthermore the activation of the nuclear factor NF-κB-p65 subunit in different brain areas on the fragile X mouse model. Methods. This study involved adult male Fmr1-knockout and wild-type mice as controls. We detected nitric oxide metabolism and the activation of the nuclear factor NF-κBp65 subunit, comparing the mRNA expression and protein content of the three NOS isoforms in different brain areas. Results. Fmr1-KO mice showed an abnormal nitric oxide metabolism and increased levels of protein tyrosine nitrosylation. Besides that, nuclear factor NF-κB-p65 and inducible nitric oxide synthase appeared significantly increased in the Fmr1-knockout mice. mRNA and protein levels of the neuronal nitric oxide synthase appeared significantly decreased in the knockout mice. However, the epithelial nitric oxide synthase isoform displayed no significant changes. Conclusions. These data suggest the potential involvement of an abnormal nitric oxide metabolism in the pathogenesis of the fragile X syndrome. PMID:26788253

  4. An Abnormal Nitric Oxide Metabolism Contributes to Brain Oxidative Stress in the Mouse Model for the Fragile X Syndrome, a Possible Role in Intellectual Disability.

    Science.gov (United States)

    Lima-Cabello, Elena; Garcia-Guirado, Francisco; Calvo-Medina, Rocio; el Bekay, Rajaa; Perez-Costillas, Lucia; Quintero-Navarro, Carolina; Sanchez-Salido, Lourdes; de Diego-Otero, Yolanda

    2016-01-01

    Fragile X syndrome is the most common genetic cause of mental disability. Although many research has been performed, the mechanism underlying the pathogenesis is unclear and needs further investigation. Oxidative stress played major roles in the syndrome. The aim was to investigate the nitric oxide metabolism, protein nitration level, the expression of NOS isoforms, and furthermore the activation of the nuclear factor NF-κB-p65 subunit in different brain areas on the fragile X mouse model. This study involved adult male Fmr1-knockout and wild-type mice as controls. We detected nitric oxide metabolism and the activation of the nuclear factor NF-κBp65 subunit, comparing the mRNA expression and protein content of the three NOS isoforms in different brain areas. Fmr1-KO mice showed an abnormal nitric oxide metabolism and increased levels of protein tyrosine nitrosylation. Besides that, nuclear factor NF-κB-p65 and inducible nitric oxide synthase appeared significantly increased in the Fmr1-knockout mice. mRNA and protein levels of the neuronal nitric oxide synthase appeared significantly decreased in the knockout mice. However, the epithelial nitric oxide synthase isoform displayed no significant changes. These data suggest the potential involvement of an abnormal nitric oxide metabolism in the pathogenesis of the fragile X syndrome.

  5. Thermodynamic parameters of oxides by the example of periclase in representations of the equilibrium model

    Science.gov (United States)

    Maevskii, K. K.; Kinelovskii, S. A.

    2017-12-01

    The results of numerical modeling of thermodynamic parameters of oxides are presented by the example of periclase MgO and its mixtures under shock wave loading. The mixture of components experiencing the phase transition is investigated: quartz, SiO2, silicon nitride Si3N4, aluminum nitride AlN. The calculation results obtained by thermodynamic equilibrium component (TEC) models are compared with both the experimental data and the simulation results obtained by other authors.

  6. Experimental and Kinetic Modeling Study of C2H2Oxidation at High Pressure

    DEFF Research Database (Denmark)

    Lopez, Jorge Gimenez; Rasmussen, Christian Tihic; Hashemi, Hamid

    2016-01-01

    A detailed chemical kinetic model for oxidation of acetylene at intermediate temperatures and high pressure has been developed and evaluated experimentally. The rate coefficients for the reactions of C2H2 with HO2 and O2 were investigated, based on the recent analysis of the potential energy...... vinyl (reducing conditions) or with OH to form a CHCHOH adduct (stoichiometric to lean conditions). Both C2H3 and CHCHOH then react primarily with O2. The CHCHOH + O2 reaction leads to formation of significant amounts of glyoxal (OCHCHO) and formic acid (HOCHO), and the oxidation chemistry...

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

    DEFF Research Database (Denmark)

    Glarborg, Peter; Marshall, Paul

    2017-01-01

    constants for HNC + O2 and HNC + OH, it is possible to reconcile the modeling issues and provide a satisfactory prediction of a wide range of experimental results on HCN oxidation. In the burned gases of fuel-rich flames, HCN and the CN radical are partially equilibrated and the sequence HCN →+M HNC →+OH...... HNCO is the major consumption path for HCN. Under lean conditions, HNC is shown to be less important than indicated by the early work by Lin and co-workers, but it acts to accelerate HCN oxidation and promotes the formation of HNCO....

  8. Recent advances in mathematical modeling of nitrous oxides emissions from wastewater treatment processes.

    Science.gov (United States)

    Ni, Bing-Jie; Yuan, Zhiguo

    2015-12-15

    Nitrous oxide (N2O) can be emitted from wastewater treatment contributing to its greenhouse gas footprint significantly. Mathematical modeling of N2O emissions is of great importance toward the understanding and reduction of the environmental impact of wastewater treatment systems. This article reviews the current status of the modeling of N2O emissions from wastewater treatment. The existing mathematical models describing all the known microbial pathways for N2O production are reviewed and discussed. These included N2O production by ammonia-oxidizing bacteria (AOB) through the hydroxylamine oxidation pathway and the AOB denitrification pathway, N2O production by heterotrophic denitrifiers through the denitrification pathway, and the integration of these pathways in single N2O models. The calibration and validation of these models using lab-scale and full-scale experimental data is also reviewed. We conclude that the mathematical modeling of N2O production, while is still being enhanced supported by new knowledge development, has reached a maturity that facilitates the estimation of site-specific N2O emissions and the development of mitigation strategies for a wastewater treatment plant taking into the specific design and operational conditions of the plant. Copyright © 2015 Elsevier Ltd. All rights reserved.

  9. Methanol oxidation at platinum electrodes in acid solution: comparison between model and real catalysts

    Directory of Open Access Journals (Sweden)

    A. V. TRIPKOVIC

    2006-12-01

    Full Text Available Methanol oxidation in acid solution was studied at platinum single crystals, Pt(hkl, as the model catalyst, and at nanostructural platinum supported on high surface area carbon, Pt/C, as the real catalyst. The linear extrapolation method was used to determine the beginning of hydroxyl anion adsorption. Structural sensitivity of the adsorption was proved and a correlation with the onset of the methanol oxidation current was established at all catalysts. Bisulfate and chloride anions were found to decrease the methanol oxidation rate, but probably did not influence the reaction parth. The specific activity for the reaction increased in the sequence Pt(110 < Pt/C < Pt(111, suggesting that the activity of the supported Pt catalyst can be correlated with the activities of the dominating crystal planes on its surface.

  10. Oxidation of organics in water in microfluidic electrochemical reactors: Theoretical model and experiments

    International Nuclear Information System (INIS)

    Scialdone, Onofrio; Guarisco, Chiara; Galia, Alessandro

    2011-01-01

    The electrochemical oxidation of organics in water performed in micro reactors on boron doped diamond (BDD) anode was investigated both theoretically and experimentally in order to find the influence of various operative parameters on the conversion and the current efficiency CE of the process. The electrochemical oxidation of formic acid (FA) was selected as a model case. High conversions for a single passage of the electrolytic solution inside the cell were obtained by operating with proper residence times and low distances between cathode and anode. The effect of initial concentration, flow rate and current density was investigated in detail. Theoretical predictions were in very good agreement with experimental results for both mass transfer control, oxidation reaction control and mixed kinetic regimes in spite of the fact that no adjustable parameters was used. Mass transfer process was successfully modelled by considering for simplicity a constant Sh number (e.g., a constant mass transfer coefficient k m ) for a process performed with no high values of the current intensity to minimize the effect of the gas bubbling on the flowdynamic pattern. For mixed kinetic regimes, two different modelling approaches were used. In the first one, the oxidation of organics at BDD was assumed to be mass transfer controlled and to occur with an intrinsic 100% CE when applied current density is higher than the limiting current density. In the second case, the CE of the process was modelled assuming that the competition between organic and water oxidation depends only on the electrodic material and on the nature and the concentration of the organic. In the latter case a better agreement between experimental data and theoretical predictions was observed.

  11. Modelling the effect of oxide fuel fracturing on the mechanical behaviour of fuel rods

    International Nuclear Information System (INIS)

    Helfer, T.; Garcia, P.; Ricaud, J.M.; Plancq, D.; Sidoroff, F.; Bernard, L.

    2005-01-01

    Computing stress and strain fields in fuel pellets is essential to modelling the in-pile behaviour of PWR fuel rods, especially under pellet-cladding interaction conditions. Fuel cracking occurs immediately after reactor start-up and is effective in relaxing stresses in the pellet. It is therefore important that the brittle behaviour of oxide fuels be modelled. A first attempt to take into account fuel cracking involved describing radial and axial fuel cracks in the pellet through a phenomenological modification of Hooke's law. A description of the model is given along with its two-dimensional extension applied to axisymmetrical fuel pellet simulations. The first results pertaining to this model are discussed. Another approach to modelling the damage to pellets induced by cracking involves the use of so-called cohesive models. These models describe the progressive loss of cohesion of the material in the damaged area ahead of the crack tip. A short review of these models is presented. (authors)

  12. Oxidative Damage Compromises Energy Metabolism in the Axonal Degeneration Mouse Model of X-Adrenoleukodystrophy

    Science.gov (United States)

    Galino, Jorge; Ruiz, Montserrat; Fourcade, Stéphane; Schlüter, Agatha; López-Erauskin, Jone; Guilera, Cristina; Jove, Mariona; Naudi, Alba; García-Arumí, Elena; Andreu, Antoni L.; Starkov, Anatoly A.; Pamplona, Reinald; Ferrer, Isidre; Portero-Otin, Manuel

    2011-01-01

    Abstract Aims Chronic metabolic impairment and oxidative stress are associated with the pathogenesis of axonal dysfunction in a growing number of neurodegenerative conditions. To investigate the intertwining of both noxious factors, we have chosen the mouse model of adrenoleukodystrophy (X-ALD), which exhibits axonal degeneration in spinal cords and motor disability. The disease is caused by loss of function of the ABCD1 transporter, involved in the import and degradation of very long-chain fatty acids (VLCFA) in peroxisomes. Oxidative stress due to VLCFA excess appears early in the neurodegenerative cascade. Results In this study, we demonstrate by redox proteomics that oxidative damage to proteins specifically affects five key enzymes of glycolysis and TCA (Tricarboxylic acid) cycle in spinal cords of Abcd1− mice and pyruvate kinase in human X-ALD fibroblasts. We also show that NADH and ATP levels are significantly diminished in these samples, together with decrease of pyruvate kinase activities and GSH levels, and increase of NADPH. Innovation Treating Abcd1− mice with the antioxidants N-acetylcysteine and α-lipoic acid (LA) prevents protein oxidation; preserves NADH, NADPH, ATP, and GSH levels; and normalizes pyruvate kinase activity, which implies that oxidative stress provoked by VLCFA results in bioenergetic dysfunction, at a presymptomatic stage. Conclusion Our results provide mechanistic insight into the beneficial effects of antioxidants and enhance the rationale for translation into clinical trials for X-adrenoleukodystrophy. Antioxid. Redox Signal. 15, 2095–2107. PMID:21453200

  13. Titanium oxide modeling and design for innovative biomedical surfaces: a concise review.

    Science.gov (United States)

    De Nardo, Luigi; Raffaini, Giuseppina; Ebramzadeh, Edward; Ganazzoli, Fabio

    2012-09-01

    The natural oxide layer on implantable alloys insulates the reactive underlying metal from the physiological environment, preventing substrate corrosion and device failure. This type of oxide film has had a major role in the minimization of functional failure and toxic response after implantation in the first generation biomaterials. Recent advances in theoretical, computational, and experimental surface engineering tools provide the foundation for the design of novel devices with improved performances in this regard based on conventional implantable metal alloys. An increasing number of technologies provide the possibility of tailoring chemico-physical and morphological parameters of the surface oxide layers. For some applications, such as dental implants, surface modifications result in substantial innovation and economic success. However, the selection of novel surfaces is in general based on experimental studies and has a limited theoretical and computational foundation. In this review, we offer a perspective analysis of the correlation between theoretical studies and chemical surface modification technologies, with a special emphasis on titanium oxide on Ti alloys. Theoretical approaches for the surface behavior at an atomistic level of description are presented, together with some adsorption studies on a rutile surface. The role of chemical and electrochemical surface modification technologies in modifying the TiO(2) structure, morphology, and chemistry to tailor in vivo biological response is then briefly reviewed. Finally, we discuss the role of surface modeling as a powerful design tool for a new generation of implantable devices in which metal oxide surface can be tuned to yield specific biological response.

  14. Improved stratospheric atmosphere forecasts in the general circulation model through a methane oxidation parametrization

    Science.gov (United States)

    Wang, S.; Jun, Z.

    2017-12-01

    Climatic characteristics of tropical stratospheric methane have been well researched using various satellite data, and numerical simulations have furtherly conducted using chemical climatic models, while the impact of stratospheric methane oxidation on distribution of water vapor is not paid enough attention in general circulation models. Simulated values of water vapour in the tropical upper stratosphere, and throughout much of the extratropical stratosphere, were too low. Something must be done to remedy this deficiency in order to producing realistic stratospheric water vapor using a general circulation model including the whole stratosphere. Introduction of a simple parametrization of the upper-stratospheric moisture source due to methane oxidation and a sink due to photolysis in the mesosphere was conducted. Numerical simulations and analysis of the influence of stratospheric methane on the prediction of tropical stratospheric moisture and temperature fields were carried out. This study presents the advantages of methane oxidation parametrization in producing a realistic distribution of water vapour in the tropical stratosphere and analyzes the impact of methane chemical process on the general circulation model using two storm cases including a heavy rain in South China and a typhoon caused tropical storm.It is obvious that general circulation model with methane oxidation parametrization succeeds in simulating the water vapor and temperature in stratosphere. The simulating rain center value of contrast experiment is increased up to 10% than that of the control experiment. Introduction of methane oxidation parametrization has modified the distribution of water vapour and then producing a broadly realistic distribution of temperature. Objective weather forecast verifications have been performed using simulating results of one month, which demonstrate somewhat positive effects on the model skill. There is a certain extent impact of methane oxidation

  15. Reliability of thickness of oxide layer of stainless steels with chromium using cellular automaton model

    International Nuclear Information System (INIS)

    Lan, K. C.; Chen, Y.; Yu, G. P.; Hung, T. C.

    2012-01-01

    A cellular automaton (CA) model based on the stochastic approach was proposed to simulate the process of oxidation and corrosion of stainless steels with different contents of chromium in-flowing lead bismuth eutectic (LBE). Chromium is a crucial alloying element added in stainless steels and nickel based alloys which have been proposed to be used in advanced nuclear reactors to improve resistance of the oxidation and corrosion. To verify the reliability of the thickness of the oxide layer by CA model, the influence of the stochastic character on the simulating results was investigated as changing parameter of chromium content of structure material in this study. Ten independent simulations were run for each specific environment. A stable and reasonable results were obtained according to the chi-square of goodness-of-fit test, the chi-square of the thickness of oxide layer for each case were significant smaller than critical chi-square value with a confidence level of 95% (Χ 2 α, v = Χ 2 0.05,9 = 16.92). (authors)

  16. Oxidation of elemental mercury in the atmosphere; Constraints imposed by global scale modelling

    Energy Technology Data Exchange (ETDEWEB)

    Bergan, Torbjoern; Rodhe, Henning [Stockholm Univ. (Sweden). Dept. of Meteorology

    2000-05-01

    Based on the global mercury model published by Bergan et al. (1999), we present here further results from simulations where the central theme has been to evaluate the role of ozone and the hydroxyl radical as possible gas phase oxidants for the oxidation of elemental mercury in the atmosphere. The magnitude of natural and man-made mercury emissions are taken from recent literature estimates and the flux from land areas is assumed to vary by season. We consider only two mercury reservoirs, elemental mercury, Hg{sup 0}, and the more soluble divalent form, Hgll. Wet and dry deposition of Hgll is explicitly treated. Applying monthly mean fields of ozone for the oxidation of gas phase Hg{sup 0} and using the reaction rate by Hall (1995) yields a global transformation of Hg{sup 0} to Hgll which is too slow to keep the simulated concentration of Hg{sup 0} near observed values. This shows that there are additional important removal processes for Hg{sup 0} or that the reaction rate proposed by Hall (1995) is too slow. A simulation in which the oxidation rate was artificially increased, so that the global turn-over time of Hg{sup 0} was one year and the simulated average concentration of Hg{sup 0} was realistic, produced latitudinal and seasonal variations in Hg{sup 0} that did not support the hypothesis that gas phase reaction with O{sub 3} is the major oxidation process for Hg{sup 0}. Recent studies indicate that OH may be an important gas phase oxidant for Hg{sup 0}. Using OH as the oxidant and applying the preliminary oxidation rate by Sommar et al. (1999) gave an unrealistically large removal of Hg{sup 0} from the atmosphere. From calculations using a slower reaction rate, corresponding to a turn-over time of Hg{sup 0} of one year, we calculated concentrations of both Hg{sup 0} in surface air and Hgll in precipitation which correspond, both in magnitude and temporal variation, to seasonal observations in Europe and North America. This result supports the suggestion that

  17. Estimating global nitrous oxide emissions by lichens and bryophytes with a process-based productivity model

    Science.gov (United States)

    Porada, Philipp; Pöschl, Ulrich; Kleidon, Axel; Beer, Christian; Weber, Bettina

    2017-04-01

    Lichens and bryophytes have been shown to release significant amounts of nitrous oxide (N2O), which is a strong greenhouse gas and atmospheric ozone - depleting agent. Relative contributions of lichens and bryophytes to nitrous oxide emissions are largest in dryland and tundra regions, with potential implications for the nitrogen balance of these ecosystems. So far, this estimate is based on large-scale values of net primary productivity of lichens and bryophytes, which are derived from empirical upscaling of field measurements. Productivity is then converted to nitrous oxide emissions by empirical relationships between productivity and respiration, as well as respiration and nitrous oxide release. Alternatively, we quantify nitrous oxide emissions using a global process-based non-vascular vegetation model of lichens and bryophytes. The model simulates photosynthesis and respiration of lichens and bryophytes directly as a function of climatic conditions, such as light and temperature. Nitrous oxide emissions are then derived from simulated respiration, assuming a fixed relationship between the two fluxes, which is based on laboratory experiments under varying environmental conditions. Our approach yields a global estimate of 0.27 (0.19 - 0.35) Tg N2O yr-1 released by lichens and bryophytes. This is at the lower end of the range of a previous, empirical estimate, but corresponds to about 50 % of the atmospheric deposition of nitrous oxide into the oceans or 25 % of the atmospheric deposition on land. We conclude that, while productivity of lichens and bryophytes at large scale is relatively well constrained, improved estimates of their respiration may help to reduce uncertainty of predicted N2O emissions. This is particularly important for quantifying the spatial distribution of N2O emissions by lichens and bryophytes, since simulated respiration shows a different global pattern than productivity. We find that both physiological variation among species as well as

  18. Modeling selenite adsorption envelopes on oxides, clay minerals, and soils using the triple layer model

    Science.gov (United States)

    Selenite adsorption behavior was investigated on amorphous aluminum and iron oxides, clay minerals: kaolinite, montmorillonite, and illite, and 45 surface and subsurface soil samples from the Southwestern and Midwestern regions of the USA as a function of solution pH. Selenite adsorption decreased ...

  19. A comprehensive model for the supported vanadium oxide catalyst: The umbrella model

    NARCIS (Netherlands)

    Lingen, J.N.J. van

    2006-01-01

    Supported vanadium oxide catalysts are widely used in industry. However, the molecular structure of the active species, responsible for the actual catalysis, is for a large part still unknown. This thesis describes four years study on the elucidation of this molecular structure. It mainly focuses on

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

    DEFF Research Database (Denmark)

    Glarborg, Peter; Marshall, Paul

    2017-01-01

    + O2 reaction is studied by ab initio methods and is shown to have a high barrier. Consequently, the omission of this reaction in recent modeling studies is justified. With the present knowledge of the HNC chemistry, including an accurate value of the heat of formation for HNC and improved rate...... constants for HNC + O2 and HNC + OH, it is possible to reconcile the modeling issues and provide a satisfactory prediction of a wide range of experimental results on HCN oxidation. In the burned gases of fuel-rich flames, HCN and the CN radical are partially equilibrated and the sequence HCN →+M HNC →+OH...... HNCO is the major consumption path for HCN. Under lean conditions, HNC is shown to be less important than indicated by the early work by Lin and co-workers, but it acts to accelerate HCN oxidation and promotes the formation of HNCO....

  1. Failure Modeling of SiC/SiC Mini-Composites in Air Oxidizing Environments

    Science.gov (United States)

    Yu, Guoqiang; Gao, Xiguang; Chen, Yue; Song, Yingdong

    2018-03-01

    An iterative method was presented for simulation of the failure process of SiC/SiC mini-composites with pyrolytic carbon interphase exposed to air oxidizing environments under a constant load at 900 °C. This method was based on the possibility fracture strength of SiC fibers caused by random defects and the fiber stress distribution in mini-composites. The fiber strength probability model and Monte Carlo simulation were combined to generate the fracture strength along SiC fibers at 900 °C. The influence of fiber arrangement on fiber stress distribution was assessed to simplify the geometry model which was used to calculate the fiber stress distribution in the mini-composites. The failure process of the mini-composites was simulated, and the calculated oxidation life of the mini-composites matches the experimental data well with an error of -9.40%.

  2. CFD Model Of A Planar Solid Oxide Electrolysis Cell For Hydrogen Production From Nuclear Energy

    International Nuclear Information System (INIS)

    Grant L. Hawkes; James E. O'Brien; Carl M. Stoots; J. Stephen Herring

    2005-01-01

    A three-dimensional computational fluid dynamics (CFD) model has been created to model high temperature steam electrolysis in a planar solid oxide electrolysis cell (SOEC). The model represents a single cell as it would exist in an electrolysis stack. Details of the model geometry are specific to a stack that was fabricated by Ceramatec2, Inc. and tested at the Idaho National Laboratory. Mass, momentum, energy, and species conservation and transport are provided via the core features of the commercial CFD code FLUENT2. A solid-oxide fuel cell (SOFC) model adds the electrochemical reactions and loss mechanisms and computation of the electric field throughout the cell. The FLUENT SOFC user-defined subroutine was modified for this work to allow for operation in the SOEC mode. Model results provide detailed profiles of temperature, Nernst potential, operating potential, anode-side gas composition, cathode-side gas composition, current density and hydrogen production over a range of stack operating conditions. Mean model results are shown to compare favorably with experimental results obtained from an actual ten-cell stack tested at INL

  3. Prediction of traffic-related nitrogen oxides concentrations using Structural Time-Series models

    Science.gov (United States)

    Lawson, Anneka Ruth; Ghosh, Bidisha; Broderick, Brian

    2011-09-01

    Ambient air quality monitoring, modeling and compliance to the standards set by European Union (EU) directives and World Health Organization (WHO) guidelines are required to ensure the protection of human and environmental health. Congested urban areas are most susceptible to traffic-related air pollution which is the most problematic source of air pollution in Ireland. Long-term continuous real-time monitoring of ambient air quality at such urban centers is essential but often not realistic due to financial and operational constraints. Hence, the development of a resource-conservative ambient air quality monitoring technique is essential to ensure compliance with the threshold values set by the standards. As an intelligent and advanced statistical methodology, a Structural Time Series (STS) based approach has been introduced in this paper to develop a parsimonious and computationally simple air quality model. In STS methodology, the different components of a time-series dataset such as the trend, seasonal, cyclical and calendar variations can be modeled separately. To test the effectiveness of the proposed modeling strategy, average hourly concentrations of nitrogen dioxide and nitrogen oxides from a congested urban arterial in Dublin city center were modeled using STS methodology. The prediction error estimates from the developed air quality model indicate that the STS model can be a useful tool in predicting nitrogen dioxide and nitrogen oxides concentrations in urban areas and will be particularly useful in situations where the information on external variables such as meteorology or traffic volume is not available.

  4. The Semireduced Mechanism for Nitric Oxide Reduction by Non-Heme Diiron Complexes: Modeling Flavodiiron Nitric Oxide Reductases.

    Science.gov (United States)

    White, Corey J; Speelman, Amy L; Kupper, Claudia; Demeshko, Serhiy; Meyer, Franc; Shanahan, James P; Alp, E Ercan; Hu, Michael; Zhao, Jiyong; Lehnert, Nicolai

    2018-02-21

    Flavodiiron nitric oxide reductases (FNORs) are a subclass of flavodiiron proteins (FDPs) capable of preferential binding and subsequent reduction of NO to N 2 O. FNORs are found in certain pathogenic bacteria, equipping them with resistance to nitrosative stress, generated as a part of the immune defense in humans, and allowing them to proliferate. Here, we report the spectroscopic characterization and detailed reactivity studies of the diiron dinitrosyl model complex [Fe 2 (BPMP)(OPr)(NO) 2 ](OTf) 2 for the FNOR active site that is capable of reducing NO to N 2 O [Zheng et al., J. Am. Chem. Soc. 2013, 135, 4902-4905]. Using UV-vis spectroscopy, cyclic voltammetry, and spectro-electrochemistry, we show that one reductive equivalent is in fact sufficient for the quantitative generation of N 2 O, following a semireduced reaction mechanism. This reaction is very efficient and produces N 2 O with a first-order rate constant k > 10 2 s -1 . Further isotope labeling studies confirm an intramolecular N-N coupling mechanism, consistent with the rapid time scale of the reduction and a very low barrier for N-N bond formation. Accordingly, the reaction proceeds at -80 °C, allowing for the direct observation of the mixed-valent product of the reaction. At higher temperatures, the initial reaction product is unstable and decays, ultimately generating the diferrous complex [Fe 2 (BPMP)(OPr) 2 ](OTf) and an unidentified ferric product. These results combined offer deep insight into the mechanism of NO reduction by the relevant model complex [Fe 2 (BPMP)(OPr)(NO) 2 ] 2+ and provide direct evidence that the semireduced mechanism would constitute a highly efficient pathway to accomplish NO reduction to N 2 O in FNORs and in synthetic catalysts.

  5. Prediction of iodide adsorption on oxides by surface complexation modeling with spectroscopic confirmation.

    Science.gov (United States)

    Nagata, Takahiro; Fukushi, Keisuke; Takahashi, Yoshio

    2009-04-15

    A deficiency in environmental iodine can cause a number of health problems. Understanding how iodine is sequestered by materials is helpful for evaluating and developing methods for minimizing human health effects related to iodine. In addition, (129)I is considered to be strategically important for safety assessment of underground radioactive waste disposal. To assess the long-term stability of disposed radioactive waste, an understanding of (129)I adsorption on geologic materials is essential. Therefore, the adsorption of I(-) on naturally occurring oxides is of environmental concern. The surface charges of hydrous ferric oxide (HFO) in NaI electrolyte solutions were measured by potentiometric acid-base titration. The surface charge data were analyzed by means of an extended triple-layer model (ETLM) for surface complexation modeling to obtain the I(-) adsorption reaction and its equilibrium constant. The adsorption of I(-) was determined to be an outer-sphere process from ETLM analysis, which was consistent with independent X-ray absorption near-edge structure (XANES) observation of I(-) adsorbed on HFO. The adsorption equilibrium constants for I(-) on beta-TiO(2) and gamma-Al(2)O(3) were also evaluated by analyzing the surface charge data of these oxides in NaI solution as reported in the literature. Comparison of these adsorption equilibrium constants for HFO, beta-TiO(2), and gamma-Al(2)O(3) based on site-occupancy standard states permitted prediction of I(-) adsorption equilibrium constants for all oxides by means of the Born solvation theory. The batch adsorption data for I(-) on HFO and amorphous aluminum oxide were reasonably reproduced by ETLM with the predicted equilibrium constants, confirming the validity of the present approach. Using the predicted adsorption equilibrium constants, we calculated distribution coefficient (K(d)) values for I(-) adsorption on common soil minerals as a function of pH and ionic strength.

  6. The oxidative response in the chronic constriction injury model of neuropathic pain.

    Science.gov (United States)

    Tan, Edward C T H; Bahrami, Soheyl; Kozlov, Andrey V; Kurvers, Harry A J M; Ter Laak, Henk J; Nohl, Hans; Redl, Heinz; Goris, R Jan A

    2009-03-01

    In the chronic constriction injury model of rat neuropathic pain, oxidative stress as well as antioxidants superoxide dismutase and reduced glutathione (GSH) are important determinants of neuropathological and behavioral consequences. Studies of the chronic constriction injury model observed (indirect) signs of inflammation. We, therefore, investigated the level of oxidative stress and antioxidant enzymes in skeletal muscle tissue of the rat hind paw and (jugular vein) plasma at d 7 after nerve injury. The level of reactive oxygen and nitrogen species (RONS) was determined as a measure of oxidative stress. Reduced GSH levels and the ceruloplasmin/transferrin ratio were determined as measures of overall antioxidant activity. RONS and overall antioxidant activity were measured in skeletal muscle tissue of the hind paw and jugular vein plasma. The level of RONS in muscle was determined using spin trapping combined with electron paramagnetic resonance spectroscopy. Using electron paramagnetic resonance spectroscopy, we also determined plasma levels of transferrin and ceruloplasmin. GSH levels were determined using high-performance liquid chromatography. In skeletal muscle tissue, the level of RONS was lower in nerve-injured hind paws than in controls. The plasma level (jugular vein) of RONS did not differ between nerve-injured and control rats. In skeletal muscle tissue, the level of GSH was higher in nerve-injured hind paws than in controls. The ceruloplasmin/transferrin ratio tended to be higher in (jugular vein) plasma of nerve-injured rats as compared to controls. This study shows that, at d 7 after nerve injury, oxidative stress-induced changes are present also in skeletal muscle tissue of the rat hind paw. Our findings of a decreased level of RONS in combination with an increased level of the antioxidant GSH suggest that an overshoot of antioxidant activity overrules initial oxidative stress.

  7. Fe-oxide Nanoparticles: a natural playground for testing the ISP model

    Science.gov (United States)

    Allia, P.

    2014-06-01

    Magnetic dipolar interaction plays a major role in systems of ferrimagnetic Fe-oxide nanoparticles. Dipolar interaction plays a role over a wide range of temperatures above blocking temperature and results in the onset of the Interacting Superparamagnetic (ISP) regime. In this paper, distinctive aspects and basic issues of the ISP model are discussed by exploiting the experimental data obtained in well-characterized magnetite nanoparticles.

  8. Modelling of the swelling induced by oxidation in SiC-based refractory castables

    OpenAIRE

    Merzouki , Tarek; Blond , Eric; Schmitt , Nicolas; Bouchetou , M.; Cutard , Thierry; Gasser , Alain

    2014-01-01

    International audience; Silicon carbide-based refractory castables (SiC-RC) have high mechanical and chemical resistances at high temperature. Nevertheless when subjected to both high temperature and aggressive oxidizing environment, due to phase transformation, a chemical strain appears that leads to additional stresses in industrial parts and may cause degradation. In this paper, macroscopic constitutive equations are proposed to model the complex relationship between stress, strain, temper...

  9. Performance Model for High-Power Lithium Titanate Oxide Batteries based on Extended Characterization Tests

    DEFF Research Database (Denmark)

    Stroe, Ana-Irina; Swierczynski, Maciej Jozef; Stroe, Daniel Ioan

    2015-01-01

    Lithium-ion (Li-ion) batteries are found nowadays not only in portable/consumer electronics but also in more power demanding applications, such as stationary renewable energy storage, automotive and back-up power supply, because of their superior characteristics in comparison to other energy stor...... model for a commercially available 13Ah high-power lithium titanate oxide battery cell based on laboratory-performed extended characterization tests....

  10. Hypoxia and oxidation levels of DNA and lipids in humans and animal experimental models

    DEFF Research Database (Denmark)

    Møller, Peter; Risom, Lotte; Lundby, Carsten

    2008-01-01

    The objective of this review was to evaluate the association between hypoxia and oxidative damage to DNA and lipids. Evaluation criteria encompassed specificity and validation status of the biomarkers, study design, strength of the association, dose-response relationship, biological plausibility,...... in subjects at high altitude. Most of the animal experimental models should be interpreted with caution because the assays for assessment of lipid peroxidation products have suboptimal validity....

  11. Using multiple biomarkers and determinants to obtain a better measurement of oxidative stress: a latent variable structural equation model approach.

    Science.gov (United States)

    Eldridge, Ronald C; Flanders, W Dana; Bostick, Roberd M; Fedirko, Veronika; Gross, Myron; Thyagarajan, Bharat; Goodman, Michael

    2017-09-01

    Since oxidative stress involves a variety of cellular changes, no single biomarker can serve as a complete measure of this complex biological process. The analytic technique of structural equation modeling (SEM) provides a possible solution to this problem by modelling a latent (unobserved) variable constructed from the covariance of multiple biomarkers. Using three pooled datasets, we modelled a latent oxidative stress variable from five biomarkers related to oxidative stress: F 2 -isoprostanes (FIP), fluorescent oxidation products, mitochondrial DNA copy number, γ-tocopherol (Gtoc) and C-reactive protein (CRP, an inflammation marker closely linked to oxidative stress). We validated the latent variable by assessing its relation to pro- and anti-oxidant exposures. FIP, Gtoc and CRP characterized the latent oxidative stress variable. Obesity, smoking, aspirin use and β-carotene were statistically significantly associated with oxidative stress in the theorized directions; the same exposures were weakly and inconsistently associated with the individual biomarkers. Our results suggest that using SEM with latent variables decreases the biomarker-specific variability, and may produce a better measure of oxidative stress than do single variables. This methodology can be applied to similar areas of research in which a single biomarker is not sufficient to fully describe a complex biological phenomenon.

  12. [Study on the oxidative stress in the ovaries of a rat model of polycystic ovary].

