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Sample records for fe model part

  1. Model Fe-Al Steel with Exceptional Resistance to High Temperature Coarsening. Part II: Experimental Validation and Applications

    NASA Astrophysics Data System (ADS)

    Zhou, Tihe; Zhang, Peng; O'Malley, Ronald J.; Zurob, Hatem S.; Subramanian, Mani

    2015-01-01

    In order to achieve a fine uniform grain-size distribution using the process of thin slab casting and directing rolling (TSCDR), it is necessary to control the grain-size prior to the onset of thermomechanical processing. In the companion paper, Model Fe- Al Steel with Exceptional Resistance to High Temperature Coarsening. Part I: Coarsening Mechanism and Particle Pinning Effects, a new steel composition which uses a small volume fraction of austenite particles to pin the growth of delta-ferrite grains at high temperature was proposed and grain growth was studied in reheated samples. This paper will focus on the development of a simple laboratory-scale setup to simulate thin-slab casting of the newly developed steel and demonstrate the potential for grain size control under industrial conditions. Steel bars with different diameters are briefly dipped into the molten steel to create a shell of solidified material. These are then cooled down to room temperature at different cooling rates. During cooling, the austenite particles nucleate along the delta-ferrite grain boundaries and greatly retard grain growth. With decreasing temperature, more austenite particles precipitate, and grain growth can be completely arrested in the holding furnace. Additional applications of the model alloy are discussed including grain-size control in the heat affected zone in welds and grain-growth resistance at high temperature.

  2. Model Fe-Al Steel with Exceptional Resistance to High Temperature Coarsening. Part I: Coarsening Mechanism and Particle Pinning Effects

    NASA Astrophysics Data System (ADS)

    Zhou, Tihe; Zurob, Hatem S.; O'Malley, Ronald J.; Rehman, Kashif

    2015-01-01

    The mechanism by which austenite particles coarsen in a delta-ferrite matrix was investigated in a model Al-containing steel. Special emphasis was placed on the effect of volume fraction on the coarsening kinetics as well as the ability of the particles to pin the growth of delta-ferrite grains. The specimens were heated to temperatures in the range of 1123 K to 1583 K (850 °C to 1305 °C) in the austenite plus delta-ferrite two-phase region and held for times between 5 minutes and 288 hours, followed by water quenching. When the reheating temperature was higher than 1473 K (1200 °C), the coarsening of austenite particles was found to evolve as t 1/3, which is typical of volume diffusion-controlled behavior. For lower temperatures, the particle coarsening behavior followed t 1/4 kinetics which is consistent with a grain boundary diffusion-controlled process. The observations were interpreted in terms of the modified Lifshitz-Slyozov-Wanger theory by considering multi-component diffusion, particle volume fraction, and the fact that this two-phase material is a non-ideal solid solution. Three types of interaction between particle coarsening and grain growth were observed. Grain growth was completely pinned when the particle pinning force was much larger than the driving force for grain growth. When the particle pinning force was comparable to the driving force for grain growth, the delta-ferrite grains were observed to grow at a rate which is controlled by the kinetics of coarsening of the austenite particles. Finally, when the particle pinning force was smaller than the driving force for grain growth, significant grain growth occurred but its rate was lower than that expected in the absence of particle pinning. The results point to an effective approach for controlling grain growth at high temperatures.

  3. Structural models of FeSe(x).

    PubMed

    Kurmaev, E Z; McLeod, J A; Skorikov, N A; Finkelstein, L D; Moewes, A; Korotin, M A; Izyumov, Yu A; Xie, Y L; Wu, G; Chen, X H

    2009-10-28

    Two different structural models for non-stoichiometric FeSe(x) are examined and compared with soft x-ray spectroscopy findings for FeSe(x) (x = 0.85, 0.50). A structural model of tetragonal FeSe with excess interstitial Fe gives better agreement with experiment than a structural model of tetragonal FeSe with Se vacancies. This interstitial Fe increases the number of 3d states at the Fermi level. We find evidence that large non-stoichiometric ratios of Fe:Se, such as that of FeSe(0.50), yield clusters of pure Fe in the crystal structure.

  4. Structural models of FeSex

    NASA Astrophysics Data System (ADS)

    Kurmaev, E. Z.; Mc Leod, J. A.; Skorikov, N. A.; Finkelstein, L. D.; Moewes, A.; Korotin, M. A.; Izyumov, Yu A.; Xie, Y. L.; Wu, G.; Chen, X. H.

    2009-10-01

    Two different structural models for non-stoichiometric FeSex are examined and compared with soft x-ray spectroscopy findings for FeSex (x = 0.85, 0.50). A structural model of tetragonal FeSe with excess interstitial Fe gives better agreement with experiment than a structural model of tetragonal FeSe with Se vacancies. This interstitial Fe increases the number of 3d states at the Fermi level. We find evidence that large non-stoichiometric ratios of Fe:Se, such as that of FeSe0.50, yield clusters of pure Fe in the crystal structure.

  5. Aluminum Deoxidation Equilibria in Liquid Iron: Part III—Experiments and Thermodynamic Modeling of the Fe-Mn-Al-O System

    NASA Astrophysics Data System (ADS)

    Paek, Min-Kyu; Do, Kyung-Hyo; Kang, Youn-Bae; Jung, In-Ho; Pak, Jong-Jin

    2016-10-01

    Deoxidation equilibria in high-Mn- and high-Al-alloyed liquid steels were studied over the entire Fe-Mn-Al composition range by both experiments and thermodynamic modeling. Effect of Mn on the Al deoxidation equilibria in liquid iron was measured by the different experimental techniques depending on the Al content. In order to confirm the reproducibility of the experimental results, the deoxidation experiments were carried out reversibly from high oxygen state by addition of Al as a deoxidizer, and from low oxygen state by addition of Fe2O3 or MnO as an oxygen source. For the Al-rich side, CaO flux was added on top of liquid iron in order to remove suspended Al2O3 inclusions in the melt. Based on the present experimental result and available critically evaluated literature data, the Al deoxidation equilibria in Fe-Mn-Al-O liquid alloy were thermodynamically modeled. The Modified Quasichemical Model was used in order to take into account a strong short-range ordering of atoms in molten state. Deoxidation equilibria and inclusion stability diagram for entire Fe-Mn-Al melt were successfully reproduced by the present model.

  6. Numerical Simulation of Three-Dimensional Dendritic Growth of Alloy: Part II—Model Application to Fe-0.82WtPctC Alloy

    NASA Astrophysics Data System (ADS)

    Wang, Weiling; Luo, Sen; Zhu, Miaoyong

    2016-03-01

    In the second part (Part II) of the present simulation work, the three-dimensional (3D) dendritic growth of Fe-0.82wtpctC alloy is investigated with the 3D CA-FVM cellular automaton-finite volume method model developed in Part I. The influences of the melt undercooling, the interfacial anisotropy, and the forced flow on the equiaxed dendritic growth, especially the formation of secondary arms, are discussed. The comparisons of equiaxed dendritic growth in 3D and two-dimensional (2D) are also carried out. Finally, the columnar dendritic growth under different cooling conditions is investigated including the morphology and the secondary dendrite arm spacing (SDAS). The results show that the high undercooling can promote the formation of secondary arms as the anisotropy parameter is 0.04. With the increase of the anisotropy parameter, the secondary arms first reduce and then well develop again; meanwhile the tertiary arms are gradually developed. However, the secondary arms vanish at the undercooling of 5 K as the anisotropy parameter increases to 0.04. With the introduction of the forced flow with the inlet velocity of 0.001 m/s along the x axis, the secondary arms at the left (upstream) arm become more developed. However, they become slightly less developed with the forced flow intensifying. Secondary arms at the left side (upstream) of the perpendicular arms and in the y-z symmetrical plane become more and more developed as the inlet velocity increases. The competition of the secondary arms at the right side (downstream) of the perpendicular arms and at the right (downstream) arm becomes significant as the undercooling increases from 10 to 15 K. The solute-enriched envelope in 2D is much thicker than in the 3D case, so that the dendritic growth in 2D is influenced more by the melt flow and the undercooling; moreover, the secondary arms in 2D are hard to form even at the undercooling of 15 K and with the forced convection in the present article. Meanwhile, the

  7. [FeFe]-hydrogenase models assembled into vesicular structures.

    PubMed

    Menzel, Kristin; Apfel, Ulf-Peter; Wolter, Nonio; Rüger, Ronny; Alpermann, Theodor; Steiniger, Frank; Gabel, Detlef; Förster, Stephan; Weigand, Wolfgang; Fahr, Alfred

    2014-03-01

    Compartmentalization is a major prerequisite for the origin of life on earth according to Wächtershäuser "Iron-Sulfur-World". The hypothesis is mainly based on an autocatalytic inorganic energy reproducing redox system consisting of iron and sulfur as requirement for the subsequent synthesis of complex organic structures. Here, we modified [FeFe]-hydrogenase models by means of covalent coupling to either oleic acid or the amphiphilic block copolymer polybutadiene-polyethyleneoxide (PB-PEO) and incorporated those into the membranes of vesicles composed of phospholipids (liposomes) or the unmodified amphiphilic polymer (polymersomes). We employed a [2Fe-2S] cluster as a hydrogenase model, since these structures are known to be suitable catalysts for the generation of H2 in the presence of weak acids. Successful incorporation was confirmed by spectrophotometric iron quantification and the vesicles formed were characterized by size determination (photon correlation spectroscopy (PCS)), and zeta potential as well as by cryo-transmission electron microscopy (Cryo-TEM). The modified models could be incorporated into liposomes or polymersomes up to molar proportions of 3.15% and 28%, respectively. Due to the immobilization in vesicular bilayers the [FeFe]-hydrogenase models can even exhibit catalytic action under the particular conditions of the intravesicular microenvironment. Our results suggest that the vesicular systems described may be applied as a nanoreactor for the reduction of encapsulated substances by generating hydrogen and thus as a minimal cell model.

  8. A thermodynamic model of Fe Cr spinels

    NASA Astrophysics Data System (ADS)

    Kurepin, Viktor A.

    2005-07-01

    A new thermodynamic model for multi-component spinel solid solutions has been developed which takes into account thermodynamic consequences of cation mixing in spinel sublattices. It has been applied to the evaluation of thermodynamic functions of cation mixing and thermodynamic properties of Fe3O4 FeCr2O4 spinels using intracrystalline cation distribution in magnetite, lattice parameters and activity-composition relations of magnetite chromite solid solutions. According to the model, cation distribution in binary spinels, (Fe1-x2+ Fex3+)[Fex2+Fe2-2y-x3+Cr2y]O4, and their thermodynamic properties depend strongly on Fe2+ Cr3+ cation mixing. Mixing of Fe2+ Fe3+ and Fe3+ Cr3+ can be accepted as ideal. If Fe2+, Fe3+ and Cr are denoted as 1, 3 and 4 respectively, the equation of cation distribution is -RT ln(x2/((1-x)(2-2y-x)))= ΔG13* + (1-2x)W13+y(W14-W13-W34) where ΔG13* is the difference between the Gibbs energy of inverse and normal magnetite, Wij is a Margules parameter of cation mixing and ΔG13*, J/mol =-23,000+13.4 T, W14=36 kJ/mol, W13=W34=0. The positive nonconfigurational Gibbs energy of mixing is the main reason for changing activity composition relations with temperature. According to the model, the solvus in Fe3O4 FeCr2O4 spinel has a critical temperature close to 500°C, which is consistent with mineralogical data.