    Science.gov (United States)

    Gong, Jin; Wu, Dong-bo; Zhang, Lan-lan; Li, Jia; Zhao, Xing; Zhang, Dan

    2015-03-01

    To establish a pathological animal model of polycystic ovary (PCO) by letrozole in rats. Investigate whether PCO were mediated by the effect of oxidative stress by measuring oxidative stress levels in this cohort of rats with PCO, and proceed a new way of treatment for polycystic ovary syndrom (PCOS). 90 SD female rats aged 6 weeks were randomly divided into two groups, including a control group of 45 rats that received vehicle only [19% aqueous solution of carboxmethlycellulose (CMC), 1 mL/d] once daily orally (p.o.), and an experimental group of 45 rats, which were administered letrozole at concentrations of 1 mg/kg p.o. dissolved in 1% CMC (1 mL/d) once daily. The treatment period was 28 d. During this period, vaginal smears were collected daily for estrus cycle determination and body masses were measured every 7 d. On the day subsequent to the last letrozole dose administration, rats were killed; Uteri and ovaries were then excised and weighed for the calculation of organ indexes. Serum hormone levels, SHBG and histologic changes in the ovaries were examined. Then testosterone free index (FAD) was calculated. Oxidant status was evaluated by determination of ovarian total oxidant status (TOS), malondialdehyde (MDA) concentration and intracellular reactive oxygen species (ROS) level, while antioxidant status was evaluated by determination of total antioxidant status (TAS) and superoxide dismutase (SOD) concentration. Vaginal smear test showed the estrus cycle began to disappear from day 12 to day 15. A statistically significant difference in growth curves, ovarian weights, uterine weights and organ indexes between the groups were also observed. In rats with PCO serum testosterone (T), follicle-stimulating hormone (FSH) concentrations and free androgen index (FADI) were significantly increased compared with the control group (rats without PCO). However, rats with PCO had decreased levels of estrogen (E2), luteinizing hormone (LH), and progesterone (P) compared

  13. Dielectric Relaxation of Lanthanide-Based Ternary Oxides: Physical and Mathematical Models

    Directory of Open Access Journals (Sweden)

    Chun Zhao

    2012-01-01

    Full Text Available Cerium-doped hafnium oxides (CexHf1−xO2 and lanthanum-doped zirconium oxides (LaxZr1−xO2 were investigated. The highest dielectric constants, k, were obtained from lightly doped oxides with an La content of x=0.09 and a Ce content of x=0.1, for which k-values of 33~40 were obtained. The dielectric relaxation appears to be related to the size of crystal grains formed during annealing, which was dependent on the doping level. The physical and mathematical models were used to analyze the relationship between k-values and frequencies. The variations in the k-values up to megahertz frequencies for both CexHf1−xO2 and LaxZr1−xO2 are simulated based on the Curie-von Schweidler (CS or Havriliak-Negami (HN relationships. Concerning the lightly doped CexHf1−xO2 and LaxZr1−xO2, the data extracted are best modeled by the HN law, while LaxZr1−xO2 with doping level from x=0.22 to 0.63 are best modelled based on the CS law.

  14. Model to simulate high temperature oxidation kinetics of zircaloy-4. Parabolic and linear behaviour

    Energy Technology Data Exchange (ETDEWEB)

    Denis, A.; Moyano, E.; Gracia, A. (Comision Nacional de Energia Atomica, Buenos Aires (Argentina). Departamento de Materiales)

    1982-09-01

    A calculation code to simulate parabolic and linear behaviour of Zircaloy-4 oxidation between 600 and 862/sup 0/C in water vapour was developed. This code consists of solving the diffusion equations by the finite-difference method. This method in its explicit version was employed previously, but this type of calculation becomes impracticable with present-day computers when attempts are made to simulate long-term experiments (24 h). This is why the implicit finite-difference method is proposed here: this method has the advantage of drastically reducing the calculation time. The code allowed us to calculate the relationship between the oxygen mass in the ..cap alpha..-phase to the total oxygen mass, the oxide thickness and the diffusion profile of oxygen in the ..cap alpha..-phase. The results obtained with the model are compared with experimental data existing in the literature for Zircaloy-4, although it could be applied to pure zirconium or other zirconium alloys if more experimental data were available. The singular behaviour of the diffusion profiles in the ..cap alpha..-phase during linear kinetics is particularly analyzed. This work is part of a programme to study the oxide-metal interface movement during vapour oxidation of Zircaloy-4 subjected to temperature transients. Knowledge of this is of vital importance for evaluating mechanical properties of fuel claddings during possible loss of coolant accidents in nuclear power reactors.

  15. Effect of Antihypertensive Drug Treatment on Oxidative Stress Markers in Heart of Spontaneously Hypertensive Rat Models.

    Science.gov (United States)

    Yusoff, Nik Syamimi Nik; Mustapha, Zulkarnain; Sharif, Sharifah Emilia Tuan; Govindasamy, Chandran; Sirajudeen, Kuttulebbai Nainamohamed Salam

    2017-01-01

    Oxidative stress has been suggested to play a role in hypertension- and hypertension-induced organ damage. The effect of antihypertensive drug treatments on oxidative stress markers has not been well assessed. Therefore, in this study we investigated the effect of enalapril on oxidative stress markers in hearts of hypertensive rat models such as spontaneously hypertensive rats (SHR) and SHRs administered N-nitro-L-arginine methyl ester (SHR+L-NAME rats). Male rats were divided into four groups: SHRs, SHR+enalapril (SHR-E) rats, SHR+L-NAME rats, SHR+enalapril+L-NAME (SHRE+L-NAME) rats. Rats (SHREs) were administered enalapril (30 mg kg-1 day-1) in drinking water from week 4 to week 28 and L-NAME (25 mg kg-1 day-1) from week 16 to week 28 in drinking water. At the end of 28 weeks, animals were sacrificed, and their hearts were collected for the assessment of oxidative stress markers and histological examination. Enalapril treatment significantly enhanced the total antioxidant status (TAS) (P heart. The fibrosis areas in SHRs and SHR+L-NAME rats were also markedly reduced. These findings suggest that enalapril might play a protective role in hypertension- and hypertension-induced organ damage.

  16. Metalloporphyrins as biomimetic models for cytochrome p-450 in the oxidation of atrazine.

    Science.gov (United States)

    Gotardo, Maria C A F; Moraes, Luiz A B de; Assis, Marilda D

    2006-12-27

    The aim of this work was to evaluate whether metalloporphyrin models could mimic the action of cytochrome P-450 in the oxidation of atrazine, a herbicide. The commercially available second-generation metalloporphyrins 5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin metal(III) chloride [M(TDCPP)Cl] and 5,10,15,20-tetrakis(pentafluorophenyl)porphyrin metal(III) chloride [M(TFPP)Cl] (metal = Fe or Mn) and the oxidants iodosylbenzene and metachloroperbenzoic acid were employed in this study. Results showed that the metalloporphyrins used here can oxidize atrazine. Yields as high as 32% were obtained for the Mn(TFPP)Cl/PhIO system, which shows that these catalysts can mimic both the in vivo and the in vitro action of cytochrome P-450, with formation of the metabolites DEA and DIA. The formation of five other unknown products was also detected, but only one of them could be identified, since the other four were present in very low concentrations. The compound COA, identified by mass spectrometry, was the main product in most of the oxidation reactions.

  17. Global atmospheric cycle of mercury: a model study on the impact of oxidation mechanisms.

    Science.gov (United States)

    De Simone, F; Gencarelli, C N; Hedgecock, I M; Pirrone, N

    2014-03-01

    Mercury (Hg) is a global pollutant since its predominant atmospheric form, elemental Hg, reacts relatively slowly with the more abundant atmospheric oxidants. Comprehensive knowledge on the details of the atmospheric Hg cycle is still lacking, and in particular, there is some uncertainty regarding the atmospherically relevant reduction-oxidation reactions of mercury and its compounds. ECHMERIT is a global online chemical transport model, based on the ECHAM5 global circulation model, with a highly customisable chemistry mechanism designed to facilitate the investigation of both aqueous- and gas-phase atmospheric mercury chemistry. An improved version of the model which includes a new oceanic emission routine has been developed. Results of multiyear model simulations with full atmospheric chemistry have been used to examine the how changes to chemical mechanisms influence the model's ability to reproduce measured Hg concentrations and deposition flux patterns. The results have also been compared to simple fixed-lifetime tracer simulations to constrain the possible range of atmospheric mercury redox rates. The model provides a new and unique picture of the global cycle of mercury, in that it is online and includes a full atmospheric chemistry module.

  18. Neural networks for modelling of chemical reaction systems with complex kinetics: oxidation of 2-octanol with nitric acid

    NARCIS (Netherlands)

    Molga, E.J.; van Woezik, B.A.A.; Westerterp, K.R.

    2000-01-01

    Application of neural networks to model the conversion rates of a heterogeneous oxidation reaction has been investigated — oxidation of 2-octanol with nitric acid has been considered as a case study. Due to a more complex and unknown kinetics of the investigated reaction the proposed approach based

  19. Modeling the detailed kinetics of mitochondrial cytochrome c oxidase: Catalytic mechanism and nitric oxide inhibition.

    Science.gov (United States)

    Pannala, Venkat R; Camara, Amadou K S; Dash, Ranjan K

    2016-11-01

    Cytochrome c oxidase (CcO) catalyzes the exothermic reduction of O 2 to H 2 O by using electrons from cytochrome c, and hence plays a crucial role in ATP production. Although details on the enzyme structure and redox centers involved in O 2 reduction have been known, there still remains a considerable ambiguity on its mechanism of action, e.g., the number of sequential electrons donated to O 2 in each catalytic step, the sites of protonation and proton pumping, and nitric oxide (NO) inhibition mechanism. In this work, we developed a thermodynamically constrained mechanistic mathematical model for the catalytic action of CcO based on available kinetic data. The model considers a minimal number of redox centers on CcO and couples electron transfer and proton pumping driven by proton motive force (PMF), and accounts for the inhibitory effects of NO on the reaction kinetics. The model is able to fit well all the available kinetic data under diverse experimental conditions with a physiologically realistic unique parameter set. The model predictions show that: 1) the apparent K m of O 2 varies considerably and increases from fully reduced to fully oxidized cytochrome c depending on pH and the energy state of mitochondria, and 2) the intermediate enzyme states depend on pH and cytochrome c redox fraction and play a central role in coupling mitochondrial respiration to PMF. The developed CcO model can easily be integrated into existing mitochondrial bioenergetics models to understand the role of the enzyme in controlling oxidative phosphorylation in normal and disease conditions. Copyright © 2016 the American Physiological Society.

  20. Radiolysis study of the oxidation of a vitamin K model compound in ethanolic solution

    International Nuclear Information System (INIS)

    Fackir, L.; Jore, D.; Gardes-Albert, M.; Ferradini, C.; Acher, F.; Azerad, R.

    1993-01-01

    It seems that the biological action of vitamin K (with its important role in carboxylating processes) may involve monoelectronic exchanges. Therefore radical mechanisms of a vitamin K model molecule KHp have been studied in ethanolic solution by mean of steady state radiolysis method. The oxidation of KHp by H 3 C-CH(OH)OO . model peroxyl radicals leads to the formation of a 'dimeric' form of vitamin K. The superoxide anions seem not to be reactive towards KHp in the chosen irradiation conditions

  1. Remediation of a historically Pb contaminated soil using a model natural Mn oxide waste.

    OpenAIRE

    McCann, C.M.; Gray, N.D.; Tourney, J.; Davenport, R.J.; Wade, M.; Finlay, N.C.; Hudson-Edwards, K.A.; Johnson, K.L.

    2015-01-01

    A natural Mn oxide (NMO) waste was assessed as an in situ remediation amendment for Pb contaminated sites. The viability of this was investigated using a 10 month lysimeter trial, wherein a historically Pb contaminated soil was amended with a 10% by weight model NMO. The model NMO was found to have a large Pb adsorption capacity (qmax 346 ± 14 mg g−1). However, due to the heterogeneous nature of the Pb contamination in the soils (3650.54–9299.79 mg kg−1), no treatment related difference in Pb...

  2. Thermodynamic and kinetic modelling of fuel oxidation behaviour in operating defective fuel

    International Nuclear Information System (INIS)

    Lewis, B.J.; Thompson, W.T.; Akbari, F.; Thompson, D.M.; Thurgood, C.; Higgs, J.

    2004-01-01

    A theoretical treatment has been developed to predict the fuel oxidation behaviour in operating defective nuclear fuel elements. The equilibrium stoichiometry deviation in the hyper-stoichiometric fuel has been derived from thermodynamic considerations using a self-consistent set of thermodynamic properties for the U-O system, which emphasizes replication of solubilities and three-phase invariant conditions displayed in the U-O binary phase diagram. The kinetics model accounts for multi-phase transport including interstitial oxygen diffusion in the solid and gas-phase transport of hydrogen and steam in the fuel cracks. The fuel oxidation model is further coupled to a heat conduction model to account for the feedback effect of a reduced thermal conductivity in the hyper-stoichiometric fuel. A numerical solution has been developed using a finite-element technique with the FEMLAB software package. The model has been compared to available data from several in-reactor X-2 loop experiments with defective fuel conducted at the Chalk River Laboratories. The model has also been benchmarked against an O/U profile measurement for a spent defective fuel element discharged from a commercial reactor

  3. Assessment of nitric oxide (NO) redox reactions contribution to nitrous oxide (N2 O) formation during nitrification using a multispecies metabolic network model.

    Science.gov (United States)

    Perez-Garcia, Octavio; Chandran, Kartik; Villas-Boas, Silas G; Singhal, Naresh

    2016-05-01

    Over the coming decades nitrous oxide (N2O) is expected to become a dominant greenhouse gas and atmospheric ozone depleting substance. In wastewater treatment systems, N2O is majorly produced by nitrifying microbes through biochemical reduction of nitrite (NO2(-)) and nitric oxide (NO). However it is unknown if the amount of N2O formed is affected by alternative NO redox reactions catalyzed by oxidative nitrite oxidoreductase (NirK), cytochromes (i.e., P460 [CytP460] and 554 [Cyt554 ]) and flavohemoglobins (Hmp) in ammonia- and nitrite-oxidizing bacteria (AOB and NOB, respectively). In this study, a mathematical model is developed to assess how N2O formation is affected by such alternative nitrogen redox transformations. The developed multispecies metabolic network model captures the nitrogen respiratory pathways inferred from genomes of eight AOB and NOB species. The performance of model variants, obtained as different combinations of active NO redox reactions, was assessed against nine experimental datasets for nitrifying cultures producing N2O at different concentration of electron donor and acceptor. Model predicted metabolic fluxes show that only variants that included NO oxidation to NO2(-) by CytP460 and Hmp in AOB gave statistically similar estimates to observed production rates of N2O, NO, NO2(-) and nitrate (NO3(-)), together with fractions of AOB and NOB species in biomass. Simulations showed that NO oxidation to NO2(-) decreased N2O formation by 60% without changing culture's NO2(-) production rate. Model variants including NO reduction to N2O by Cyt554 and cNor in NOB did not improve the accuracy of experimental datasets estimates, suggesting null N2O production by NOB during nitrification. Finally, the analysis shows that in nitrifying cultures transitioning from dissolved oxygen levels above 3.8 ± 0.38 to <1.5 ± 0.8 mg/L, NOB cells can oxidize the NO produced by AOB through reactions catalyzed by oxidative NirK. © 2015 Wiley Periodicals, Inc.

  4. Kinetics of ethylcyclohexane pyrolysis and oxidation: An experimental and detailed kinetic modeling study

    KAUST Repository

    Wang, Zhandong

    2015-07-01

    Ethylcyclohexane (ECH) is a model compound for cycloalkanes with long alkyl side-chains. A preliminary investigation on ECH (Wang et al., Proc. Combust. Inst., 35, 2015, 367-375) revealed that an accurate ECH kinetic model with detailed fuel consumption mechanism and aromatic growth pathways, as well as additional ECH pyrolysis and oxidation data with detailed species concentration covering a wide pressure and temperature range are required to understand the ECH combustion kinetics. In this work, the flow reactor pyrolysis of ECH at various pressures (30, 150 and 760Torr) was studied using synchrotron vacuum ultraviolet (VUV) photoionization mass spectrometry (PIMS) and gas chromatography (GC). The mole fraction profiles of numerous major and minor species were evaluated, and good agreement was observed between the PIMS and GC data sets. Furthermore, a fuel-rich burner-stabilized laminar premixed ECH/O2/Ar flame at 30Torr was studied using synchrotron VUV PIMS. A detailed kinetic model for ECH high temperature pyrolysis and oxidation was developed and validated against the pyrolysis and flame data performed in this work. Further validation of the kinetic model is presented against literature data including species concentrations in jet-stirred reactor oxidation, ignition delay times in a shock tube, and laminar flame speeds at various pressures and equivalence ratios. The model well predicts the consumption of ECH, the growth of aromatics, and the global combustion properties. Reaction flux and sensitivity analysis were utilized to elucidate chemical kinetic features of ECH combustion under various reaction conditions. © 2015 The Combustion Institute.

  5. Comparison of Fungal Laccases and Redox Mediators in Oxidation of a Nonphenolic Lignin Model Compound

    Science.gov (United States)

    Li, Kaichang; Xu, Feng; Eriksson, Karl-Erik L.

    1999-01-01

    Several fungal laccases have been compared for the oxidation of a nonphenolic lignin dimer, 1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propan-1,3-diol (I), and a phenolic lignin model compound, phenol red, in the presence of the redox mediators 1-hydroxybenzotriazole (1-HBT) or violuric acid. The oxidation rates of dimer I by the laccases were in the following order: Trametes villosa laccase (TvL) > Pycnoporus cinnabarinus laccase (PcL) > Botrytis cinerea laccase (BcL) > Myceliophthora thermophila laccase (MtL) in the presence of either 1-HBT or violuric acid. The order is the same if the laccases are used at the same molar concentration or added to the same activity (with ABTS [2,2′-azinobis (3-ethylbenzothiazoline-6-sulfonic acid)] as a substrate). During the oxidation of dimer I, both 1-HBT and violuric acid were to some extent consumed. Their consumption rates also follow the above order of laccases, i.e., TvL > PcL > BcL > MtL. Violuric acid allowed TvL and PcL to oxidize dimer I much faster than 1-HBT, while BcL and violuric acid oxidized dimer I more slowly than BcL and 1-HBT. The oxidation rate of dimer I is dependent upon both kcat and the stability of the laccase. Both 1-HBT and violuric acid inactivated the laccases, violuric acid to a greater extent than 1-HBT. The presence of dimer I or phenol red in the reaction mixture slowed down this inactivation. The inactivation is mainly due to the reaction of the redox mediator free radical with the laccases. We did not find any relationship between the carbohydrate content of the laccases and their inactivation. When the redox potential of the laccases is in the range of 750 to 800 mV, i.e., above that of the redox mediator, it does not affect kcat and the oxidation rate of dimer I. PMID:10347057

  6. Targeting oxidative stress improves disease outcomes in a rat model of acquired epilepsy.

    Science.gov (United States)

    Pauletti, Alberto; Terrone, Gaetano; Shekh-Ahmad, Tawfeeq; Salamone, Alessia; Ravizza, Teresa; Rizzi, Massimo; Pastore, Anna; Pascente, Rosaria; Liang, Li-Ping; Villa, Bianca R; Balosso, Silvia; Abramov, Andrey Y; van Vliet, Erwin A; Del Giudice, Ennio; Aronica, Eleonora; Antoine, Daniel J; Patel, Manisha; Walker, Matthew C; Vezzani, Annamaria

    2017-07-01

    Epilepsy therapy is based on antiseizure drugs that treat the symptom, seizures, rather than the disease and are ineffective in up to 30% of patients. There are no treatments for modifying the disease-preventing seizure onset, reducing severity or improving prognosis. Among the potential molecular targets for attaining these unmet therapeutic needs, we focused on oxidative stress since it is a pathophysiological process commonly occurring in experimental epileptogenesis and observed in human epilepsy. Using a rat model of acquired epilepsy induced by electrical status epilepticus, we show that oxidative stress occurs in both neurons and astrocytes during epileptogenesis, as assessed by measuring biochemical and histological markers. This evidence was validated in the hippocampus of humans who died following status epilepticus. Oxidative stress was reduced in animals undergoing epileptogenesis by a transient treatment with N-acetylcysteine and sulforaphane, which act to increase glutathione levels through complementary mechanisms. These antioxidant drugs are already used in humans for other therapeutic indications. This drug combination transiently administered for 2 weeks during epileptogenesis inhibited oxidative stress more efficiently than either drug alone. The drug combination significantly delayed the onset of epilepsy, blocked disease progression between 2 and 5 months post-status epilepticus and drastically reduced the frequency of spontaneous seizures measured at 5 months without modifying the average seizure duration or the incidence of epilepsy in animals. Treatment also decreased hippocampal neuron loss and rescued cognitive deficits. Oxidative stress during epileptogenesis was associated with de novo brain and blood generation of disulfide high mobility group box 1 (HMGB1), a neuroinflammatory molecule implicated in seizure mechanisms. Drug-induced reduction of oxidative stress prevented disulfide HMGB1 generation, thus highlighting a potential novel

  7. Model study of multiphase DMS oxidation with a focus on halogens

    Directory of Open Access Journals (Sweden)

    R. von Glasow

    2004-01-01

    Full Text Available We studied the oxidation of dimethylsulfide (DMS in the marine boundary layer (MBL with a one-dimensional numerical model and focused on the influence of halogens. Our model runs show that there is still significant uncertainty about the end products of the DMS addition pathway, which is especially caused by uncertainty in the product yield of the reaction of the intermediate product methyl sulfinic acid (MSIA with OH. BrO strongly increases the importance of the addition branch in the oxidation of DMS even when present at mixing ratios smaller than 0.5pmol mol-1. The inclusion of halogen chemistry leads to higher DMS oxidation rates and smaller DMS to SO2 conversion efficiencies. The DMS to SO2 conversion efficiency is also drastically reduced under cloudy conditions. In cloud-free model runs between 5 and 15% of the oxidized DMS reacts further to particulate sulfur, in cloudy runs this fraction is almost 100%. Sulfate production by HOClaq and HOBraq is important in cloud droplets even for small Br- deficits and related small gas phase halogen concentrations. In general, more particulate sulfur is formed when halogen chemistry is included. A possible enrichment of HCO3- in fresh sea salt aerosol would increase pH values enough to make the reaction of S(IV* (=SO2,aq+HSO3-+SO32- with O3 dominant for sulfate production. It leads to a shift from methyl sulfonic acid (MSA to non-sea salt sulfate (nss-SO42- production but increases the total nss-SO42- only somewhat because almost all available sulfur is already oxidized to particulate sulfur in the base scenario. We discuss how realistic this is for the MBL. We found the reaction MSAaq+OH to contribute about 10% to the production of nss-SO42- in clouds. It is unimportant for cloud-free model runs. Overall we find that the presence of halogens leads to processes that decrease the albedo of stratiform clouds in the MBL.

  8. Multi-scale Model of Residual Strength of 2D Plain Weave C/SiC Composites in Oxidation Atmosphere

    Science.gov (United States)

    Chen, Xihui; Sun, Zhigang; Sun, Jianfen; Song, Yingdong

    2017-02-01

    Multi-scale models play an important role in capturing the nonlinear response of woven carbon fiber reinforced ceramic matrix composites. In plain weave carbon fiber/silicon carbon (C/SiC) composites, the carbon fibers and interphases will be oxidized at elevated temperature and the strength of the composite will be degraded when oxygen enters micro-cracks formed in the as-produced parts due to the mismatch in thermal properties between constituents. As a result of the oxidation on fiber surface, fiber shows a notch-like morphology. In this paper, the change rule of fiber notch depth is fitted by circular function. And a multi-scale model based upon the change rule of fiber notch depth is developed to simulate the residual strength and post-oxidation stress-strain curves of the composite. The multi-scale model is able to accurately predict the residual strength and post-oxidation stress-strain curves of the composite. Besides, the simulated residual strength and post-oxidation stress-strain curves of 2D plain weave C/SiC composites in oxidation atmosphere show good agreements with experimental results. Furthermore, the oxidation time and temperature of the composite are investigated to show their influences upon the residual strength and post-oxidation stress-strain curves of plain weave C/SiC composites.

  9. Characterization of Solid Oxide Fuel Cell Components Using Electromagnetic Model-Based Sensors

    Energy Technology Data Exchange (ETDEWEB)

    Zilberstein, Vladimir; Craven, Chris; Goldfine, Neil

    2004-12-28

    In this Phase I SBIR, the contractor demonstrated a number of capabilities of model-based sensors such as MWM sensors and MWM-Arrays. The key results include (1) porosity/microstructure characterization for anodes, (2) potential for cathode material characterization, (3) stress measurements in nickel and cobalt, and (4) potential for stress measurements in non-magnetic materials with a ferromagnetic layer. In addition, potential applications for manufacturing quality control of nonconductive layers using interdigitated electrode dielectrometers have been identified. The results indicate that JENTEK's MWM technology can be used to significantly reduce solid oxide fuel cell production and operating costs in a number of ways. Preliminary investigations of solid oxide fuel cell health monitoring and scale-up issues to address industry needs have also been performed.

  10. 1,4-Dihydropyridine Derivatives: Dihydronicotinamide Analogues—Model Compounds Targeting Oxidative Stress

    Science.gov (United States)

    Velena, Astrida; Zarkovic, Neven; Gall Troselj, Koraljka; Bisenieks, Egils; Krauze, Aivars; Poikans, Janis; Duburs, Gunars

    2016-01-01

    Many 1,4-dihydropyridines (DHPs) possess redox properties. In this review DHPs are surveyed as protectors against oxidative stress (OS) and related disorders, considering the DHPs as specific group of potential antioxidants with bioprotective capacities. They have several peculiarities related to antioxidant activity (AOA). Several commercially available calcium antagonist, 1,4-DHP drugs, their metabolites, and calcium agonists were shown to express AOA. Synthesis, hydrogen donor properties, AOA, and methods and approaches used to reveal biological activities of various groups of 1,4-DHPs are presented. Examples of DHPs antioxidant activities and protective effects of DHPs against OS induced damage in low density lipoproteins (LDL), mitochondria, microsomes, isolated cells, and cell cultures are highlighted. Comparison of the AOA of different DHPs and other antioxidants is also given. According to the data presented, the DHPs might be considered as bellwether among synthetic compounds targeting OS and potential pharmacological model compounds targeting oxidative stress important for medicinal chemistry. PMID:26881016

  11. 1,4-Dihydropyridine Derivatives: Dihydronicotinamide Analogues—Model Compounds Targeting Oxidative Stress

    Directory of Open Access Journals (Sweden)

    Astrida Velena

    2016-01-01

    Full Text Available Many 1,4-dihydropyridines (DHPs possess redox properties. In this review DHPs are surveyed as protectors against oxidative stress (OS and related disorders, considering the DHPs as specific group of potential antioxidants with bioprotective capacities. They have several peculiarities related to antioxidant activity (AOA. Several commercially available calcium antagonist, 1,4-DHP drugs, their metabolites, and calcium agonists were shown to express AOA. Synthesis, hydrogen donor properties, AOA, and methods and approaches used to reveal biological activities of various groups of 1,4-DHPs are presented. Examples of DHPs antioxidant activities and protective effects of DHPs against OS induced damage in low density lipoproteins (LDL, mitochondria, microsomes, isolated cells, and cell cultures are highlighted. Comparison of the AOA of different DHPs and other antioxidants is also given. According to the data presented, the DHPs might be considered as bellwether among synthetic compounds targeting OS and potential pharmacological model compounds targeting oxidative stress important for medicinal chemistry.

  12. Modeling and experimental validation of CO heterogeneous chemistry and electrochemistry in solid oxide fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Yurkiv, Vitaly

    2010-12-17

    In the present work experimental and numerical modeling studies of the heterogeneously catalyzed and electrochemical oxidation of CO at Nickel/yttria-stabilized zirconia (YSZ) solid oxide fuel cell (SOFC) anode systems were performed to evaluate elementary charge-transfer reaction mechanisms taking place at the three-phase boundary of CO/CO{sub 2} gas-phase, Ni electrode, and YSZ electrolyte. Temperature-programmed desorption and reaction experiments along with density functional theory calculations were performed to determine adsorption/desorption and surface diffusion kinetics as well as thermodynamic data for the CO/CO{sub 2}/Ni and CO/CO{sub 2}/YSZ systems. Based on these data elementary reaction based models with four different charge transfer mechanisms for the electrochemical CO oxidation were developed and applied in numerical simulations of literature experimental electrochemical data such as polarization curves and impedance spectra. Comparison between simulation and experiment demonstrated that only one of the four charge transfer mechanisms can consistently reproduce the electrochemical data over a wide range of operating temperatures and CO/CO{sub 2} gas compositions. (orig.) [German] In der vorliegenden Arbeit wurden experimentelle und numerische Untersuchungen zur heterogen katalysierten und elektrochemischen Oxidation von CO an Anodensystemen (bestehend aus Nickel und yttriumdotiertem Zirkoniumdioxid, YSZ) von Festoxidbrennstoffzellen (engl. Solid Oxide Fuel Cells, SOFCs) ausgefuehrt, um den mikroskopischen Mechanismus der an der CO/CO{sub 2}-Gasphase/Ni-Elektrode/YSZ-Elektrolyt- Dreiphasen-Grenzflaeche ablaufenden Ladungsuebertragungsreaktion aufzuklaeren. Temperaturprogrammierte Desorptionsmessungen (TPD) und Temperaturprogrammierte Reaktionsmessungen (TPR) sowie Dichtefunktionaltheorierechnungen wurden ausgefuehrt, um adsorptions-, desorptions- und reaktionskinetische sowie thermodynamische Daten fuer die CO/CO{sub 2}/Ni- und CO/CO{sub 2}/YSZ

  13. Mathematical Modeling of Ammonia Electro-Oxidation on Polycrystalline Pt Deposited Electrodes

    Science.gov (United States)

    Diaz Aldana, Luis A.

    The ammonia electrolysis process has been proposed as a feasible way for electrochemical generation of fuel grade hydrogen (H2). Ammonia is identified as one of the most suitable energy carriers due to its high hydrogen density, and its safe and efficient distribution chain. Moreover, the fact that this process can be applied even at low ammonia concentration feedstock opens its application to wastewater treatment along with H 2 co-generation. In the ammonia electrolysis process, ammonia is electro-oxidized in the anode side to produce N2 while H2 is evolved from water reduction in the cathode. A thermodynamic energy requirement of just five percent of the energy used in hydrogen production from water electrolysis is expected from ammonia electrolysis. However, the absence of a complete understanding of the reaction mechanism and kinetics involved in the ammonia electro-oxidation has not yet allowed the full commercialization of this process. For that reason, a kinetic model that can be trusted in the design and scale up of the ammonia electrolyzer needs to be developed. This research focused on the elucidation of the reaction mechanism and kinetic parameters for the ammonia electro-oxidation. The definition of the most relevant elementary reactions steps was obtained through the parallel analysis of experimental data and the development of a mathematical model of the ammonia electro-oxidation in a well defined hydrodynamic system, such as the rotating disk electrode (RDE). Ammonia electro-oxidation to N 2 as final product was concluded to be a slow surface confined process where parallel reactions leading to the deactivation of the catalyst are present. Through the development of this work it was possible to define a reaction mechanism and values for the kinetic parameters for ammonia electro-oxidation that allow an accurate representation of the experimental observations on a RDE system. Additionally, the validity of the reaction mechanism and kinetic parameters

  14. Modeling the solar cycle change in nitric oxide in the thermosphere and upper mesosphere

    International Nuclear Information System (INIS)

    Fuller-Rowell, T.J.

    1993-01-01

    Measurements from the Solar Mesosphere Explorer (SME) satellite have shown that low-latitude nitric oxide densities at 110 km decrease by about a factor of 8 from January 1982 to April 1985. This time period corresponds to the descending phase of the last solar cycle where the monthly smoothed sunspot number decreased from more than 150 to less than 25. In addition, nitric oxide was observed to vary by a factor of 2 over a solar rotation, during high solar activity. A one-dimensional, globally averaged model of the thermosphere and upper mesosphere has been used to study the height distribution of nitric oxide (NO) and its response to changes in the solar extreme ultraviolet radiation (EUV) through the solar cycle and over a solar rotation. The primary source of nitric oxide is the reaction of excited atomic nitrogen, N( 2 D), with molecular oxygen. The atomic nitrogen is created by a number of ion-neutral reactions and by direct dissociation of molecular nitrogen by photons and photoelectrons. The occurrence of the peak nitric oxide density at or below 115 km is a direct consequence of ionization and dissociation of molecular nitrogen by photoelectrons, which are produced by the solar flux below 30.0 nm (XUV). Nitric oxide is shown to vary over the solar cycle by a factor of 7 at low latitudes in the lower thermosphere E region, due to the estimated change in the solar EUV flux, in good agreement with the SME satellite observations. The NO density is shown to be strongly dependent on the temperature profile in the lower thermosphere and accounts for the difference between the current model and previous work. Wavelengths less than 1.8 nm have little impact on the NO profile. A factor of 3 change in solar flux below 5.0 nm at high solar activity produced a factor of 2 change in the peak NO density, consistent with SME observations over a solar rotation; this change also lowered the peak to 100 km, consistent with rocket data. 52 refs., 10 figs., 5 tabs

  15. Global sensitivity analysis of GEOS-Chem modeled ozone and hydrogen oxides during the INTEX campaigns

    Science.gov (United States)

    Christian, Kenneth E.; Brune, William H.; Mao, Jingqiu; Ren, Xinrong

    2018-02-01

    Making sense of modeled atmospheric composition requires not only comparison to in situ measurements but also knowing and quantifying the sensitivity of the model to its input factors. Using a global sensitivity method involving the simultaneous perturbation of many chemical transport model input factors, we find the model uncertainty for ozone (O3), hydroxyl radical (OH), and hydroperoxyl radical (HO2) mixing ratios, and apportion this uncertainty to specific model inputs for the DC-8 flight tracks corresponding to the NASA Intercontinental Chemical Transport Experiment (INTEX) campaigns of 2004 and 2006. In general, when uncertainties in modeled and measured quantities are accounted for, we find agreement between modeled and measured oxidant mixing ratios with the exception of ozone during the Houston flights of the INTEX-B campaign and HO2 for the flights over the northernmost Pacific Ocean during INTEX-B. For ozone and OH, modeled mixing ratios were most sensitive to a bevy of emissions, notably lightning NOx, various surface NOx sources, and isoprene. HO2 mixing ratios were most sensitive to CO and isoprene emissions as well as the aerosol uptake of HO2. With ozone and OH being generally overpredicted by the model, we find better agreement between modeled and measured vertical profiles when reducing NOx emissions from surface as well as lightning sources.

  16. Global sensitivity analysis of GEOS-Chem modeled ozone and hydrogen oxides during the INTEX campaigns

    Directory of Open Access Journals (Sweden)

    K. E. Christian

    2018-02-01

    Full Text Available Making sense of modeled atmospheric composition requires not only comparison to in situ measurements but also knowing and quantifying the sensitivity of the model to its input factors. Using a global sensitivity method involving the simultaneous perturbation of many chemical transport model input factors, we find the model uncertainty for ozone (O3, hydroxyl radical (OH, and hydroperoxyl radical (HO2 mixing ratios, and apportion this uncertainty to specific model inputs for the DC-8 flight tracks corresponding to the NASA Intercontinental Chemical Transport Experiment (INTEX campaigns of 2004 and 2006. In general, when uncertainties in modeled and measured quantities are accounted for, we find agreement between modeled and measured oxidant mixing ratios with the exception of ozone during the Houston flights of the INTEX-B campaign and HO2 for the flights over the northernmost Pacific Ocean during INTEX-B. For ozone and OH, modeled mixing ratios were most sensitive to a bevy of emissions, notably lightning NOx, various surface NOx sources, and isoprene. HO2 mixing ratios were most sensitive to CO and isoprene emissions as well as the aerosol uptake of HO2. With ozone and OH being generally overpredicted by the model, we find better agreement between modeled and measured vertical profiles when reducing NOx emissions from surface as well as lightning sources.

  17. The Interaction Between Lipoxygenase-Catalyzed Oxidation and Autoxidation in Dry-Cured Bacon and a Model System.

    Science.gov (United States)

    Zhang, Yingyang; Tang, Jing; Zhao, Jianying; Wu, Haizhou; Ditta, Yasir Allah; Zhang, Jianhao

    2015-12-01

    A model system was conducted to characterize the interaction between lipid autoxidation and enzyme-catalyzed oxidation in dry-cured bacon. This involved the use of a hydroxyl radical (HO•) generating system and the extraction and purification of lipoxygenases (LOX) from pork belly. The results showed that LOX activity rapidly (P bacon. This may be because of the hydroxyl-radical-mediated oxidation from LOX-Fe(2+) to LOX-Fe(3+), which activates LOX. In addition, experiments of the model system also showed that LOX activity could be inhibited by increasing the substrate concentration, although substrate type and concentration had no effect on autoxidation. Moreover, LOX enzyme-catalyzed oxidation and autoxidation could act synergistically to promote lipid oxidation irrespective of the substrate (linoleic or arachidonic acid). These results provide useful information for regulating lipid oxidation during the production of dry-cured pork products. © 2015 Institute of Food Technologists®

  18. Thinner inhalation effects on oxidative stress and DNA repair in a rat model of abuse.

    Science.gov (United States)

    Martínez-Alfaro, Minerva; Cárabez-Trejo, Alfonso; Gallegos-Corona, Marco-Antonio; Pedraza-Aboytes, Gustavo; Hernández-Chan, Nancy Georgina; Leo-Amador, Guillermo Enrique

    2010-04-01

    Humans can come into contact with thinner by occupational exposure or by intentional inhalation abuse. Numerous studies of workers for genotoxic effects of thinner exposure have yielded conflicting results, perhaps because co-exposure to variable other compounds cannot be avoided in workplace exposure studies. In contrast, there is no data concerning the genotoxic effects of intentional inhalation abuse. The aim of this project was to examine the genotoxic effects of thinner inhalation in an animal model of thinner abuse (rats exposed to 3000 ppm toluene, a high solvent concentration over a very short, 15 min time period, twice a day for 6 weeks). The data presented here provides evidence that thinner inhalation in our experimental conditions is able to induce weight loss, lung abnormalities and oxidative stress. This oxidative stress induces oxidative DNA damage that is not a characteristic feature of genotoxic damage. No significant difference in DNA damage and DNA repair (biomarkers of genotoxicity) in lymphocytes from thinner-treated and control rats was found. Lead treatment was used as a positive control in these assays. Finally, bone marrow was evaluated as a biomarker of cellular alteration associated with thinner inhalation. The observed absence of hemopoietic and genetic toxicity could be explained in part by the absence of benzene, the only carcinogenic component of thinner; however, benzene is no longer a common component of thinner. In conclusion, thinner did not cause genotoxic effects in an experimental model of intentional abuse despite the fact that thinner inhalation induces oxidative stress. (c) 2009 John Wiley & Sons, Ltd.

  19. Dynamics of H2O2 Availability to ARPE-19 Cultures in Models of Oxidative Stress

    Science.gov (United States)

    Kaczara, Patrycja; Sarna, Tadeusz; Burke, Janice M.

    2010-01-01

    Oxidative injury to cells such as the retinal pigment epithelium (RPE) is often modeled using H2O2-treated cultures, but H2O2 concentrations are not sustained in culture medium. Here medium levels of H2O2 and cytotoxicity were analyzed in ARPE-19 cultures following H2O2 delivery as a single pulse or with continuous generation using glucose oxidase (GOx). When added as a pulse, H2O2 is rapidly depleted (within 2 hr); cytotoxicity at 24, determined by the MTT assay for mitochondrial function, is unaffected by medium replacement at 2 hr. Continuous generation of H2O2 produces complex outcomes. At low GOx concentrations, H2O2 levels are sustained by conditions in which generation matches depletion, but when GOx concentrations produce cytotoxic levels of H2O2, oxidant depletion accelerates. Acceleration results partly from the release of contents from oxidant damaged cells as indicated by testing depletion after controlled membrane disruption with detergents. Cytotoxicity analyses show that cells can tolerate short exposure to high H2O2 doses delivered as a pulse but are susceptible to lower chronic doses. The results provide broadly applicable guidance for using GOx to produce sustained H2O2 levels in cultured cells. This approach will be specifically useful for modeling chronic stress relevant for RPE aging and have wider value for studying cellular effects of sub-lethal oxidant injury and for evaluating antioxidants that may protect significantly against mild but not lethal stress. PMID:20100568

  20. Modeling Perchloroethylene Degradation Under Ultrasonic Irradiation and Photochemical Oxidation in Aqueous Solution

    Directory of Open Access Journals (Sweden)

    Mahmood Alimohammadi

    2012-12-01

    Full Text Available Sonolysis and photochemical degradation of different compounds such as chlorinated aliphatic hydrocarbons are among the recent advanced oxidation processes.Perchloroethylene is one of these compounds that has been mainly used as a solvent and degreaser. In this work, elimination of perchloroethylene in aqueous solution by ultrasonic irradiation, andphotochemical oxidation by ultra violet ray and hydrogen peroxide were investigated. Three different initial concentrations of perchloroethylene at different pH values, detention periods , and concentrations of hydrogen peroxide were investigated. Headspace gas chromatography with FID detector was used for analyses of perchloroethylene.This research was performed in 9 months from April through December 2011.Results showed that perchloroethylene could be effectively and rapidly degraded by ultrasonic irradiation, photochemical oxidation by ultra violet ray, hydrogen peroxide and acombination of these methods. Kinetics of perchloroethylene was strongly influenced by time, initial concentration and pH value. Degradation of Perchloroethylene increased withdecrease in the initial concentration of perchloroethylene from 0.3 to 10 mg/L at all initial pH. The results showed an optimum degradation condition achieved at pH = 5 but did notaffect significantly the perchloroethylene destruction in the various pH values. Kinetic modeling applied for the obtained results showed that the degradation of perchloroethyleneby ultrasound and photo-oxidation followed first order and second order model. The percentage of removal in the hybrids reactor was higher than each of the reactors alone, the reason being the role of hydroxyl radical induced by ultrasound and photochemical reaction.

  1. Sensitivity analysis in oxidation ditch modelling: the effect of variations in stoichiometric, kinetic and operating parameters on the performance indices

    NARCIS (Netherlands)

    Abusam, A.A.A.; Keesman, K.J.; Straten, van G.; Spanjers, H.; Meinema, K.

    2001-01-01

    This paper demonstrates the application of the factorial sensitivity analysis methodology in studying the influence of variations in stoichiometric, kinetic and operating parameters on the performance indices of an oxidation ditch simulation model (benchmark). Factorial sensitivity analysis

  2. Fuel/Oxidizer Injector Modeling in Sub- and Super-Critical Regimes for Deep Throttling Cryogenic Engines, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Accurate CFD modeling of fuel/oxidizer injection and combustion is needed to design and analyze liquid rocket engines. Currently, however, there is no mature...

  3. Modelling irradiation by EM waves of multifunctionalized iron oxide nanoparticles and subsequent drug release

    International Nuclear Information System (INIS)

    Wang, Feng; Calvayrac, Florent; Montembault, Véronique; Fontaine, Laurent

    2015-01-01

    Thermal transport in the environment close to the periphery of the nanoparticle, from a few angstroms to less than a nanometer scale, is becoming increasingly important with the advent of several biomedical applications of multifunctional magnetic nanoparticles, including drug delivery, magnetic resonance imaging, and hyperthermia therapy. We present a multiscale and multiphysics model of the irradiation by electromagnetic waves of radiofrequency of iron oxide nanoparticles functionalized by drug-releasing polymers used as new multifunctional therapeutic compounds against tumors. We compute ab initio the thermal conductivity of the polymer chains as a function of the length, model the unfolding of the polymer after heat transfer from the nanoparticle by molecular mechanics, and develop a multiscale thermodynamic and heat transfer model including the surrounding medium (water) in order to model the drug release. (paper)

  4. Predicting trace organic compound attenuation by ozone oxidation: Development of indicator and surrogate models.

    Science.gov (United States)

    Park, Minkyu; Anumol, Tarun; Daniels, Kevin D; Wu, Shimin; Ziska, Austin D; Snyder, Shane A

    2017-08-01

    Ozone oxidation has been demonstrated to be an effective treatment process for the attenuation of trace organic compounds (TOrCs); however, predicting TOrC attenuation by ozone processes is challenging in wastewaters. Since ozone is rapidly consumed, determining the exposure times of ozone and hydroxyl radical proves to be difficult. As direct potable reuse schemes continue to gain traction, there is an increasing need for the development of real-time monitoring strategies for TOrC abatement in ozone oxidation processes. Hence, this study is primarily aimed at developing indicator and surrogate models for the prediction of TOrC attenuation by ozone oxidation. To this end, the second-order kinetic equations with a second-phase R ct value (ratio of hydroxyl radical exposure to molecular ozone exposure) were used to calculate comparative kinetics of TOrC attenuation and the reduction of indicator and spectroscopic surrogate parameters, including UV absorbance at 254 nm (UVA 254 ) and total fluorescence (TF). The developed indicator model using meprobamate as an indicator compound and the surrogate models with UVA 254 and TF exhibited good predictive power for the attenuation of 13 kinetically distinct TOrCs in five filtered and unfiltered wastewater effluents (R 2 values > 0.8). This study is intended to help provide a guideline for the implementation of indicator/surrogate models for real-time monitoring of TOrC abatement with ozone processes and integrate them into a regulatory framework in water reuse. Copyright © 2017 Elsevier Ltd. All rights reserved.

  5. Polymerisation, basicity, oxidation state and their role in ionic modelling of silicate melts

    Directory of Open Access Journals (Sweden)

    R. Moretti

    2005-06-01

    Full Text Available In order to describe and quantify the reactivity of silicate melts, the ionic notation provided by the Temkin formalism has been historically accepted, giving rise to the study of melt chemical equilibria in terms of completely dissociated ionic species. Indeed, ionic modelling of melts works properly as long as the true extension of the anionic matrix is known. This information may be attained in the framework of the Toop-Samis (1962a,b model, through a parameterisation of the acid-base properties of the dissolved oxides. Moreover, by combining the polymeric model of Toop and Samis with the «group basicity» concept of Duffy and Ingram (1973, 1974a,b, 1976 the bulk optical basicity (Duffy and Ingram, 1971; Duffy, 1992 of molten silicates and glasses can be split into two distinct contributions, i.e. the basicity of the dissolved basic oxides and the basicity of the polymeric units. Application to practical cases, such as the assessment of the oxidation state of iron, require bridging of the energetic gap between the standard state of completely dissociated component (Temkin standard state and the standard state of pure melt component at P and T of interest. On this basis it is possible to set up a preliminary model for iron speciation in both anhydrous and hydrous aluminosilicate melts. In the case of hydrous melts, I introduce both acidic and basic dissociation of the water component, requiring the combined occurrence of H+ cations, OH- free anions and, to a very minor extent, of T-OH groups. The amphoteric behaviour of water revealed by this study is therefore in line with the earlier prediction of Fraser (1975.

  6. Oral absorption and oxidative metabolism of atrazine in rats evaluated by physiological modeling approaches

    International Nuclear Information System (INIS)

    McMullin, Tami S.; Hanneman, William H.; Cranmer, Brian K.; Tessari, John D.; Andersen, Melvin E.

    2007-01-01

    Atrazine (ATRA) is metabolized by cytochrome P450s to the chlorinated metabolites, 2-chloro-4-ethylamino-6-amino-1,3,5-triazine (ETHYL), 2-chloro-4-amino-6-isopropylamino-1, 3, 5-triazine (ISO), and diaminochlorotriazine (DACT). Here, we develop a set of physiologically based pharmacokinetic (PBPK) models that describe the influence of oral absorption and oxidative metabolism on the blood time course curves of individual chlorotriazines (Cl-TRIs) in rat after oral dosing of ATRA. These models first incorporated in vitro metabolic parameters to describe time course plasma concentrations of DACT, ETHYL, and ISO after dosing with each compound. Parameters from each individual model were linked together into a final composite model in order to describe the time course of all 4 Cl-TRIs after ATRA dosing. Oral administration of ISO, ETHYL and ATRA produced double peaks of the compounds in plasma time courses that were described by multiple absorption phases from gut. An adequate description of the uptake and bioavailability of absorbed ATRA also required inclusion of additional oxidative metabolic clearance of ATRA to the mono-dealkylated metabolites occurring in GI a tract compartment. These complex processes regulating tissue dosimetry of atrazine and its chlorinated metabolites likely reflect limited compound solubility in the gut from dosing with an emulsion, and sequential absorption and metabolism along the GI tract at these high oral doses

  7. Lightning NOx Statistics Derived by NASA Lightning Nitrogen Oxides Model (LNOM) Data Analyses

    Science.gov (United States)

    Koshak, William; Peterson, Harold

    2013-01-01

    What is the LNOM? The NASA Marshall Space Flight Center (MSFC) Lightning Nitrogen Oxides Model (LNOM) [Koshak et al., 2009, 2010, 2011; Koshak and Peterson 2011, 2013] analyzes VHF Lightning Mapping Array (LMA) and National Lightning Detection Network(TradeMark) (NLDN) data to estimate the lightning nitrogen oxides (LNOx) produced by individual flashes. Figure 1 provides an overview of LNOM functionality. Benefits of LNOM: (1) Does away with unrealistic "vertical stick" lightning channel models for estimating LNOx; (2) Uses ground-based VHF data that maps out the true channel in space and time to < 100 m accuracy; (3) Therefore, true channel segment height (ambient air density) is used to compute LNOx; (4) True channel length is used! (typically tens of kilometers since channel has many branches and "wiggles"); (5) Distinction between ground and cloud flashes are made; (6) For ground flashes, actual peak current from NLDN used to compute NOx from lightning return stroke; (7) NOx computed for several other lightning discharge processes (based on Cooray et al., 2009 theory): (a) Hot core of stepped leaders and dart leaders, (b) Corona sheath of stepped leader, (c) K-change, (d) Continuing Currents, and (e) M-components; and (8) LNOM statistics (see later) can be used to parameterize LNOx production for regional air quality models (like CMAQ), and for global chemical transport models (like GEOS-Chem).

  8. Metal oxide-graphene field-effect transistor: interface trap density extraction model

    Directory of Open Access Journals (Sweden)

    Faraz Najam

    2016-09-01

    Full Text Available A simple to implement model is presented to extract interface trap density of graphene field effect transistors. The presence of interface trap states detrimentally affects the device drain current–gate voltage relationship Ids–Vgs. At the moment, there is no analytical method available to extract the interface trap distribution of metal-oxide-graphene field effect transistor (MOGFET devices. The model presented here extracts the interface trap distribution of MOGFET devices making use of available experimental capacitance–gate voltage Ctot–Vgs data and a basic set of equations used to define the device physics of MOGFET devices. The model was used to extract the interface trap distribution of 2 experimental devices. Device parameters calculated using the extracted interface trap distribution from the model, including surface potential, interface trap charge and interface trap capacitance compared very well with their respective experimental counterparts. The model enables accurate calculation of the surface potential affected by trap charge. Other models ignore the effect of trap charge and only calculate the ideal surface potential. Such ideal surface potential when used in a surface potential based drain current model will result in an inaccurate prediction of the drain current. Accurate calculation of surface potential that can later be used in drain current model is highlighted as a major advantage of the model.

  9. Mechanistic modelling of a cathode-supported tubular solid oxide fuel cell

    Science.gov (United States)

    Suwanwarangkul, R.; Croiset, E.; Pritzker, M. D.; Fowler, M. W.; Douglas, P. L.; Entchev, E.

    A two-dimensional mechanistic model of a tubular solid oxide fuel cell (SOFC) considering momentum, energy, mass and charge transport is developed. The model geometry of a single cell comprises an air-preheating tube, air channel, fuel channel, anode, cathode and electrolyte layers. The heat radiation between cell and air-preheating tube is also incorporated into the model. This allows the model to predict heat transfer between the cell and air-preheating tube accurately. The model is validated and shows good agreement with literature data. It is anticipated that this model can be used to help develop efficient fuel cell designs and set operating variables under practical conditions. The transport phenomena inside the cell, including gas flow behaviour, temperature, overpotential, current density and species concentration, are analysed and discussed in detail. Fuel and air velocities are found to vary along flow passages depending on the local temperature and species concentrations. This model demonstrates the importance of incorporating heat radiation into a tubular SOFC model. Furthermore, the model shows that the overall cell performance is limited by O 2 diffusion through the thick porous cathode and points to the development of new cathode materials and designs being important avenues to enhance cell performance.

  10. Experimental and model analysis of the co-oxidative behavior of syngas feed in an Intermediate Temperature Solid Oxide Fuel Cell

    Science.gov (United States)

    Donazzi, A.; Rahmanipour, M.; Maestri, M.; Groppi, G.; Bardini, L.; Pappacena, A.; Boaro, M.

    2016-02-01

    By means of model analysis, we show that, in the presence of syngas, the electro-oxidation of H2 and that of CO occur in parallel and contemporarily on Samaria-doped Ceria (Sm0.2Ce0.8O1.9, SDC) Intermediate Temperature Solid Oxide Fuel Cells (IT-SOFCs). The activation of a co-oxidative route is a most distinguishing feature of Ce-based cells, compared to traditional SOFCs. SDC electrolyte supported IT-SOFCs with Cu-Pd-CZ80 composite anodes and LSCF cathodes were tested under a wide range of operating conditions. Polarization and EIS measurements were collected at 600 °C and 650 °C with syngas mixtures (2.3-0.4H2/CO ratio), H2/N2 mixtures (from 97 to 30% H2 v/v) and CO/CO2 mixtures (from 97 to 50% CO v/v). A 1D, dynamic and heterogeneous model of the cell was applied to analyze the polarization and the EIS curves. The kinetics of the reactions of H2 electro-oxidation, CO electro-oxidation and O2 reduction were individually investigated and global power law rates were derived. The syngas experiments were simulated on a fully predictive basis and no parameter adjustment, confirming that the polarization behavior could be best reproduced exclusively by assuming the presence of the co-oxidative route. The IT-SOFCs were also exposed to biogas mixtures, revealing that the dry-reforming reaction was active.

  11. The effect of consuming oxidized oil supplemented with fiber on lipid profiles in rat model

    Directory of Open Access Journals (Sweden)

    Shila Shafaeizadeh

    2011-01-01

    Conclusions: Pectin consumption could decrease serum malondialdehyde and cholesterol in the diet that contains oxidized oil. Pectin supplementation could decrease the detrimental effects of thermally oxidized oil.

  12. Kinetic Modeling of Methionine Oxidation in Monoclonal Antibodies from Hydrogen Peroxide Spiking Studies.

    Science.gov (United States)

    Hui, Ada; Lam, Xanthe M; Kuehl, Christopher; Grauschopf, Ulla; Wang, Y John

    2015-01-01

    When isolator technology is applied to biotechnology drug product fill-finish process, hydrogen peroxide (H2O2) spiking studies for the determination of the sensitivity of protein to residual peroxide in the isolator can be useful for assessing a maximum vapor phase hydrogen peroxide (VPHP) level. When monoclonal antibody (mAb) drug products were spiked with H2O2, an increase in methionine (Met 252 and Met 428) oxidation in the Fc region of the mAbs with a decrease in H2O2 concentration was observed for various levels of spiked-in peroxide. The reaction between Fc-Met and H2O2 was stoichiometric (i.e., 1:1 molar ratio), and the reaction rate was dependent on the concentrations of mAb and H2O2. The consumption of H2O2 by Fc-Met oxidation in the mAb followed pseudo first-order kinetics, and the rate was proportional to mAb concentration. The extent of Met 428 oxidation was half of that of Met 252, supporting that Met 252 is twice as reactive as Met 428. Similar results were observed for free L-methionine when spiked with H2O2. However, mAb formulation excipients may affect the rate of H2O2 consumption. mAb formulations containing trehalose or sucrose had faster H2O2 consumption rates than formulations without the sugars, which could be the result of impurities (e.g., metal ions) present in the excipients that may act as catalysts. Based on the H2O2 spiking study results, we can predict the amount Fc-Met oxidation for a given protein concentration and H2O2 level. Our kinetic modeling of the reaction between Fc-Met oxidation and H2O2 provides an outline to design a H2O2 spiking study to support the use of VPHP isolator for antibody drug product manufacture. Isolator technology is increasing used in drug product manufacturing of biotherapeutics. In order to understand the impact of residual vapor phase hydrogen peroxide (VPHP) levels on protein product quality, hydrogen peroxide (H2O2) spiking studies may be performed to determine the sensitivity of monoclonal antibody

  13. The OH-initiated oxidation of atmospheric peroxyacetic acid: Experimental and model studies

    Science.gov (United States)

    Wu, Huihui; Wang, Yin; Li, Huan; Huang, Liubin; Huang, Dao; Shen, Hengqing; Xing, Yanan; Chen, Zhongming

    2017-09-01

    Peroxyacetic acid (PAA, CH3C(O)OOH) plays an important role in atmospheric chemistry, serving as reactive oxidant and affecting radical recycling. However, previous studies revealed an obvious gap between modelled and observed concentrations of atmospheric PAA, which may be partly ascribed to the uncertainty in the kinetics and mechanism of OH-oxidation. In this study, we measured the rate constant of OH radical reaction with PAA (kPAA+OH) and investigated the products in order to develop a more robust atmospheric PAA chemistry. Using the relative rates technique and employing toluene and meta-xylene as reference compounds, the kPAA+OH was determined to be (9.4-11.9) × 10-12 cm3 molecule-1 s-1 at 298 K and 1 atm, which is about (2.5-3.2) times larger than that parameter used in Master Chemical Mechanism v3.3.1 (MCM v3.3.1) (3.70 × 10-12 cm3 molecule-1 s-1). Incorporation of a box model and MCM v3.3.1 with revised PAA chemistry represented a better simulation of atmospheric PAA observed during Wangdu Campaign 2014, a rural site in North China Plain. It is found that OH-oxidation is an important sink of atmospheric PAA in this rural area, accounting for ∼30% of the total loss. Moreover, the major terminal products of PAA-OH reaction were identified as formaldehyde (HCHO) and formic acid (HC(O)OH). The modelled results show that both primary and secondary chemistry play an important role in the large HCHO and HC(O)OH formation under experimental conditions. There should exist the channel of methyl H-abstraction for PAA-OH reaction, which may also provide routes to HCHO and HC(O)OH formation.

  14. Experimental and Kinetic Modeling Study of Ethyl Levulinate Oxidation in a Jet-Stirred Reactor

    KAUST Repository

    Wang, Jui-Yang

    2017-06-01

    A jet-stirred reactor was designed and constructed in the Clean Combustion Research Center (CCRC) at King Abdullah University of Science and Technology (KAUST); was validated with n-heptane, iso-octane oxidation and cyclohexene pyrolysis. Different configurations of the setup have been tested to achieve good agreement with results from the literature. Test results of the reactor indicated that installation of a pumping system at the downstream side in the experimental apparatus was necessary to avoid the reoccurrence of reactions in the sampling probe. Experiments in ethyl levulinate oxidation were conducted in the reactor under several equivalence ratios, from 600 to 1000 K, 1 bar and 2 s residence time. Oxygenated species detected included methyl vinyl ketone, levulinic acid and ethyl acrylate. Ethylene, methane, carbon monoxide, hydrogen, oxygen and carbon dioxide were further quantified with a gas chromatography, coupled with a flame ionization detector and a thermal conductivity detector. The ethyl levulinate chemical kinetic model was first developed by Dr. Stephen Dooley, Trinity College Dublin, and simulated under the same conditions, using the Perfect-Stirred Reactor code in Chemkin software. In comparing the simulation results with experimental data, some discrepancies were noted; predictions of ethylene production were not well matched. The kinetic model was improved by updating several classes of reactions: unimolecular decomposition, H-abstraction, C-C and C-O beta-scissions of fuel radicals. The updated model was then compared again with experimental results and good agreement was achieved, proving that the concerted eliminated reaction is crucial for the kinetic mechanism formulation of ethyl levulinate. In addition, primary reaction pathways and sensitivity analysis were performed to describe the role of molecular structure in combustion (800 and 1000 K for ethyl levulinate oxidation in the jet-stirred reactor).

  15. Compact Modeling Solutions for Oxide-Based Resistive Switching Memories (OxRAM

    Directory of Open Access Journals (Sweden)

    Marc Bocquet

    2014-01-01

    Full Text Available Emerging non-volatile memories based on resistive switching mechanisms attract intense R&D efforts from both academia and industry. Oxide-based Resistive Random Acces Memories (OxRAM gather noteworthy performances, such as fast write/read speed, low power and high endurance outperforming therefore conventional Flash memories. To fully explore new design concepts such as distributed memory in logic, OxRAM compact models have to be developed and implemented into electrical simulators to assess performances at a circuit level. In this paper, we present compact models of the bipolar OxRAM memory based on physical phenomenons. This model was implemented in electrical simulators for single device up to circuit level.

  16. Experimental Study and Modeling of the Photocatalytic Oxidation of No in Indoor Conditions

    Science.gov (United States)

    Yu, Q. L.; Brouwers, H. J. H.; Ballari, M. M.

    Heterogeneous photocatalytic oxidation (PCO) has shown to be a promising air purifying technology. Nitrogen monoxide (NO) is one common indoor air pollutant. The present paper addresses the PCO reaction in indoor conditions using NO as target pollutant with the gypsum plasterboard as a special substrate and carbon-doped TiO2 as photocatalyst. A photocatalytic reaction setup is introduced for the assessment of the indoor air quality. The PCO effect of the carbon-doped TiO2 is evaluated using different light wavelengths. Furthermore, the influence of the reactor volume on the PCO rate is studied. The Langmuir-Hinshelwood model is applied to describe the photocatalytic reaction mechanism. Experimental results show the validity of the L-H model in the present research. Using this model, a mathematical expression is proposed to describe the concentration change in the reactor.

  17. A model of early formation of uranium molecular oxides in laser-ablated plasmas

    Science.gov (United States)

    Finko, Mikhail S.; Curreli, Davide; Weisz, David G.; Crowhurst, Jonathan C.; Rose, Timothy P.; Koroglu, Batikan; Radousky, Harry B.; Armstrong, Michael R.

    2017-12-01

    In this work, we present a newly constructed U x O y reaction mechanism that consists of 30 reaction channels (21 of which are reversible channels) for 11 uranium molecular species (including ions). Both the selection of reaction channels and calculation of corresponding rate coefficients is accomplished via a comprehensive literature review and application of basic reaction rate theory. The reaction mechanism is supplemented by a detailed description of oxygen plasma chemistry (19 species and 142 reaction channels) and is used to model an atmospheric laser ablated uranium plume via a 0D (global) model. The global model is used to analyze the evolution of key uranium molecular species predicted by the reaction mechanism, and the initial stage of formation of uranium oxide species.

  18. Mass transfer model for two-layer TBP oxidation reactions: Revision 1

    International Nuclear Information System (INIS)

    Laurinat, J.E.

    1994-01-01

    To prove that two-layer, TBP-nitric acid mixtures can be safely stored in the Canyon evaporators, it must be demonstrated that a runaway reaction between TBP and nitric acid will not occur. Previous bench-scale experiments showed that, at typical evaporator temperatures, this reaction is endothermic and therefore cannot run away, due to the loss of heat from evaporation of water in the organic layer. However, the reaction would be exothermic and could run away if the small amount of water in the organic layer evaporates before the nitric acid in this layer is consumed by the reaction. Provided that there is enough water in the aqueous layer, this would occur if the organic layer is sufficiently thick so that the rate of loss of water by evaporation exceeds the rate of replenishment due to mixing with the aqueous layer. Bubbles containing reaction products enhance the rate of transfer of water from the aqueous layer to the organic layer. These bubbles are generated by the oxidation of TBP and its reaction products in the organic layer and by the oxidation of butanol in the aqueous layer. Butanol is formed by the hydrolysis of TBP in the organic layer. For aqueous-layer bubbling to occur, butanol must transfer into the aqueous layer. Consequently, the rate of oxidation and bubble generation in the aqueous layer strongly depends on the rate of transfer of butanol from the organic to the aqueous layer. This report presents measurements of mass transfer rates for the mixing of water and butanol in two-layer, TBP-aqueous mixtures, where the top layer is primarily TBP and the bottom layer is comprised of water or aqueous salt solution. Mass transfer coefficients are derived for use in the modeling of two-layer TBP-nitric acid oxidation experiments

  19. 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...

  20. Modeling the oxidation of ebselen and other organoselenium compounds using explicit solvent networks.

    Science.gov (United States)

    Bayse, Craig A; Antony, Sonia

    2009-05-14

    The oxidation of dimethylselenide, dimethyldiselenide, S-methylselenenyl-methylmercaptan, and truncated and full models of ebselen (N-phenyl-1,2-benzisoselenazol-3(2H)-one) by methyl hydrogen peroxide has been modeled using density functional theory (DFT) and solvent-assisted proton exchange (SAPE), a method of microsolvation that employs explicit solvent networks to facilitate proton transfer reactions. The calculated activation barriers for these systems were substantially lower in energy (DeltaG(double dagger) + DeltaG(solv) = 13 to 26 kcal/mol) than models that neglect the participation of solvent in proton exchange. The comparison of two- and three-water SAPE networks showed a reduction in the strain in the model system but without a substantial reduction in the activation barriers. Truncating the ebselen model to N-methylisoselenazol-3(2H)-one gave a larger activation barrier than ebselen or N-methyl-1,2-benzisoselenazol-3(2H)-one but provided an efficient means of determining an initial guess for larger transition-state models. The similar barriers obtained for ebselen and Me(2)Se(2) (DeltaG(double dagger) + DeltaG(solv) = 20.65 and 20.40 kcal/mol, respectively) were consistent with experimentally determined rate constants. The activation barrier for MeSeSMe (DeltaG(double dagger) + DeltaG(solv) = 21.25 kcal/mol) was similar to that of ebselen and Me(2)Se(2) despite its significantly lower experimental rate for oxidation of an ebselen selenenyl sulfide by hydrogen peroxide relative to ebselen and ebselen diselenide. The disparity is attributed to intramolecular Se-O interactions, which decrease the nucleophilicity of the selenium center of the selenenyl sulfide.

  1. Fuzzy-logic modeling of Fenton's oxidation of anaerobically pretreated poultry manure wastewater.

    Science.gov (United States)

    Yetilmezsoy, Kaan

    2012-07-01

    A multiple inputs and multiple outputs (MIMO) fuzzy-logic-based model was proposed to estimate color and chemical oxygen demand (COD) removal efficiencies in the post-treatment of anaerobically pretreated poultry manure wastewater effluent using Fenton's oxidation process. Three main input variables including initial pH, Fe+2, and H2O2 dosages were fuzzified in a new numerical modeling scheme by the use of an artificial intelligence-based approach. Trapezoidal membership functions with eight levels were conducted for the fuzzy subsets, and a Mamdani-type fuzzy inference system was used to implement a total of 70 rules in the IF-THEN format. The product (prod) and the center of gravity (centroid) methods were applied as the inference operator and defuzzification methods, respectively. Fuzzy-logic predicted results were compared with the outputs of two first-order polynomial regression models derived in the scope of this study. Estimated results were also compared to the multiple regression approach by means of various descriptive statistical indicators, such as root mean-squared error, index of agreement, fractional variance, proportion of systematic error, etc. Results of the statistical analysis clearly revealed that, compared to conventional regression models, the proposed MIMO fuzzy-logic model produced very smaller deviations and demonstrated a superior predictive performance on forecasting of color and COD removal efficiencies with satisfactory determination coefficients over 0.98. Due to high capability of the fuzzy-logic methodology in capturing the non-linear interactions, it was demonstrated that a complex dynamic system, such as Fenton's oxidation, could be easily modeled.

  2. Effect of caffeic acid phenethyl ester on oxidant and anti-oxidant status of liver and serum in a rat model with acute methanol intoxication.