  9. Models (Part 1).

    ERIC Educational Resources Information Center

    Callison, Daniel

    2002-01-01

    Defines models and describes information search models that can be helpful to instructional media specialists in meeting users' abilities and information needs. Explains pathfinders and Kuhlthau's information search process, including the pre-writing information search process. (LRW)

  10. Models, Part V: Composition Models.

    ERIC Educational Resources Information Center

    Callison, Daniel

    2003-01-01

    Describes four models: The Authoring Cycle, a whole language approach that reflects the inquiry process; I-Search, an approach to research that uses the power of student interests; Cultural Celebration, using local heritage topics; and Science Lab Report, for the composition of a lab report. (LRW)

  11. Biomimetic peptide-based models of [FeFe]-hydrogenases: utilization of phosphine-containing peptides

    SciTech Connect

    Roy, Souvik; Nguyen, Thuy-Ai D.; Gan, Lu; Jones, Anne K.

    2015-01-01

    Peptide based models for [FeFe]-hydrogenase were synthesized utilizing unnatural phosphine-amino acids and their electrocatalytic properties were investigated in mixed aqueous-organic solvents.

  12. Iron(III) solubility and speciation in aqueous solutions. experimental study and modelling: part 1. hematite solubility from 60 to 300°C in NaOH-NaCl solutions and thermodynamic properties of Fe(OH) 4 -(aq)

    NASA Astrophysics Data System (ADS)

    Diakonov, Igor I.; Schott, Jacques; Martin, Francois; Harrichourry, Jean-Claude; Escalier, Jocelyne

    1999-08-01

    The solubility of natural and synthetic hematite (α-Fe 2O 3) was measured in NaOH-NaCl solutions (0.007 ≤ m(NaOH) ≤ 2.0) between 60 and 300°C at saturated water vapour pressure and under excess oxygen. Solubility constants determined in the present study and by Yishan et al. (1986) at 300°C were combined with the thermodynamic properties of hematite (Hemingway, 1990) and water (SUPCRT92, Johnson et al., 1992) to generate within the framework of the revised Helgeson-Kirkham-Flowers (HKF) model the standard partial molal thermodynamic properties at 25°C and 1 bar, and the revised HKF equations of state parameters of Fe(OH) 4 -. The extrapolated value for the Gibbs energy of formation for Fe(OH) 4 - at 25°C is -201.97 kcal/mol. Thermodynamic calculations show that Fe(OH) 4 - exhibits a chemical behaviour different from that of Ga(OH) 4 - and Al(OH) 4 -.

  13. 57Fe Mössbauer spectroscopy and magnetization of cation deficient Fe2TiO4 and FeCr2O4. Part II: Magnetization data

    NASA Astrophysics Data System (ADS)

    Schmidbauer, E.

    1987-12-01

    Magnetic properties are reported for synthetic cation deficient Fe2TiO4 and FeCr2O4 particles (<1 μm). Cation deficiency, achieved by oxidation, is characterized by the oxidation parameter z which represents the fraction of Fe2+ ions converted to Fe3+ in the spinel lattice (0≤ z≤1). Fe2TiO4 ( z=0.85) has a Curie temperature T c that can only approximately be given with a value in the range 400 700 K and it has a magnetic moment per formula unit M≈0.50 μB (μB=Bohr's magneton) at 4.2 K, for FeCr2O4 it is T c≥520 K and M (4.2 K) ≈0.16 μB. Magnetic hysteresis parameters at various temperatures show in part characteristic features due to relaxation phenomena. In the Ti-spinel, the latter are caused by a superposition of superparamagnetism and spin relaxation and in the Cr-spinel by superparamagnetism, in agreement with Mössbauer data (part I of this paper). The cation and vacancy distribution and magnetic coupling are discussed in both compositions with respect to magnetic moment data considering magnetic dilution by incorporated vacancies, and in the Ti-spinel also by non magnetic Ti4+.

  14. Reinvestigation of the Fe-rich part of the pseudo-binary system SrO-Fe{sub 2}O{sub 3}

    SciTech Connect

    Langhof, N.; Seifert, D.; Goebbels, M.; Toepfer, J.

    2009-09-15

    The phase relations in the Fe-rich part of the pseudo-binary system SrO-Fe{sub 2}O{sub 3} (>33 mol% Fe{sub 2}O{sub 3}) were reinvestigated between 800 and 1500 deg. C in air. A combination of microscopy, electron probe micro-analysis, powder X-ray diffraction and thermal analysis was used to determine phase relations, crystal structure parameters and phase transition temperatures. M-type hexagonal ferrite SrFe{sub 12}O{sub 19} (85.71 mol% Fe{sub 2}O{sub 3}) is stable up to 1410 deg. C. No indication of a significant phase width was found; Sr{sub 4}Fe{sub 6}O{sub 13+}-{sub {delta}} appears as a second phase in compositions with <85.71+-0.2 mol% Fe{sub 2}O{sub 3}. Sr{sub 4}Fe{sub 6}O{sub 13+}-{sub {delta}} itself is stable between 800 and 1250 deg. C. Two other hexagonal ferrites were found to exist at high temperatures only: W-type SrFe{sup 2+}{sub 2}Fe{sup 3+}{sub 16}O{sub 27} is stable between 1350 and 1440 deg. C and X-type ferrite Sr{sub 2}Fe{sup 2+}{sub 2}Fe{sup 3+}{sub 28}O{sub 46} between 1350 and 1420 deg. C, respectively, which is shown here for the first time. These findings in combination with previously published data were used to derive a corrected phase diagram of the Fe-rich part of the pseudo-binary system SrO-Fe{sub 2}O{sub 3}. - Abstract: Part of the SrO-Fe{sub 2}O{sub 3} phase diagram in air

  15. Modeling the Reaction of Fe Atoms with CCl4

    SciTech Connect

    Camaioni, Donald M.; Ginovska, Bojana; Dupuis, Michel

    2009-01-05

    The reaction of zero-valent iron with carbon tetrachloride (CCl4) in gas phase was studied using density functional theory. Temperature programmed desorption experiments over a range of Fe and CCl4 coverages on a FeO(111) surface, demonstrate a rich surface chemistry with several reaction products (C2Cl4, C2Cl6, OCCl2, CO, FeCl2, FeCl3) observed. The reactivity of Fe and CCl4 was studied under three stoichiometries, one Fe with one CCl4, one Fe with two CCl4 molecules and two Fe with one CCl4, modeling the environment of the experimental work. The electronic structure calculations give insight into the reactions leading to the experimentally observed products and suggest that novel Fe-C-Cl containing species are important intermediates in these reactions. The intermediate complexes are formed in highly exothermic reactions, in agreement with the experimentally observed reactivity with the surface at low temperature (30 K). This initial survey of the reactivity of Fe with CCl4 identifies some potential reaction pathways that are important in the effort to use Fe nano-particles to differentiate harmful pathways that lead to the formation of contaminants like chloroform (CHCl3) from harmless pathways that lead to products such as formate (HCO2-) or carbon oxides in water and soil. The Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.

  16. Potential Effects of Speciation on Equilibrium Fe3+/Fe2+ Isotopic Fractionation, based on Ab Initio Models of Aqueous Fe-Cl and Fe-S Complexes

    NASA Astrophysics Data System (ADS)

    Hill, P. S.; Schauble, E. A.

    2009-12-01

    In previous studies we have examined the combined effects of nonredox attributes (such as bond partner and coordination number) on the overall Fe isotopic fractionation between ferric and ferrous species under different solution chemistries. In aqueous solutions of ferric and ferrous chlorides at different chlorinities, we found that changes in the speciation of the prevalent iron complexes could affect the redox isotopic fractionation by ~0.3‰ per M [Cl-]. These changes are the result of changes in the relative abundances of different complexes as solution chemistry varies. In the current study, we take a theoretical look at the relative effects of individual molecular attributes on differences in the overall Fe fractionation factor β (i.e., reduced partition function ratios, reported here as 1000 ln β), using ab initio models of ferric chloride, ferrous chloride, and ferrous sulfide complexes. Since 56Fe/54Fe isotope fractionation in the geological record is often taken as an indicator of environmental redox conditions, it is important to understand the influence of both redox and nonredox factors (e.g., ligands present in the environment) on the net observable isotopic signal. We examined the effect of differences in bond length, charge, oxidation state, coordination number, asymmetric stretching mode vibrational frequencies, and bond partner (i.e., effects of differences in the spectrochemical scale), all of which are related to differences in bond energy. We computed 4 sets of ab initio models, (combining Unrestricted Hartree Fock and Density Functional Theory methods with the 6-31G(d), 6-311G(d) and ATZ basis sets) for the series FeIII(H2O)63+ to FeIIICl63-, FeII(H2O)62+ to FeIICl4(H2O)42-, and FeII(H2O)62+ to FeII(SH2)62+, as well as some individual variations. Some of our observations follow: For the octahedral Fe-Cl complexes, a change from the ferric to the ferrous species (e.g., FeIIICl(H2O)52+ vs. FeIICl(H2O)5+) results in a 2.2 to 4.7‰ reduction

  17. Validation of Finite Element Model used to Analyze Sheet Metal Punching Process in Automotive Part Manufacturing

    NASA Astrophysics Data System (ADS)

    Chantarapanich, N.; Siripanya, A.; Sucharitpwatskul, S.; Wanchat, S.

    2017-05-01

    Punching process is an operation that a scrap is separated from a metal sheet by a punch. Improper setting of punching conditions may lead to excessive of material deformation around edge region (burr), which may weakening the strength of produced part. Analysis of punching mechanics would be beneficial reducing defective part. One of effective analysing tool for this application is Finite Element (FE) method. The aim of this study is to develop reliable FE model for analysis of punching process. The FE model was developed based on 2D. FE result was validated with experimental testing result by comparing burr height. It was found that FE result is -1.79% difference compared to experimental result. Good agreement between FE and experimental result was obtained.

  18. Asmparts: assembly of biological model parts.

    PubMed

    Rodrigo, Guillermo; Carrera, Javier; Jaramillo, Alfonso

    2007-12-01

    We propose a new computational tool to produce models of biological systems by assembling models from biological parts. Our software not only takes advantage of modularity, but it also enforces standardisation in part characterisation by considering a model of each part. We have used model parts in SBML to design transcriptional networks. Our software is open source, it works in linux and windows platforms, and it could be used to automatically produce models in a server. Our tool not only facilitates model design, but it will also help to promote the establishment of a registry of model parts.

  19. Solution-phase photochemistry of a [FeFe]hydrogenase model compound: Evidence of photoinduced isomerisation

    NASA Astrophysics Data System (ADS)

    Kania, Rafal; Frederix, Pim W. J. M.; Wright, Joseph A.; Ulijn, Rein V.; Pickett, Christopher J.; Hunt, Neil T.

    2012-01-01

    The solution-phase photochemistry of the [FeFe] hydrogenase subsite model (μ-S(CH2)3S)Fe2(CO)4(PMe3)2 has been studied using ultrafast time-resolved infrared spectroscopy supported by density functional theory calculations. In three different solvents, n-heptane, methanol, and acetonitrile, relaxation of the tricarbonyl intermediate formed by UV photolysis of a carbonyl ligand leads to geminate recombination with a bias towards a thermodynamically less stable isomeric form, suggesting that facile interconversion of the ligand groups at the Fe center is possible in the unsaturated species. In a polar or hydrogen bonding solvent, this process competes with solvent substitution leading to the formation of stable solvent adduct species. The data provide further insight into the effect of incorporating non-carbonyl ligands on the dynamics and photochemistry of hydrogenase-derived biomimetic compounds.

  20. Solution-phase photochemistry of a [FeFe]hydrogenase model compound: evidence of photoinduced isomerisation.

    PubMed

    Kania, Rafal; Frederix, Pim W J M; Wright, Joseph A; Ulijn, Rein V; Pickett, Christopher J; Hunt, Neil T

    2012-01-28

    The solution-phase photochemistry of the [FeFe] hydrogenase subsite model (μ-S(CH(2))(3)S)Fe(2)(CO)(4)(PMe(3))(2) has been studied using ultrafast time-resolved infrared spectroscopy supported by density functional theory calculations. In three different solvents, n-heptane, methanol, and acetonitrile, relaxation of the tricarbonyl intermediate formed by UV photolysis of a carbonyl ligand leads to geminate recombination with a bias towards a thermodynamically less stable isomeric form, suggesting that facile interconversion of the ligand groups at the Fe center is possible in the unsaturated species. In a polar or hydrogen bonding solvent, this process competes with solvent substitution leading to the formation of stable solvent adduct species. The data provide further insight into the effect of incorporating non-carbonyl ligands on the dynamics and photochemistry of hydrogenase-derived biomimetic compounds. © 2012 American Institute of Physics

  1. Solution-phase photochemistry of a [FeFe]hydrogenase model compound: Evidence of photoinduced isomerisation

    SciTech Connect

    Kania, Rafal; Hunt, Neil T.; Frederix, Pim W. J. M.; Wright, Joseph A.; Pickett, Christopher J.; Ulijn, Rein V.

    2012-01-28

    The solution-phase photochemistry of the [FeFe] hydrogenase subsite model ({mu}-S(CH{sub 2}){sub 3}S)Fe{sub 2}(CO){sub 4}(PMe{sub 3}){sub 2} has been studied using ultrafast time-resolved infrared spectroscopy supported by density functional theory calculations. In three different solvents, n-heptane, methanol, and acetonitrile, relaxation of the tricarbonyl intermediate formed by UV photolysis of a carbonyl ligand leads to geminate recombination with a bias towards a thermodynamically less stable isomeric form, suggesting that facile interconversion of the ligand groups at the Fe center is possible in the unsaturated species. In a polar or hydrogen bonding solvent, this process competes with solvent substitution leading to the formation of stable solvent adduct species. The data provide further insight into the effect of incorporating non-carbonyl ligands on the dynamics and photochemistry of hydrogenase-derived biomimetic compounds.

  2. Friction Reduction Through Ultrasonic Vibration: Part 1: Modelling Intermittent Contact.

    PubMed

    Vezzoli, Eric; Virdih, Zlatko; Giamundo, Vincenzo; Lemaire-Semail, Betty; Giraud, Frederic; Rodic, Tomaz; Peric, Djordje; Adams, Michael

    2017-02-17

    Ultrasonic vibration is employed to modify the friction of a finger pad in way that induces haptic sensations. A combination of intermittent contact and squeeze film levitation has been previously proposed as the most probable mechanism. In this paper, in order to understand the underlying principles that govern friction modulation by intermittent contact, numerical models based on finite element (FE) analysis and also a spring-Coulombic slider are developed. The physical input parameters for the FE model are optimised by measuring the contact phase shift between a finger pad and a vibrating plate. The spring-slider model assists in the interpretation of the FE model and leads to the identification of a dimensionless group that allows the calculated coefficient of friction to be approximately superimposed onto an exponential function of the dimensionless group. Thus, it is possible to rationalise the computed relative reduction in friction being (i) dependent on the vibrational amplitude, frequency, and the intrinsic coefficient of friction of the device, and the reciprocal of the exploration velocity, and (ii) independent of the applied normal force, and the shear and extensional elastic moduli of the finger skin provided that intermittent contact is sufficiently well developed. Experimental validation of the modelling using real and artificial fingertips will be reported in part 2 of this work, which supports the current modelling.

  3. Comparison of Fe XVIII and Fe XIX Line Emissions with Spectral Models

    NASA Astrophysics Data System (ADS)

    Desai, P.; Brickhouse, N. S.; Drake, J. J.; Edgar, R. J.; Hoogerwerf, R.; Kashyap, V.; Wargelin, B. J.; Smith, R. K.; Huenemoerder, D. P.; Liedahl, D. A.

    2005-06-01

    We discuss here the observations of Fe XVIII and XIX emission lines and compare the X-ray, EUV and FUV lines with the spectral codes widely used today (e.g. FAC and APEC). We assess the relative accuracy of these spectral models and try to identify the critical atomic data and processes. Capella with a narrow enhancement in its emission measure distribution at 6 MK provides a unique opportunity to test the Fe XVIII and Fe XIX model emissivities which peak from 6 to 8 MK. We use the summed spectra from Chandra HETG/ACIS-S and LETG/HRC-S, as well as contemporaneous EUVE and FUSE observations, to measure line ratios for comparison with predictions.

  4. Fe-N2/CO complexes that model a possible role for the interstitial C atom of FeMo-cofactor (FeMoco).

    PubMed

    Rittle, Jonathan; Peters, Jonas C

    2013-10-01

    We report here a series of four- and five-coordinate Fe model complexes that feature an axial tri(silyl)methyl ligand positioned trans to a substrate-binding site. This arrangement is used to crudely model a single-belt Fe site of the FeMo-cofactor that might bind N2 at a position trans to the interstitial C atom. Reduction of a trigonal pyramidal Fe(I) complex leads to uptake of N2 and subsequent functionalization furnishes an open-shell Fe-diazenido complex. A related series of five-coordinate Fe-CO complexes stable across three redox states is also described. Spectroscopic, crystallographic, and Density Functional Theory (DFT) studies of these complexes suggest that a decrease in the covalency of the Fe-C(alkyl) interaction occurs upon reduction and substrate binding. This leads to unusually long Fe-C(alkyl) bond distances that reflect an ionic Fe-C bond. The data presented are contextualized in support of a hypothesis wherein modulation of a belt Fe-C interaction in the FeMo-cofactor facilitates substrate binding and reduction.

  5. Atomic resolution modeling of the ferredoxin:[FeFe] hydrogenase complex from Chlamydomonas reinhardtii.

    PubMed

    Chang, Christopher H; King, Paul W; Ghirardi, Maria L; Kim, Kwiseon

    2007-11-01

    The [FeFe] hydrogenases HydA1 and HydA2 in the green alga Chlamydomonas reinhardtii catalyze the final reaction in a remarkable metabolic pathway allowing this photosynthetic organism to produce H(2) from water in the chloroplast. A [2Fe-2S] ferredoxin is a critical branch point in electron flow from Photosystem I toward a variety of metabolic fates, including proton reduction by hydrogenases. To better understand the binding determinants involved in ferredoxin:hydrogenase interactions, we have modeled Chlamydomonas PetF1 and HydA2 based on amino-acid sequence homology, and produced two promising electron-transfer model complexes by computational docking. To characterize these models, quantitative free energy calculations at atomic resolution were carried out, and detailed analysis of the interprotein interactions undertaken. The protein complex model we propose for ferredoxin:HydA2 interaction is energetically favored over the alternative candidate by 20 kcal/mol. This proposed model of the electron-transfer complex between PetF1 and HydA2 permits a more detailed view of the molecular events leading up to H(2) evolution, and suggests potential mutagenic strategies to modulate electron flow to HydA2.

  6. Atomic Resolution Modeling of the Ferredoxin:[FeFe] Hydrogenase Complex from Chlamydomonas reinhardtii

    PubMed Central

    Chang, Christopher H.; King, Paul W.; Ghirardi, Maria L.; Kim, Kwiseon

    2007-01-01

    The [FeFe] hydrogenases HydA1 and HydA2 in the green alga Chlamydomonas reinhardtii catalyze the final reaction in a remarkable metabolic pathway allowing this photosynthetic organism to produce H2 from water in the chloroplast. A [2Fe-2S] ferredoxin is a critical branch point in electron flow from Photosystem I toward a variety of metabolic fates, including proton reduction by hydrogenases. To better understand the binding determinants involved in ferredoxin:hydrogenase interactions, we have modeled Chlamydomonas PetF1 and HydA2 based on amino-acid sequence homology, and produced two promising electron-transfer model complexes by computational docking. To characterize these models, quantitative free energy calculations at atomic resolution were carried out, and detailed analysis of the interprotein interactions undertaken. The protein complex model we propose for ferredoxin:HydA2 interaction is energetically favored over the alternative candidate by 20 kcal/mol. This proposed model of the electron-transfer complex between PetF1 and HydA2 permits a more detailed view of the molecular events leading up to H2 evolution, and suggests potential mutagenic strategies to modulate electron flow to HydA2. PMID:17660315

  7. Atomic Resolution Modeling of the Ferredoxin:[FeFe] Hydrogenase Complex from Chlamydomonas reinhardtii

    SciTech Connect

    Chang, C. H.; King, P. W.; Ghirardi, M. L.; Kim, K.

    2007-11-01

    The [FeFe] hydrogenases HydA1 and HydA2 in the green alga Chlamydomonas reinhardtii catalyze the final reaction in a remarkable metabolic pathway allowing this photosynthetic organism to produce H2 from water in the chloroplast. A [2Fe-2S] ferredoxin is a critical branch point in electron flow from Photosystem I toward a variety of metabolic fates, including proton reduction by hydrogenases. To better understand the binding determinants involved in ferredoxin:hydrogenase interactions, we have modeled Chlamydomonas PetF1 and HydA2 based on amino-acid sequence homology, and produced two promising electron-transfer model complexes by computational docking. To characterize these models, quantitative free energy calculations at atomic resolution were carried out, and detailed analysis of the interprotein interactions undertaken. The protein complex model we propose for ferredoxin:HydA2 interaction is energetically favored over the alternative candidate by 20kcal/mol. This proposed model of the electron-transfer complex between PetF1 and HydA2 permits a more detailed view of the molecular events leading up to H2 evolution, and suggests potential mutagenic strategies to modulate electron flow to HydA2.

  8. Elastic and Piezoelectric Properties of Boron Nitride Nanotube Composites. Part II; Finite Element Model

    NASA Technical Reports Server (NTRS)

    Kim, H. Alicia; Hardie, Robert; Yamakov, Vesselin; Park, Cheol

    2015-01-01

    This paper is the second part of a two-part series where the first part presents a molecular dynamics model of a single Boron Nitride Nanotube (BNNT) and this paper scales up to multiple BNNTs in a polymer matrix. This paper presents finite element (FE) models to investigate the effective elastic and piezoelectric properties of (BNNT) nanocomposites. The nanocomposites studied in this paper are thin films of polymer matrix with aligned co-planar BNNTs. The FE modelling approach provides a computationally efficient way to gain an understanding of the material properties. We examine several FE models to identify the most suitable models and investigate the effective properties with respect to the BNNT volume fraction and the number of nanotube walls. The FE models are constructed to represent aligned and randomly distributed BNNTs in a matrix of resin using 2D and 3D hollow and 3D filled cylinders. The homogenisation approach is employed to determine the overall elastic and piezoelectric constants for a range of volume fractions. These models are compared with an analytical model based on Mori-Tanaka formulation suitable for finite length cylindrical inclusions. The model applies to primarily single-wall BNNTs but is also extended to multi-wall BNNTs, for which preliminary results will be presented. Results from the Part 1 of this series can help to establish a constitutive relationship for input into the finite element model to enable the modeling of multiple BNNTs in a polymer matrix.