    Science.gov (United States)

    Yazgan, Ü C; Elbey, B; Kuş, S; Baykal, B; Keskin, I; Yılmaz, A; Şahin, A

    2017-05-01

    Methanol toxicity is one of the major public health problems because it can cause severe morbidity and mortality. Methanol intoxication causes changes in the balance between the production of free radicals and antioxidant capacity. We aimed to investigate the effects of caffeic acid phenethyl ester (CAPE) on the total oxidant status, total antioxidant status (TAS), and oxidative stress index (OSI) parameters of the liver and the serum in a rat model of acute methanol intoxication. Rats were treated with intraperitoneal (i.p.) Methotrexate (MTX) for 7 days. On the 8th day, i.p. Methanol was administered in the methanol, ethanol and CAPE groups. Four hours after methanol treatment, ethanol was injected i.p. in the ethanol group; CAPE (i.p.) in the CAPE group; serum physiologic i.p. in other groups. After 8 hours, rats were killed and the serum and the liver samples were obtained for biochemical analyses. The OSI value was significantly higher in the methanol group compared to the ethanol and CAPE groups. Serum TAS levels of the methanol group were significantly different compared to the control group, but not compared to the MTX group. The amelioration of oxidative stress was greater in the CAPE group compared to the ethanol group but was not statistically significant. This study demonstrates that CAPE treatment ameliorates oxidative stress in the serum and liver in a rat model of acute methanol intoxication.

  3. Arsenic mobilization in an oxidizing alkaline groundwater: Experimental studies, comparison and optimization of geochemical modeling parameters

    International Nuclear Information System (INIS)

    Hafeznezami, Saeedreza; Lam, Jacquelyn R.; Xiang, Yang; Reynolds, Matthew D.; Davis, James A.; Lin, Tiffany; Jay, Jennifer A.

    2016-01-01

    Arsenic (As) mobilization and contamination of groundwater affects millions of people worldwide. Progress in developing effective in-situ remediation schemes requires the incorporation of data from laboratory experiments and field samples into calibrated geochemical models. In an oxidizing aquifer where leaching of high pH industrial waste from unlined surface impoundments led to mobilization of naturally occurring As up to 2 mg L −1 , sequential extractions of solid phase As as well as, batch sediment microcosm experiments were conducted to understand As partitioning and solid-phase sorptive and buffering capacity. These data were combined with field data to create a series of geochemical models of the system with modeling programs PHREEQC and FITEQL. Different surface complexation modeling approaches, including component additivity (CA), generalized composite (GC), and a hybrid method were developed, compared and fitted to data from batch acidification experiments to simulate potential remediation scenarios. Several parameters strongly influence the concentration of dissolved As including pH, presence of competing ions (particularly phosphate) and the number of available sorption sites on the aquifer solids. Lowering the pH of groundwater to 7 was found to have a variable, but limited impact (<63%) on decreasing the concentration of dissolved As. The models indicate that in addition to lowering pH, decreasing the concentration of dissolved phosphate and/or increasing the number of available sorption sites could significantly decrease the As solubility to levels below 10 μg L −1 . The hybrid and GC modeling results fit the experimental data well (NRMSE<10%) with reasonable effort and can be implemented in further studies for validation. - Highlights: • Samples were collected from an oxidizing aquifer where high pH waste has led to mobilization of naturally occurring As. • Three surface complexation modeling approaches were used in modeling adsorption

  4. Role of oxidative tissue injury in the pathophysiology of experimentally induced equine laminitis: a comparison of 2 models.

    Science.gov (United States)

    Burns, T A; Westerman, T; Nuovo, G J; Watts, M R; Pettigrew, A; Yin, C; Belknap, J K

    2011-01-01

    Oxidative stress reportedly plays a role in sepsis-induced organ dysfunction and failure in many species. In septic horses, laminae are targeted; evidence of laminar oxidative stress has been reported experimentally in the black walnut extract (BWE) model. Carbohydrate (CHO)-induced laminitis may be more similar to clinical sepsis-related laminitis than the BWE model in that animals with CHO-induced disease commonly develop laminar failure. The role of oxidative stress in the CHO model remains unknown. Markers of oxidative stress will be increased in laminae from horses with BWE- and CHO-induced laminitis. Banked laminar tissue from various time points from animals subjected to BWE (n = 15) and CHO (n = 20) protocols. Laminar 4-hydroxynonenal (4-HNE) and protein carbonyl content were evaluated by slot blot analysis. Laminar 3-nitrotyrosine (3-NT) immunohistochemistry was performed. The number of laminar 3-NT (+) cells was increased at developmental and Obel grade 1 (OG1) time points in the BWE model (versus control [CON]; P= .013) and lower in OG1 tissues than CON in the CHO model (P = .04). No change in 4-HNE content was observed in the CHO model, and no increase in laminar protein carbonyl content was present in either model (P > .05). These results do not support a prominent role for oxidative stress at examined time points in CHO-overload laminitis and support transient oxidative stress in the BWE model. Tissue oxidation does not appear to be a central early pathophysiologic event in CHO-associated laminitis. Copyright © 2011 by the American College of Veterinary Internal Medicine.

  5. A thermo dynamical model for the shape and size effect on melting of boron carbide nanoparticles.

    Science.gov (United States)

    Antoniammal, Paneerselvam; Arivuoli, Dakshanamoorthy

    2012-02-01

    The size and shape dependence of the melting temperature of Boron Carbide (B4C) nanoparticles has been investigated with a numerical thermo dynamical approach. The problem considered in this paper is the inward melting of nanoparticles with spherical and cylindrical geometry. The cylindrical Boron Carbide (B4C) nanoparticles, whose melting point has been reported to decrease with decreasing particle radius, become larger than spherical shaped nanoparticle. Comparative investigation of the size dependence of the melting temperature with respect to the two shapes is also been done. The melting temperature obtained in the present study is approximately a dealing function of radius, in a good agreement with prediction of thermo dynamical model.

  6. Extending the benchmark simulation model no2 with processes for nitrous oxide production and side-stream nitrogen removal

    DEFF Research Database (Denmark)

    Boiocchi, Riccardo; Sin, Gürkan; Gernaey, Krist V.

    2015-01-01

    increased the total nitrogen removal by 10%; (ii) reduced the aeration demand by 16% compared to the base case, and (iii) the activity of ammonia-oxidizing bacteria is most influencing nitrous oxide emissions. The extended model provides a simulation platform to generate, test and compare novel control......In this work the Benchmark Simulation Model No.2 is extended with processes for nitrous oxide production and for side-stream partial nitritation/Anammox (PN/A) treatment. For these extensions the Activated Sludge Model for Greenhouse gases No.1 was used to describe the main waterline, whereas...... the Complete Autotrophic Nitrogen Removal (CANR) model was used to describe the side-stream (PN/A) treatment. Comprehensive simulations were performed to assess the extended model. Steady-state simulation results revealed the following: (i) the implementation of a continuous CANR side-stream reactor has...

  7. Vitamin D3 attenuates oxidative stress and cognitive deficits in a model of toxic demyelination.

    Science.gov (United States)

    Tarbali, Sepideh; Khezri, Shiva

    2016-01-01

    Multiple sclerosis (MS) is a demyelinating disease. The prevalence of MS is highest where environmental supplies of vitamin D are low. Cognitive deficits have been observed in patients with MS. Oxidative damage may contribute to the formation of MS lesions. Considering the involvement of hippocampus in MS, an attempt is made in this study to investigate the effects of vitamin D3 on behavioral process and the oxidative status in the dorsal hippocampus (CA1 area) following the induction of experimental demyelination in rats. Animals were divided into six groups. animals received no surgery and treatment; saline group: animals received normal saline; sham group: animals received 150 μl sesame oil IP; vitamin D3 group: animals received 5 μg/kg vitamin D3 IP; lysophosphatidyl choline (LPC) group (toxic demyelination's model): animals received LPC by stereotaxic intra-hippocampal injection of 2 μl LPC in CA1 area; Vitamin D3- treated group: animals were treated with vitamin D3 at doses of 5 μg/kg IP for 7 and 21 days post lesion. The spatial memory, biochemical parameters including catalase (CAT) activities and lipid peroxidation levels were investigated. Animals in LPC group had more deficits in spatial memory than the control group in radial arm maze. Vitamin D3 significantly improved spatial memory compared to LPC group. Also, results indicated that vitamin D3 caused a decrease in lipid peroxidation levels and an increase in CAT activities. Current findings suggest that vitamin D3 may have a protective effect on cognitive deficits and oxidative stress in toxic demyelination's model.

  8. Cardiovascular disease-related parameters and oxidative stress in SHROB rats, a model for metabolic syndrome.

    Directory of Open Access Journals (Sweden)

    Eunice Molinar-Toribio

    Full Text Available SHROB rats have been suggested as a model for metabolic syndrome (MetS as a situation prior to the onset of CVD or type-2 diabetes, but information on descriptive biochemical parameters for this model is limited. Here, we extensively evaluate parameters related to CVD and oxidative stress (OS in SHROB rats. SHROB rats were monitored for 15 weeks and compared to a control group of Wistar rats. Body weight was recorded weekly. At the end of the study, parameters related to CVD and OS were evaluated in plasma, urine and different organs. SHROB rats presented statistically significant differences from Wistar rats in CVD risk factors: total cholesterol, LDL-cholesterol, triglycerides, apoA1, apoB100, abdominal fat, insulin, blood pressure, C-reactive protein, ICAM-1 and PAI-1. In adipose tissue, liver and brain, the endogenous antioxidant systems were activated, yet there was no significant oxidative damage to lipids (MDA or proteins (carbonylation. We conclude that SHROB rats present significant alterations in parameters related to inflammation, endothelial dysfunction, thrombotic activity, insulin resistance and OS measured in plasma as well as enhanced redox defence systems in vital organs that will be useful as markers of MetS and CVD for nutrition interventions.

  9. Photochemical modelling of photo-oxidant levels over the Swiss plateau and emission reduction scenarios

    International Nuclear Information System (INIS)

    Rosselet, C.M.; Kerr, J.A.

    1993-05-01

    During summertime high pressure conditions, high photo-oxidant (O 3 , H 2 O 2 , PAN and others) levels are frequently observed in the planetary boundary layer in central Europe. It is well known that close to the earth's surface ozone is formed by complex reactions involving VOC, NO x , and sunlight. Substantial reductions of both precursors are needed to reduce photo-oxidant levels. In this context the reductions of the abundance of the precursors and the variation of their ratios is of great importance. Here we report model calculations from the Harwell Photochemical Trajectory Model of the levels of O 3 , H 2 O 2 and PAN along a trajectory over the Swiss Plateau from Lake Constance to Lake Geneva. These calculations are in satisfactory agreement with measurements made during the intensive observation period of the research program POLLUMET (Pollution and Meteorology in Switzerland). Sensitivity calculations of emission reduction scenarios indicate that on the Swiss Plateau the ozone production may be mainly NO x -limited; under conditions where the CO levels are closer to the upper limit within the range (120-600 ppbv). The calculated peak ozone level reduction caused by an exclusive NO x -emission reduction is about three times larger than that caused by an exclusive VOC reduction. The combined reduction of all precursor compounds is the most efficient strategy, although it is only marginally more efficient than the NO x -reduction scenario alone. (author) figs., tabs., 75 refs

  10. Intrinsic point defects in zinc oxide. Modeling of structural, electronic, thermodynamic and kinetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Erhart, P.

    2006-07-01

    The present dissertation deals with the modeling of zinc oxide on the atomic scale employing both quantum mechanical as well as atomistic methods. The first part describes quantum mechanical calculations based on density functional theory of intrinsic point defects in ZnO. To begin with, the geometric and electronic structure of vacancies and oxygen interstitials is explored. In equilibrium oxygen interstitials are found to adopt dumbbell and split interstitial configurations in positive and negative charge states, respectively. Semi-empirical self-interaction corrections allow to improve the agreement between the experimental and the calculated band structure significantly; errors due to the limited size of the supercells can be corrected by employing finite-size scaling. The effect of both band structure corrections and finite-size scaling on defect formation enthalpies and transition levels is explored. Finally, transition paths and barriers for the migration of zinc as well as oxygen vacancies and interstitials are determined. The results allow to interpret diffusion experiments and provide a consistent basis for developing models for device simulation. In the second part an interatomic potential for zinc oxide is derived. To this end, the Pontifix computer code is developed which allows to fit analytic bond-order potentials. The code is subsequently employed to obtain interatomic potentials for Zn-O, Zn-Zn, and O-O interactions. To demonstrate the applicability of the potentials, simulations on defect production by ion irradiation are carried out. (orig.)

  11. Treatment with antioxidants ameliorates oxidative damage in a mouse model of propionic acidemia.

    Science.gov (United States)

    Rivera-Barahona, Ana; Alonso-Barroso, Esmeralda; Pérez, Belén; Murphy, Michael P; Richard, Eva; Desviat, Lourdes R

    2017-09-01

    Oxidative stress contributes to the pathogenesis of propionic acidemia (PA), a life threatening disease caused by the deficiency of propionyl CoA-carboxylase, in the catabolic pathway of branched-chain amino acids, odd-number chain fatty acids and cholesterol. Patients develop multisystemic complications including seizures, extrapyramidal symptoms, basal ganglia deterioration, pancreatitis and cardiomyopathy. The accumulation of toxic metabolites results in mitochondrial dysfunction, increased reactive oxygen species and oxidative damage, all of which have been documented in patients' samples and in a hypomorphic mouse model. Here we set out to investigate whether treatment with a mitochondria-targeted antioxidant, MitoQ, or with the natural polyphenol resveratrol, which is reported to have antioxidant and mitochondrial activation properties, could ameliorate the altered redox status and its functional consequences in the PA mouse model. The results show that oral treatment with MitoQ or resveratrol decreases lipid peroxidation and the expression levels of DNA repair enzyme OGG1 in PA mouse liver, as well as inducing tissue-specific changes in the expression of antioxidant enzymes. Notably, treatment decreased the cardiac hypertrophy marker BNP that is found upregulated in the PA mouse heart. Overall, the results provide in vivo evidence to justify more in depth investigations of antioxidants as adjuvant therapy in PA. Copyright © 2017 Elsevier Inc. All rights reserved.

  12. Reactive Transport Modeling of Microbe-mediated Fe (II) Oxidation for Enhanced Oil Recovery

    Science.gov (United States)

    Surasani, V.; Li, L.

    2011-12-01

    Microbially Enhanced Oil Recovery (MEOR) aims to improve the recovery of entrapped heavy oil in depleted reservoirs using microbe-based technology. Reservoir ecosystems often contain diverse microbial communities those can interact with subsurface fluids and minerals through a network of nutrients and energy fluxes. Microbe-mediated reactions products include gases, biosurfactants, biopolymers those can alter the properties of oil and interfacial interactions between oil, brine, and rocks. In addition, the produced biomass and mineral precipitates can change the reservoir permeability profile and increase sweeping efficiency. Under subsurface conditions, the injection of nitrate and Fe (II) as the electron acceptor and donor allows bacteria to grow. The reaction products include minerals such as Fe(OH)3 and nitrogen containing gases. These reaction products can have large impact on oil and reservoir properties and can enhance the recovery of trapped oil. This work aims to understand the Fe(II) oxidation by nitrate under conditions relevant to MEOR. Reactive transport modeling is used to simulate the fluid flow, transport, and reactions involved in this process. Here we developed a complex reactive network for microbial mediated nitrate-dependent Fe (II) oxidation that involves both thermodynamic controlled aqueous reactions and kinetic controlled Fe (II) mineral reaction. Reactive transport modeling is used to understand and quantify the coupling between flow, transport, and reaction processes. Our results identify key parameter controls those are important for the alteration of permeability profile under field conditions.

  13. Modeling nucleation and growth of zinc oxide during discharge of primary zinc-air batteries

    Science.gov (United States)

    Stamm, Johannes; Varzi, Alberto; Latz, Arnulf; Horstmann, Birger

    2017-08-01

    Metal-air batteries are among the most promising next-generation energy storage devices. Relying on abundant materials and offering high energy densities, potential applications lie in the fields of electro-mobility, portable electronics, and stationary grid applications. Now, research on secondary zinc-air batteries is revived, which are commercialized as primary hearing aid batteries. One of the main obstacles for making zinc-air batteries rechargeable is their poor lifetime due to the degradation of alkaline electrolyte in contact with atmospheric carbon dioxide. In this article, we present a continuum theory of a commercial Varta PowerOne button cell. Our model contains dissolution of zinc and nucleation and growth of zinc oxide in the anode, thermodynamically consistent electrolyte transport in porous media, and multi-phase coexistance in the gas diffusion electrode. We perform electrochemical measurements and validate our model. Excellent agreement between theory and experiment is found and novel insights into the role of zinc oxide nucleation and growth and carbon dioxide dissolution for discharge and lifetime is presented. We demonstrate the implications of our work for the development of rechargeable zinc-air batteries.

  14. Modeling the Genetic Regulation of Cancer Metabolism: Interplay Between Glycolysis and Oxidative Phosphorylation

    Science.gov (United States)

    Yu, Linglin; Lu, Mingyang; Jia, Dongya; Ma, Jianpeng; Ben-Jacob, Eshel; Levine, Herbert; Kaipparettu, Benny Abraham; Onuchic, José N.

    2017-01-01

    Abnormal metabolism is a hallmark of cancer, yet its regulation remains poorly understood. Cancer cells were considered to utilize primarily glycolysis for ATP production, referred to as the Warburg effect. However, recent evidence suggests that oxidative phosphorylation (OXPHOS) plays a crucial role during cancer progression. Here we utilized a systems biology approach to decipher the regulatory principle of glycolysis and OXPHOS. Integrating information from literature, we constructed a regulatory network of genes and metabolites from which we extracted a core circuit containing HIF-1, AMPK, and ROS. Our circuit analysis showed that while normal cells have an oxidative state and a glycolytic state, cancer cells can access a hybrid state with both metabolic modes coexisting. This was due to higher ROS production and/or oncogene activation, such as RAS, MYC, and c-SRC. Guided by the model, we developed two signatures consisting of AMPK and HIF-1 downstream genes, respectively, to quantify the activity of glycolysis and OXPHOS. By applying the AMPK and HIF-1 signatures to TCGA patient transcriptomics data of multiple cancer types and single-cell RNA-seq data of lung adenocarcinoma, we confirmed an anti-correlation between AMPK and HIF-1 activities and the association of metabolic states with oncogenes. We propose that the hybrid phenotype contributes to metabolic plasticity, allowing cancer cells to adapt to various microenvironments. Using model simulations, our theoretical framework of metabolism can serve as a platform to decode cancer metabolic plasticity and design cancer therapies targeting metabolism. PMID:28202516

  15. A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model

    Science.gov (United States)

    D´Alessandro, Oriana; Pintos, Delfina García; Juan, Alfredo; Irigoyen, Beatriz; Sambeth, Jorge

    2015-12-01

    Density functional theory calculations (DFT + U) were performed on a low doping Mn-Ce composite oxide prepared from experimental data, including X-ray diffraction (XRD) and temperature-programmed reduction (TPR). We considered a 12.5% Mn-doped CeO2 solid solution with fluorite-type structure, where Mn replaces Ce4+ leading to an oxygen-deficient bulk structure. Then, we modeled the adsorption of phenol on the bare Ce0.875Mn0.125O1.9375(1 1 1) surface. We also studied the effect of water adsorption and dissociation on phenol adsorption on this surface, and compared the predictions of DFT + U calculations with diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements. The experimental results allowed us to both build a realistic model of the low doping Mn-Ce composite oxide and support the prediction that phenol is adsorbed as a phenoxy group with a tilt angle of about 70° with respect to the surface.

  16. A Microscale Modeling Tool for the Design and Optimization of Solid Oxide Fuel Cells

    Directory of Open Access Journals (Sweden)

    Shixue Liu

    2009-06-01

    Full Text Available A two dimensional numerical model of a solid oxide fuel cell (SOFC with electrode functional layers is presented. The model incorporates the partial differential equations for mass transport, electric conduction and electrochemical reactions in the electrode functional layers, the anode support layer, the cathode current collection layer and at the electrode/electrolyte interfaces. A dusty gas model is used in modeling the gas transport in porous electrodes. The model is capable of providing results in good agreement with the experimental I-V relationship. Numerical examples are presented to illustrate the applications of this numerical model as a tool for the design and optimization of SOFCs. For a stack assembly of a pitch width of 2 mm and an interconnect-electrode contact resistance of 0.025 Ωcm2, a typical SOFC stack cell should consist of a rib width of 0.9 mm, a cathode current collection layer thickness of 200–300 μm, a cathode functional layer thickness of 20–40 μm, and an anode functional layer thickness of 10–20 μm in order to achieve optimal performance.

  17. Annual and seasonal spatial models for nitrogen oxides in Tehran, Iran

    Science.gov (United States)

    Amini, Heresh; Taghavi-Shahri, Seyed-Mahmood; Henderson, Sarah B.; Hosseini, Vahid; Hassankhany, Hossein; Naderi, Maryam; Ahadi, Solmaz; Schindler, Christian; Künzli, Nino; Yunesian, Masud

    2016-09-01

    Very few land use regression (LUR) models have been developed for megacities in low- and middle-income countries, but such models are needed to facilitate epidemiologic research on air pollution. We developed annual and seasonal LUR models for ambient oxides of nitrogen (NO, NO2, and NOX) in the Middle Eastern city of Tehran, Iran, using 2010 data from 23 fixed monitoring stations. A novel systematic algorithm was developed for spatial modeling. The R2 values for the LUR models ranged from 0.69 to 0.78 for NO, 0.64 to 0.75 for NO2, and 0.61 to 0.79 for NOx. The most predictive variables were: distance to the traffic access control zone; distance to primary schools; green space; official areas; bridges; and slope. The annual average concentrations of all pollutants were high, approaching those reported for megacities in Asia. At 1000 randomly-selected locations the correlations between cooler and warmer season estimates were 0.64 for NO, 0.58 for NOX, and 0.30 for NO2. Seasonal differences in spatial patterns of pollution are likely driven by differences in source contributions and meteorology. These models provide a basis for understanding long-term exposures and chronic health effects of air pollution in Tehran, where such research has been limited.

  18. Review on modeling development for multiscale chemical reactions coupled transport phenomena in solid oxide fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Martin; Yuan, Jinliang; Sunden, Bengt [Department of Energy Sciences, Lund University, SE-221 00 Lund (Sweden)

    2010-05-15

    A literature study is performed to compile the state-of-the-art, as well as future potential, in SOFC modeling. Principles behind various transport processes such as mass, heat, momentum and charge as well as for electrochemical and internal reforming reactions are described. A deeper investigation is made to find out potentials and challenges using a multiscale approach to model solid oxide fuel cells (SOFCs) and combine the accuracy at microscale with the calculation speed at macroscale to design SOFCs, based on a clear understanding of transport phenomena, chemical reactions and functional requirements. Suitable methods are studied to model SOFCs covering various length scales. Coupling methods between different approaches and length scales by multiscale models are outlined. Multiscale modeling increases the understanding for detailed transport phenomena, and can be used to make a correct decision on the specific design and control of operating conditions. It is expected that the development and production costs will be decreased and the energy efficiency be increased (reducing running cost) as the understanding of complex physical phenomena increases. It is concluded that the connection between numerical modeling and experiments is too rare and also that material parameters in most cases are valid only for standard materials and not for the actual SOFC component microstructures. (author)

  19. A comprehensive adsorption study and modeling of antibiotics as a pharmaceutical waste by graphene oxide nanosheets.

    Science.gov (United States)

    Rostamian, Rahele; Behnejad, Hassan

    2018-01-01

    The adsorption behavior of tetracycline (TCN), doxycycline (DCN) as the most common antibiotics in veterinary and ciprofloxacin (CPN) onto graphene oxide nanosheets (GOS) in aqueous solution was evaluated. The four factors influencing the adsorption of antibiotics (initial concentration, pH, temperature and contact time) were studied. The results showed that initial pH ∼ 6 to 7 and contact time ∼ 100 - 200min are optimum for each drug. The monolayer adsorption capacity was reduced with the increasing temperature from 25°C to 45°C. Non-linear regressions were carried out in order to define the best fit model for every system. To do this, eight error functions were applied to predict the optimum model. Among various models, Hill and Toth isotherm models represented the equilibrium adsorption data of antibiotics while the kinetic data were well fitted by pseudo second-order (PSO) kinetic model (DCN and TCN) and Elovich (CPN) models. The maximum adsorption capacity (q max ) is found to be in the following order: CPN > DCN > TCN, obtained from sips equation at the same temperature. The GOS shows highest adsorption capacity towards CPN up to 173.4mgg -1 . The study showed that GOS can be removed more efficiently from water solution. Copyright © 2017 Elsevier Inc. All rights reserved.

  20. Accurate geometry scalable complementary metal oxide semiconductor modelling of low-power 90 nm amplifier circuits

    Directory of Open Access Journals (Sweden)

    Apratim Roy

    2014-05-01

    Full Text Available This paper proposes a technique to accurately estimate radio frequency behaviour of low-power 90 nm amplifier circuits with geometry scalable discrete complementary metal oxide semiconductor (CMOS modelling. Rather than characterising individual elements, the scheme is able to predict gain, noise and reflection loss of low-noise amplifier (LNA architectures made with bias, active and passive components. It reduces number of model parameters by formulating dependent functions in symmetric distributed modelling and shows that simple fitting factors can account for extraneous (interconnect effects in LNA structure. Equivalent-circuit model equations based on physical structure and describing layout parasites are developed for major amplifier elements like metal–insulator–metal (MIM capacitor, spiral symmetric inductor, polysilicon (PS resistor and bulk RF transistor. The models are geometry scalable with respect to feature dimensions, i.e. MIM/PS width and length, outer-dimension/turns of planar inductor and channel-width/fingers of active device. Results obtained with the CMOS models are compared against measured literature data for two 1.2 V amplifier circuits where prediction accuracy for RF parameters (S(21, noise figure, S(11, S(22 lies within the range of 92–99%.

  1. Operando X-ray investigation of solid oxide fuel cell model electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Volkov, Sergey Aleksandrovic

    2017-04-15

    A detailed study of three solid oxide fuel cells (SOFCs) related model systems is presented in this work with the aim of the better understanding of the structural changes in cell components associated with their operation. The first model system is an La{sub 0.6}Sr{sub 0.4}CoO{sub 3-d} (LSC) on yttria-stabilized zirconia (YSZ). Changes in the YSZ(100) single crystal surface structure buried under the squared LSC microelectrode were studied at a synchrotron under operational conditions. High flux photon beam at the synchrotron allowed access to the LSC/YSZ interface. Structural information from the substrate surface at an atomic scale was acquired. Element-specific anomalous XRD data allowed to distinguish between Y and Zr scattering contributions. For the first time, it was shown that the Y cation concentration at the electrode/electrolyte interface strongly depends on the sample environment and the applied potential. The second model system is a Pt/YSZ. Buried YSZ(111) surface and dense Pt film morphology changes under operational conditions were addressed. High-energy X-rays were necessary to collect surface-sensitive information from the interface due to highly absorbing Pt film. The main conclusion is - under conditions applied, the YSZ single crystal surface remains stable at an atomic level. A nagging topic of the Pt ''phase oxide'' formation at the Pt/YSZ interface during anodic polarization was also raised. Although XRD data did not show a clear evidence of PtO{sub x} presence at the interface, energy-dispersive X-ray analysis of the film cross-cut profile after the synchrotron experiment revealed distinct oxygen signal from delaminated parts of the film. Last but not least, the structure of a ZrO{sub 2} ultrathin film grown on a Pt{sub 3}Zr(0001) single crystal was studied in ultra-high vacuum for the first time be means of SXRD. This model system is aiming to improve understanding of the electrolyte materials based on ZrO{sub 2} (e

  2. Operando X-ray investigation of solid oxide fuel cell model electrodes

    International Nuclear Information System (INIS)

    Volkov, Sergey Aleksandrovic

    2017-04-01

    A detailed study of three solid oxide fuel cells (SOFCs) related model systems is presented in this work with the aim of the better understanding of the structural changes in cell components associated with their operation. The first model system is an La 0.6 Sr 0.4 CoO 3-d (LSC) on yttria-stabilized zirconia (YSZ). Changes in the YSZ(100) single crystal surface structure buried under the squared LSC microelectrode were studied at a synchrotron under operational conditions. High flux photon beam at the synchrotron allowed access to the LSC/YSZ interface. Structural information from the substrate surface at an atomic scale was acquired. Element-specific anomalous XRD data allowed to distinguish between Y and Zr scattering contributions. For the first time, it was shown that the Y cation concentration at the electrode/electrolyte interface strongly depends on the sample environment and the applied potential. The second model system is a Pt/YSZ. Buried YSZ(111) surface and dense Pt film morphology changes under operational conditions were addressed. High-energy X-rays were necessary to collect surface-sensitive information from the interface due to highly absorbing Pt film. The main conclusion is - under conditions applied, the YSZ single crystal surface remains stable at an atomic level. A nagging topic of the Pt ''phase oxide'' formation at the Pt/YSZ interface during anodic polarization was also raised. Although XRD data did not show a clear evidence of PtO x presence at the interface, energy-dispersive X-ray analysis of the film cross-cut profile after the synchrotron experiment revealed distinct oxygen signal from delaminated parts of the film. Last but not least, the structure of a ZrO 2 ultrathin film grown on a Pt 3 Zr(0001) single crystal was studied in ultra-high vacuum for the first time be means of SXRD. This model system is aiming to improve understanding of the electrolyte materials based on ZrO 2 (e.g. YSZ) at an atomic level. The

  3. An SOA model for toluene oxidation in the presence of inorganic aerosols.

    Science.gov (United States)

    Cao, Gang; Jang, Myoseon

    2010-01-15

    A predictive model for secondary organic aerosol (SOA) formation including both partitioning and heterogeneous reactions is explored for the SOA produced from the oxidation of toluene in the presence of inorganic seed aerosols. The predictive SOA model comprises the explicit gas-phase chemistry of toluene, gas-particle partitioning, and heterogeneous chemistry. The resulting products from the explicit gas phase chemistry are lumped into several classes of chemical species based on their vapor pressure and reactivity for heterogeneous reactions. Both the gas-particle partitioning coefficient and the heterogeneous reaction rate constant of each lumped gas-phase product are theoretically determined using group contribution and molecular structure-reactivity. In the SOA model, the predictive SOA mass is decoupled into partitioning (OM(P)) and heterogeneous aerosol production (OM(H)). OM(P) is estimated from the SOA partitioning model developed by Schell et al. (J. Geophys. Res. 2001, 106, 28275-28293 ) that has been used in a regional air quality model (CMAQ 4.7). OM(H) is predicted from the heterogeneous SOA model developed by Jang et al. (Environ. Sci. Technol. 2006, 40, 3013-3022 ). The SOA model is evaluated using a number of the experimental SOA data that are generated in a 2 m(3) indoor Teflon film chamber under various experimental conditions (e.g., humidity, inorganic seed compositions, NO(x) concentrations). The SOA model reasonably predicts not only the gas-phase chemistry, such as the ozone formation, the conversion of NO to NO(2), and the toluene decay, but also the SOA production. The model predicted that the OM(H) fraction of the total toluene SOA mass increases as NO(x) concentrations decrease: 0.73-0.83 at low NO(x) levels and 0.17-0.47 at middle and high NO(x) levels for SOA experiments with high initial toluene concentrations. Our study also finds a significant increase in the OM(H) mass fraction in the SOA generated with low initial toluene

  4. Modeling Strength Degradation of Fiber-Reinforced Ceramic-Matrix Composites Subjected to Cyclic Loading at Elevated Temperatures in Oxidative Environments

    Science.gov (United States)

    Longbiao, Li

    2018-02-01

    In this paper, the strength degradation of non-oxide and oxide/oxide fiber-reinforced ceramic-matrix composites (CMCs) subjected to cyclic loading at elevated temperatures in oxidative environments has been investigated. Considering damage mechanisms of matrix cracking, interface debonding, interface wear, interface oxidation and fibers fracture, the composite residual strength model has been established by combining the micro stress field of the damaged composites, the damage models, and the fracture criterion. The relationships between the composite residual strength, fatigue peak stress, interface debonding, fibers failure and cycle number have been established. The effects of peak stress level, initial and steady-state interface shear stress, fiber Weibull modulus and fiber strength, and testing temperature on the degradation of composite strength and fibers failure have been investigated. The evolution of residual strength versus cycle number curves of non-oxide and oxide/oxide CMCs under cyclic loading at elevated temperatures in oxidative environments have been predicted.

  5. Establishment and calibration of consensus process model for nitrous oxide dynamics in water quality engineering

    DEFF Research Database (Denmark)

    Domingo-Felez, Carlos

    Research on biological nitrogen removal (BNR) in wastewater treatment plants (WWTP) has historically focused on achieving good effluent quality, with more recent attention to energy savings and carbon dioxide (CO2) foot-prints. Novel processes and operating conditions are being implemented...... production pathways have been identified from pure culture studies, while mechanisms are still being unravelled. Heterotrophic bacteria (HB) and ammonium oxidizing bacteria (AOB) are well known to produce N2O. However, the effect of environmental factors on N2O production is not yet well understood. Current...... process modelling efforts aim to reproduce ex-perimental data with mathematical equations, structuring our understanding of the system. Various mechanistic models with different structures describ-ing N2O production have been proposed, but no consensus exists between researchers. Hence, the existing plant...

  6. Fenton Process Coupled to Ultrasound and UV Light Irradiation for the Oxidation of a Model Pollutant

    Directory of Open Access Journals (Sweden)

    Karen E. Barrera-Salgado

    2016-01-01

    Full Text Available The Fenton process coupled to photosonolysis (UV light and Us, using Fe2O3 catalyst supported on Al2O3, was used to oxidize a model pollutant like acid green 50 textile dye (AG50. Dye degradation was followed by AG50 concentration decay analyses. It was observed that parameters like iron content on a fixed amount of catalyst supporting material, catalyst annealing temperature, initial dye concentration, and the solution pH influence the overall treatment efficiency. High removal efficiencies of the model pollutant are achieved. The stability and reusability tests of the Fe2O3 catalyst show that the catalyst can be used up to three cycles achieving high discoloration. Thus, this catalyst is highly efficient for the degradation of AG50 in the Fenton process.

  7. Improving Representation of the Nitrous Oxide Cycle in Ocean Biogeochemical Models

    Science.gov (United States)

    Suntharalingam, P.; Buitenhuis, E.; Le Quere, C.; O'Meara, S.; Nevison, C. D.; Bange, H. W.; Butler, J. H.; Elkins, J. W.