  9. Biomimetic peptide-based models of [FeFe]-hydrogenases: utilization of phosphine-containing peptides.

    PubMed

    Roy, Souvik; Nguyen, Thuy-Ai D; Gan, Lu; Jones, Anne K

    2015-09-07

    Two synthetic strategies for incorporating diiron analogues of [FeFe]-hydrogenases into short peptides via phosphine functional groups are described. First, utilizing the amine side chain of lysine as an anchor, phosphine carboxylic acids can be coupled via amide formation to resin-bound peptides. Second, artificial, phosphine-containing amino acids can be directly incorporated into peptides via solution phase peptide synthesis. The second approach is demonstrated using three amino acids each with a different phosphine substituent (diphenyl, diisopropyl, and diethyl phosphine). In total, five distinct monophosphine-substituted, diiron model complexes were prepared by reaction of the phosphine-peptides with diiron hexacarbonyl precursors, either (μ-pdt)Fe2(CO)6 or (μ-bdt)Fe2(CO)6 (pdt = propane-1,3-dithiolate, bdt = benzene-1,2-dithiolate). Formation of the complexes was confirmed by UV/Vis, FTIR and (31)P NMR spectroscopy. Electrocatalysis by these complexes is reported in the presence of acetic acid in mixed aqueous-organic solutions. Addition of water results in enhancement of the catalytic rates.

  10. Femtosecond to microsecond photochemistry of a [FeFe]hydrogenase enzyme model compound.

    PubMed

    Kaziannis, Spyridon; Santabarbara, Stefano; Wright, Joseph A; Greetham, Gregory M; Towrie, Michael; Parker, Anthony W; Pickett, Christopher J; Hunt, Neil T

    2010-11-25

    The photochemistry and dynamics of a model compound of the active site of the [FeFe]hydrogenase enzyme system have been studied on a wide range of time scales using a unique combination of femtosecond time-resolved infrared spectroscopy, nanosecond time-resolved infrared spectroscopy, and steady-state UV-FTIR methods. Using three different solvents, heptane, acetonitrile, and cyanoheptane, we have observed the rapid formation of solvent adduct species from the first solvation shell of the solute following photolysis of a carbonyl ligand and global fitting techniques have been employed to provide new insights into the ultrafast dynamics of this process. In addition, the use of solvent mixtures has enabled the observation of competitive ligand substitution processes at the newly created coordination site on time scales of a few nanoseconds, shedding new light on the chemical behavior of these enzyme models.

  11. Hexaferrites and phase relations in the iron-rich part of the system Sr-La-Co-Fe-O

    SciTech Connect

    Langhof, N.; Goebbels, M.

    2009-10-15

    The iron rich part of the system was examined in the temperature range of 1200-1380 deg. C in air, with focus on the solid solutions of M-type hexaferrites. Samples of suitable compositions were studied by electronprobe microanalysis (EPMA). Substituted Sr-hexaferrites in the system Sr-La-Co-Fe-O do not follow the 1:1 substitution mechanism of La/Co in M-type ferrites. Due to the presence and limited Co{sup 2+}-incorporation Fe{sup 3+}-ions are reduced to Fe{sup 2+} within the crystal lattice to obtain charge balance. In all examined M-type ferrites divalent iron is formed, even at 1200 deg. C. The substitution principle Sr{sup 2+}+Fe{sup 3+}reversibleLa{sup 3+}+(Fe{sup 2+}, Co{sup 2+}) yields to the general substitution formula for the M-type hexaferrite Sr{sup 2+}{sub 1-x}La{sup 3+}{sub x}Fe{sup 2+}{sub x-y}Co{sup 2+}{sub y}Fe{sup 3+}{sub 12-x}O{sup 19} (0<=x<=1 and 0<=y<=x). In addition Sr/La-perovskite{sub SS} ({sub SS}=solid solution), Co/Fe-spinel{sub SS}, hematite and magnetite are formed. Sr-hexaferrite exhibits at 1200 deg. C a limited solid solution with small amounts of Fe{sup 2+} (SrFe{sub 12}O{sub 19}reversibleSr{sub 0.3}La{sub 0.7}Co{sub 0.5}Fe{sup 2+}{sub 0.2}Fe{sub 11.3}O{sub 19}). At 1300 and 1380 deg. C a continuous solid solution series of the M-type hexaferrite is stable. SrFe{sub 12}O{sub 19} and LaCo{sub 0.4}Fe{sup 2+}{sub 0.6}Fe{sub 11}O{sub 19} are the end members at 1300 deg. C. The maximum Fe{sup 2+}O content is about 13 mol% in the M-type ferrite at 1380 deg. C (LaCo{sub 0.1}Fe{sup 2+}{sub 0.9}Fe{sub 11}O{sub 19}). - Graphical abstract: M-type hexaferrite solid solution series Sr{sub 1-x}La{sub x}Fe{sup 2+}{sub x-y}Co{sup 2+}{sub y}Fe{sup 3+}{sub 12-x}O{sup 19} (0<=x<=1 and 0<=y<=0.40) at 1300 deg. C; M-type contains significant amounts of FeO even at 1200 deg. C; blue=data from electronprobe microanalyses; SF{sub 6}=SrFe{sup 3+}{sub 12}O{sub 19}; LCoFf{sub 6}=LaCo{sub 0.4}Fe{sup 2+}{sub 0.6}Fe{sup 3+}{sub 11}O{sub 19}; S=SrO; L=La{sub 2

  12. Moving Preisach model analysis of nanocrystalline SmFeCo

    SciTech Connect

    Cornejo, D.R.; Bue, M.L.; Basso, V.; Bertotti, G.; Missell, F.P.

    1997-04-01

    Nanocrystalline SmFeCo, prepared by mechanically alloying the elementary powders and subsequent annealing (600{degree}C/15 min), showed remanence enhancement ({eta}=I{sub r}/I{sub s}=0.67) and H{sub c}=18.6 kOe. Starting from the ac-demagnetized state, minor hysteresis loops were determined for magnetic fields up to 70 kOe for numerical calculation of the Preisach function p(h{sub c},h{sub u}), where h{sub c} and h{sub u} are the elementary loop coercive field and interaction field. The numerically determined irreversible part of p(h{sub c},h{sub u}) had a form indicating that it could be factored: p{sub irr}(h{sub c},h{sub u})=f(h{sub c})g(h{sub u}), where f(h{sub c}) and g(h{sub u}) are log{endash}normal and Gaussian distributions. An analytic expression for p(h{sub c},h{sub u})=f(h{sub c})g(h{sub u})+p{sub rev} was fitted to experimental hysteresis curves. The analytic expression for p(h{sub c},h{sub u}) was used with the moving Preisach model to calculate minor loops and Henkel plots. Agreement between theory and experiment was very good. {copyright} {ital 1997 American Institute of Physics.}

  13. Bacterial sensors based on Acidithiobacillus ferrooxidans Part I. Fe2+ and S2O32- determination.

    PubMed

    Zlatev, Roumen; Magnin, Jean-Pierre; Ozil, Patrick; Stoytcheva, Margarita

    2006-02-15

    An amperometric bacterial sensor with current response to Fe(2+) and S(2)O(3)(2-) ions has been designed by immobilizing an acidophilic biomass of Acidithiobacillus ferrooxidans on a multi disk flat-front oxygen probe. The bacterial layer was located between the oxygen probe and a membrane of cellulose. A filtration technique was used to yield the bacterial membranes having reproducible activity. The decrease of O(2) flow across the bacterial layer is proportional to the concentration of the dosed species. The dynamic range appeared to be linear for the Fe(2+) ions up to 2.5 mmol L(-1) with a detection limit of 9 x 10(-7) mol L(-1) and a sensitivity of 0.25 A L mol(-1). The response of the biosensor is 84 s for a determination of 2 x 10(-4) mol L(-1) Fe(2+). Optimizing the Fe(2+) determination by A. ferrooxidans sensor was carried out owing to Design of Experiments (DOE) methodology and empirical modelling. The optimal response was thus obtained for a pH of 3.4, at 35 degrees C under 290 rpm solution stirring. S(2)O(3)(2-) concentration was determined at pH 4.7, so avoiding its decomposition. The concentration range was linear up to 0.6 mmol L(-1). Sensitivity was 0.20 A L mol(-1) with a response time of 207 s for a 2 x 10(-4) mol L(-1) S(2)O(3)(2-) concentration.

  14. Toxicological Models Part B: Environmental Models

    NASA Astrophysics Data System (ADS)

    Garric, Jeanne; Thybaud, Eric

    Assessment of ecotoxicological risks due to chemical substances is based in part on establishing concentration-response relationships for different organisms, including plants, invertebrates, and vertebrates living on land, fresh water, or sea water. European regulations for assessing the risks due to chemical products thus recommend the measurement of toxic effects on at least three taxons (algae, crustacea, fish) [1]. The assessment becomes more relevant when based upon a variety of different organisms, with a range of different biological and ecological features (autotrophic or heterotrophic, benthic or pelagic habitat, and different modes of reproduction, growth, respiration, or feeding, etc.), but also when it describes the effects of contaminants on sensitive physiological functions such as growth and reproduction, which determine the balance of populations of terrestrial and aquatic species in their environment.

  15. Modeling Verwey transition temperature of Fe3O4 nanocrystals

    NASA Astrophysics Data System (ADS)

    Jiang, Xiao bao; Xiao, Bei bei; Yang, Hong yu; Gu, Xiao yan; Sheng, Hong chao; Zhang, Xing hua

    2016-11-01

    The Verwey transition in nanoscale is an important physical property for Fe3O4 nanocrystals and has attracted extensive attention in recent years. In this work, an analytic thermodynamic model without any adjusting parameters is developed to estimate the size and shape effects on modulating the Verwey transition temperature of Fe3O4 nanocrystals. The results show that the Verwey transition temperature reduces with increasing shape parameter λ or decreasing size D. A good agreement between the prediction and the experimental data verified our physical insight that the Verwey transition of Fe3O4 can be directly related to the atomic thermal vibration. The results presented in this work will be of benefit to the understanding of the microscopic mechanism of the Verwey transition and the design of future generation switching and memory devices.

  16. Investigation of FE model size definition for surface coating application

    NASA Astrophysics Data System (ADS)

    Chen, Yanhong; Zhuang, Weimin; Wang, Shiwen; Lin, Jianguo; Balint, Daniel; Shan, Debin

    2012-09-01

    An efficient prediction mechanical performance of coating structures has been a constant concern since the dawn of surface engineering. However, predictive models presented by initial research are normally based on traditional solid mechanics, and thus cannot predict coating performance accurately. Also, the high computational costs that originate from the exclusive structure of surface coating systems (a big difference in the order of coating and substrate) are not well addressed by these models. To fill the needs for accurate prediction and low computational costs, a multi-axial continuum damage mechanics (CDM)-based constitutive model is introduced for the investigation of the load bearing capacity and fracture properties of coatings. Material parameters within the proposed constitutive model are determined for a typical coating (TiN) and substrate (Cu) system. An efficient numerical subroutine is developed to implement the determined constitutive model into the commercial FE solver, ABAQUS, through the user-defined subroutine, VUMAT. By changing the geometrical sizes of FE models, a series of computations are carried out to investigate (1) loading features, (2) stress distributions, and (3) failure features of the coating system. The results show that there is a critical displacement corresponding to each FE model size, and only if the applied normal loading displacement is smaller than the critical displacement, a reasonable prediction can be achieved. Finally, a 3D map of the critical displacement is generated to provide guidance for users to determine an FE model with suitable geometrical size for surface coating simulations. This paper presents an effective modelling approach for the prediction of mechanical performance of surface coatings.

  17. The tripeptide analog feG ameliorates severity of acute pancreatitis in a caerulein mouse model.

    PubMed

    Rifai, Yusnita; Elder, Alison S F; Carati, Colin J; Hussey, Damian J; Li, Xin; Woods, Charmaine M; Schloithe, Ann C; Thomas, Anthony C; Mathison, Ronald D; Davison, Joseph S; Toouli, James; Saccone, Gino T P

    2008-04-01

    Acute pancreatitis (AP) is associated with significant morbidity and mortality; however, there is no specific treatment for this disease. A novel salivary tripeptide analog, feG, reduces inflammation in several different animal models of inflammation. The aims of this study were to determine whether feG reduced the severity of AP and modifies the expression of pancreatic ICAM-1 mRNA during AP in a mouse model. AP was induced in mice by hourly (x12) intraperitoneal injections of caerulein. A single dose of feG (100 microg/kg) was coadministered with caerulein either at time 0 h (prophylactic) or 3 h after AP induction (therapeutic). Plasma amylase and pancreatic MPO activities and pancreatic ICAM-1 mRNA expression (by RT-PCR) were measured. Pancreatic sections were histologically assessed for abnormal acinar cells and interstitial space. AP induction produced a sevenfold increase in plasma amylase, a tenfold increase in pancreatic MPO activity, and a threefold increase in interstitial space, and 90% of the acinar cells were abnormal. Prophylactic treatment with feG reduced the AP-induced plasma amylase activity by 45%, pancreatic MPO by 80%, the proportion of abnormal acinar cells by 30%, and interstitial space by 40%. Therapeutic treatment with feG significantly reduced the AP-induced abnormal acinar cells by 10% and the interstitial space by 20%. Pancreatic ICAM-1 mRNA expression was upregulated in AP and was reduced by 50% with prophylactic and therapeutic treatment with feG. We conclude that feG ameliorates experimental AP acting at least in part by modulating ICAM-1 expression in the pancreas.

  18. Atomic Data and Spectral Model for Fe II

    NASA Astrophysics Data System (ADS)

    Bautista, Manuel A.; Fivet, Vanessa; Ballance, Connor; Quinet, Pascal; Ferland, Gary; Mendoza, Claudio; Kallman, Timothy R.

    2015-08-01

    We present extensive calculations of radiative transition rates and electron impact collision strengths for Fe ii. The data sets involve 52 levels from the 3d7, 3d64s, and 3{d}54{s}2 configurations. Computations of A-values are carried out with a combination of state-of-the-art multiconfiguration approaches, namely the relativistic Hartree-Fock, Thomas-Fermi-Dirac potential, and Dirac-Fock methods, while the R-matrix plus intermediate coupling frame transformation, Breit-Pauli R-matrix, and Dirac R-matrix packages are used to obtain collision strengths. We examine the advantages and shortcomings of each of these methods, and estimate rate uncertainties from the resulting data dispersion. We proceed to construct excitation balance spectral models, and compare the predictions from each data set with observed spectra from various astronomical objects. We are thus able to establish benchmarks in the spectral modeling of [Fe ii] emission in the IR and optical regions as well as in the UV Fe ii absorption spectra. Finally, we provide diagnostic line ratios and line emissivities for emission spectroscopy as well as column densities for absorption spectroscopy. All atomic data and models are available online and through the AtomPy atomic data curation environment.

  19. Spectral models for early time SN 2011fe observations

    NASA Astrophysics Data System (ADS)

    Baron, E.; Hoeflich, P.; Friesen, Brian; Sullivan, M.; Hsiao, E.; Ellis, R. S.; Gal-Yam, A.; Howell, D. A.; Nugent, P. E.; Dominguez, I.; Krisciunas, K.; Phillips, M. M.; Suntzeff, N.; Wang, L.; Thomas, R. C.

    2015-12-01

    We use observed UV through near-IR spectra to examine whether SN 2011fe can be understood in the framework of Branch-normal Type Ia supernovae (SNe Ia) and to examine its individual peculiarities. As a benchmark, we use a delayed-detonation model with a progenitor metallicity of Z⊙/20. We study the sensitivity of features to variations in progenitor metallicity, the outer density profile, and the distribution of radioactive nickel. The effect of metallicity variations in the progenitor have a relatively small effect on the synthetic spectra. We also find that the abundance stratification of SN 2011fe resembles closely that of a delayed-detonation model with a transition density that has been fit to other Branch-normal SNe Ia. At early times, the model photosphere is formed in material with velocities that are too high, indicating that the photosphere recedes too slowly or that SN 2011fe has a lower specific energy in the outer ≈0.1 M⊙ than does the model. We discuss several explanations for the discrepancies. Finally, we examine variations in both the spectral energy distribution and in the colours due to variations in the progenitor metallicity, which suggests that colours are only weak indicators for the progenitor metallicity, in the particular explosion model that we have studied. We do find that the flux in the U band is significantly higher at maximum light in the solar metallicity model than in the lower metallicity model and the lower metallicity model much better matches the observed spectrum.

  20. Reaction-based reactive transport modeling of Fe(III)

    SciTech Connect

    Kemner, K.M.; Kelly, S.D.; Burgos, Bill; Roden, Eric

    2006-06-01

    This research project (started Fall 2004) was funded by a grant to Argonne National Laboratory, The Pennsylvania State University, and The University of Alabama in the Integrative Studies Element of the NABIR Program (DE-FG04-ER63914/63915/63196). Dr. Eric Roden, formerly at The University of Alabama, is now at the University of Wisconsin, Madison. Our project focuses on the development of a mechanistic understanding and quantitative models of coupled Fe(III)/U(VI) reduction in FRC Area 2 sediments. This work builds on our previous studies of microbial Fe(III) and U(VI) reduction, and is directly aligned with the Scheibe et al. NABIR FRC Field Project at Area 2.

  1. Modelization and structural analysis of FDM parts

    NASA Astrophysics Data System (ADS)

    Martínez, J.; Diéguez, J. L.; Ares, J. E.; Pereira, A.; Pérez, J. A.

    2012-04-01

    Get prototypes from technologies of Rapid Prototyping (RP) is a very important step for the development of new products. In some cases, these prototypes have mechanical properties lower than the final product, which prevents the designers to use all of the potential that these technologies can provide. In this study the RP technology known as FDM (Fused Deposition Modeling) was used to manufacture samples used in tests, in where the orientation of deposition wires in layers were varying depending on manufacturing placement. Mechanical tests were performed to verify the stiffness of the final pieces obtained. The Classical Theory of Laminates (TCL) will be used to predict the mechanical behavior of the parts in different orientations of manufacturing. Thus, this study aims to evaluate the influence of the strategies in the deposition of construction material on the mechanical properties of parts obtained by the FDM and analyzes manufacturing factors for a future generation of a finite elements analytic model that could be used to obtain the structural behavior of parts made by rapid prototyping with FDM technology.

  2. Modeling the sublattice magnetizations for the layered bcc nanojunction … Fe[Fe1-cCoc ] ℓ Fe … systems

    NASA Astrophysics Data System (ADS)

    Ashokan, V.; Abou Ghantous, M.; Khater, A.

    2015-12-01

    Ferromagnetic nanojunctions … Fe[Fe1-cCoc ] ℓ Fe …, with ℓ is the number of layers which constitute the nanojunction, based on Fe/Co alloy are considered for the first time in this work. We model the salient magnetic properties of the layered ferromagnetic nanostructures between magnetically ordered iron leads. The effective field theory (EFT) Ising spin method is used to compute reliable Jav exchange values for the VCA Fe/Co alloy materials in comparison with experimental data and compared to existing DFT calculated exchange interactions. The new set of exchange interaction values between pairs of nearest neighbors atom in the alloy are deduced and agree with previous known measurement of lattice constant for this alloy. Using the combined EFT and mean field theory (MFT) spin methods, the sublattice magnetizations of the Fe and Co sites on the individual bcc basal planes of the layered nanostructures, are calculated and analyzed. The sublattice magnetizations, effective magnetic moments per site, and the possible ferromagnetic order of the layers [Fe1-cCoc ] ℓ on the individual bcc atomic planes of the embedded nanostructures for all temperatures and in particular for TcFe ≤ T ≤Tα→γ are presented as a function of temperature and thicknesses of the layered ferromagnetic nanostructures, for different stable concentrations c=0.25, 0.5 and 0.75. In the absence of first principles calculations for these basic physical variables for the layered nanostructures between iron leads, the combined EFT and MFT approach yields the only available information for them at present in the absence of a possible Curie temperature for these alloys. These variables are necessary for certain spin dynamic computations, as for the ballistic magnon transport across embedded nanojunctions in magnonics. The model is general, and may applied directly to other composite magnetic elements and embedded nanostructures.

  3. Redox reactions of [FeFe]-hydrogenase models containing an internal amine and a pendant phosphine.

    PubMed

    Zheng, Dehua; Wang, Mei; Chen, Lin; Wang, Ning; Sun, Licheng

    2014-02-03

    A diiron dithiolate complex with a pendant phosphine coordinated to one of the iron centers, [(μ-SCH2)2N(CH2C6H4-o-PPh2){Fe2(CO)5}] (1), was prepared and structurally characterized. The pendant phosphine is dissociated together with a CO ligand in the presence of excess PMe3, to afford [(μ-SCH2)2N(CH2C6H4-o-PPh2){Fe(CO)2(PMe3)}2] (2). Redox reactions of 2 and related complexes were studied in detail by in situ IR spectroscopy. A series of new Fe(II)Fe(I) ([3](+) and [6](+)), Fe(II)Fe(II) ([4](2+)), and Fe(I)Fe(I) (5) complexes relevant to Hox, Hox(CO), and Hred states of the [FeFe]-hydrogenase active site were detected. Among these complexes, the molecular structures of the diferrous complex [4](2+) with the internal amine and the pendant phosphine co-coordinated to the same iron center and the triphosphine diiron complex 5 were determined by X-ray crystallography. To make a comparison, the redox reactions of an analogous complex, [(μ-SCH2)2N(CH2C6H5){Fe(CO)2(PMe3)}2] (7), were also investigated by in situ IR spectroscopy in the absence or presence of extrinsic PPh3, which has no influence on the oxidation reaction of 7. The pendant phosphine in the second coordination sphere makes the redox reaction of 2 different from that of its analogue 7.