    2011-12-01

    The processes governing the marine nitrous oxide cycle, oceanic distribution, and flux to the atmosphere display distinct heterogeneity. The primary pathway for N2O production in the oxygenated open ocean is believed to be nitrification during the oxidation of ammonium to nitrate. However, mechanisms of marine N2O production and consumption display significant sensitivity to local oxygen concentration. Oxygen minimum zones such as the Arabian Sea and Eastern Equatorial Pacific are characterized by large gradients in sub-surface N2O, and high rates of N2O turnover that significantly exceed those observed in the open ocean. A range of processes is believed to govern N2O formation in these regions, including enhanced nitrification, and a coupling of nitrification and denitrification pathways. N2O is also depleted via denitrification in anoxic zones. This spatial heterogeneity presents challenges to the development of effective model parameterizations for ocean N2O; i.e., parameterizations that also display reliable predictive capability under conditions of changing ocean circulation, productivity, and oxygen distribution. In this analysis we use the ocean biogeochemistry model NEMO-PlankTOM to evaluate a range of recent empirical parameterizations for marine N2O formation. We contrast these parameterizations with a recently developed process-based model of oceanic N2O. Simulations are evaluated using a global database of oceanic N2O measurements. Evaluation metrics include surface concentrations, depth profiles, and regional averages. We also discuss the challenges of developing a successful representation of the marine N2O cycle, given specific limitations of the present generation of global ocean biogeochemistry models.

  8. Modeling on oxide dependent 2DEG sheet charge density and threshold voltage in AlGaN/GaN MOSHEMT

    Science.gov (United States)

    Panda, J.; Jena, K.; Swain, R.; Lenka, T. R.

    2016-04-01

    We have developed a physics based analytical model for the calculation of threshold voltage, two dimensional electron gas (2DEG) density and surface potential for AlGaN/GaN metal oxide semiconductor high electron mobility transistors (MOSHEMT). The developed model includes important parameters like polarization charge density at oxide/AlGaN and AlGaN/GaN interfaces, interfacial defect oxide charges and donor charges at the surface of the AlGaN barrier. The effects of two different gate oxides (Al2O3 and HfO2) are compared for the performance evaluation of the proposed MOSHEMT. The MOSHEMTs with Al2O3 dielectric have an advantage of significant increase in 2DEG up to 1.2 × 1013 cm-2 with an increase in oxide thickness up to 10 nm as compared to HfO2 dielectric MOSHEMT. The surface potential for HfO2 based device decreases from 2 to -1.6 eV within 10 nm of oxide thickness whereas for the Al2O3 based device a sharp transition of surface potential occurs from 2.8 to -8.3 eV. The variation in oxide thickness and gate metal work function of the proposed MOSHEMT shifts the threshold voltage from negative to positive realizing the enhanced mode operation. Further to validate the model, the device is simulated in Silvaco Technology Computer Aided Design (TCAD) showing good agreement with the proposed model results. The accuracy of the developed calculations of the proposed model can be used to develop a complete physics based 2DEG sheet charge density and threshold voltage model for GaN MOSHEMT devices for performance analysis.

  9. Fuzzy-logic modeling of Fenton's strong chemical oxidation process treating three types of landfill leachates.

    Science.gov (United States)

    Sari, Hanife; Yetilmezsoy, Kaan; Ilhan, Fatih; Yazici, Senem; Kurt, Ugur; Apaydin, Omer

    2013-06-01

    Three multiple input and multiple output-type fuzzy-logic-based models were developed as an artificial intelligence-based approach to model a novel integrated process (UF-IER-EDBM-FO) consisted of ultrafiltration (UF), ion exchange resins (IER), electrodialysis with bipolar membrane (EDBM), and Fenton's oxidation (FO) units treating young, middle-aged, and stabilized landfill leachates. The FO unit was considered as the key process for implementation of the proposed modeling scheme. Four input components such as H(2)O(2)/chemical oxygen demand ratio, H(2)O(2)/Fe(2+) ratio, reaction pH, and reaction time were fuzzified in a Mamdani-type fuzzy inference system to predict the removal efficiencies of chemical oxygen demand, total organic carbon, color, and ammonia nitrogen. A total of 200 rules in the IF-THEN format were established within the framework of a graphical user interface for each fuzzy-logic model. The product (prod) and the center of gravity (centroid) methods were performed as the inference operator and defuzzification methods, respectively, for the proposed prognostic models. Fuzzy-logic predicted results were compared to the outputs of multiple regression models by means of various descriptive statistical indicators, and the proposed methodology was tested against the experimental data. The testing results clearly revealed that the proposed prognostic models showed a superior predictive performance with very high determination coefficients (R (2)) between 0.930 and 0.991. This study indicated a simple means of modeling and potential of a knowledge-based approach for capturing complicated inter-relationships in a highly non-linear problem. Clearly, it was shown that the proposed prognostic models provided a well-suited and cost-effective method to predict removal efficiencies of wastewater parameters prior to discharge to receiving streams.

  10. Modelling of chalcopyrite oxidation reactions in the Outokumpu flash smelting process

    Energy Technology Data Exchange (ETDEWEB)

    Ahokainen, T.; Jokilaakso, A. [Helsinki Univ. of Technology, Otaniemi (Finland)

    1996-12-31

    A mathematical model for simulating oxidation reactions of chalcopyrite particles together with momentum, heat and mass transfer between particle and gas phase in a flash smelting furnace reaction shaft is presented. In simulation, the equations governing the gas flow are solved numerically with a commercial fluid flow package, Phoenics. The particle phase is introduced into the gas flow by a Particle Source In Cell (PSIC) - technique, where a number of discrete particles is tracked in a gas flow and the relevant source terms for momentum, mass, and heat transfer are added to the gas phase equations. The gas phase equations used are elliptic in nature and the fluid turbulence is described by the (k-{epsilon}) -model. Thermal gas phase radiation is simulated with a six-flux radiation model. The chemical reactions of concentrate particles are assumed to happen at two sharp interfaces, and a shrinking core model is applied to describe the mass transfer of chemical species through the reaction product layer. In a molten state, the oxygen consumption is controlled by a film penetration concept. The reacting concentrate particles are a mixture of chalcopyrite and silica. Also a certain amount of pure inert silica is fed to the process as flux. In the simulations the calculation domain includes the concentrate burner and a cylindrical reaction shaft of an industrial scale flash smelting furnace. Some examples about the simulations carried out by the combustion model are presented. (author)

  11. Interaction of Model Inhibitor Compounds with Minimalist Cluster Representations of Hydroxyl Terminated Metal Oxide Surfaces

    Directory of Open Access Journals (Sweden)

    Christopher D. Taylor

    2018-01-01

    Full Text Available The computational modeling of corrosion inhibitors at the level of molecular interactions has been pursued for decades, and recent developments are allowing increasingly realistic models to be developed for inhibitor–inhibitor, inhibitor–solvent and inhibitor–metal interactions. At the same time, there remains a need for simplistic models to be used for the purpose of screening molecules for proposed inhibitor performance. Herein, we apply a reductionist model for metal surfaces consisting of a metal cation with hydroxide ligands and use quantum chemical modeling to approximate the free energy of adsorption for several imidazoline class candidate corrosion inhibitors. The approximation is made using the binding energy and the partition coefficient. As in some previous work, we consider different methods for incorporating solvent and reference systems for the partition coefficient. We compare the findings from this short study with some previous theoretical work on similar systems. The binding energies for the inhibitors to the metal hydroxide clusters are found to be intermediate to the binding energies calculated in other work for bare metal vs. metal oxide surfaces. The method is applied to copper, iron, aluminum and nickel metal systems.

  12. A simplified model of nitric oxide emission from a circulating fluidized bed combustor

    Energy Technology Data Exchange (ETDEWEB)

    Talukdar, J.; Basu, P. [Technical University of Nova Scotia, Halifax, NS (Canada)

    1995-10-01

    A simplified mathematical model leading to a closed form of solution is developed for estimation of nitric oxide emission from a coal fired circulating fluidized bed (CFB) furnace. The furnace is divided into two sections: a lower section below and an upper section above the secondary air injection level. Reactions in the cyclone and the return leg are neglected. Furnace dimensions, coal feed rate, coal composition and furnace temperature are inputs to the model which was validated against several pilot scale and commercial units. Experimental results from two pilot plants and two commercial power plants agree with model predictions. A sensitivity analysis was carried out using the model to examine the effect of different operating parameters and coal properties on the overall NO emission from the furnace. It was found that excess air and furnace temperature are most important factors influencing the NO emission level. The primary to secondary air ratio influences the NO emission level reasonably. Properties of coal are other factors which affect the NO emission to a large extent. The model, though it involves some simplification, predicts the overall emission of NO with a level of accuracy accepted in commercial operation. 27 refs., 8 figs., 2 tabs.

  13. 3-D GCM modelling of thermospheric nitric oxide during the 2003 Halloween storm

    Directory of Open Access Journals (Sweden)

    A. L. Dobbin

    2006-09-01

    Full Text Available Numerical modelling of thermospheric temperature changes associated with periods of high geomagnetic activity are often inaccurate due to unrealistic representation of nitric oxide (NO densities and associated 5.3-μm radiative cooling. In previous modelling studies, simplistic parameterisations of NO density and variability have often been implemented in order to constrain thermospheric temperature predictions and post storm recovery timescales during and following periods of high auroral activity. In this paper we use the University College London (UCL 3-D Coupled Thermosphere and Middle Atmosphere (CMAT General Circulation Model to simulate the 11-day period from 23 October to 3 November 2003, during which the Earth experienced some of the largest geomagnetic activity ever recorded; the so called "Halloween storm". This model has recently been updated to include a detailed self consistent calculation of NO production and transport. Temperatures predicted by the model compare well with those observed by the UCL Fabry Perot Interferometer at Kiruna, northern Sweden, when changes in solar and auroral activity are taken into account in the calculation of NO densities. The spatial distribution of predicted temperatures at approximately 250-km altitude is also discussed. Simulated NO densities at approximately 110 km are presented. Large quantities of NO are found to be present at to the equator, one to two days after the most intense period of geomagnetic activity. This is the first 3-D GCM simulation of NO production and transport over the 2003 Halloween storm period.

  14. 3-D GCM modelling of thermospheric nitric oxide during the 2003 Halloween storm

    Energy Technology Data Exchange (ETDEWEB)

    Dobbin, A.L.; Griffin, E.M.; Aylward, A.D.; Millward, G.H. [University College London (United Kingdom). Atmospheric Physics Lab.

    2006-07-01

    Numerical modelling of thermospheric temperature changes associated with periods of high geomagnetic activity are often inaccurate due to unrealistic representation of nitric oxide (NO) densities and associated 5.3-{mu}m radiative cooling. In previous modelling studies, simplistic parameterisations of NO density and variability have often been implemented in order to constrain thermospheric temperature predictions and post storm recovery timescales during and following periods of high auroral activity. In this paper we use the University College London (UCL) 3-D Coupled Thermosphere and Middle Atmosphere (CMAT) General Circulation Model to simulate the 11-day period from 23 October to 3 November 2003, during which the Earth experienced some of the largest geomagnetic activity ever recorded; the so called ''Halloween storm''. This model has recently been updated to include a detailed self consistent calculation of NO production and transport. Temperatures predicted by the model compare well with those observed by the UCL Fabry Perot Interferometer at Kiruna, northern Sweden, when changes in solar and auroral activity are taken into account in the calculation of NO densities. The spatial distribution of predicted temperatures at approximately 250-km altitude is also discussed. Simulated NO densities at approximately 110 km are presented. Large quantities of NO are found to be present at to the equator, one to two days after the most intense period of geomagnetic activity. This is the first 3-D GCM simulation of NO production and transport over the 2003 Halloween storm period. (orig.)

  15. Parameter Identification of the 2-Chlorophenol Oxidation Model Using Improved Differential Search Algorithm

    Directory of Open Access Journals (Sweden)

    Guang-zhou Chen

    2015-01-01

    Full Text Available Parameter identification plays a crucial role for simulating and using model. This paper firstly carried out the sensitivity analysis of the 2-chlorophenol oxidation model in supercritical water using the Monte Carlo method. Then, to address the nonlinearity of the model, two improved differential search (DS algorithms were proposed to carry out the parameter identification of the model. One strategy is to adopt the Latin hypercube sampling method to replace the uniform distribution of initial population; the other is to combine DS with simplex method. The results of sensitivity analysis reveal the sensitivity and the degree of difficulty identified for every model parameter. Furthermore, the posteriori probability distribution of parameters and the collaborative relationship between any two parameters can be obtained. To verify the effectiveness of the improved algorithms, the optimization performance of improved DS in kinetic parameter estimation is studied and compared with that of the basic DS algorithm, differential evolution, artificial bee colony optimization, and quantum-behaved particle swarm optimization. And the experimental results demonstrate that the DS with the Latin hypercube sampling method does not present better performance, while the hybrid methods have the advantages of strong global search ability and local search ability and are more effective than the other algorithms.

  16. An experimental and modeling study of the low- and high-temperature oxidation of cyclohexane

    Science.gov (United States)

    Serinyel, Zeynep; Herbinet, Olivier; Frottier, Ophélie; Dirrenberger, Patricia; Warth, Valérie; Glaude, Pierre Alexandre; Battin-Leclerc, Frédérique

    2013-01-01

    The experimental study of the oxidation of cyclohexane has been performed in a jet-stirred reactor at temperatures ranging from 500 to 1100 K (low- and intermediate temperature zones including the negative temperature-coefficient area), at a residence time of 2 s and for dilute mixtures with equivalence ratios of 0.5, 1, and 2. Experiments were carried out at quasi-atmospheric pressure (1.07 bar). The fuel and reaction product mole fractions were measured using online gas chromatography. A total of 34 reaction products have been detected and quantified in this study. Typical reaction products formed in the low-temperature oxidation of cyclohexane include cyclic ethers (1,2-epoxycyclohexane and 1,4-epoxycyclohexane), 5-hexenal (formed from the rapid decomposition of 1,3-epoxycyclohexane), cyclohexanone, and cyclohexene, as well as benzene and phenol. Cyclohexane displays high low-temperature reactivity with well-marked negative temperature-coefficient (NTC) behavior at equivalence ratios 0.5 and 1. The fuel-rich system (ϕ = 2) is much less reactive in the same region and exhibits no NTC. To the best of our knowledge, this is the first jet-stirred reactor study to report NTC in cyclohexane oxidation. Laminar burning velocities were also measured by the heated burner method at initial gas temperatures of 298, 358, and 398 K and at 1 atm. The laminar burning velocity values peak at ϕ = 1.1 and are measured as 40 and 63.1 cm/s for Ti = 298 and 398 K, respectively. An updated detailed chemical kinetic model including low-temperature pathways was used to simulate the present (jet-stirred reactor and laminar burning velocity) and literature experimental (laminar burning velocity, rapid compression machine, and shock tube ignition delay times) data. Reasonable agreement is observed with most of the products observed in our reactor, as well as the literature experimental data considered in this paper. PMID:24124264

  17. Quantitative analysis of anaerobic oxidation of methane (AOM) in marine sediments: A modeling perspective

    Science.gov (United States)

    Regnier, P.; Dale, A. W.; Arndt, S.; LaRowe, D. E.; Mogollón, J.; Van Cappellen, P.

    2011-05-01

    Recent developments in the quantitative modeling of methane dynamics and anaerobic oxidation of methane (AOM) in marine sediments are critically reviewed. The first part of the review begins with a comparison of alternative kinetic models for AOM. The roles of bioenergetic limitations, intermediate compounds and biomass growth are highlighted. Next, the key transport mechanisms in multi-phase sedimentary environments affecting AOM and methane fluxes are briefly treated, while attention is also given to additional controls on methane and sulfate turnover, including organic matter mineralization, sulfur cycling and methane phase transitions. In the second part of the review, the structure, forcing functions and parameterization of published models of AOM in sediments are analyzed. The six-orders-of-magnitude range in rate constants reported for the widely used bimolecular rate law for AOM emphasizes the limited transferability of this simple kinetic model and, hence, the need for more comprehensive descriptions of the AOM reaction system. The derivation and implementation of more complete reaction models, however, are limited by the availability of observational data. In this context, we attempt to rank the relative benefits of potential experimental measurements that should help to better constrain AOM models. The last part of the review presents a compilation of reported depth-integrated AOM rates (ΣAOM). These rates reveal the extreme variability of ΣAOM in marine sediments. The model results are further used to derive quantitative relationships between ΣAOM and the magnitude of externally impressed fluid flow, as well as between ΣAOM and the depth of the sulfate-methane transition zone (SMTZ). This review contributes to an improved understanding of the global significance of the AOM process, and helps identify outstanding questions and future directions in the modeling of methane cycling and AOM in marine sediments.

  18. Process flow model of solid oxide fuel cell system supplied with sewage biogas

    Science.gov (United States)

    Van herle, J.; Maréchal, F.; Leuenberger, S.; Membrez, Y.; Bucheli, O.; Favrat, D.

    A model for a 100 kW class solid oxide fuel cell (SOFC) system running on biogas from a sewage sludge digestion plant was implemented in a process flow scheme using external steam reforming. The model stack consisted of planar anode supported cells operated at 800 °C displaying state-of-the-art electrochemical performance (0.15 W/cm 2 at 80% fuel utilisation). Real annual data from an existing sewage plant were used as input to the model. From the input of 43 m 3/h biogas (63% CH 4), equivalent to 269 kW (higher heating value, HHV), the SOFC stack was calculated to deliver 131 kW el electricity (48.7%) using a steam-to-carbon ratio of 0.5. This would allow the sewage site to more than cover its own electrical needs, hence to depollute the waste stream at negative energy cost. In its current exploitation using a low efficient gas engine (130 kW), the site is only ≈50% self-sufficient. Special attention was given to the thermal balance of the stack. The stack developed heat (143 kW) could be balanced by endothermal reforming (78 kW) and by cathode excess air λ (=3), allowing a temperature difference between stack inlet and outlet of 200 K. The case was compared to other fuel scenarios. Steam-added biogas behaves basically identically to steam-reformed methane. For partial oxidation of biogas or pure hydrogen feeding, electrical efficiency drops to under 43% while λ needs to be raised to 4.5 to maintain the 200 K thermal gradient over the stack.

  19. A UPS study of the thermal reduction of fully oxidized V2O5/TiO2(001-anatase) model catalysts

    International Nuclear Information System (INIS)

    Silversmit, G.; Poelman, H.; Depla, D.; Poelman, D.; DE Gryse, R.; Marin, G.B.; Barrett, N.

    2004-01-01

    Full text: Vanadium oxides are important catalysts in various industrial processes. Supported vanadium oxides have enhanced catalytic properties as compared to unsupported vanadium oxides. Model systems, consisting of a thin vanadium oxide layer deposited on a crystalline support, are used to study supported vanadium oxides. As calcined industrial powder systems contain V 5+ , representative model systems should also have fully oxidized vanadium oxide layers. DC magnetron sputtering in a pure O 2 atmosphere is used as deposition technique in order to develop fully oxidized V 2 O 5 /TiO 2 (001-anatase) model catalysts. Vanadium oxide layers deposited with magnetron sputtering on mineral TiO 2 (001-anatase) supports were examined with UPS (hv=150 eV) at the SA73 beamline of the S.ACO storage ring (LURE, France) by recording the valence band and the V3p, Ti3p and O2s core line spectra. Ex-situ depositions did not yield fully oxidized vanadium oxide layers. Fully oxidized vanadium oxide layers on TiO 2 (001-anatase) can be obtained by in-situ depositions. The in-situ deposited layers are gradually reduced upon irradiation with the monochromated synchrotron beam. The thermal behaviour of the V 2 O 5 /TiO 2 (001-anatase) system was studied up to approximately 240 deg C for a layer thickness of 16 Angstroms. The heating induced a reduction of the vanadium oxide layer. Furthermore, the thickness of the layers diminished by the heating: more than 8 Angstroms vanadium oxide disappeared. A re-oxidation did not restore the vanadium oxide layer completely to the V 5+ oxidation state

  20. A model for the description of oxidation in sulfidic waste rock dumps

    International Nuclear Information System (INIS)

    Bennett, J. W.; Pantelis, G.; Ritchie, A.I.M.; Stepanyants, Y.A.

    2000-03-01

    Basic mathematical equations which describe the processes of sulfide oxidation and gas and water transport in waste rock dumps are presented and discussed. The governing equations account for gas and water flow, vaporisation and condensation with latent heat effects, heat transport and mass balance. Gas, water and solid phases are assumed to be in local thermal equilibrium at all times. Air is approximated as an ideal three-component gas. Different semi-empirical relationships between physical values are used: Darcy's law for fluid flow, ideal gas law, the Van Genuchten formula for the relationship between degree of water saturation and pressure head, Mualem's formula for the relative hydraulic conductivity as a function of pressure head, etc. Some important global quantities, such as the fraction of sulfide sulfur oxidised and the global oxidation rate, are defined and considered as functions of time. The full set of equations is collected and presented in explicit form, convenient for further numerical modelling. The glossary of some technical terms and the table of definitions of the main parameters as well as their units and characteristic values are given

  1. A Summary of the NASA Lightning Nitrogen Oxides Model (LNOM) and Recent Results

    Science.gov (United States)

    Koshak, William; Peterson, Harld

    2011-01-01

    The NASA Marshall Space Flight Center introduced the Lightning Nitrogen Oxides Model (LNOM) a couple of years ago to combine routine state-of-the-art measurements of lightning with empirical laboratory results of lightning NOx production. The routine measurements included VHF lightning source data [such as from the North Alabama Lightning Mapping Array (LMA)], and ground flash location, peak current, and stroke multiplicity data from the National Lightning Detection Network(TradeMark) (NLDN). Following these initial runs of LNOM, the model was updated to include several non-return stroke lightning NOx production mechanisms, and provided the impact of lightning NOx on an August 2006 run of CMAQ. In this study, we review the evolution of the LNOM in greater detail and discuss the model?s latest upgrades and applications. Whereas previous applications were limited to five summer months of data for North Alabama thunderstorms, the most recent LNOM analyses cover several years. The latest statistics of ground and cloud flash NOx production are provided.

  2. alpha-pinene oxidation by OH : Box model simulation of experimental results

    Science.gov (United States)

    Capouet, M.; Fantechi, G.; Peeters, J.; Noziere, B.; Muller, J.-F.

    2003-04-01

    A detailed gas-phase mechanism for the oxidation of alpha-pinene and pinonaldehyde by OH in the presence of NOx (Peeters et al., 2001; Fantechi et al., 2002) has been implemented in a box model. A module describing the gas/particle partitioning of the semi-volatile products has been developed and coupled to the gas-phase model. The estimation of the gas/particle partitioning coefficients requires the prediction of the saturation vapour pressures for the compounds produced in the mechanism. The method developed in this work is outlined and compared with two published methods : The Marrero and Gani (2001) and the UNIFAC ( Asher et al, 2002) methods. In order to validate the gas-phase mechanism and the partitioning model, we present comparisons of simulations results with time-dependent product concentrations measured in a series of laboratories experiments performed by Noziere et al. (1999). In these experiments, gaseous products as well as total secondary organic aerosol were measured in a variety of conditions (initial alpha-pinene, NOx, type of lamp and radical precursor). The results of these comparisons are discussed. An excellent agreement is generally observed for most gaseous products, in contrast with a very poor match between modelled and observed aerosol concentrations, pointing to the existence of missing heterogeneous processes.

  3. Prediction model for oxide thickness on aluminum alloy cladding during irradiation

    International Nuclear Information System (INIS)

    Kim, Yeon Soo; Hofman, G.L.; Hanan, N.A.; Snelgrove, J.L.

    2003-01-01

    An empirical model predicting the oxide film thickness on aluminum alloy cladding during irradiation has been developed as a function of irradiation time, temperature, heat flux, pH, and coolant flow rate. The existing models in the literature are neither consistent among themselves nor fit the measured data very well. They also lack versatility for various reactor situations such as a pH other than 5, high coolant flow rates, and fuel life longer than ∼1200 hrs. Particularly, they were not intended for use in irradiation situations. The newly developed model is applicable to these in-reactor situations as well as ex-reactor tests, and has a more accurate prediction capability. The new model demonstrated with consistent predictions to the measured data of UMUS and SIMONE fuel tests performed in the HFR, Petten, tests results from the ORR, and IRIS tests from the OSIRIS and to the data from the out-of-pile tests available in the literature as well. (author)

  4. Experimental and Chemical Kinetic Modeling Study of Dimethylcyclohexane Oxidation and Pyrolysis

    KAUST Repository

    Eldeeb, Mazen A.

    2016-08-30

    A combined experimental and chemical kinetic modeling study of the high-temperature ignition and pyrolysis of 1,3-dimethylcyclohexane (13DMCH) is presented. Ignition delay times are measured behind reflected shock waves over a temperature range of 1049–1544 K and pressures of 3.0–12 atm. Pyrolysis is investigated at average pressures of 4.0 atm at temperatures of 1238, 1302, and 1406 K. By means of mid-infrared direct laser absorption at 3.39 μm, fuel concentration time histories are measured under ignition and pyrolytic conditions. A detailed chemical kinetic model for 13DMCH combustion is developed. Ignition measurements show that the ignition delay times of 13DMCH are longer than those of its isomer, ethylcyclohexane. The proposed chemical kinetic model predicts reasonably well the effects of equivalence ratio and pressure, with overall good agreement between predicted and measured ignition delay times, except at low dilution levels and high pressures. Simulated fuel concentration profiles agree reasonably well with the measured profiles, and both highlight the influence of pyrolysis on the overall ignition kinetics at high temperatures. Sensitivity and reaction pathway analyses provide further insight into the kinetic processes controlling ignition and pyrolysis. The work contributes toward improved understanding and modeling of the oxidation and pyrolysis kinetics of cycloalkanes.

  5. Simulating Dynamic Fracture in Oxide Fuel Pellets Using Cohesive Zone Models

    Energy Technology Data Exchange (ETDEWEB)

    R. L. Williamson

    2009-08-01

    It is well known that oxide fuels crack during the first rise to power, with continued fracture occurring during steady operation and especially during power ramps or accidental transients. Fractures have a very strong influence on the stress state in the fuel which, in turn, drives critical phenomena such as fission gas release, fuel creep, and eventual fuel/clad mechanical interaction. Recently, interest has been expressed in discrete fracture methods, such as the cohesive zone approach. Such models are attractive from a mechanistic and physical standpoint, since they reflect the localized nature of cracking. The precise locations where fractures initiate, as well as the crack evolution characteristics, are determined as part of the solution. This paper explores the use of finite element cohesive zone concepts to predict dynamic crack behavior in oxide fuel pellets during power-up, steady operation, and power ramping. The aim of this work is first to provide an assessment of cohesive zone models for application to fuel cracking and explore important numerical issues associated with this fracture approach. A further objective is to provide basic insight into where and when cracks form, how they interact, and how cracking effects the stress field in a fuel pellet. The ABAQUS commercial finite element code, which includes powerful cohesive zone capabilities, was used for this study. Fully-coupled thermo-mechanical behavior is employed, including the effects of thermal expansion, swelling due to solid and gaseous fission products, and thermal creep. Crack initiation is determined by a temperature-dependent maximum stress criterion, based on measured fracture strengths for UO2. Damage evolution is governed by a traction-separation relation, calibrated to data from temperature and burn-up dependent fracture toughness measurements. Numerical models are first developed in 2D based on both axisymmetric (to explore axial cracking) and plane strain (to explore radial

  6. An MCM modeling study of nitryl chloride (ClNO2) impacts on oxidation, ozone production and nitrogen oxide partitioning in polluted continental outflow

    Science.gov (United States)

    Riedel, T. P.; Wolfe, G. M.; Danas, K. T.; Gilman, J. B.; Kuster, W. C.; Bon, D. M.; Vlasenko, A.; Li, S.-M.; Williams, E. J.; Lerner, B. M.; Veres, P. R.; Roberts, J. M.; Holloway, J. S.; Lefer, B.; Brown, S. S.; Thornton, J. A.

    2014-04-01

    Nitryl chloride (ClNO2) is produced at night by reactions of dinitrogen pentoxide (N2O5) on chloride containing surfaces. ClNO2 is photolyzed during the morning hours after sunrise to liberate highly reactive chlorine atoms (Cl·). This chemistry takes place primarily in polluted environments where the concentrations of N2O5 precursors (nitrogen oxide radicals and ozone) are high, though it likely occurs in remote regions at lower intensities. Recent field measurements have illustrated the potential importance of ClNO2 as a daytime Cl· source and a nighttime NOx reservoir. However, the fate of the Cl· and the overall impact of ClNO2 on regional photochemistry remain poorly constrained by measurements and models. To this end, we have incorporated ClNO2 production, photolysis, and subsequent Cl· reactions into an existing master chemical mechanism (MCM version 3.2) box model framework using observational constraints from the CalNex 2010 field study. Cl· reactions with a set of alkenes and alcohols, and the simplified multiphase chemistry of N2O5, ClNO2, HOCl, ClONO2, and Cl2, none of which are currently part of the MCM, have been added to the mechanism. The presence of ClNO2 produces significant changes to oxidants, ozone, and nitrogen oxide partitioning, relative to model runs excluding ClNO2 formation. From a nighttime maximum of 1.5 ppbv ClNO2, the daytime maximum Cl· concentration reaches 1 × 105 atoms cm-3 at 07:00 model time, reacting mostly with a large suite of volatile organic compounds (VOC) to produce 2.2 times more organic peroxy radicals in the morning than in the absence of ClNO2. In the presence of several ppbv of nitrogen oxide radicals (NOx = NO + NO2), these perturbations lead to similar enhancements in hydrogen oxide radicals (HOx = OH + HO2). Neglecting contributions from HONO, the total integrated daytime radical source is 17% larger when including ClNO2, which leads to a similar enhancement in integrated ozone production of 15%. Detectable

  7. Interaction of NO2 with model NSR catalysts: metal-oxide interaction controls initial NOx storage mechanism.

    Science.gov (United States)

    Desikusumastuti, Aine; Staudt, Thorsten; Qin, Zhihui; Happel, Markus; Laurin, Mathias; Lykhach, Yaroslava; Shaikhutdinov, Shamil; Rohr, Friedemann; Libuda, Jörg

    2008-10-24

    Using scanning tunneling microscopy (STM), molecular-beam (MB) methods and time-resolved infrared reflection absorption spectroscopy (TR-IRAS), we investigate the mechanism of initial NO(x) uptake on a model nitrogen storage and reduction (NSR) catalyst. The model system is prepared by co-deposition of Pd metal particles and Ba-containing oxide particles onto an ordered alumina film on NiAl(110). We show that the metal-oxide interaction between the active noble metal particles and the NO(x) storage compound in NSR model catalysts plays an important role in the reaction mechanism. We suggest that strong interaction facilitates reverse spillover of activated oxygen species from the NO(x) storage compound to the metal. This process leads to partial oxidation of the metal nanoparticles and simultaneous stabilization of the surface nitrite intermediate.

  8. Modeling of alpha-tocopherol loss and oxidation products formed during thermoxidation in triolein and tripalmitin mixtures.

    Science.gov (United States)

    Verleyen, T; Kamal-Eldin, A; Dobarganes, C; Verhe, R; Dewettinck, K; Huyghebaert, A

    2001-07-01

    The degradation of alpha-tocopherol and the formation of alpha-tocopherol and triacylglycerol oxidation products at high temperatures (150-250 degrees C) over a heating period (0-4 h) for a model system ranging between triolein and tripalmitin were modeled by use of an experimental design. The oxidation products of alpha-tocopherol formed under these conditions were alpha-tocopherolquinone (1 .4-7.7%) and epoxy-alpha-tocopherolquinones (4.3-34.8%). The results indicate a very high susceptibility of alpha-tocopherol to capture peroxyl radicals upon oxidation, leading to the formation of polar tocopherol oxidation products. Both alpha-tocopherolquinone and epoxy-alpha-tocopherolquinones were not stable upon prolonged heating and were further degraded to other unknown oxidation products. The kinetics of alpha-tocopherol oxidation were significantly influenced by the triolein/tripalmitin ratio. By increasing the level of triacylglycerol unsaturation the rate of alpha-tocopherol recovery after heating increased significantly from 2.2 to 44.2% whereas in the meantime triacylglycerol polymerization increased from 0 to 3.7%.

  9. Numerical modelling of methane oxidation efficiency and coupled water-gas-heat reactive transfer in a sloping landfill cover.

    Science.gov (United States)

    Feng, S; Ng, C W W; Leung, A K; Liu, H W

    2017-10-01

    Microbial aerobic methane oxidation in unsaturated landfill cover involves coupled water, gas and heat reactive transfer. The coupled process is complex and its influence on methane oxidation efficiency is not clear, especially in steep covers where spatial variations of water, gas and heat are significant. In this study, two-dimensional finite element numerical simulations were carried out to evaluate the performance of unsaturated sloping cover. The numerical model was calibrated using a set of flume model test data, and was then subsequently used for parametric study. A new method that considers transient changes of methane concentration during the estimation of the methane oxidation efficiency was proposed and compared against existing methods. It was found that a steeper cover had a lower oxidation efficiency due to enhanced downslope water flow, during which desaturation of soil promoted gas transport and hence landfill gas emission. This effect was magnified as the cover angle and landfill gas generation rate at the bottom of the cover increased. Assuming the steady-state methane concentration in a cover would result in a non-conservative overestimation of oxidation efficiency, especially when a steep cover was subjected to rainfall infiltration. By considering the transient methane concentration, the newly-modified method can give a more accurate oxidation efficiency. Copyright © 2017. Published by Elsevier Ltd.

  10. Activity of 30 different cheeses on cholesterol plasma levels and Oxidative Balance Risk Index (OBRI) in a rat model.

    Science.gov (United States)

    Cornelli, Umberto; Bondiolotti, Gianpietro; Battelli, Giovanna; Zanoni, Giuseppe; Finco, Annarosa; Recchia, Martino

    2015-01-01

    Cheese is considered to increase the total cholesterol levels (CH) due to the high-saturated fat content. New models are needed to measure the relationship between cholesterol and cheese. Thirty different cheeses produced in Val Brembana, Italy ("furmai da mut", "caprino" and "stracchino"), were added to the diet of 30 groups of 4 rats. Cheeses were analyzed to differentiate the volatile organic compounds (VOCs) and the cholesterol content (Ch(f)). The body weight, CH, urine volume and oxidative balance were measured. Three new indexes in relation to CH were calculated: OI (oxidative index), PI (protective index) and OBRI (oxidative balance risk index). None of the cheeses increased CH. Some of the "furmai de mut" were significantly decreasing CH and improved the oxidative balance. Ch(f) was not affecting the CH levels in plasma. In terms of VOCs, the acetic acid content was correlated (p cheese can reduce significantly CH levels and improve the antioxidant capacity.

  11. Alzheimer's Proteins, Oxidative Stress, and Mitochondrial Dysfunction Interplay in a Neuronal Model of Alzheimer's Disease

    Directory of Open Access Journals (Sweden)

    Antonella Bobba

    2010-01-01

    Full Text Available In this paper, we discuss the interplay between beta-amyloid (A peptide, Tau fragments, oxidative stress, and mitochondria in the neuronal model of cerebellar granule neurons (CGNs in which the molecular events reminiscent of AD are activated. The identification of the death route and the cause/effect relationships between the events leading to death could be helpful to manage the progression of apoptosis in neurodegeneration and to define antiapoptotic treatments acting on precocious steps of the death process. Mitochondrial dysfunction is among the earliest events linked to AD and might play a causative role in disease onset and progression. Recent studies on CGNs have shown that adenine nucleotide translocator (ANT impairment, due to interaction with toxic N-ter Tau fragment, contributes in a significant manner to bioenergetic failure and mitochondrial dysfunction. These findings open a window for new therapeutic strategies aimed at preserving and/or improving mitochondrial function.

  12. Modelling and control of solid oxide fuel cell generation system in microgrid

    Science.gov (United States)

    Zhou, Niancheng; Li, Chunyan; Sun, Fangqing; Wang, Qianggang

    2017-11-01

    Compared with other kinds of fuel cells, solid oxide fuel cell (SOFC) has been widely used in microgrids because of its higher efficiency and longer operation life. The weakness of SOFC lies in its slow response speed when grid disturbance occurs. This paper presents a control strategy that can promote the response speed and limit the fault current impulse for SOFC systems integrated into microgrids. First, the hysteretic control of the bidirectional DC-DC converter, which joins the SOFC and DC bus together, is explored. In addition, an improved droop control with limited current protection is applied in the DC-AC inverter, and the active synchronization control is applied to ensure a smooth transition of the microgrid between the grid-connected mode and the islanded mode. To validate the effectiveness of this control strategy, the control model was built and simulated in PSCAD/EMTDC.

  13. First-Principles Modeling of ThO2 Solid Solutions with Oxides of Trivalent Cations

    Science.gov (United States)

    Alexandrov, Vitaly; Asta, Mark; Gronbech-Jensen, Niels

    2010-03-01

    Solid solutions formed by doping ThO2 with oxides of trivalent cations, such as Y2O3 and La2O3, are suitable for solid electrolyte applications, similar to doped zirconia and ceria. ThO2 has also been gaining much attention as an alternative to UO2 in nuclear energy applications, the aforementioned trivalent cations being important fission products. In both cases the mixing energetics and short-range ordering/clustering are key to understanding structural and transport properties. Using first-principles atomistic calculations, we address intra- and intersublattice interactions for both cation and anion sublattices in ThO2-based fluorite-type solid solutions and compare the results with similar modeling studies for related trivalent-doped zirconia systems.

  14. Intermediate Co/Ni-base model superalloys — Thermophysical properties, creep and oxidation

    International Nuclear Information System (INIS)

    Zenk, Christopher H.; Neumeier, Steffen; Engl, Nicole M.; Fries, Suzana G.; Dolotko, Oleksandr; Weiser, Martin; Virtanen, Sannakaisa; Göken, Mathias

    2016-01-01

    The mechanical properties of γ′-strengthened Co–Ni–Al–W–Cr model superalloys extending from pure Ni-base to pure Co-base superalloys have been assessed. Differential scanning calorimetry measurements and thermodynamic calculations match well and show that the γ′ solvus temperature decreases with increasing Co-content. The γ/γ′ lattice misfit is negative on the Ni- and positive on the Co-rich side. High Ni-contents decelerate the oxidation kinetics up to a factor of 15. The creep strength of the Ni-base alloy increases by an order of magnitude with additions of Co before it deteriorates strongly upon higher additions despite an increasing γ′ volume fraction.

  15. An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water.

    Science.gov (United States)

    Stauffer, D; Dragneva, N; Floriano, W B; Mawhinney, R C; Fanchini, G; French, S; Rubel, O

    2014-07-28

    Graphene Oxide (GO) has been shown to exhibit properties that are useful in applications such as biomedical imaging, biological sensors, and drug delivery. The binding properties of biomolecules at the surface of GO can provide insight into the potential biocompatibility of GO. Here we assess the intrinsic affinity of amino acids to GO by simulating their adsorption onto a GO surface. The simulation is done using Amber03 force-field molecular dynamics in explicit water. The emphasis is placed on developing an atomic charge model for GO. The adsorption energies are computed using atomic charges obtained from an ab initio electrostatic potential based method. The charges reported here are suitable for simulating peptide adsorption to GO.

  16. High temperature electrolyzer based on solid oxide co-ionic electrolyte: A theoretical model

    Energy Technology Data Exchange (ETDEWEB)

    Demin, Anatoly; Gorbova, Elena [Institute of High Temperature Electrochemistry, 22 S. Kovalevskoy, 620219 Yekaterinburg (Russian Federation); Tsiakaras, Panagiotis [School of Engineering, Department of Mechanical Engineering, University of Thessaly, Pedion Areos, 383 34 Volos (Greece)

    2007-09-19

    In the present work a theoretical model of a solid oxide electrolyzer based on an electrolyte having both oxygen ion and proton conductivity is considered. The main parameters of the electrolytic process and an electrolyzer (distribution of gas components, electromotive forces and current densities along the electrolyzer channel, average values of electromotive forces and current densities) were calculated depending on a proton transport number and mode of the reactants' feeding (co- and counter-flow). The performed analysis demonstrates considerable influence of the mode of feeding on all parameters of the electrolyzer: operation under the counter-flow mode is preferable as regards the specific characteristics and uniformity of their distribution along the electrolyzer. It is shown that the electrolyser's specific characteristics increase with the increase of the proton transport number. (author)

  17. Ability of silybin and its derivatives to prevent protein oxidation in different model systems

    DEFF Research Database (Denmark)

    Purchartová, K.; Baron, C.P.; Křen, V.

    2013-01-01

    to prevent activation of hemoglobin (Hb) to highly reactive hypervalent heme protein species (ferrylHb and perferrylHb) was examined. Indeed, Hb cytotoxicity has been associated with the generation of protein radicals, which are formed when the ferric iron of Hb (Fe3+) is oxidised by H2O2 to (Fe4+) to form...... perferrylHb and ferrylHb, with the later also bearing a radical on its protein. The relationship between the structural properties of silybin and its derivatives and their ability to prevent oxidation of Hb was investigated in model system in the presence or the absence of lipids. The antioxidant activities...... of silybin, dehydrosilybin, 23-O-butanoyl and 23-O-palmitoyl silybin derivatives were correlated with their interaction with Hb species. Results are discussed in relation to the potential of dehydrosilybin, silybin and C4 and C16 derivates to prevent activation of Hb to hypevalent heme protein species....

  18. Lithium-Vanadium bronzes as model catalysts for the selective reduction of nitric oxide

    NARCIS (Netherlands)

    Bosch, H.; Bongers, Annemie; Enoch, Gert; Snel, Ruud; Ross, Julian R.H.

    1989-01-01

    The effect of alkali metals on the selective reduction of nitric oxide with ammonia has been studied on bulk iron oxide and bulk vanadium oxide. The influence of additions of LiOH, NaOH and KOH on the activity was screened by pulse experiments carried out in the absence of gaseous oxygen; FTIR

  19. A DFT study of phenol adsorption on a low doping Mn–Ce composite oxide model

    Energy Technology Data Exchange (ETDEWEB)

    D́Alessandro, Oriana [CINDECA – Fac. Cs. Ex. UNLP, CCT – CONICET, Calle 47 Nro. 257, (1900) La Plata (Argentina); Pintos, Delfina García [ITHES–UBA, Pabellón de Industrias, (1428) Buenos Aires (Argentina); Juan, Alfredo, E-mail: cajuan@uns.edu.ar [Departamento de Física & IFISUR – UNS, Avda. Alem 1253, (8000) Bahía Blanca (Argentina); Irigoyen, Beatriz [ITHES–UBA, Pabellón de Industrias, (1428) Buenos Aires (Argentina); Sambeth, Jorge [CINDECA – Fac. Cs. Ex. UNLP, CCT – CONICET, Calle 47 Nro. 257, (1900) La Plata (Argentina)

    2015-12-30

    Graphical abstract: - Highlights: • Phenol is adsorbed on the structural-oxygen-deficient Ce-Mn-O(1 1 1) surface interacting with the Ce cation first neighbor to Mn dopant. • The O–H of the phenol group bond is stretched up to 1.69 Å. • Phenol interaction with the hydroxylated H–OH/Ce{sub 0.875}Mn{sub 0.125}O{sub 1.9375}(1 1 1) surface is 0.51 eV stronger than on the clean surface. • The C{sub 6}H{sub 5}–O fraction is adsorbed in a bridge position between Mn and Ce cations with a tilt angle of 69.62° in agreement with IR data. - Abstract: Density functional theory calculations (DFT + U) were performed on a low doping Mn–Ce composite oxide prepared from experimental data, including X-ray diffraction (XRD) and temperature-programmed reduction (TPR). We considered a 12.5% Mn-doped CeO{sub 2} solid solution with fluorite-type structure, where Mn replaces Ce{sup 4+} leading to an oxygen-deficient bulk structure. Then, we modeled the adsorption of phenol on the bare Ce{sub 0.875}Mn{sub 0.125}O{sub 1.9375}(1 1 1) surface. We also studied the effect of water adsorption and dissociation on phenol adsorption on this surface, and compared the predictions of DFT + U calculations with diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements. The experimental results allowed us to both build a realistic model of the low doping Mn–Ce composite oxide and support the prediction that phenol is adsorbed as a phenoxy group with a tilt angle of about 70° with respect to the surface.

  20. Hyaluronate acid and oxidized regenerated cellulose prevent adhesion reformation after adhesiolysis in rat models

    Directory of Open Access Journals (Sweden)

    Zhang Y

    2016-10-01

    Full Text Available Yan Zhang, Qin Liu, Ning Yang, Xuegang Zhang Department of Gynecology, Kunshan Hospital Affiliated to Jiangsu University, Kunshan, Jiangsu, People’s Republic of China Abstract: Postsurgical adhesion formation is the most common complication in abdominal and pelvic surgery. Adhesiolysis is the most commonly applied treatment for adhesion formation but is often followed by adhesion reformation. Therefore, an efficient strategy should be adopted to solve these problems. This study aimed to explore whether hyaluronic acid and oxidized regenerated cellulose (ORC could prevent adhesion formation and reformation. Thirty female Sprague Dawley rats were randomly divided into three groups (n=10 each and subjected to different treatments during the first and second surgery. The control group was treated with isotonic sodium chloride, the ORC group was treated with ORC (1.5×1 cm, and the medical sodium hyaluronate (MSH group was treated with 1% MSH (0.5 mL. At 2 weeks after the first surgery, adhesion scores in the MSH group (1.90±0.99 and the ORC group (1.40±0.97 were significantly lower than those in the control group (3.00±0.82 (P=0.005. Similarly, 2 weeks after the second surgery, adhesion scores in the MSH group (2.00±0.82 and the ORC group (1.50±1.27 were significantly lower than those in the control group (3.50±0.53 (P=0.001. In addition, body weights in the MSH group and the ORC group did not change significantly, whereas the control group showed a consistent decrease in body weight during the experiment. Histological examination revealed that inflammatory infiltration was involved in both adhesion formation and reformation. In conclusion, hyaluronic acid and ORC were both efficient in reducing adhesion formation and reformation in the rat model. Keywords: hyaluronic acid, oxidized regenerated cellulose, adhesion formation, adhesion reformation, rat model 

  1. Insight into nitrous oxide production processes in the western North Pacific based on a marine ecosystem isotopomer model

    Science.gov (United States)

    Yoshikawa, C.; Sasai, Y.; Wakita, M.; Honda, M. C.; Fujiki, T.; Harada, N.; Makabe, A.; Matsushima, S.; Toyoda, S.; Yoshida, N.; Ogawa, N. O.; Suga, H.; Ohkouchi, N.

    2016-02-01

    Based on the observed inverse relationship between the dissolved oxygen and N2O concentrations in the ocean, previous models have indirectly predicted marine N2O emissions from the apparent oxygen utilization (AOU), In this study, a marine ecosystem model that incorporates nitrous oxide (N2O) production processes (i.e., ammonium oxidation during nitrification and nitrite reduction during nitrifier denitrification) was newly developed to estimate the sea-air N2O flux and to quantify N2O production processes. Site preference of 15N (SP) in N2O isotopomers (14N15N16O and 15N14N16O) and the average nitrogen isotope ratio (δ15N) were added to the model because they are useful tracers to distinguish between ammonium oxidation and nitrite reduction. This model was applied to two contrasting time series sites, a subarctic station (K2) and a subtropical station (S1) in the western North Pacific. The model was validated with observed nitrogen concentration and nitrogen isotopomer datasets, and successfully simulated the higher N2O concentrations, higher δ15N values, and higher site preference values for N2O at K2 compared with S1. The annual mean N2O emissions were estimated to be 34 mg N m-2 yr-1 at K2 and 2 mg N m-2 yr-1 at S1. Using this model, we conducted three case studies: 1) estimating the ratio of in-situ biological N2O production to nitrate (NO3-) production during nitrification, 2) estimating the ratio of N2O production by ammonium oxidation to that by nitrite reduction, and 3) estimating the ratio of AOA ammonium oxidation to AOB ammonium oxidation. The results of case studies estimated the ratios of in situ biological N2O production to nitrate production during nitrification to be 0.22% at K2 and 0.06% at S1. It is also suggested that N2O was mainly produced via ammonium oxidation at K2 but was produced via both ammonium oxidation and nitrite reduction at S1. It is also revealed that 80% of the ammonium oxidation at K2 was caused by archaea in the subsurface

  2. Surface complexation modeling of Cu(II adsorption on mixtures of hydrous ferric oxide and kaolinite

    Directory of Open Access Journals (Sweden)

    Schaller Melinda S

    2008-09-01

    Full Text Available Abstract Background The application of surface complexation models (SCMs to natural sediments and soils is hindered by a lack of consistent models and data for large suites of metals and minerals of interest. Furthermore, the surface complexation approach has mostly been developed and tested for single solid systems. Few studies have extended the SCM approach to systems containing multiple solids. Results Cu adsorption was measured on pure hydrous ferric oxide (HFO, pure kaolinite (from two sources and in systems containing mixtures of HFO and kaolinite over a wide range of pH, ionic strength, sorbate/sorbent ratios and, for the mixed solid systems, using a range of kaolinite/HFO ratios. Cu adsorption data measured for the HFO and kaolinite systems was used to derive diffuse layer surface complexation models (DLMs describing Cu adsorption. Cu adsorption on HFO is reasonably well described using a 1-site or 2-site DLM. Adsorption of Cu on kaolinite could be described using a simple 1-site DLM with formation of a monodentate Cu complex on a variable charge surface site. However, for consistency with models derived for weaker sorbing cations, a 2-site DLM with a variable charge and a permanent charge site was also developed. Conclusion Component additivity predictions of speciation in mixed mineral systems based on DLM parameters derived for the pure mineral systems were in good agreement with measured data. Discrepancies between the model predictions and measured data were similar to those observed for the calibrated pure mineral systems. The results suggest that quantifying specific interactions between HFO and kaolinite in speciation models may not be necessary. However, before the component additivity approach can be applied to natural sediments and soils, the effects of aging must be further studied and methods must be developed to estimate reactive surface areas of solid constituents in natural samples.

  3. Nitric oxide levels in the aqueous humor vary in different ocular hypertension experimental models

    Directory of Open Access Journals (Sweden)

    Da-Wen Lu

    2014-12-01

    Full Text Available This study investigated the relationships among intraocular pressure (IOP, nitric oxide (NO levels, and aqueous flow rates in experimental ocular hypertension models. A total of 75 rabbits were used. One of four different materials [i.e., α-chymotrypsin, latex microspheres (Polybead, red blood cell ghosts, or sodium hyaluronate (Healon GV] was injected into the eyes of the 15 animals in each experimental group; the remaining 15 rabbits were reserved for a control group. The IOP changes in the five groups were recorded on postinduction Days 1–3, Day 7, Day 14, Day 30, Day 60, Day 90, and Day 120. On postinduction Day 7, the dynamics and NO levels in the aqueous humor were recorded. Significant IOP elevations were induced by α-chymotrypsin (p < 0.01 and Polybead (p < 0.01 on each postinduction day. In the red blood cell ghosts model, significant elevations (p < 0.01 were found on postinduction Days 1–3; Healon GV significantly elevated IOP (p < 0.01 on postinduction Day 1 and Day 2. On postinduction Day 7, the aqueous humor NO levels increased significantly in the models of α-chymotrypsin, Polybead, and red blood cell ghosts (all p < 0.01, while the aqueous flow rates were significantly reduced in the models of α-chymotrypsin and Polybead (p < 0.005. Persistent ocular hypertension models were induced with α-chymotrypsin and Polybead in the rabbits. The Polybead model exhibited the characteristic of an increased aqueous humor NO level, similar to human eyes with acute angle-closure glaucoma and neovascular glaucoma.

  4. Determination of Model Kinetics for Forced Unsteady State Operation of Catalytic CH4 Oxidation

    Directory of Open Access Journals (Sweden)

    Effendy Mohammad

    2016-01-01

    Full Text Available The catalytic oxidation of methane for abating the emission vented from coal mine or natural gas transportation has been known as most reliable method. A reverse flow reactor operation has been widely used to oxidize this methane emission due to its capability for autothermal operation and heat production. The design of the reverse flow reactor requires a proper kinetic rate expression, which should be developed based on the operating condition. The kinetic rate obtained in the steady state condition cannot be applied for designing the reactor operated under unsteady state condition. Therefore, new approach to develop the dynamic kinetic rate expression becomes indispensable, particularly for periodic operation such as reverse flow reactor. This paper presents a novel method to develop the kinetic rate expression applied for unsteady state operation. The model reaction of the catalytic methane oxidation over Pt/-Al2O3 catalyst was used with kinetic parameter determined from laboratory experiments. The reactor used was a fixed bed, once-through operation, with a composition modulation in the feed gas. The switching time was set at 3 min by varying the feed concentration, feed flow rate, and reaction temperature. The concentrations of methane in the feed and product were measured and analysed using gas chromatography. The steady state condition for obtaining the kinetic rate expression was taken as a base case and as a way to judge its appropriateness to be applied for dynamic system. A Langmuir-Hinshelwood reaction rate model was developed. The time period during one cycle was divided into some segments, depending on the ratio of CH4/O2. The experimental result shows that there were kinetic regimes occur during one cycle: kinetic regime controlled by intrinsic surface reaction and kinetic regime controlled by external diffusion. The kinetic rate obtained in the steady state operation was not appropriate when applied for unsteady state operation

  5. Probing specific oxides as potential supports for metal/oxide model catalysts: MgO(111) polar film

    Science.gov (United States)

    Grigorkina, G. S.; Ramonova, A. G.; Kibizov, D. D.; Kozyrev, E. N.; Zaalishvili, V. B.; Fukutani, K.; Magkoev, T. T.

    2017-05-01

    The growth of thermally evaporated magnesium oxide thin film on Mo(110) substrate in ultra-high vacuum was studied by means of Auger electron spectroscopy (AES), low-energy electron diffraction (LEED) and work function (WF) measurements. It is shown that at a growth rate of c.a. 0.1 monolayer per minute and the substrate temperature of 600 K the film acquires the MgO(111) structure. This structure begins to form at two monolayers and holds up to six monolayers. At higher thickness the film disorders due to weakening of the ordering effect of the isosymmetric Mo(110) support. Adsorption of CO and H2 on the formed MgO(111) film cooled down to 90 K was studied by means of ultraviolet photoelectron spectroscopy (UPS) and reflection absorption infrared spectroscopy (RAIRS) and compared with in-situ obtained results for CO on Pt(111). Comparison of UPS data of CO on MgO(111) and Pt(111) in combination with RAIRS results reveals quite different bonding mechanisms on the metal and the oxide supports. The main feature of CO on MgO(111) is quite high intensity of CO stretch vibration, considerably exceeding that on amorphous MgO, and comparable to that of CO on Pt(111). This is presumably due to the electrostatic effect of the uncompensated microscopic dipole moment of ultrathin MgO(111) film on the enhancing of CO dynamical dipole moment. Adsorption of H2 dramatically reduces the CO stretch intensity as a possible result of removing of dipole moment of MgO(111) surface by hydrogen and (CO+H2) interaction.

  6. Soil nitric oxide emissions from terrestrial ecosystems in China: a synthesis of modeling and measurements

    Science.gov (United States)

    Huang, Yong; Li, Dejun

    2014-01-01

    Soils are among the major sources of atmospheric nitric oxide (NO), which play a crucial role in atmospheric chemistry. Here we systematically synthesized the modeling studies and field measurements and presented a novel soil NO emission inventory of terrestrial ecosystems in China. The previously modeled inventories ranged from 480 to 1375 and from 242.8 to 550 Gg N yr−1 for all lands and croplands, respectively. Nevertheless, all the previous modeling studies were conducted based on very few measurements from China. According to the current synthesis of field measurements, most soil NO emission measurements were conducted at croplands, while the measurements were only conducted at two sites for forest and grassland. The median NO flux was 3.2 ng N m−2 s−1 with a fertilizer induced emission factor (FIE) of 0.04% for rice fields, and was 7.1 ng N m−2 s−1 with an FIE of 0.67% for uplands. A novel NO emission inventory of 1226.33 (ranging from 588.24 to 2132.05) Gg N yr−1 was estimated for China's terrestrial ecosystems, which was about 18% of anthropogenic emissions. More field measurements should be conducted to cover more biomes and obtain more representative data in order to well constrain soil NO emission inventory of China. PMID:25490942

  7. Multi-physicochemical modeling of direct methane fueled solid oxide fuel cells

    Science.gov (United States)

    Xie, Yuanyuan; Ding, Hanping; Xue, Xingjian

    2013-11-01

    Both H2-H2O and CO-CO2 electro-oxidation processes are considered in direct methane fueled SOFC model and incorporated into the comprehensive couplings between multi bulk transport processes, diffusion processes, surface chemical processes and the cell polarization performance. The model is validated using the experimental data of polarization performance at 600 °C, 650 °C and 700 °C respectively. Upon the model validation, extensive simulations are carried out to elucidate the complicated interaction mechanisms with emphasis on surface reaction processes and surface adsorbates under SOFC operating conditions. Results show that the surface reactions of methane are strongly dependent on the cell operating conditions and increase with increasing the operating temperature and cell current. The bulk gas species and surface adsorbates show different degree of sensitivities to cell operating conditions. Surface carbon deposition can be mitigated through increasing the operating temperature, the cell operating current, and the exchange current of electrodes as well as suitable increasing H2O content in the fuel. Surface carbon deposition may also be mitigated through suitable reducing the content of CH4, CO, and/or CO2 in the fuel.

  8. Analytical, 1-Dimensional Impedance Model of a Composite Solid Oxide Fuel Cell Cathode

    DEFF Research Database (Denmark)

    Mortensen, Jakob Egeberg; Søgaard, Martin; Jacobsen, Torben

    2014-01-01

    An analytical, 1-dimensional impedance model for a composite solid oxide fuel cell cathode is derived. It includes geometrical parameters of the cathode, e.g., the internal surface area and the electrode thickness, and also material parameters, e.g., the surface reaction rate and the vacancy...... diffusion coefficient. The model is successfully applied to a total of 42 impedance spectra, obtained in the temperature range 555°C–852°C and in the oxygen partial pressure range 0.028 atm–1.00 atm for a cathode consisting of a 50/50 wt% mixture of (La0.6Sr0.4)0.99CoO3 − δ and Ce0.9Gd0.1O1.95 − δ....... The surface exchange coefficient in oxygen for T = 802°C and [Formula] is found to be kEx = 1.42 × 10− 4 m s− 1 and with an activation energy of Ea = 107 kJ mol− 1, in fair agreement with literature. A parameter variation and a steady state analysis is performed, verifying the soundness of the model...

  9. Mathematical modeling analysis of regenerative solid oxide fuel cells in switching mode conditions

    Science.gov (United States)

    Jin, Xinfang; Xue, Xingjian

    A 2D transient mathematical model is developed for regenerative solid oxide cells operated in both SOFC mode and SOEC mode. The steady state performance of the model is validated using experimental results of in-house prepared NiO-YSZ/YSZ/LSM cell under different operating temperatures. The model is employed to investigate complicated multi-physics processes during the transient process of mode switching. Simulation results indicate that the trend of internal parameter distributions, including H 2/O 2/H 2O and ionic potentials, flip when the operating cell is switched from one mode to another. However, the electronic potential shows different behaviors. At H 2 electrode, electronic potential keeps at zero voltage level, while at O 2 electrode, it increases from a relatively low level in SOFC mode to a relatively high level in SOEC mode. Transient results also show that an overshooting phenomenon occurs for mass fraction distribution of water vapor at H 2 side when the operating cell switches from SOFC mode to SOEC mode. The mass fractions of O 2 and H 2 as well as charge (electrons and ions) potentials may quickly follow the operating mode changes without over-shootings. The simulation results facilitate the internal mechanism understanding for regenerative SOFCs.

  10. Thermodynamic Modeling of a Solid Oxide Fuel Cell to Couple with an Existing Gas Turbine Engine Model

    Science.gov (United States)

    Brinson, Thomas E.; Kopasakis, George

    2004-01-01

    The Controls and Dynamics Technology Branch at NASA Glenn Research Center are interested in combining a solid oxide fuel cell (SOFC) to operate in conjunction with a gas turbine engine. A detailed engine model currently exists in the Matlab/Simulink environment. The idea is to incorporate a SOFC model within the turbine engine simulation and observe the hybrid system's performance. The fuel cell will be heated to its appropriate operating condition by the engine s combustor. Once the fuel cell is operating at its steady-state temperature, the gas burner will back down slowly until the engine is fully operating on the hot gases exhausted from the SOFC. The SOFC code is based on a steady-state model developed by The U.S. Department of Energy (DOE). In its current form, the DOE SOFC model exists in Microsoft Excel and uses Visual Basics to create an I-V (current-voltage) profile. For the project's application, the main issue with this model is that the gas path flow and fuel flow temperatures are used as input parameters instead of outputs. The objective is to create a SOFC model based on the DOE model that inputs the fuel cells flow rates and outputs temperature of the flow streams; therefore, creating a temperature profile as a function of fuel flow rate. This will be done by applying the First Law of Thermodynamics for a flow system to the fuel cell. Validation of this model will be done in two procedures. First, for a given flow rate the exit stream temperature will be calculated and compared to DOE SOFC temperature as a point comparison. Next, an I-V curve and temperature curve will be generated where the I-V curve will be compared with the DOE SOFC I-V curve. Matching I-V curves will suggest validation of the temperature curve because voltage is a function of temperature. Once the temperature profile is created and validated, the model will then be placed into the turbine engine simulation for system analysis.

  11. A physiologically based toxicokinetic model for inhaled ethylene and ethylene oxide in mouse, rat, and human.

    Science.gov (United States)

    Filser, Johannes Georg; Klein, Dominik

    2018-04-01

    Ethylene (ET) is the largest volume organic chemical. Mammals metabolize the olefin to ethylene oxide (EO), another important industrial chemical. The epoxide alkylates macromolecules and has mutagenic and carcinogenic properties. In order to estimate the EO burden in mice, rats, and humans resulting from inhalation exposure to gaseous ET or EO, a physiological toxicokinetic model was developed. It consists of the compartments lung, richly perfused tissues, kidneys, muscle, fat, arterial blood, venous blood, and liver containing the sub-compartment endoplasmic reticulum. Modeled ET metabolism is mediated by hepatic cytochrome P450 2E1, EO metabolism by hepatic microsomal epoxide hydrolase or cytosolic glutathione S-transferase in various tissues. EO is also spontaneously hydrolyzed or conjugated with glutathione. The model was validated on experimental data collected in mice, rats, and humans. Modeled were uptake by inhalation, wash-in-wash-out effect in the upper respiratory airways, distribution into tissues and organs, elimination via exhalation and metabolism, and formation of 2-hydroxyethyl adducts with hemoglobin and DNA. Simulated concentration-time courses of ET or EO in inhaled (gas uptake studies) or exhaled air, and of EO in blood during exposures to ET or EO agreed excellently with measured data. Predicted levels of adducts with DNA and hemoglobin, induced by ET or EO, agreed with reported levels. Exposures to 10000 ppm ET were predicted to induce the same adduct levels as EO exposures to 3.95 (mice), 5.67 (rats), or 0.313 ppm (humans). The model is concluded to be applicable for assessing health risks from inhalation exposure to ET or EO. Copyright © 2017 The Author(s). Published by Elsevier B.V. All rights reserved.

  12. Understanding DNA Under Oxidative Stress and Sensitization: The Role of Molecular Modeling

    Directory of Open Access Journals (Sweden)

    Antonio eMonari

    2015-07-01

    Full Text Available DNA is constantly exposed to damaging threats coming from oxidative stress, i.e. from the presence of free radicals and reactive oxygen species. Sensitization from exogenous and endogenous compounds that strongly enhance the frequency of light-induced lesions also plays an important role. The experimental determination of DNA lesions, though a difficult subject, is somehow well established and allows to elucidate even extremely rare DNA lesions. In parallel, molecular modeling has become fundamental to clearly understand the fine mechanisms related to DNA defects induction. Indeed, it offers an unprecedented possibility to get access to an atomistic or even electronic resolution. Ab initio molecular dynamics may also describe the time-evolution of the molecular system and its reactivity. Yet the modeling of DNA (photo-reactions does necessitate elaborate multi-scale methodologies to tackle a damage induction reactivity that takes place in a complex environment. The double-stranded DNA environment is first characterized by a very high flexibility, that dynamical effects are to be taken into account, but also a strongly inhomogeneous electrostatic embedding. Additionally, one aims at capturing more subtle effects, such as the sequence selectivity which is of critical important for DNA damage. The structure and dynamics of the DNA/sensitizers complexes, as well as the photo-induced electron- and energy-transfer phenomena taking place upon sensitization, should be carefully modeled. Finally the factors inducing different repair ratios for different lesions should also be rationalized.In this review we will critically analyze the different computational strategies used to model DNA lesions. A clear picture of the complex interplay between reactivity and structural factors will be sketched. The use of proper multi-scale modeling leads to the in-depth comprehension of DNA lesions mechanism and also to the rational design of new chemo-therapeutic agents.

  13. Chemical structure-based predictive model for the oxidation of trace organic contaminants by sulfate radical.

    Science.gov (United States)

    Ye, Tiantian; Wei, Zongsu; Spinney, Richard; Tang, Chong-Jian; Luo, Shuang; Xiao, Ruiyang; Dionysiou, Dionysios D

    2017-06-01

    Second-order rate constants [Formula: see text] for the reaction of sulfate radical anion (SO 4 •- ) with trace organic contaminants (TrOCs) are of scientific and practical importance for assessing their environmental fate and removal efficiency in water treatment systems. Here, we developed a chemical structure-based model for predicting [Formula: see text] using 32 molecular fragment descriptors, as this type of model provides a quick estimate at low computational cost. The model was constructed using the multiple linear regression (MLR) and artificial neural network (ANN) methods. The MLR method yielded adequate fit for the training set (R training 2 =0.88,n=75) and reasonable predictability for the validation set (R validation 2 =0.62,n=38). In contrast, the ANN method produced a more statistical robustness but rather poor predictability (R training 2 =0.99andR validation 2 =0.42). The reaction mechanisms of SO 4 •- reactivity with TrOCs were elucidated. Our result shows that the coefficients of functional groups reflect their electron donating/withdrawing characters. For example, electron donating groups typically exhibit positive coefficients, indicating enhanced SO 4 •- reactivity. Electron withdrawing groups exhibit negative values, indicating reduced reactivity. With its quick and accurate features, we applied this structure-based model to 55 discrete TrOCs culled from the Contaminant Candidate List 4, and quantitatively compared their removal efficiency with SO 4 •- and OH in the presence of environmental matrices. This high-throughput model helps prioritize TrOCs that are persistent to SO 4 •- based oxidation technologies at the screening level, and provide diagnostics of SO 4 •- reaction mechanisms. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. Modelling the evolution of organic carbon during its gas-phase tropospheric oxidation: development of an explicit model based on a self generating approach

    Directory of Open Access Journals (Sweden)

    B. Aumont

    2005-01-01

    Full Text Available Organic compounds emitted in the atmosphere are oxidized in complex reaction sequences that produce a myriad of intermediates. Although the cumulative importance of these organic intermediates is widely acknowledged, there is still a critical lack of information concerning the detailed composition of the highly functionalized secondary organics in the gas and condensed phases. The evaluation of their impacts on pollution episodes, climate, and the tropospheric oxidizing capacity requires modelling tools that track the identity and reactivity of organic carbon in the various phases down to the ultimate oxidation products, CO and CO2. However, a fully detailed representation of the atmospheric transformations of organic compounds involves a very large number of intermediate species, far in excess of the number that can be reasonably written manually. This paper describes (1 the development of a data processing tool to generate the explicit gas-phase oxidation schemes of acyclic hydrocarbons and their oxidation products under tropospheric conditions and (2 the protocol used to select the reaction products and the rate constants. Results are presented using the fully explicit oxidation schemes generated for two test species: n-heptane and isoprene. Comparisons with well-established mechanisms were performed to evaluate these generated schemes. Some preliminary results describing the gradual change of organic carbon during the oxidation of a given parent compound are presented.