  4. Evaporation Mechanism of Sn and SnS from Liquid Fe: Part III. Effect of C on Sn Removal

    NASA Astrophysics Data System (ADS)

    Jung, Sung-Hoon; Kang, Youn-Bae; Seo, Jeong-Do; Park, Joong-Kil; Choi, Joo

    2015-02-01

    To understand the effect of C on Sn evaporation from liquid iron in the view of ferrous scrap recycling, the evaporation of Sn from various liquid Fe-C-S-Sn alloys was experimentally investigated. A series of gas-liquid reactions was carried out at 1873 K (1600 °C) using an electromagnetic levitation melting technique, where mass transfers in gas phase and liquid phase did not significantly affect the reaction rate. It was found that CS2(g) is a major gas species evaporating from Fe-C-S alloy (initial S content [pct S]0: 0.028 to 0.502 mass pct), and Fe-C-S-Sn alloy ([pct S]0: 0.063 to 0.560 mass pct), thereby competing with SnS for S in the liquid alloy. A model equation for the evaporation rate of CS2(g) was established using the experimental data for the Fe-C-S alloys. The chemical reaction rate constant for the CS2(g) evaporation () was obtained as 4.24 × 10-12 m7 mol-2 s-1, and the residual rate constant () was 4.24 × 10-16 m7 mol-2 s-1, both at 1873 K (1600 °C). Roll of C on the evaporation of Sn in Fe-C-Sn alloy was confirmed to be the increase of activity coefficient of Sn. By taking into account (1) the evaporation of Sn(g), SnS(g), and CS2(g), and (2) the increasing activity coefficient of Sn and S by C, a comprehensive model for the evaporation rate of Sn and S in the Fe-C-Sn-S alloy was developed. The calculation results by the developed model in the present study showed good agreement with the experimental results. Some applications of the current model are presented in the view of increasing the Sn removal rate.

  5. Molecular dynamics model for nano-motions of FePd nanohelices

    NASA Astrophysics Data System (ADS)

    Taya, M.; Xu, C.; Matsuse, T.; Muraishi, S.

    2017-04-01

    Shrinkage and relaxation motions of flexible FePd nanohelices of FePd nanorobots are simulated by a molecular dynamics (MD) model where FePd is a paramagnetic shape memory alloy that can exhibit phase transformation accompanied by softening of the nanohelix under an applied magnetic field (H-field). Two designs of FePd nanorobots are used: (i) a FePd cylindrical head connected to a FePd nanohelix tail and (ii) a FePd nanohelix alone. The geometry and dimensions of the FePd robots are taken after the as-processed FePd nanorobots. In the MD simulation, the FePd head and nanohelix are divided into a number of segmented FePd spheres, each having its magnetic moment. The results of the MD model reveal that upon the applied constant magnetic field, the initial gaps (g = 3 nm) between the adjacent turns of the FePd nanohelix are closed, resulting in the total shrinkage (Stot) of 47 nm of the FePd nanorobot. The effects of the applied H-field on Stot are examined by using the MD model and the M-H curve of FePd fitted with Langevin type, resulting in the smaller applied magnetic field leading to the smaller Stot. The results of the MD model provide us with an effective tool in the analysis and design of new nanorobots based on the paramagnetic shape memory alloy of FePd nanohelices that can exert dynamic vibrations on target cells under the oscillating magnetic field.

  6. Partly conditional survival models for longitudinal data.

    PubMed

    Zheng, Yingye; Heagerty, Patrick J

    2005-06-01

    It is common in longitudinal studies to collect information on the time until a key clinical event, such as death, and to measure markers of patient health at multiple follow-up times. One approach to the joint analysis of survival and repeated measures data adopts a time-varying covariate regression model for the event time hazard. Using this standard approach, the instantaneous risk of death at time t is specified as a possibly semi-parametric function of covariate information that has accrued through time t. In this manuscript, we decouple the time scale for modeling the hazard from the time scale for accrual of available longitudinal covariate information. Specifically, we propose a class of models that condition on the covariate information through time s and then specifies the conditional hazard for times t, where t > s. Our approach parallels the "partly conditional" models proposed by Pepe and Couper (1997, Journal of the American Statistical Association 92, 991-998) for pure repeated measures applications. Estimation is based on the use of estimating equations applied to clusters of data formed through the creation of derived survival times that measure the time from measurement of covariates to the end of follow-up. Patient follow-up may be terminated either by the occurrence of the event or by censoring. The proposed methods allow a flexible characterization of the association between a longitudinal covariate process and a survival time, and facilitate the direct prediction of survival probabilities in the time-varying covariate setting.

  7. Modeling of tower relief dynamics: Part 2

    SciTech Connect

    Cassata, J.R.; Dasgupta, S.; Gandhi, S.L. )

    1993-11-01

    Dynamic simulations of individual towers or systems of distillations columns overcome limitations of steady-state models by rigorously determining dynamic responses. These will lead to a realistic quantification of relief header and flare system load and identify the design-setting relief scenario. Determination of distillation tower relief loads based on steady-state simulations or recognized methods of approximation can lead to over designing relief systems by large margins. This can result in unnecessary capital expenditure for relief headers and flare systems that can significantly alter the economics of a proposed project. Such overly conservative requirements may even cause potentially attractive projects to be unnecessarily canceled. In addition, approximate methods or analyses based on steady-state simulations sometimes do not identify the design-setting relief mode. Part 1 introduced the PRV and tower dynamic models. Different strategies were shown that can simplify these models. These strategies include tower segmentation, tray lumping and component lumping. Two case studies illustrate the advantages of dynamic models. The two studies are a depentanizer tower relief study and a delthanizer tower relief study.

  8. Assessment of Experimental Data and Thermodynamic Modeling in the Zr-Fe-O System

    NASA Astrophysics Data System (ADS)

    Fabrichnaya, Olga; Pavlyuchkov, Dmytro

    2016-01-01

    The thermodynamic parameters of the ZrO2-FeO-Fe2O3 system were assessed based on experimental data for the ZrO-FeO and ZrO2-Fe3O4 systems for the first time. The solubility of FeO and Fe2O3 in the ZrO2-based solid solutions and the solubility of ZrO2 in the Fe2O3 and Fe3O4 phases were taken into account and described by compound energy formalism. A partially ionic liquid model was used to describe the liquid phase. The isothermal section and liquidus surface of the ZrO2-FeO-Fe2O3 system were calculated. Data on binary systems were combined with the description of the ZrO2-FeO-Fe2O3 system. Phase diagrams were calculated using a thermodynamic description based on advanced models. An equilibrium between the metallic liquid and solid ZrO2 was calculated and compared with experimental data. Substantial differences between the calculations and the results of experiments were found, as in the calculations of previous research.

  9. Hydrogen Production Catalyzed by Bidirectional, Biomimetic Models of the [FeFe]-Hydrogenase Active Site

    PubMed Central

    2015-01-01

    Active site mimics of [FeFe]-hydrogenase are shown to be bidirectional catalysts, producing H2 upon treatment with protons and reducing equivalents. This reactivity complements the previously reported oxidation of H2 by these same catalysts in the presence of oxidants. The complex Fe2(adtBn)(CO)3(dppv)(PFc*Et2) ([1]0; adtBn = (SCH2)2NBn, dppv = cis-1,2-bis(diphenylphosphino)ethylene, PFc*Et2 = Et2PCH2C5Me4FeCp*) reacts with excess [H(OEt2)2]BArF4 (BArF4– = B(C6H3-3,5-(CF3)2)4–) to give ∼0.5 equiv of H2 and [Fe2(adtBnH)(CO)3(dppv)(PFc*Et2)]2+ ([1H]2+). The species [1H]2+ consists of a ferrocenium ligand, an N-protonated amine, and an FeIFeI core. In the presence of additional reducing equivalents in the form of decamethylferrocene (Fc*), hydrogen evolution is catalytic, albeit slow. The related catalyst Fe2(adtBn)(CO)3(dppv)(PMe3) (3) behaves similarly in the presence of Fc*, except that in the absence of excess reducing agent it converts to the catalytically inactive μ-hydride derivative [μ-H3]+. Replacement of the adt in [1]0 with propanedithiolate (pdt) results in a catalytically inactive complex. In the course of synthesizing [FeFe]-hydrogenase mimics, new routes to ferrocenylphosphine ligands and nonamethylferrocene were developed. PMID:25364093

  10. Synthesis, characterization, and electrochemical properties of diiron propaneditellurolate (PDTe) complexes as active site models of [FeFe]-hydrogenases.

    PubMed

    Song, Li-Cheng; Li, Qian-Li; Feng, Zhan-Heng; Sun, Xiao-Jing; Xie, Zhao-Jun; Song, Hai-Bin

    2013-02-07

    Parent complex (μ-PDTe)Fe(2)(CO)(6) (1, PDTe = μ-TeCH(2)CH(2)CH(2)Te-μ) is prepared via a new synthetic route involving the reaction of (μ-Te(2))Fe(2)(CO)(6) with Et(3)BHLi, followed by treatment of (μ-LiTe)(2)Fe(2)(CO)(6) with Br(CH(2))(3)Br in a 43% yield. Further reactions of 1 with 1 equiv of monophosphines in the presence of the decarbonylating agent Me(3)NO afford the corresponding monophosphine-substituted complexes (μ-PDTe)Fe(2)(CO)(5)(L) (2, L = PPh(3); 3, PPh(2)H; 4, PMe(3)) in 37%-47% yields, whereas the N-heterocyclic carbene I(Mes)-monosubstituted complex (μ-PDTe)Fe(2)(CO)(5)(I(Mes)) (5) can be prepared in a 26% yield by treatment of 1 with the in situ generated I(Mes) from the 1,3-bis(mesityl)imidazolium salt I(Mes)·HCl and n-BuLi. While the diphosphine-bridged single-butterfly complexes (μ-PDTe)Fe(2)(CO)(4)(dppm) (6) and (μ-PDTe)Fe(2)(CO)(4)(dppn) (7) can be prepared in 28% and 21% yields by treatment of 1 with 1 equiv of the corresponding diphosphines in refluxing xylene, treatment of 1 with 0.5 equiv of diphosphines in the presence of Me(3)NO results in the formation of the corresponding diphosphine-bridged double-butterfly complexes [(μ-PDTe)Fe(2)(CO)(5)](2)(dppp) (8), [(μ-PDTe)Fe(2)(CO)(5)](2)(dppb) (9), and [(μ-PDTe)Fe(2)(CO)(5)](2)(dppf) (10) in 25-37% yields. All the new substituted model complexes 2-10 are characterized by combustion analysis and spectroscopy, and particularly for 2, 3, 5, and 7-10, by X-ray crystallography. In addition, a comparative study on the electrochemical and electrocatalytic properties of the PDTe-type model complexes 1 and 7 with their corresponding selenium and sulfur analogs are reported.

  11. Charge Exchange-induced X-Ray Emission of Fe xxv and Fe xxvI via a Streamlined Model

    NASA Astrophysics Data System (ADS)

    Mullen, P. D.; Cumbee, R. S.; Lyons, D.; Stancil, P. C.