  15. Anti-oxidative and anti-inflammatory effects of spirulina on rat model of non-alcoholic steatohepatitis

    Science.gov (United States)

    Pak, Wing; Takayama, Fusako; Mine, Manaka; Nakamoto, Kazuo; Kodo, Yasumasa; Mankura, Mitsumasa; Egashira, Toru; Kawasaki, Hiromu; Mori, Akitane

    2012-01-01

    The pathogenesis of nonalcoholic steatohepatitis (NASH) remains unclear, but accumulating data suggest oxidative stress and the relationship between inflammation and immunity plays a crucial role. The aim of this study is to investigate the spirulina, which is a blue-green algae rich in proteins and other nutritional elements, and its component-phycocyanin effect on a rat model of NASH. NASH model rats were established by feeding male Wistar rats with choline-deficient high-fat diet (CDHF) and intermittent hypoxemia by sodium nitrite challenge after 5 weeks of CDHF. After experimental period of 10 weeks, blood and liver were collected to determine oxidative stress injuries and efficacies of spirulina or phycocyanin on NASH model rats. In the NASH model rats, increase in plasma liver enzymes and liver fibrosis, increases in productions of reactive oxygen species from liver mitochondria and from leukocytes, the activation of nuclear factor-kappa B, and the change in the lymphocyte surface antigen ratio (CD4+/CD8+) were observed. The spirulina and phycocyanin administration significantly abated these changes. The spirulina or phycocyanin administration to model rats of NASH might lessen the inflammatory response through anti-oxidative and anti-inflammatory mechanisms, breaking the crosstalk between oxidative stress and inflammation, and effectively inhibit NASH progression. PMID:23170052

  16. A predictive model of iron oxide nanoparticles flocculation tuning Z-potential in aqueous environment for biological application

    International Nuclear Information System (INIS)

    Baldassarre, Francesca; Cacciola, Matteo; Ciccarella, Giuseppe

    2015-01-01

    Iron oxide nanoparticles are the most used magnetic nanoparticles in biomedical and biotechnological field because of their nontoxicity respect to the other metals. The investigation of iron oxide nanoparticles behaviour in aqueous environment is important for the biological applications in terms of polydispersity, mobility, cellular uptake and response to the external magnetic field. Iron oxide nanoparticles tend to agglomerate in aqueous solutions; thus, the stabilisation and aggregation could be modified tuning the colloids physical proprieties. Surfactants or polymers are often used to avoid agglomeration and increase nanoparticles stability. We have modelled and synthesised iron oxide nanoparticles through a co-precipitation method, in order to study the influence of surfactants and coatings on the aggregation state. Thus, we compared experimental results to simulation model data. The change of Z-potential and the clusters size were determined by Dynamic Light Scattering. We developed a suitable numerical model to predict the flocculation. The effects of Volume Mean Diameter and fractal dimension were explored in the model. We obtained the trend of these parameters tuning the Z-potential. These curves matched with the experimental results and confirmed the goodness of the model. Subsequently, we exploited the model to study the influence of nanoparticles aggregation and stability by Z-potential and external magnetic field. The highest Z-potential is reached up with a small external magnetic influence, a small aggregation and then a high suspension stability. Thus, we obtained a predictive model of Iron oxide nanoparticles flocculation that will be exploited for the nanoparticles engineering and experimental setup of bioassays

  17. Vanillin Attenuated Behavioural Impairments, Neurochemical Deficts, Oxidative Stress and Apoptosis Against Rotenone Induced Rat Model of Parkinson's Disease.

    Science.gov (United States)

    Dhanalakshmi, Chinnasamy; Janakiraman, Udaiyappan; Manivasagam, Thamilarasan; Justin Thenmozhi, Arokiasamy; Essa, Musthafa Mohamed; Kalandar, Ameer; Khan, Mohammed Abdul Sattar; Guillemin, Gilles J

    2016-08-01

    Vanillin (4-hydroxy-3-methoxybenzaldehyde), a pleasant smelling organic aromatic compound, is widely used as a flavoring additive in food, beverage, cosmetic and drug industries. It is reported to cross the blood brain barrier and also displayed antioxidant and neuroprotective activities. We previously reported the neuroprotective effect of vanillin against rotenone induced in in vitro model of PD. The present experiment was aimed to analyze the neuroprotective effect of vanillin on the motor and non-motor deficits, neurochemical variables, oxidative, anti-oxidative indices and the expression of apoptotic markers against rotenone induced rat model of Parkinson's disease (PD). Rotenone treatment exhibited motor and non-motor impairments, neurochemical deficits, oxidative stress and apoptosis, whereas oral administration of vanillin attenuated the above-said indices. However further studies are needed to explore the mitochondrial protective and anti-inflammatory properties of vanillin, as these processes play a vital role in the cause and progression of PD.

  18. Degradation of lithium ion batteries employing graphite negatives and nickel-cobalt-manganese oxide + spinel manganese oxide positives: Part 2, chemical-mechanical degradation model

    Science.gov (United States)

    Purewal, Justin; Wang, John; Graetz, Jason; Soukiazian, Souren; Tataria, Harshad; Verbrugge, Mark W.

    2014-12-01

    Capacity fade is reported for 1.5 Ah Li-ion batteries containing a mixture of Li-Ni-Co-Mn oxide (NCM) + Li-Mn oxide spinel (LMO) as positive electrode material and a graphite negative electrode. The batteries were cycled at a wide range of temperatures (10 °C-46 °C) and discharge currents (0.5C-6.5C). The measured capacity losses were fit to a simple physics-based model which calculates lithium inventory loss from two related mechanisms: (1) mechanical degradation at the graphite anode particle surface caused by diffusion-induced stresses (DIS) and (2) chemical degradation caused by lithium loss to continued growth of the solid-electrolyte interphase (SEI). These two mechanisms are coupled because lithium is consumed through SEI formation on newly exposed crack surfaces. The growth of crack surface area is modeled as a fatigue phenomenon due to the cyclic stresses generated by repeated lithium insertion and de-insertion of graphite particles. This coupled chemical-mechanical degradation model is consistent with the observed capacity loss features for the NCM + LMO/graphite cells.

  19. Compositional evolution of particle-phase reaction products and water in the heterogeneous OH oxidation of model aqueous organic aerosols

    Directory of Open Access Journals (Sweden)

    M. M. Chim

    2017-12-01

    Full Text Available Organic compounds present at or near the surface of aqueous droplets can be efficiently oxidized by gas-phase OH radicals, which alter the molecular distribution of the reaction products within the droplet. A change in aerosol composition affects the hygroscopicity and leads to a concomitant response in the equilibrium amount of particle-phase water. The variation in the aerosol water content affects the aerosol size and physicochemical properties, which in turn governs the oxidation kinetics and chemistry. To attain better knowledge of the compositional evolution of aqueous organic droplets during oxidation, this work investigates the heterogeneous OH-radical-initiated oxidation of aqueous methylsuccinic acid (C5H8O4 droplets, a model compound for small branched dicarboxylic acids found in atmospheric aerosols, at a high relative humidity of 85 % through experimental and modeling approaches. Aerosol mass spectra measured by a soft atmospheric pressure ionization source (Direct Analysis in Real Time, DART coupled with a high-resolution mass spectrometer reveal two major products: a five carbon atom (C5 hydroxyl functionalization product (C5H8O5 and a C4 fragmentation product (C4H6O3. These two products likely originate from the formation and subsequent reactions (intermolecular hydrogen abstraction and carbon–carbon bond scission of tertiary alkoxy radicals resulting from the OH abstraction occurring at the methyl-substituted carbon site. Based on the identification of the reaction products, a kinetic model of oxidation (a two-product model coupled with the Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients (AIOMFAC model is built to simulate the size and compositional changes of aqueous methylsuccinic acid droplets during oxidation. Model results show that at the maximum OH exposure, the droplets become slightly more hygroscopic after oxidation, as the mass fraction of water is predicted to increase from

  20. Compositional evolution of particle-phase reaction products and water in the heterogeneous OH oxidation of model aqueous organic aerosols

    Science.gov (United States)

    Chim, Man Mei; Cheng, Chiu Tung; Davies, James F.; Berkemeier, Thomas; Shiraiwa, Manabu; Zuend, Andreas; Nin Chan, Man

    2017-12-01

    Organic compounds present at or near the surface of aqueous droplets can be efficiently oxidized by gas-phase OH radicals, which alter the molecular distribution of the reaction products within the droplet. A change in aerosol composition affects the hygroscopicity and leads to a concomitant response in the equilibrium amount of particle-phase water. The variation in the aerosol water content affects the aerosol size and physicochemical properties, which in turn governs the oxidation kinetics and chemistry. To attain better knowledge of the compositional evolution of aqueous organic droplets during oxidation, this work investigates the heterogeneous OH-radical-initiated oxidation of aqueous methylsuccinic acid (C5H8O4) droplets, a model compound for small branched dicarboxylic acids found in atmospheric aerosols, at a high relative humidity of 85 % through experimental and modeling approaches. Aerosol mass spectra measured by a soft atmospheric pressure ionization source (Direct Analysis in Real Time, DART) coupled with a high-resolution mass spectrometer reveal two major products: a five carbon atom (C5) hydroxyl functionalization product (C5H8O5) and a C4 fragmentation product (C4H6O3). These two products likely originate from the formation and subsequent reactions (intermolecular hydrogen abstraction and carbon-carbon bond scission) of tertiary alkoxy radicals resulting from the OH abstraction occurring at the methyl-substituted carbon site. Based on the identification of the reaction products, a kinetic model of oxidation (a two-product model) coupled with the Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model is built to simulate the size and compositional changes of aqueous methylsuccinic acid droplets during oxidation. Model results show that at the maximum OH exposure, the droplets become slightly more hygroscopic after oxidation, as the mass fraction of water is predicted to increase from 0.362 to 0.424; however, the

  1. A deposit model for magmatic iron-titanium-oxide deposits related to Proterozoic massif anorthosite plutonic suites: Chapter K in Mineral Deposit Models for Resource Assessment

    Science.gov (United States)

    Woodruff, Laurel G.; Nicholson, Suzanne W.; Fey, David L.

    2013-01-01

    This descriptive model for magmatic iron-titanium-oxide (Fe-Ti-oxide) deposits hosted by Proterozoic age massif-type anorthosite and related rock types presents their geological, mineralogical, geochemical, and geoenvironmental attributes. Although these Proterozoic rocks are found worldwide, the majority of known deposits are found within exposed rocks of the Grenville Province, stretching from southwestern United States through eastern Canada; its extension into Norway is termed the Rogaland Anorthosite Province. This type of Fe-Ti-oxide deposit dominated by ilmenite rarely contains more than 300 million tons of ore, with between 10- to 45-percent titanium dioxide (TiO2), 32- to 45-percent iron oxide (FeO), and less than 0.2-percent vanadium (V).

  2. Carnitine Deficiency and Oxidative Stress Provoke Cardiotoxicity in an Ifosfamide-Induced Fanconi Syndrome Rat Model

    Directory of Open Access Journals (Sweden)

    Mohamed M. Sayed-Ahmed

    2010-01-01

    Full Text Available In addition to hemorrhagic cystitis, Fanconi Syndrome is a serious clinical side effect during ifosfamide (IFO therapy. Fanconi syndrome is a generalized dysfunction of the proximal tubule which is characterized by excessive urinary excretion of glucose, phosphate, bicarbonate, amino acids and other solutes excreted by this segment of the nephron including L-carnitine. Carnitine is essential cofactor for β-oxidation of long-chain fatty acids in the myocardium. IFO therapy is associated with increased urinary carnitine excretion with subsequent secondary deficiency of the molecule. Cardiac abnormalities in IFO-treated cancer patients were reported as isolated clinical cases. This study examined whether carnitine deficiency and oxidative stress, secondary to Fanconi Syndrome, provoke IFO-induced cardiomyopathy as well as exploring if carnitine supplementation using Propionyl-L-carnitine (PLC could offer protection against this toxicity. In the current study, an animal model of carnitine deficiency was developed in rats by D-carnitine-mildronate treatment Adult male Wistar albino rats were assigned to one of six treatment groups: the first three groups were injected intraperitoneally with normal saline, D-carnitine (DC, 250 mg/kg/day combined with mildronate (MD, 200 mg/kg/day and PLC (250 mg/kg/day, respectively, for 10 successive days. The 4th, 5th and 6th groups were injected with the same doses of normal saline, DC-MD and PLC, respectively for 5 successive days before and 5 days concomitant with IFO (50 mg/kg/day. IFO significantly increased serum creatinine, blood urea nitrogen (BUN, urinary carnitine excretion and clearance, creatine phosphokinase isoenzyme (CK-MB, lactate dehydrogenase (LDH, intramitochondrial acetyl-CoA/CoA-SH and thiobarbituric acid reactive substances (TBARS in cardiac tissues and significantly decreased adenosine triphosphate (ATP and total carnitine and reduced glutathione (GSH content in cardiac tissues. In carnitine

  3. The effects of quercetin on oxidative stress and fibrosis markers in chronic kidney disease rat model

    Directory of Open Access Journals (Sweden)

    Kamalia Layal

    2017-11-01

    Full Text Available Background: Oxidative stress may play a role in the pathogenesis of (CKD, Nuclear factor erythroid 2-related factor 2 (Nrf2 is a transcription factor involved in cell defense mechanism against oxidative stress. In this study, we examined the effect of quercetin, a polyphenplic antioxidant anti fibrosis compund in fruits and vegetables, on the 5/6 nephrectomy-induced CKD progression model rats through modulation of Nrf2 expression.Methods: Male Sprague-Dawley rats were randomly divided into normal control group (C, untreated 5/6 nephrectomy (Nx, quercetin-treated 5/6 nephrectomy (100 mg/kgBW/day orally (NxQ, and captopril-treated 5/6 nephrectomy (10 mg/kgBW/day orally (NxK for 8 weeks. At the end of study, all animals were sacrified. Urine, blood, and kidney tissues were taken for examination of proteinuria, plasma creatinine, urea, malondialdehyde (MDA, glutathione peroxidase (GPx activity, Nrf2, Keap1, heme oxygenase-1 (HO-1 expressions, and renal fibrosis.Results: Quercetin administration did not affect the level of protein in urine, plasma creatinine, and urea. However, it tended to reduce the level of MDA, increase GPx activity, Nrf2, Keap1, and HO-1 expression as well as the degree of fibrosis.Conclusion: In 5/6 nephrectomized rats, quercetin tended to ameliorate the level of MDA, GPx activity, Nrf2, Keap1, and HO-1 expression. In addition, quercetin tended to decrease the degree of fibrosis in the remnant kidney.

  4. An Experimental Model to Study the Impact of Lipid Oxidation on Contact Lens Deposition In Vitro.

    Science.gov (United States)

    Schuett, Burkhardt S; Millar, Thomas J

    2017-09-01

    This study was to establish a controlled in vitro test system to study the effect of lipid oxidation on lipid deposition on contact lenses. Fatty acids with varying degree of unsaturation were oxidized using the Fenton reaction. The degree of lipid oxidation and the lipid moieties formed during the oxidation were identified and estimated by various lipid staining techniques following separation with thin-layer chromatography, and by measuring thiobarbituric acid reactive substances or peroxides in solution. Two different silicone hydrogel-based contact lenses (Balafilcon A and Senofilcon A) were incubated with fatty acids laced with radioactive tracer oxidized to varying degrees, and the amount of lipid deposition was measured using unoxidized lipid samples as controls. The Fenton reaction together with the analytical methods to analyze the lipid oxidation can be used to control oxidation of lipids to a desired amount. In general, saturated fatty acids are not oxidized, the monounsaturated oleic acid produced peroxides while poly-unsaturated lipids initially produced peroxides and then fragmented into reactive aldehydes. Incubation with mildly oxidized lipids (most likely lipid peroxides) resulted in increased lipid deposition on Balafilcon A lenses compared to unoxidized lipids, but this was not observed for Senofilcon A lenses. Further oxidation of the lipids (carbon chain breakup) on the other hand resulted in diminished lipid deposition for both contact lens types. This study provides a method for inducing and controlling lipid oxidation so that the effect of lipid oxidation on contact lens binding can be compared. It could be shown that the degree of lipid oxidation has different effects on the lipid deposition on different contact lens types.

  5. Experimental and modeling analyses for interactions between graphene oxide and quartz sand.

    Science.gov (United States)

    Kang, Jin-Kyu; Park, Jeong-Ann; Yi, In-Geol; Kim, Song-Bae

    2017-03-21

    The aim of this study was to quantify the interactions between graphene oxide (GO) and quartz sand by conducting experimental and modeling analyses. The results show that both GO and quartz sand were negatively charged in the presence of 0-50 mM NaCl and 5 mM CaCl 2 (GO = -43.10 to -17.60 mV, quartz sand = -40.97 to -8.44 mV). In the Derjaguin-Landau-Verwey-Overbeek (DLVO) energy profiles, the adhesion of GO to quartz sand becomes more favorable with increasing NaCl concentration from 0 to 10 mM because the interaction energy profile was compressed and the primary maximum energy barrier was lowered. At 50 mM NaCl and 5 mM CaCl 2 , the primary maximum energy barrier even disappeared, resulting in highly favorable conditions for GO retention to quartz sand. In the Maxwell model analysis, the probability of GO adhesion to quartz sand (α m ) increased from 2.46 × 10 -4 to 9.98 × 10 -1 at ionic strengths of 0-10 mM NaCl. In the column experiments (column length = 10 cm, inner diameter = 2.5 cm, flow rate = 0.5 mL min -1 ), the mass removal (Mr) of GO in quartz sand increased from 5.4% to 97.8% as the NaCl concentration was increased from 0 to 50 mM, indicating that the mobility of GO was high in low ionic strength solutions and decreased with increasing ionic strength. The Mr value of GO at 5 mM CaCl 2 was 100%, demonstrating that Ca 2+ had a much stronger effect than Na + on the mobility of GO. In addition, the mobility of GO was lower than that of chloride (Mr = 1.4%) but far higher than that of multi-walled carbon nanotubes (Mr = 87.0%) in deionized water. In aluminum oxide-coated sand, the Mr value of GO was 98.1% at 0 mM NaCl, revealing that the mobility of GO was reduced in the presence of metal oxides. The transport model analysis indicates that the value of the dimensionless attachment rate coefficient (D a ) increased from 0.11 to 4.47 as the NaCl concentration was increased from 0 to 50 mM. In the colloid filtration model analysis, the

  6. Modeling of gas turbine - solid oxide fuel cell systems for combined propulsion and power on aircraft

    Science.gov (United States)

    Waters, Daniel Francis

    This dissertation investigates the use of gas turbine (GT) engine integrated solid oxide fuel cells (SOFCs) to reduce fuel burn in aircraft with large electrical loads like sensor-laden unmanned air vehicles (UAVs). The concept offers a number of advantages: the GT absorbs many SOFC balance of plant functions (supplying fuel, air, and heat to the fuel cell) thereby reducing the number of components in the system; the GT supplies fuel and pressurized air that significantly increases SOFC performance; heat and unreacted fuel from the SOFC are recaptured by the GT cycle offsetting system-level losses; good transient response of the GT cycle compensates for poor transient response of the SOFC. The net result is a system that can supply more electrical power more efficiently than comparable engine-generator systems with only modest (power density. Thermodynamic models of SOFCs, catalytic partial oxidation (CPOx) reactors, and three GT engine types (turbojet, combined exhaust turbofan, separate exhaust turbofan) are developed that account for equilibrium gas phase and electrochemical reaction, pressure losses, and heat losses in ways that capture `down-the-channel' effects (a level of fidelity necessary for making meaningful performance, mass, and volume estimates). Models are created in a NASA-developed environment called Numerical Propulsion System Simulation (NPSS). A sensitivity analysis identifies important design parameters and translates uncertainties in model parameters into uncertainties in overall performance. GT-SOFC integrations reduce fuel burn 3-4% in 50 kW systems on 35 kN rated engines (all types) with overall uncertainty power level. GT-SOFCs are also able to provide more electric power (factors >3 in some cases) than generator-based systems before encountering turbine inlet temperature limits. Aerodynamic drag effects of engine-airframe integration are by far the most important limiter of the combined propulsion/electrical generation concept. However

  7. Effect of Centella asiatica on oxidative stress and lipid metabolism in hyperlipidemic animal models.

    Science.gov (United States)

    Zhao, Yun; Shu, Ping; Zhang, Youzhi; Lin, Limin; Zhou, Haihong; Xu, Zhentian; Suo, Daqin; Xie, Anzhi; Jin, Xin

    2014-01-01

    Hyperlipidemia and many other metabolic diseases are related to oxidative stress. Centella asiatica is a traditional Chinese medicine whose antioxidant effect in vitro has been reported. We are interested in whether it possesses this effect in vivo and hence modulates lipid metabolism. Therefore, experiments were carried out on mice and golden hamsters regarding its antioxidant and hypolipidemic effect. We observed that a fraction (CAF3) of the ethanol extract (CAE) of Centella asiatica had a cholesterol decrease of 79% and a triglyceride decrease of 95% in acute mice model, so CAF3 was further investigated in high-fat-fed hamster model. It was shown that CAF3 increased SOD and GSH-Px activities and decreased MDA level, and it also improved TC, TG, LDL-C, HDL-C, AST, and ALT levels. L-CAT and SR-BI gene expression in hamsters were increased. Taken together, our data suggest that the CAF3 fraction of Centella asiatica has antioxidant and hypolipidemic properties.

  8. Effect of Centella asiatica on Oxidative Stress and Lipid Metabolism in Hyperlipidemic Animal Models

    Directory of Open Access Journals (Sweden)

    Yun Zhao

    2014-01-01

    Full Text Available Hyperlipidemia and many other metabolic diseases are related to oxidative stress. Centella asiatica is a traditional Chinese medicine whose antioxidant effect in vitro has been reported. We are interested in whether it possesses this effect in vivo and hence modulates lipid metabolism. Therefore, experiments were carried out on mice and golden hamsters regarding its antioxidant and hypolipidemic effect. We observed that a fraction (CAF3 of the ethanol extract (CAE of Centella asiatica had a cholesterol decrease of 79% and a triglyceride decrease of 95% in acute mice model, so CAF3 was further investigated in high-fat-fed hamster model. It was shown that CAF3 increased SOD and GSH-Px activities and decreased MDA level, and it also improved TC, TG, LDL-C, HDL-C, AST, and ALT levels. L-CAT and SR-BI gene expression in hamsters were increased. Taken together, our data suggest that the CAF3 fraction of Centella asiatica has antioxidant and hypolipidemic properties.

  9. The metallogenic model of sandstone-type uranium deposits in interlayer oxidation zone in Yili basin

    International Nuclear Information System (INIS)

    Chen Daisheng; Wang Ruiying; Li Shengxiang; Zhang Kefang

    1997-08-01

    On the basis of comprehensive analysis on various sedimentary environmental criteria, the authors establish a depositional facies model of wet fan formed by alluvial fan's fast pouring into lake for the ore-bearing rocks, and point out favourable horizons and facies for the formation of uranium mineralizations. Deep researches are also done to uranium mineralization characteristics in interlayer oxidation zone, zonation features of ore bodies and spatial distribution regularities of uranium mineralizations. Three sets of data on ore-formation ages (19 Ma, 12 Ma, 1.0 Ma) are obtained with U-Pb isotope method. Various ore-controlling factors of the sandstone-type uranium mineralizations are expounded in detail. Ore-formation mechanism and metallogenic model of sandstone-type uranium deposit in the basin are summarized. Finally, the authors propose some detailed suggestions for the delimitation of prospective areas and future work in the basin, and emphasize that the southwest margin of the basin, especially the area between deposit No.511 and deposit No.512 should be a key prospecting area in the future. (4 refs., 6 figs., 3 tabs.)

  10. Multi-scale modeling of oxidation of CFRP induced by CW laser

    Science.gov (United States)

    Nan, Pengyu; Shen, Zhonghua; Ni, Xiaowu

    2017-05-01

    A multiscale approach is used to analyze the oxidation ablation of parallel carbon fiber (the fibers are parallel to the material surface) reinforced polymer composites(CFRP). The matrix and fiber will be eroded at extreme temperatures. Because the ablation rate of matrix is bigger than fiber, the fiber will be exposed in a certain depth from surface. In the microscale, a model is developed for analyzing the number of exposed fibers and the fiber geometry at low air flow and different temperatures. The model shows that the exposed number increases with the growth of ratio of ablation rate of matrix and fiber, and the ratio doesn't monotonously increase with the rise of temperature. Surface ablation gradually turns to volume ablation with the increase of the number of exposed fibers. In the macroscale, the effective reactivity of the material is equal to the integral over the ablation zone. Compared with perpendicular carbon fiber reinforced polymer composites, both of them reach maximum number or length of exposed fibers during the transition temperature region where "reactivity limit" turns to "diffusion limit". When the fibers are perpendicular to the surface, the macro ablation behavior agrees with "weakest link law", in other words the matrix recession rate is the most determining parameter for the effective behavior, but it may be not reasonable for parallel fibers.

  11. Protective effect of raisin (currant) against spatial memory impairment and oxidative stress in Alzheimer disease model.

    Science.gov (United States)

    Gol, Mohammad; Ghorbanian, Davoud; Soltanpour, Nabiollah; Faraji, Jamshid; Pourghasem, Mohsen

    2017-08-16

    Alzheimer's disease (AD) is a neurodegenerative disorder characterized by progressive pathological changes of the brain. A number of studies demonstrated compelling evidence of the importance of oxidative processes in AD pathogenesis. Raisin contains polyphenol, phenolic acid, and tannin compounds, which have antioxidant and anti-inflammatory properties. The present study was aimed to evaluate the protective effect of raisin on neurobehavioral and histological changes in rats with Alzheimer. Animal model of AD was induced by intraperitoneal injection of aluminium chloride for 60 days (100 mg/kg body weight). During these 60 days both Alzheimer's and control rats were given 6 g of raisin per rat. At the end of the treatment, blood was collected for biochemical assessment. We used a Morris water task and passive avoidance test to assess spatial memory. Our results showed that aluminium exposure significantly decreased the memory in the MWT and passive avoidance test, but in the raisin + AlCl 3 group, it significantly increased spatial memory in both tests. Also, Aluminium exposure significantly increased malondialdehyde (MDA) and decreased ferric reducing ability of plasma (ferric reducing/antioxidant power (FRAP)), while treatment with raisin significantly decreased MDA and increased FRAP in plasma of blood. Our findings showed that raisin has a neuroprotective effect and improves the spatial memory in AD animal models.

  12. Structure, Raman spectra and defect chemistry modelling of conductive pyrochlore oxides

    DEFF Research Database (Denmark)

    Poulsen, F.W.; Glerup, M.; Holtappels, P.

    2000-01-01

    Mixed ionic-electronic conducting pyrochlore structure oxides, with Pr and Gd on the A site and Zr, Mn, Ce, Sn, In, Mo, and Ti on the B site, were characterised by X-ray powder diffraction and Raman spectroscopy. Mn and In have a solubility around x = 0.1-0.2 in Pr2Zr2-xMnxO7 and Pr2Sn2-xInxO7......-O(x) and V-O on the O site, interstitial oxygens O-i", and delocalised electrons and electron holes. Four mass action law expressions govern such a model. The defect model can rationalise why home-valent doping, i.e. substitution of Zr(4+) by Ce(4+), can lead to an increase in ionic conductivity....... The calculated Brouwer diagram for Pr2Zr1.6Ce0.4O7+/-delta is shown. This composition has a transition from mixed ionic p-type to presumably pure ionic conduction around pO(2) = 10(-7.5) atm. At pO(2)

  13. The Involvement of the Oxidative Stress in Murine Blue LED Light-Induced Retinal Damage Model.

    Science.gov (United States)

    Nakamura, Maho; Kuse, Yoshiki; Tsuruma, Kazuhiro; Shimazawa, Masamitsu; Hara, Hideaki

    2017-01-01

    The aim of study was to establish a mouse model of blue light emitting diode (LED) light-induced retinal damage and to evaluate the effects of the antioxidant N-acetylcysteine (NAC). Mice were exposed to 400 or 800 lx blue LED light for 2 h, and were evaluated for retinal damage 5 d later by electroretinogram amplitude and outer nuclear layer (ONL) thickness. Additionally, we investigated the effect of blue LED light exposure on shorts-wave-sensitive opsin (S-opsin), and rhodopsin expression by immunohistochemistry. Blue LED light induced light intensity dependent retinal damage and led to collapse of S-opsin and altered rhodopsin localization from inner and outer segments to ONL. Conversely, NAC administered at 100 or 250 mg/kg intraperitoneally twice a day, before dark adaptation and before light exposure. NAC protected the blue LED light-induced retinal damage in a dose-dependent manner. Further, blue LED light-induced decreasing of S-opsin levels and altered rhodopsin localization, which were suppressed by NAC. We established a mouse model of blue LED light-induced retinal damage and these findings indicated that oxidative stress was partially involved in blue LED light-induced retinal damage.

  14. Role of Renin-Angiotensin System and Oxidative Stress on Vascular Inflammation in Insulin Resistence Model

    Directory of Open Access Journals (Sweden)

    N. F. Renna

    2013-01-01

    Full Text Available (1 This study aims to demonstrate the causal involvement of renin angiotensin system (RAS and oxidative stress (OS on vascular inflammation in an experimental model of metabolic syndrome (MS achieved by fructose administration to spontaneously hypertensive rats (FFHR during 12 weeks. (2 Chronic treatment with candesartan (C (10 mg/kg per day for the last 6 weeks or 4OH-Tempol (T (10−3 mmol/L in drinking water for the last 6 weeks reversed the increment in metabolic variables and systolic blood pressure. In addition, chronic C treatment reverted cardiovascular remodeling but not T. (3 Furthermore, chronic treatment with C was able to completely reverse the expression of NF-κB and VCAM-1, but T only reduced the expression. C reduced the expression of proatherogenic cytokines as CINC2, CINC3, VEGF, Leptin, TNF-alpha, and MCP-1 and also significantly reduced MIP-3, beta-NGF, and INF-gamma in vascular tissue in this experimental model. T was not able to substantially modify the expression of these cytokines. (4 The data suggest the involvement of RAS in the expression of inflammatory proteins at different vascular levels, allowing the creation of a microenvironment suitable for the creation, perpetuation, growth, and destabilization of vascular injury.

  15. Anticonvulsant and proconvulsant roles of nitric oxide in experimental epilepsy models

    Directory of Open Access Journals (Sweden)

    Del-Bel E.A.

    1997-01-01

    Full Text Available The effect of acute (120 mg/kg and chronic (25 mg/kg, twice a day, for 4 days intraperitonial injection of the nitric oxide (NO synthase (NOS inhibitor NG-nitro-L-arginine (L-NOARG was evaluated on seizure induction by drugs such as pilocarpine and pentylenetetrazole (PTZ and by sound stimulation of audiogenic seizure-resistant (R and audiogenic seizure-susceptible (S rats. Seizures were elicited by a subconvulsant dose of pilocarpine (100 mg/kg only after NOS inhibition. NOS inhibition also simultaneously potentiated the severity of PTZ-induced limbic seizures (60 mg/kg and protected against PTZ-induced tonic seizures (80 mg/kg. The audiogenic seizure susceptibility of S or R rats did not change after similar treatments. In conclusion, proconvulsant effects of NOS inhibition are suggested to occur in the pilocarpine model and in the limbic components of PTZ-induced seizures, while an anticonvulsant role is suggested for the tonic seizures induced by higher doses of PTZ, revealing inhibitor-specific interactions with convulsant dose and also confirming the hypothesis that the effects of NOS inhibitors vary with the model of seizure

  16. Inhibition kinetics of lipid oxidation of model foods by using antioxidant extract of fermented soybeans.

    Science.gov (United States)

    Wardhani, Dyah H; Fuciños, Pablo; Vázquez, José A; Pandiella, Severino S

    2013-08-15

    Fermentation by using Aspergillus oryzae has been reported to increase antioxidant activity of soybeans significantly. The effectiveness of the extract from fermented soybeans was studied in 3 model foods with different complexities, i.e., linoleic acid emulsion, sunflower oil emulsions and bulk sunflower oil. For the emulsion systems, oxidation at two different pH values (4.5 and 7) was also compared. A reparameterised logistic equation was used to describe and to predict the experimental data. In general, a good agreement between experimental trends and simulated data from the model was found. A crude antioxidant extract (5 mg/g) showed a comparable antioxidant activity to 0.26 mg/g of butylated hydroxytoluene (BHT) in the linoleic acid emulsions. The extract exhibited a better capability to retard primary products in the linoleic acid systems than the secondary products. The opposite effect was observed in the bulk sunflower oil and its emulsion systems. Copyright © 2013 Elsevier Ltd. All rights reserved.

  17. Exploring the chemical kinetics of partially oxidized intermediates by combining experiments, theory, and kinetic modeling.

    Science.gov (United States)

    Hoyermann, Karlheinz; Mauß, Fabian; Olzmann, Matthias; Welz, Oliver; Zeuch, Thomas

    2017-07-19

    Partially oxidized intermediates play a central role in combustion and atmospheric chemistry. In this perspective, we focus on the chemical kinetics of alkoxy radicals, peroxy radicals, and Criegee intermediates, which are key species in both combustion and atmospheric environments. These reactive intermediates feature a broad spectrum of chemical diversity. Their reactivity is central to our understanding of how volatile organic compounds are degraded in the atmosphere and converted into secondary organic aerosol. Moreover, they sensitively determine ignition timing in internal combustion engines. The intention of this perspective article is to provide the reader with information about the general mechanisms of reactions initiated by addition of atomic and molecular oxygen to alkyl radicals and ozone to alkenes. We will focus on critical branching points in the subsequent reaction mechanisms and discuss them from a consistent point of view. As a first example of our integrated approach, we will show how experiment, theory, and kinetic modeling have been successfully combined in the first infrared detection of Criegee intermediates during the gas phase ozonolysis. As a second example, we will examine the ignition timing of n-heptane/air mixtures at low and intermediate temperatures. Here, we present a reduced, fuel size independent kinetic model of the complex chemistry initiated by peroxy radicals that has been successfully applied to simulate standard n-heptane combustion experiments.