    2016-06-01

    Charge exchange (CX) is an important process for the modeling of X-ray spectra obtained by the Chandra, XMM-Newton, and Suzaku X-ray observatories, as well as the anticipated Astro-H mission. The understanding of the observed X-ray spectra produced by many astrophysical environments is hindered by the current incompleteness of available atomic and molecular data—especially for CX. Here, we implement a streamlined program set that applies quantum defect methods and the Landau-Zener theory to generate total, n-resolved, and n{\\ell }S-resolved cross sections for any given projectile ion/target CX collision. By using these data in a cascade model for X-ray emission, theoretical spectra for such systems can be predicted. With these techniques, Fe25+ and Fe26+ CX collisions with H, He, H2, N2, H2O, and CO are studied for single-electron capture (SEC). These systems have been selected because they illustrate computational difficulties for high projectile charges. Furthermore, Fe xxv and Fe xxvi emission lines have been detected in the Galactic center and Galactic ridge. Theoretical X-ray spectra for these collision systems are compared to experimental data generated by an electron-beam ion trap study. Several ℓ-distribution models have been tested for Fe25+ and Fe26+ SEC. Such analyses suggests that commonly used ℓ-distribution models struggle to accurately reflect the true distribution of electron capture as understood by more advanced theoretical methods.

  12. JPEG-2000 Part 10 Verification Model

    SciTech Connect

    Mniszewski, Susan; Rivenburgh, Reid; Brislawn, Chris

    2003-03-04

    VM10 is a research software implementation of the ISO/IEC JPEG-2000 Still Image Coding standard (ISO international Standard 15444). JPEG-2000 image coding involves subband codiing and compression of digital raster images to facilitate storage and transmission of such imagery. Images are decomposed into space/scale subbands using cascades of two-dimensional (tensor product) discrete wavelet transforms. The wavelet transforms can be either reversible (integer-to-integer) transforms or irreversible (integer-to-float). The subbands in each resolution level are quantized by uniform scalar quantization in the irreversible case. The resulting integer subbands in each resolution level are partitioned into spatially localized code blocks to facilitate localized entropy decoding. Code blocks are encoded and packaged into an embedded bitstream using binary arithmetic bitplane coding (the MQ Coder algorithm applied to hierarchical bitplane coding (the MQ coder algorithm applied to hierachical bitplane context modeling). The resultant compressed bitstream is configured for use with the JPIP interactive client-server protocol (JPEG-2000 part 9). VM10 is written in ANSI C++ using the Biltz++ array class library. To enable development of multidimensional image coding algorithms, VM10 is templated on the dimension of the array containers. It was developed with the GNU g++ compiler on both Linux (Red Hat) and Windows/cygwin platforms, although it should compile and run under other ANSI C++ compilers as well. Software design is highly modular and object-oriented in order to facilitate rapid development and frequent revision and experimentation. No attempt has been made to optimize the run-time performance of the code. The software performs both the encoding and decoding operations involved in JPEG-2000 image coding, as implemented in apps/compress/main.cpp and apps/expand/main.cpp. VM10 implements all of the JPEG-2000 baseline (Part 1, ISO 15444-1) and portions of the published

  13. Reduction of Fe(III) colloids by Shewanella putrefaciens: A kinetic model

    NASA Astrophysics Data System (ADS)

    Bonneville, Steeve; Behrends, Thilo; van Cappellen, Philippe; Hyacinthe, Christelle; Röling, Wilfred F. M.

    2006-12-01

    A kinetic model for the microbial reduction of Fe(III) oxyhydroxide colloids in the presence of excess electron donor is presented. The model assumes a two-step mechanism: (1) attachment of Fe(III) colloids to the cell surface and (2) reduction of Fe(III) centers at the surface of attached colloids. The validity of the model is tested using Shewanella putrefaciens and nanohematite as model dissimilatory iron reducing bacteria and Fe(III) colloidal particles, respectively. Attachment of nanohematite to the bacteria is formally described by a Langmuir isotherm. Initial iron reduction rates are shown to correlate linearly with the relative coverage of the cell surface by nanohematite particles, hence supporting a direct electron transfer from membrane-bound reductases to mineral particles attached to the cells. Using internally consistent parameter values for the maximum attachment capacity of Fe(III) colloids to the cells, Mmax, the attachment constant, KP, and the first-order Fe(III) reduction rate constant, k, the model reproduces the initial reduction rates of a variety of fine-grained Fe(III) oxyhydroxides by S. putrefaciens. The model explains the observed dependency of the apparent Fe(III) half-saturation constant, Km∗, on the solid to cell ratio, and it predicts that initial iron reduction rates exhibit saturation with respect to both the cell density and the abundance of the Fe(III) oxyhydroxide substrate.

  14. Positron annihilation study of Fe-ion irradiated reactor pressure vessel model alloys

    NASA Astrophysics Data System (ADS)

    Chen, L.; Li, Z. C.; Schut, H.; Sekimura, N.

    2016-01-01

    The degradation of reactor pressure vessel steels under irradiation, which results from the hardening and embrittlement caused by a high number density of nanometer scale damage, is of increasingly crucial concern for safe nuclear power plant operation and possible reactor lifetime prolongation. In this paper, the radiation damage in model alloys with increasing chemical complexity (Fe, Fe-Cu, Fe-Cu-Si, Fe-Cu-Ni and Fe-Cu-Ni-Mn) has been studied by Positron Annihilation Doppler Broadening spectroscopy after 1.5 MeV Fe-ion implantation at room temperature or high temperature (290 oC). It is found that the room temperature irradiation generally leads to the formation of vacancy-type defects in the Fe matrix. The high temperature irradiation exhibits an additional annealing effect for the radiation damage. Besides the Cu-rich clusters observed by the positron probe, the results show formation of vacancy-Mn complexes for implantation at low temperatures.

  15. Bioavailability of organically bound Fe to model phytoplankton of the Southern Ocean

    NASA Astrophysics Data System (ADS)

    Hassler, C. S.; Schoemann, V.

    2009-10-01

    Iron (Fe) is known to be mostly bound to organic ligands and to limit primary productivity in the Southern Ocean. It is thus important to investigate the bioavailability of organically bound Fe. In this study, we used four phytoplankton species of the Southern Ocean (Phaeocystis sp., Chaetoceros sp., Fragilariopsis kerguelensis and Thalassiosira antarctica Comber) to measure the influence of various organic ligands on Fe solubility and bioavailability. Short-term uptake Fe:C ratios were inversely related to the surface area to volume ratios of the phytoplankton. The ratio of extracellular to intracellular Fe is used to discuss the relative importance of diffusive supply and uptake to control Fe bioavailability. The effect of excess organic ligands on Fe bioavailability cannot be solely explained by their effect on Fe solubility. For most strains studied, the bioavailability of Fe can be enhanced relative to inorganic Fe in the presence of porphyrin, catecholate siderophore and saccharides whereas it was decreased in presence of hydroxamate siderophore and organic amine. For Thalassiosira, iron bioavailability was not affected by the presence of porphyrin, catecholate siderophore and saccharides. The enhancement of Fe bioavailability in presence of saccharides is presented as the result from both the formation of bioavailable (or chemically labile) organic form of Fe and the stabilisation of Fe within the dissolved phase. Given the ubiquitous presence of saccharides in the ocean, these compounds might represent an important factor to control the basal level of soluble and bioavailable Fe. Results show that the use of model phytoplankton is promising to improve mechanistic understanding of Fe bioavailability and primary productivity in HNLC regions of the ocean.

  16. Dislocation loop evolution during in-situ ion irradiation of model FeCrAl alloys

    DOE PAGES

    Haley, Jack C.; Briggs, Samuel A.; Edmondson, Philip D.; ...

    2017-07-06

    Model FeCrAl alloys of Fe-10%Cr-5%Al, Fe-12%Cr-4.5%Al, Fe-15%Cr-4%Al, and Fe-18%Cr-3%Al (in wt %) were irradiated with 1 MeV Kr++ ions in-situ with transmission electron microscopy to a dose of 2.5 displacements per atom (dpa) at 320 °C. In all cases, the microstructural damage consisted of dislocation loops with ½< 111 > and <100 > Burgers vectors. The proportion of ½< 111 > dislocation loops varied from ~50% in the Fe-10%Cr-5%Al model alloy and the Fe-18Cr%-3%Al model alloy to a peak of ~80% in the model Fe-15%Cr-4.5%Al alloy. The dislocation loop volume density increased with dose for all alloys and showed signsmore » of approaching an upper limit. The total loop populations at 2.5 dpa had a slight (and possibly insignificant) decline as the chromium content was increased from 10 to 15 wt %, but the Fe-18%Cr-3%Al alloy had a dislocation loop population ~50% smaller than the other model alloys. As a result, the largest dislocation loops in each alloy had image sizes of close to 20 nm in the micrographs, and the median diameters for all alloys ranged from 6 to 8 nm. Nature analysis by the inside-outside method indicated most dislocation loops were interstitial type.« less

  17. Computational Investigation of [FeFe]-Hydrogenase Models: Characterization of Singly and Doubly Protonated Intermediates and Mechanistic Insights

    PubMed Central

    2015-01-01

    The [FeFe]-hydrogenase enzymes catalyze hydrogen oxidation and production efficiently with binuclear Fe metal centers. Recently the bioinspired H2-producing model system Fe2(adt)(CO)2(dppv)2 (adt=azadithiolate and dppv=diphosphine) was synthesized and studied experimentally. In this system, the azadithiolate bridge facilitates the formation of a doubly protonated ammonium-hydride species through a proton relay. Herein computational methods are utilized to examine this system in the various oxidation states and protonation states along proposed mechanistic pathways for H2 production. The calculated results agree well with the experimental data for the geometries, CO vibrational stretching frequencies, and reduction potentials. The calculations illustrate that the NH···HFe dihydrogen bonding distance in the doubly protonated species is highly sensitive to the effects of ion-pairing between the ammonium and BF4– counterions, which are present in the crystal structure, in that the inclusion of BF4– counterions leads to a significantly longer dihydrogen bond. The non-hydride Fe center was found to be the site of reduction for terminal hydride species and unsymmetric bridging hydride species, whereas the reduced symmetric bridging hydride species exhibited spin delocalization between the Fe centers. According to both experimental measurements and theoretical calculations of the relative pKa values, the Fed center of the neutral species is more basic than the amine, and the bridging hydride species is more thermodynamically stable than the terminal hydride species. The calculations implicate a possible pathway for H2 evolution that involves an intermediate with H2 weakly bonded to one Fe, a short H2 distance similar to the molecular bond length, the spin density delocalized over the two Fe centers, and a nearly symmetrically bridged CO ligand. Overall, this study illustrates the mechanistic roles of the ammonium-hydride interaction, flexibility of the bridging CO

  18. Di/mono-nuclear iron(I)/(II) complexes as functional models for the 2Fe2S subunit and distal Fe moiety of the active site of [FeFe] hydrogenases: protonations, molecular structures and electrochemical properties.