  18. Dynamic modeling and evaluation of solid oxide fuel cell - combined heat and power system operating strategies

    Science.gov (United States)

    Nanaeda, Kimihiro; Mueller, Fabian; Brouwer, Jacob; Samuelsen, Scott

    Operating strategies of solid oxide fuel cell (SOFC) combined heat and power (CHP) systems are developed and evaluated from a utility, and end-user perspective using a fully integrated SOFC-CHP system dynamic model that resolves the physical states, thermal integration and overall efficiency of the system. The model can be modified for any SOFC-CHP system, but the present analysis is applied to a hotel in southern California based on measured electric and heating loads. Analysis indicates that combined heat and power systems can be operated to benefit both the end-users and the utility, providing more efficient electric generation as well as grid ancillary services, namely dispatchable urban power. Design and operating strategies considered in the paper include optimal sizing of the fuel cell, thermal energy storage to dispatch heat, and operating the fuel cell to provide flexible grid power. Analysis results indicate that with a 13.1% average increase in price-of-electricity (POE), the system can provide the grid with a 50% operating range of dispatchable urban power at an overall thermal efficiency of 80%. This grid-support operating mode increases the operational flexibility of the SOFC-CHP system, which may make the technology an important utility asset for accommodating the increased penetration of intermittent renewable power.

  19. Analysis of oxidation of self-baking electrodes (Soederberg electrodes) by means of three-dimensional model

    Science.gov (United States)

    Pashnin, S. V.

    2017-10-01

    The paper presents the methodology and results of the development of the temperature dependence of the oxidation speed of the self-baking electrode (Soederberg Electrodes) in the ore-thermal furnaces. For the study of oxidation, the working ends of the self-baking electrodes, which were taken out from the ore-thermal furnaces after their scabbings, were used. The temperature of the electrode surface by its height was calculated with the help of the mathematical model of heat work of self-baking electrode. The comparison of electrode surface temperatures with the speed of oxidation of the electrode allowed one to obtain the temperature dependency of the oxidation of the lateral electrode surface. Comparison of the experimental data, obtained in the laboratory by various authors, showed their qualitative coincidence with results of calculations of the oxidation rate presented in this article. With the help of the mathematical model of temperatures fields of electrode, the calculations of the sizes of the cracks, appearing after burnout ribs, were performed. Calculations showed that the sizes of the cracks after the ribs burnout, calculated by means of the obtained temperature dependence, coincide with the experimental data with sufficient accuracy.

  20. In situ spectroscopic investigation of the cobalt-catalyzed oxidation of lignin model compounds in ionic liquids

    NARCIS (Netherlands)

    Zakzeski, J.|info:eu-repo/dai/nl/326160256; Bruijnincx, P.C.A.|info:eu-repo/dai/nl/33799529X; Weckhuysen, B.M.|info:eu-repo/dai/nl/285484397

    2011-01-01

    The cobalt-catalyzed oxidation of lignin and lignin model compounds using molecular oxygen in ionic liquids proceeds readily under mild conditions, but mechanistic insight and evidence for the species involved in the catalytic cycle is lacking. In this study, a spectroscopic investigation of the

  1. Modeling the competitive effect of ammonium oxidizers and heterotrophs on the degradation of MTBE in a packed bed reactor

    DEFF Research Database (Denmark)

    Waul, Christopher Kevin; Arvin, Erik; Schmidt, Jens Ejbye

    2008-01-01

    where the co-contaminants were oxidized. The results of the model further indicate that contradicting findings in the literature about the effects of BTEX on the degradation of MTBE are mainly due to differences in the study methodologies. Effects such as short-term toxicity of BTEX and the lack...

  2. A stochastic model of turbulent mixing with chemical reaction: Nitric oxide formulation in a plug-flow burner

    Science.gov (United States)

    Flagan, R. C.; Appleton, J. P.

    1973-01-01

    A stochastic model of turbulent mixing was developed for a reactor in which mixing is represented by n-body fluid particle interactions. The model was used to justify the assumption (made in previous investigations of the role of turbulent mixing on burner generated thermal nitric oxide and carbon monoxide emissions) that for a simple plug flow reactor, composition nonuniformities can be described by a Gaussian distribution function in the local fuel:air equivalence ratio. Recent extensions of this stochastic model to include the combined effects of turbulent mixing and secondary air entrainment on thermal generation of nitric oxide in gas turbine combustors are discussed. Finally, rate limited upper and lower bounds of the nitric oxide produced by thermal fixation of molecular nitrogen and oxidation of organically bound fuel nitrogen are estimated on the basis of the stochastic model for a plug flow burner; these are compared with experimental measurements obtained using a laboratory burner operated over a wide range of test conditions; good agreement is obtained.

  3. Mechanistic modeling of vacuum UV advanced oxidation process in an annular photoreactor.

    Science.gov (United States)

    Crapulli, F; Santoro, D; Sasges, M R; Ray, A K

    2014-11-01

    A novel mechanistic model that describes the vacuum UV advanced oxidation process in an annular photoreactor initiated by 172 nm and 185 nm (in combination with 253.7 nm, with and without exogenous H2O2) is presented in this paper. The model was developed from first principles by incorporating the vacuum UV-AOP kinetics into the theoretical framework of in-series continuous flow stirred tank reactors. After conducting a sensitivity analysis, model predictions were compared against experiments conducted under a variety of conditions: (a) photo-induced formation of hydrogen peroxide by water photolysis at 172 nm (for both air- and oxygen-saturated conditions); (b) photo-induced formation of hydrogen peroxide by water photolysis at 185 + 253.7 nm (in the presence of formic acid, with and without the initial addition of hydrogen peroxide); (c) direct photolysis of hydrogen peroxide by 253.7 nm; (d) degradation of formic acid by 185 + 253.7 nm (with and without initial addition of hydrogen peroxide); and (e) degradation of formic acid by 253.7 nm (with the addition of exogenous hydrogen peroxide). In all cases, the model was able to accurately predict the time-dependent profiles of hydrogen peroxide and formic acid concentrations. Two newly recognized aspects associated with water photolysis were identified through the use of the validated model. Firstly, unlike the 185 nm and 253.7 nm cases, water photolysis by the 172 nm wavelength revealed a depth of photoactive water layer an order of magnitude greater (∼230-390 μm, depending on the specific operating conditions) than the 1-log photon penetration layer (∼18 μm). To further investigate this potentially very important finding, a computational fluid dynamics model was set up to assess the role of transport mechanisms and species distributions within the photoreactor annulus. The model confirmed that short-lived hydroxyl radicals were present at a radial distance far beyond the ∼18 μm photon

  4. Subsurface Uranium Fate and Transport: Integrated Experiments and Modeling of Coupled Biogeochemical Mechanisms of Nanocrystalline Uraninite Oxidation by Fe(III)-(hydr)oxides - Project Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Peyton, Brent M. [Montana State Univ., Bozeman, MT (United States); Timothy, Ginn R. [Univ. of California, Davis, CA (United States); Sani, Rajesh K. [South Dakota School of Mines and Technology, Rapid City, SD (United States)

    2013-08-14

    citrate. To complement to these laboratory studies, we collected U-bearing samples from a surface seep at the Rifle field site and have measured elevated U concentrations in oxic iron-rich sediments. To translate experimental results into numerical analysis of U fate and transport, a reaction network was developed based on Sani et al. (2004) to simulate U(VI) bioreduction with concomitant UO2 reoxidation in the presence of hematite or ferrihydrite. The reduction phase considers SRB reduction (using lactate) with the reductive dissolution of Fe(III) solids, which is set to be microbially mediated as well as abiotically driven by sulfide. Model results show the oxidation of HS– by Fe(III) directly competes with UO2 reoxidation as Fe(III) oxidizes HS– preferentially over UO2. The majority of Fe reduction is predicted to be abiotic, with ferrihydrite becoming fully consumed by reaction with sulfide. Predicted total dissolved carbonate concentrations from the degradation of lactate are elevated (log(pCO2) ~ –1) and, in the hematite system, yield close to two orders-of-magnitude higher U(VI) concentrations than under initial carbonate concentrations of 3 mM. Modeling of U(VI) bioreduction with concomitant reoxidation of UO2 in the presence of ferrihydrite was also extended to a two-dimensional field-scale groundwater flow and biogeochemically reactive transport model for the South Oyster site in eastern Virginia. This model was developed to simulate the field-scale immobilization and subsequent reoxidation of U by a biologically mediated reaction network.

  5. Supported sub-nanometer Ta oxide clusters as model catalysts for the selective epoxidation of cyclooctene

    KAUST Repository

    Zwaschka, Gregor

    2018-01-22

    The preparation of organic ligands-free, isolated tantalum oxide atoms (Ta1) and small clusters (Tan>1) on flat silicate supports was accomplished by ultra-high vacuum (UHV) techniques followed by oxidation in air. The resulting surface complexes were thoroughly characterized and tested as supported catalysts for the epoxidation of cycloalkenes. The observed catalytic performance highlights the potential of the applied method for the production of active catalysts and the study of well-defined, ligand-free metal oxide moieties.

  6. Implementation of steady state approximation for modelling of reaction kinetic of UV catalysed hydrogen peroxide oxidation of starch

    Science.gov (United States)

    Kumoro, Andri Cahyo; Retnowati, Diah Susetyo; Ratnawati, Budiyati, Catarina Sri

    2015-12-01

    With regard to its low viscosity, high stability, clarity, film forming and binding properties, oxidised starch has been widely used in various applications specifically in the food, paper, textile, laundry finishing and binding materials industries. A number of methods have been used to produce oxidised starch through reactions with various oxidizing agents, such as hydrogen peroxide, air oxygen, ozone, bromine, chromic acid, permanganate, nitrogen dioxide and hypochlorite. Unfortunately, most of previous works reported in the literatures were focused on the study of reaction mechanism and physicochemical properties characterization of the oxidised starches produced without investigation of the reaction kinetics of the oxidation process. This work aimed to develop a simple kinetic model for UV catalysed hydrogen peroxide oxidation of starch through implementation of steady state approximation for the radical reaction rates. The model was then verified using experimental data available in the literature. The model verification revealed that the proposed model shows its good agreement with the experimental data as indicated by an average absolute relative error of only 2.45%. The model also confirmed that carboxyl groups are oxidised further by hydroxyl radical. The carbonyl production rate was found to follow first order reaction with respect to carbonyl concentration. Similarly, carboxyl production rate also followed first order reaction with respect to carbonyl concentration. The apparent reaction rate constant for carbonyl formation and oxidation were 6.24 × 104 s-1 and 1.01 × 104 M-1.s-1, respectively. While apparent reaction rate constant for carboxyl oxidation was 4.86 × 104 M-1.s-1.

  7. Scale-Up Design Analysis and Modelling of Cobalt Oxide Silica Membrane Module for Hydrogen Processing

    Directory of Open Access Journals (Sweden)

    Guozhao Ji

    2013-08-01

    Full Text Available This work shows the application of a validated mathematical model for gas permeation at high temperatures focusing on demonstrated scale-up design for H2 processing. The model considered the driving force variation with spatial coordinates and the mass transfer across the molecular sieve cobalt oxide silica membrane to predict the separation performance. The model was used to study the process of H2 separation at 500 °C in single and multi-tube membrane modules. Parameters of interest included the H2 purity in the permeate stream, H2 recovery and H2 yield as a function of the membrane length, number of tubes in a membrane module, space velocity and H2 feed molar fraction. For a single tubular membrane, increasing the length of a membrane tube led to higher H2 yield and H2 recovery, owing to the increase of the membrane area. However, the H2 purity decreased as H2 fraction was depleted, thus reducing the driving force for H2 permeation. By keeping the membrane length constant in a multi-tube arrangement, the H2 yield and H2 recovery increase was attributed to the higher membrane area, but the H2 purity was again compromised. Increasing the space velocity avoided the reduction of H2 purity and still delivered higher H2 yield and H2 recovery than in a single membrane arrangement. Essentially, if the membrane surface is too large, the driving force becomes lower at the expense of H2 purity. In this case, the membrane module is over designed. Hence, maintaining a driving force is of utmost importance to deliver the functionality of process separation.

  8. Estimating nitrogen oxides emissions at city scale in China with a nightlight remote sensing model.

    Science.gov (United States)

    Jiang, Jianhui; Zhang, Jianying; Zhang, Yangwei; Zhang, Chunlong; Tian, Guangming

    2016-02-15

    Increasing nitrogen oxides (NOx) emissions over the fast developing regions have been of great concern due to their critical associations with the aggravated haze and climate change. However, little geographically specific data exists for estimating spatio-temporal trends of NOx emissions. In order to quantify the spatial and temporal variations of NOx emissions, a spatially explicit approach based on the continuous satellite observations of artificial nighttime stable lights (NSLs) from the Defense Meteorological Satellite Program/Operational Linescan System (DMSP/OLS) was developed to estimate NOx emissions from the largest emission source of fossil fuel combustion. The NSL based model was established with three types of data including satellite data of nighttime stable lights, geographical data of administrative boundaries, and provincial energy consumptions in China, where a significant growth of NOx emission has experienced during three policy stages corresponding to the 9th-11th)Five-Year Plan (FYP, 1995-2010). The estimated national NOx emissions increased by 8.2% per year during the study period, and the total annual NOx emissions in China estimated by the NSL-based model were approximately 4.1%-13.8% higher than the previous estimates. The spatio-temporal variations of NOx emissions at city scale were then evaluated by the Moran's I indices. The global Moran's I indices for measuring spatial agglomerations of China's NOx emission increased by 50.7% during 1995-2010. Although the inland cities have shown larger contribution to the emission growth than the more developed coastal cities since 2005, the High-High clusters of NOx emission located in Beijing-Tianjin-Hebei regions, the Yangtze River Delta, and the Pearl River Delta should still be the major focus of NOx mitigation. Our results indicate that the readily available DMSP/OLS nighttime stable lights based model could be an easily accessible and effective tool for achieving strategic decision making

  9. Simulation of nitrous oxide emissions at field scale using the SPACSYS model

    Energy Technology Data Exchange (ETDEWEB)

    Wu, L., E-mail: Lianhai.Wu@rothamsted.ac.uk [Sustainable Soils and Grassland Systems Department, Rothamsted Research, North Wyke, Okehampton EX20 2SB (United Kingdom); Rees, R.M.; Tarsitano, D. [Scotland' s Rural College (SRUC), West Mains Road, Edinburgh EH9 3JG (United Kingdom); Zhang, Xubo [Sustainable Soils and Grassland Systems Department, Rothamsted Research, North Wyke, Okehampton EX20 2SB (United Kingdom); Ministry of Agriculture Key Laboratory of Crop Nutrition and Fertilization, Institute of Agricultural Resources and Regional Planning, Chinese Academy of Agricultural Sciences, Beijing 100081 (China); Jones, S.K. [Scotland' s Rural College (SRUC), West Mains Road, Edinburgh EH9 3JG (United Kingdom); Whitmore, A.P. [Sustainable Soils Grassland Systems Department, Rothamsted Research, Harpenden AL5 2JQ (United Kingdom)

    2015-10-15

    Nitrous oxide emitted to the atmosphere via the soil processes of nitrification and denitrification plays an important role in the greenhouse gas balance of the atmosphere and is involved in the destruction of stratospheric ozone. These processes are controlled by biological, physical and chemical factors such as growth and activity of microbes, nitrogen availability, soil temperature and water availability. A comprehensive understanding of these processes embodied in an appropriate model can help develop agricultural mitigation strategies to reduce greenhouse gas emissions, and help with estimating emissions at landscape and regional scales. A detailed module to describe the denitrification and nitrification processes and nitrogenous gas emissions was incorporated into the SPACSYS model to replace an earlier module that used a simplified first-order equation to estimate denitrification and was unable to distinguish the emissions of individual nitrogenous gases. A dataset derived from a Scottish grassland experiment in silage production was used to validate soil moisture in the top 10 cm soil, cut biomass, nitrogen offtake and N{sub 2}O emissions. The comparison between the simulated and observed data suggested that the new module can provide a good representation of these processes and improve prediction of N{sub 2}O emissions. The model provides an opportunity to estimate gaseous N emissions under a wide range of management scenarios in agriculture, and synthesises our understanding of the interaction and regulation of the processes. - Highlights: • Microbe-controlled denitrification and N{sub 2}O emissions were built in SPACSYS. • Simulated outputs agreed well with a Scottish grassland dataset. • The simulated emission factors vary with climate, management and forms of applied N. • SPACSYS is capable of simulating the components in C and N cycling in grassland.

  10. Ozone precursor levels and responses to emissions reductions: Analysis of regional oxidant model results

    Science.gov (United States)

    Milford, Jana B.; Gao, Dongfen; Zafirakou, Antigoni; Pierce, Thomas E.

    An analysis of results from the Regional Oxidant Modeling for Northeast Transport (ROMNET) study ( U.S. EPA, 1991, EPA-450/4-91-002a) has investigated the chemical conditions under which air quality was predicted to improve with reductions in ROG and/or NO ξ emissions, or with changes in the composition of ROG emissions. The ROMNET simulations used emissions projected to the year 2005, with meteorological conditions from July 1988. Predicted concentrations of PAN, HNO 3, H 2O 2 and HCHO are shown along with O 3 for the 2005 base case, allowing limited comparisons to be made with field observations and results from other modeling studies. Predicted secondary pollutant concentrations indicate an unusual degree of photochemical activity over much of the model domain, directionally consistent with the extreme nature of the July 1988 episode. Reducing NO ξ emissions was predicted to reduce O 3 in grid cells in which reactive nitrogen (NO y) concentrations were below about 25 ppb, but to be counterproductive for some cells with higher NO y. The New York City area where NO ξ control was predicted to be counterproductive was characterized by very high NO ξ to NO y ratios. Ozone was relatively insensitive to ROG controls in grid cells with NO y concentrations below 5-10 ppb. Comparison of unweighted ROG concentrations with concentrations weighted by HO rate constants (i.e. reactivity) showed that the latter varied less across locations. Predicted spatial gradients of NO y were generally sharper than those of reactivity-weighted ROG, supporting a dominant role for variations in NO y in controlling the sensitivity of ozone to its precursors. Reductions in reactivity-weighted ROG achieved with composition changes were similar to reductions achieved with ROG emissions cuts, explaining the similar response of ozone to these two control strategies.

  11. Global sensitivity analysis for model-based prediction of oxidative micropollutant transformation during drinking water treatment.

    Science.gov (United States)

    Neumann, Marc B; Gujer, Willi; von Gunten, Urs

    2009-03-01

    This study quantifies the uncertainty involved in predicting micropollutant oxidation during drinking water ozonation in a pilot plant reactor. The analysis is conducted for geosmin, methyl tert-butyl ether (MTBE), isopropylmethoxypyrazine (IPMP), bezafibrate, beta-cyclocitral and ciprofloxazin. These compounds are representative for a wide range of substances with second order rate constants between 0.1 and 1.9x10(4)M(-1)s(-1) for the reaction with ozone and between 2x10(9) and 8x10(9)M(-1)s(-1) for the reaction with OH-radicals. Uncertainty ranges are derived for second order rate constants, hydraulic parameters, flow- and ozone concentration data, and water characteristic parameters. The uncertain model factors are propagated via Monte Carlo simulation and the resulting probability distributions of the relative residual micropollutant concentrations are assessed. The importance of factors in determining model output variance is quantified using Extended Fourier Amplitude Sensitivity Testing (Extended-FAST). For substances that react slowly with ozone (MTBE, IPMP, geosmin) the water characteristic R(ct)-value (ratio of ozone- to OH-radical concentration) is the most influential factor explaining 80% of the output variance. In the case of bezafibrate the R(ct)-value and the second order rate constant for the reaction with ozone each contribute about 30% to the output variance. For beta-cyclocitral and ciprofloxazin (fast reacting with ozone) the second order rate constant for the reaction with ozone and the hydraulic model structure become the dominating sources of uncertainty.

  12. Participation of oxidized sulfur center in intramolecular free radical processes in the model organic compounds of biological importance

    International Nuclear Information System (INIS)

    Pogocki, D.M.

    2004-01-01

    The pathogenesis of neurodegenerative diseases such as prion diseases (Creutzfeldt-Jacob disease) and Alzheimer's disease is strongly associated with the presence of β-amyloid peptide (βA) and prion protein (hPrP) in the brain tissue. Both macromolecules contain methionine (Met) residues. Their presence seems to be responsible for unique redox properties of βA and hPrP. These residues may undergo relatively easy autooxidation and/or metal-catalysed oxidation. The presented studies were focused on the potential function of Met residues as antioxidants or pro-oxidants and on their role in radical-mediated oxidation of peptides and proteins. The role of S-, O-, N- and C-centered radicals generated in various oligopeptides containing Met and relevant model compounds has been examined in detail with respect to formation of 2c-3e bonds, redox processes, fragmentation and their mutual interconversion. In order to achieve these goals several experimental radiation, photochemical, and molecular modelling methods were applied. The experimental and molecular modelling results show significant influence of functional neighbouring groups and conformational flexibility of a peptide backbone on the oxidative reduction pathway in oligopeptides containing single and multiple Met residues. The results presented here allow for better understanding of the known propensities of βA and hPrP to reduce transition metals and to form reactive oxygen species and free radicals. (author)

  13. Lipid oxidation promotes acrylamide formation in fat-rich model systems

    NARCIS (Netherlands)

    Capuano, E.; Oliviero, T.; Açar, Ö.; Gökmen, V.; Fogliano, V.

    2010-01-01

    Lipid oxidation is one of the major chemical reactions occurring during food processing or storage and may have a strong impact on the final quality of foods. A significant role of carbonyl compounds derived from lipid oxidation in acrylamide formation has been recently proposed. In this work, the

  14. Statistical model for grain boundary and grain volume oxidation kinetics in UO2 spent fuel

    International Nuclear Information System (INIS)

    Stout, R.B.; Shaw, H.F.; Einziger, R.E.

    1989-09-01

    This paper addresses statistical characteristics for the simplest case of grain boundary/grain volume oxidation kinetics of UO 2 to U 3 O 7 for a fragment of a spent fuel pellet. It also presents a limited discussion of future extensions to this simple case to represent the more complex cases of oxidation kinetics in spent fuels. 17 refs., 1 fig

  15. Oxidation Chemistry and Kinetics of Model Compounds in Supercritical Water: Glucose, Acetic Acid, and Methylene Chloride

    Science.gov (United States)

    1993-06-01

    its destruction I I Objectives , 27 3 via SCWO in heterogeneous mixtures such as a soil slurry or in co-oxidation studies. Characterization of the...94, 199. I Frisch, M.A. (1992) ’Supercritical water oxidation of acetic acid catalyzed by CeO2 /MnO2.* Masters Thesis, The University of Texas

  16. Influence of modelled soil biogenic NO emissions on related trace gases and the atmospheric oxidizing capacity

    NARCIS (Netherlands)

    Steinkamp, J.; Ganzeveld, L.N.; Wilcke, W.; Lawrence, M.G.

    2009-01-01

    The emission of nitric oxide (NO) by soils (SNOx) is an important source of oxides of nitrogen (NOx=NO+NO2) in the troposphere, with estimates ranging from 4 to 21 Tg of nitrogen per year. Previous studies have examined the influence of SNOx on ozone (O-3) chemistry. We employ the ECHAM5/MESSy

  17. The t J model for the oxide high-Tc superconductors

    Science.gov (United States)

    Ogata, Masao; Fukuyama, Hidetoshi

    2008-03-01

    A theoretical review is given on high temperature superconductivity in copper oxides (cuprates) by focusing on the hole doping cases based on the view that it is realized in carrier doped Mott insulators, as noted by Anderson in the initial stage. From the detailed knowledge of electronic states deduced from experiments that showed the undoped parent case is Mott insulators (charge transfer type insulators, to be precise) and that the hole doping is mainly on oxygen sites, the t-J model, as derived by Zhang and Rice, is shown to be a canonical model for hole doped cuprates and values of various parameters of the model have been assessed. Results of many different numerical methods so far obtained for this t-J model, especially the variational Monte Carlo method, have clearly indicated the stability of the \\rmd_{x^2-y^2} -wave superconductivity at absolute zero for the parameter region of actual experimental interest and the particular doping dependences of the condensation energy of superconductivity reflecting particular features of doped Mott insulators. For finite temperatures, on the other hand, the field theoretical slave-boson approximation based on the spin (spinons) and charge (holons) separations and the gauge fields as a glue combining them predicts qualitatively particular features of the existence of characteristic crossover temperatures of the spin singlet of the resonating valence bond (RVB) state, TRVB and the onset of Bose condensation of holons, TB, triggering coherent motion of electrons as convoluted particles of spinons and holons. The considerations based on the gauge field indicate that the onset temperature of superconductivity, Tc, is the lower one of these two, i.e. either TB (overdoped cases) or TRVB (underdoped cases), respectively. These characteristic features of the 'phase diagram' at finite temperatures are in overall agreement with various experimental observations, especially with the existence of spin-gap or pseudo-gap phases. In

  18. A point defect model for the general and pitting corrosion on iron-oxide-electrolyte interface deduced from current oscillations

    CERN Document Server

    Pagitsas, M; Sazou, D

    2003-01-01

    Analysis of the passive-active oscillatory region of the Fe-0.75 M H sub 2 SO sub 4 system, perturbed by adding small amounts of halide species, allow the distinction between pitting and general corrosion. Complex periodic and aperiodic current oscillations characterize pitting corrosion whereas monoperiodic oscillations of a relaxation type indicate general corrosion. A point defect model (PDM) is considered for the microscopic description of the growth and breakdown of the iron oxide film. The physicochemical processes leading to different types of corrosion can be clarified in terms of the PDM. Occupation of an anion vacancy by a halide ion results in the localized attack of the passive oxide and pitting corrosion. On the other hand, the formation of surface soluble iron complexes is related to the uniform dissolution of the passive oxide and general corrosion.

  19. Oxidative stress and proinflammatory cytokines contribute to demyelination and axonal damage in a cerebellar culture model of neuroinflammation.

    Science.gov (United States)

    di Penta, Alessandra; Moreno, Beatriz; Reix, Stephanie; Fernandez-Diez, Begoña; Villanueva, Maite; Errea, Oihana; Escala, Nagore; Vandenbroeck, Koen; Comella, Joan X; Villoslada, Pablo

    2013-01-01

    Demyelination and axonal damage are critical processes in the pathogenesis of multiple sclerosis (MS). Oxidative stress and pro-inflammatory cytokines elicited by inflammation mediates tissue damage. To monitor the demyelination and axonal injury associated with microglia activation we employed a model using cerebellar organotypic cultures stimulated with lipopolysaccharide (LPS). Microglia activated by LPS released pro-inflammatory cytokines (IL-1β, IL-6 and TNFα), and increased the expression of inducible nitric oxide synthase (iNOS) and production of reactive oxygen species (ROS). This activation was associated with demyelination and axonal damage in cerebellar cultures. Axonal damage, as revealed by the presence of non-phosphorylated neurofilaments, mitochondrial accumulation in axonal spheroids, and axonal transection, was associated with stronger iNOS expression and concomitant increases in ROS. Moreover, we analyzed the contribution of pro-inflammatory cytokines and oxidative stress in demyelination and axonal degeneration using the iNOS inhibitor ethyl pyruvate, a free-scavenger and xanthine oxidase inhibitor allopurinol, as well as via blockage of pro-inflammatory cytokines using a Fc-TNFR1 construct. We found that blocking microglia activation with ethyl pyruvate or allopurinol significantly decreased axonal damage, and to a lesser extent, demyelination. Blocking TNFα significantly decreased demyelination but did not prevented axonal damage. Moreover, the most common therapy for MS, interferon-beta, was used as an example of an immunomodulator compound that can be tested in this model. In vitro, interferon-beta treatment decreased oxidative stress (iNOS and ROS levels) and the release of pro-inflammatory cytokines after LPS stimulation, reducing axonal damage. The model of neuroinflammation using cerebellar culture stimulated with endotoxin mimicked myelin and axonal damage mediated by the combination of oxidative stress and pro-inflammatory cytokines

  20. Response functions of a superlattice with a basis: A model for oxide superconductors

    International Nuclear Information System (INIS)

    Griffin, A.

    1988-01-01

    The new high-T/sub c/ oxide superconductors appear to be superlattice structures with a basis composed of metallic sheets as well as metallic chains. Using a simple free-electron-gas model for the sheets and chains, we obtain the dielectric function ε(q,ω) of such a multilayer system within the random-phase approximation (RPA). We give results valid for arbitrary wave vector q appropriate to sheets and chains (as in the orthorhombic phase of Y-Ba-Cu-O) as well as for two different kinds of sheets (such as may be present in the Bi-Ca-Sr-Cu-O superconductors). The occurrence of acoustic plasmons is a general phenomenon in such superlattices, as shown by an alternative formulation based on the exact response functions for the individual sheets and chains, in which only the interchain (sheet) Coulomb interaction is treated in the RPA. These results generalize the long-wavelength expressions recently given in the literature. We also briefly discuss the analogous results for two arrays of mutually perpendicular chains, such as found in Hg chain compounds

  1. Helium behavior in oxide dispersion strengthened (ODS) steel: Insights from ab initio modeling

    Science.gov (United States)

    Sun, Dan; Li, Ruihuan; Ding, Jianhua; Huang, Shaosong; Zhang, Pengbo; Lu, Zheng; Zhao, Jijun

    2018-02-01

    Using first-principles calculations, we systemically investigate the energetics and stability behavior of helium (He) atoms and small Hen (n = 2-4) clusters inside oxide dispersion strengthened (ODS) steel, as well as the incorporation of large amount of He atoms inside Y2O3 crystal. From the energetic point of view, He atom inside Y2O3 cluster is most stable, followed by the interstitial sites at the α-Fe/Y2O3 interface, and the tetrahedral interstitial sites inside α-Fe region. We further consider Hen (n = 2-4) clusters at the tetrahedral interstitial site surrounded by four Y atoms, which is the most stable site in the ODS steel model. The incorporation energies of all these Hen clusters are lower than that of single He atom in α-Fe, while the binding energy between two He atoms is relatively small. With insertion of 15 He atoms into 80-atom unit cell of Y2O3 crystal, the incorporation energy of He atoms is still lower than that of He4 cluster in α-Fe crystal. These theoretical results suggest that He atoms tend to aggregate inside Y2O3 clusters or at the α-Fe/Y2O3 interface, which is beneficial to prevent the He embrittlement in ODS steels.

  2. Surface ligand dependent toxicity of zinc oxide nanoparticles in HepG2 cell model

    International Nuclear Information System (INIS)

    Bartczak, D; Baradez, M-O; Merson, S; Goenaga-Infante, H; Marshall, D

    2013-01-01

    Physicochemical properties of nanoparticles (NP) strongly affect their influence on cell behaviour, but can be significantly distorted by interactions with the proteins present in biological solutions. In this study we show how different surface functionalities of zinc oxide (ZnO) NP lead to changes in the size distribution and dissolution of the NP in serum containing cell culture media and how this impacts on NP toxicity. NPs capped with weakly bound large proteins undergo substantial transformations due to the exchange of the original surface ligands to the components of the cell culture media. Conversely, NP capped with a tight monolayer of small organic molecules or with covalently conjugated proteins show significantly higher stability. These differences in ligand exchange also affect the toxicity of the NP to the HepG2 liver cell model, with the NP capped with small organic molecules being more toxic than those capped with large proteins. This study highlights the importance of characterising NPs in biological media and the effect the media has during in-vitro analysis.

  3. Omega-3 prevents behavior response and brain oxidative damage in the ketamine model of schizophrenia.

    Science.gov (United States)

    Zugno, A I; Chipindo, H L; Volpato, A M; Budni, J; Steckert, A V; de Oliveira, M B; Heylmann, A S; da Rosa Silveira, F; Mastella, G A; Maravai, S G; Wessler, P G; Binatti, A R; Panizzutti, B; Schuck, P F; Quevedo, J; Gama, C S

    2014-02-14

    Supplementation with omega-3 has been identified as an adjunctive alternative for the treatment of psychiatric disorders, in order to minimize symptoms. Considering the lack of understanding concerning the pathophysiology of schizophrenia, the present study hypothesized that omega 3 prevents the onset of symptoms similar to schizophrenia in young Wistar rats submitted to ketamine treatment. Moreover, the role of oxidative stress in this model was assessed. Omega-3 (0.8g/kg) or vehicle was given by orogastric gavage once daily. Both treatments were performed during 21days, starting at the 30th day of life in young rats. After 14days of treatment with omega-3 or vehicle, a concomitant treatment with saline or ketamine (25mg/kg ip daily) was started and maintained until the last day of the experiment. We evaluated the pre-pulse inhibition of the startle reflex, activity of antioxidant systems and damage to proteins and lipids. Our results demonstrate that supplementation of omega-3 prevented: decreased inhibition of startle reflex, damage to lipids in the hippocampus and striatum and damage to proteins in the prefrontal cortex. Furthermore, these changes are associated with decreased GPx in brain tissues evaluated. Together, our results suggest the prophylactic role of omega-3 against the outcome of symptoms associated with schizophrenia. Copyright © 2014. Published by Elsevier Ltd.

  4. Modeling of adsorber/desorber/catalytic reactor system for ethylene oxide removal

    Directory of Open Access Journals (Sweden)

    ZELJKO B. GRBAVCIC

    2004-12-01

    Full Text Available The removal of ethylene oxide (EtO in a combined system adsorber/desorber/catalytic reactor has been investigated. The combined system was a modified draft tube spouted bed reactor loaded with Pt/Al2O3 catalyst. The annular region was divided into two sectons, the “hot” section contained about 7 % of catalyst and it behaved as a desorber and catalytic incinerator, while the “cold” section, with the rest of the catalyst, behaved as a sorber. The catalyst particles were circulated between the two sections by use of a draft tube riser. The Computational Fluid Dynamics (CFD program package FLUENT was used for simulations of the operation of the combined system. In addition, a one-dimensional numerical model for the operation of the packed bed reactor was compared with the corresponding FLUENT calculations. The results of the FLUENT simulations are in very good agreement with the experimental observations, as well as with the results of the one-dimensional numerical simulations.

  5. Surface ligand dependent toxicity of zinc oxide nanoparticles in HepG2 cell model

    Science.gov (United States)

    Bartczak, D.; Baradez, M.-O.; Merson, S.; Goenaga-Infante, H.; Marshall, D.

    2013-04-01

    Physicochemical properties of nanoparticles (NP) strongly affect their influence on cell behaviour, but can be significantly distorted by interactions with the proteins present in biological solutions. In this study we show how different surface functionalities of zinc oxide (ZnO) NP lead to changes in the size distribution and dissolution of the NP in serum containing cell culture media and how this impacts on NP toxicity. NPs