    PubMed

    Gao, Shang; Fan, Jiangli; Sun, Shiguo; Song, Fengling; Peng, Xiaojun; Duan, Qian; Jiang, Dayong; Liang, Qingcheng

    2012-10-21

    Di/mono-nuclear iron(I)/(II) complexes containing conjugated and electron-withdrawing S-to-S linkers, [{(μ-S)(2)(C(4)N(2)H(2))}Fe(2)(CO)(6)] (1), [{(μ-S)(2)(C(4)N(2)H(2))}Fe(2)(CO)(5)(PMe(3))] (1P), and [{(μ-S)(2)(C(4)N(2)H(2))}Fe(CO)(2)(PMe(3))(2)] (2) were prepared as biomimetic models for the 2Fe2S subunit and distal Fe moiety of the active site of [FeFe] hydrogenases. The N atoms in the heterocyclic pyrazines of 1 and 2 were protonated in the presence of proton acid to generate one and two hydrides, [1(NH)](+) CF(3)SO(3)(-), [2(NH)](+) CF(3)SO(3)(-), and [2(NH)(2)](2+) (CF(3)SO(3)(-))(2), respectively. The protonation processes were evidenced by in situ IR and NMR spectroscopy. The molecular structures of the protonated species [1(NH)](+) CF(3)SO(3)(-) and [2(NH)(2)](2+) (CF(3)SO(3)(-))(2) together with their originating complexes and , and the mono-PMe(3) substituted diiron complex were identified by X-ray crystallography. The IR and single-crystal analysis data all suggested that the electron-withdrawing bridge, pyrazine, led to decreased electron density at the Fe centers of the model complexes, which was consistent with the electrochemical studies. The cyclic voltammograms indicated that complex exhibited a low primary reduction potential at -1.17 V vs. Fc-Fc(+) with a 270 mV positive shift compared with that of the benzene-1,2-dithiolate (bdt) bridged analogue [(μ-bdt)Fe(2)(CO)(6)]. Under the weak acid conditions, complexes 1 and 2 could electrochemically catalyze the proton reduction. More interestingly, the mononuclear ferrous complex 2 showed two catalytic peaks during the formation of hydrogen, confirming its potential as a catalyst for hydrogen production.

  19. Interpretation of distributions on Kpi0 in pFe, nFe, and piFe interactions at 0.5-5.0 TeV in the framework of contemporary models

    NASA Astrophysics Data System (ADS)

    Avakyan, V. V.; Garyaka, A. P.; Zazyan, G. Z.

    Fluctuations of the observable parameters of nuclear electromagnetic cascades induced by 0.5-5.0 TeV cosmic ray protons, neutrons and pions are studied by the ionization calorimeter of the PION setup. The distributions of the inelasticity coefficient Kpi0 are measured for pFe, nFe and (pi)Fe interactions and compared with the predictions of various models. The probability of the inelastic charge exchange reaction in the (pi)Fe interactions is defined.

  20. 12 CFR Appendix A to Part 704 - Model Forms

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 6 2011-01-01 2011-01-01 false Model Forms A Appendix A to Part 704 Banks and... Pt. 704, App. A Appendix A to Part 704—Model Forms This appendix contains sample forms intended for... Prioritization and Model Forms Part I—Optional Capital Prioritization Notwithstanding any other provision in this...

  1. Spectroscopic characterization of the active Fe(III)Fe(III) and Fe(III)Fe(II) forms of a purple acid phosphatase model system.

    PubMed

    Comba, Peter; Gahan, Lawrence R; Mereacre, Valeriu; Hanson, Graeme R; Powell, Annie K; Schenk, Gerhard; Zajaczkowski-Fischer, Marta

    2012-11-19

    Two new dinucleating ligands (H3L(2) and HL(3)), derivatives of a well-known dinucleating ligand (HL(1)) with two bis-picolylamine sites connected to a bridging phenolate, with hydrogen-bonding donor groups at two of the pyridine moieties were designed and synthesized. Design of these ligands suggests that they will lead to dinuclear complexes with potential to stabilize phosphoester substrates as monodentate rather than bridging ligands. We report the diferric complexes [Fe(III)2(H2L(2))(OH)](4+) and [Fe(III)2(L(3))(OH)(OH2)2](4+), which have been characterized by spectrophotometric titrations, UV-vis, IR, NMR, EPR, and Mössbauer spectroscopy. The phosphatase activity of the diferric systems, in addition to the partially reduced heterovalent [Fe(III)Fe(II)(L(3))(OH)(OH2)2](3+) complex, has been investigated, and the complexes are shown to catalytically hydrolyze the activated phosphodiester substrate BDNPP (bis-dinitrophenylphosphate) as well as the corresponding phosphomonoester substrate DNPP (dinitrophenylphosphate). The results indicate that indeed the secondary interactions lead to an increase of the phosphatase activity and to active phosphomonoesterase catalysts. Interestingly, the heterovalent form of the HL(3)-based complex is more efficient than the diferric complex, and this is also discussed.

  2. Modeling of Iron K Lines: Radiative and Auger Decay Data for Fe II-Fe IX

    NASA Technical Reports Server (NTRS)

    Palmeri, P.; Mendoza, C.; Kallman, T. R.; Bautista, M. A.; Melendez, M.

    2003-01-01

    A detailed analysis of the radiative and Auger de-excitation channels of K-shell vacancy states in Fe II-Fe IX has been carried out. Level energies, wavelengths, A-values, Auger rates and fluorescence yields have been calculated for the lowest fine-structure levels populated by photoionization of the ground state of the parent ion. Different branching ratios, namely K alpha 2/K alpha 1, K beta/K alpha, KLM/KLL, KMM/KLL, and the total K-shell fluorescence yields, omega(sub k), obtained in the present work have been compared with other theoretical data and solid-state measurements, finding good general agreement with the latter. The Kalpha 2/K alpha l ratio is found to be sensitive to the excitation mechanism. From these comparisons it has been possible to estimate an accuracy of approx.10% for the present transition probabilities.

  3. Cr precipitation in neutron irradiated industrial purity Fe-Cr model alloys

    NASA Astrophysics Data System (ADS)

    Kuksenko, V.; Pareige, C.; Pareige, P.

    2013-01-01

    The microstructure of four neutron irradiated Fe-Cr model alloys of industrial purity (Fe-2.5%Cr, Fe-5%Cr, Fe-9%Cr and Fe-12%Cr) has been characterized by atom probe tomography (APT). Irradiation has been performed at 300 °C up to 0.6 dpa in MTR reactor. APT investigations confirmed the enhanced precipitation of α' clusters as these clusters have only been observed in supersaturated model alloys. In addition a nonexpected family of clusters has been revealed due to irradiation induced segregation of impurities: NiSiPCr-enriched clusters. They might be associated to defect clusters invisible by transmission electron microscopy (TEM). A quantitative description of these objects is presented in this paper and results are compared with TEM and SANS data of the literature obtained on the same model alloy.

  4. Literature review report on atomistic modeling tools for FeCrAl alloys

    SciTech Connect

    Yongfeng Zhang; Daniel Schwen; Enrique Martinez

    2015-12-01

    This reports summarizes the literature review results on atomistic tools, particularly interatomic potentials used in molecular dynamics simulations, for FeCrAl ternary alloys. FeCrAl has recently been identified as a possible cladding concept for accident tolerant fuels for its superior corrosion resistance. Along with several other concepts, an initial evaluation and recommendation are desired for FeCrAl before it’s used in realistic fuels. For this purpose, sufficient understanding on the in-reactor behavior of FeCrAl needs to be grained in a relatively short timeframe, and multiscale modeling and simulations have been selected as an efficient measure to supplement experiments and in-reactor testing for better understanding on FeCrAl. For the limited knowledge on FeCrAl alloys, the multiscale modeling approach relies on atomistic simulations to obtain the missing material parameters and properties. As a first step, atomistic tools have to be identified and this is the purpose of the present report. It was noticed during the literature survey that no interatomic potentials currently available for FeCrAl. Here, we summarize the interatomic potentials available for FeCr alloys for possible molecular dynamics studies using FeCr as surrogate materials. Other atomistic methods such as lattice kinetic Monte Carlo are also included in this report. A couple of research topics at the atomic scale are suggested based on the literature survey.

  5. Thermodynamic Modeling and Experimental Study of the Fe-Cr-Zr System

    SciTech Connect

    Yang, Ying; Tan, Lizhen; Bei, Hongbin; Busby, Jeremy T

    2013-01-01

    Wide applications of zircaloys, stainless steels and their interactions in nuclear reactors require the knowledge on phase stability and thermodynamic property of the Fe-Cr-Zr system. This knowledge is also important to develop new Zr-contained Fe-Cr ferritic steels. This work aims at developing thermodynamic models for describing phase stability and thermodynamic property of the Fe-Cr-Zr system using the Calphad approach coupled with experimental study. Thermodynamic descriptions of the Fe-Cr and Cr-Zr systems were either directly adopted or slightly modified from literature. The Fe-Zr system has been remodeled to accommodate recent ab-initio calculation of formation enthalpies of various Fe-Zr compounds. Reliable ternary experimental data and thermodynamic models were mainly available in the Zr-rich region. Therefore, selected ternary alloys located in the vicinity of the eutectic valley of (Fe,Cr,Zr) and (Fe,Cr)2Zr laves phase in the Fe-rich region have been experimentally investigated in this study. Microstructure has been examined by using scanning electron microscope, energy-dispersive Xray spectroscopy and X-ray diffraction. These experimental results, along with the literature data were then used to develop thermodynamic models for phases in the Fe-Cr-Zr system. Calculated phase equilibria and thermodynamic properties of the ternary system yield satisfactory agreements with available experimental data, which gives the confidence to use these models as building blocks for developing a Zr, Fe and Cr contained multicomponent thermodynamic database for broader applications in nuclear reactors.

  6. 16 CFR Appendix A to Part 313 - Model Privacy Form

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... opt-out form must not include any content of the model form. (1) Joint accountholder. Only... 16 Commercial Practices 1 2014-01-01 2014-01-01 false Model Privacy Form A Appendix A to Part 313... FINANCIAL INFORMATION Pt. 313, App. A Appendix A to Part 313—Model Privacy Form A. The Model Privacy...

  7. 12 CFR Appendix A to Part 40 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... must not include any content of the model form. (1) Joint accountholder. Only institutions that provide... 12 Banks and Banking 1 2013-01-01 2013-01-01 false Model Privacy Form A Appendix A to Part 40... INFORMATION Pt. 40, App. A Appendix A to Part 40—Model Privacy Form A. The Model Privacy Form...

  8. 16 CFR Appendix A to Part 313 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... opt-out form must not include any content of the model form. (1) Joint accountholder. Only... 16 Commercial Practices 1 2012-01-01 2012-01-01 false Model Privacy Form A Appendix A to Part 313... FINANCIAL INFORMATION Pt. 313, App. A Appendix A to Part 313—Model Privacy Form A. The Model Privacy...

  9. 16 CFR Appendix A to Part 313 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... opt-out form must not include any content of the model form. (1) Joint accountholder. Only... 16 Commercial Practices 1 2011-01-01 2011-01-01 false Model Privacy Form A Appendix A to Part 313... FINANCIAL INFORMATION Pt. 313, App. A Appendix A to Part 313—Model Privacy Form A. The Model Privacy...

  10. 12 CFR Appendix A to Part 573 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... opt-out form must not include any content of the model form. (1) Joint accountholder. Only... 12 Banks and Banking 5 2011-01-01 2011-01-01 false Model Privacy Form A Appendix A to Part 573... INFORMATION Pt. 573, App. A Appendix A to Part 573—Model Privacy Form A. The Model Privacy Form...

  11. 12 CFR Appendix A to Part 40 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... must not include any content of the model form. (1) Joint accountholder. Only institutions that provide... 12 Banks and Banking 1 2012-01-01 2012-01-01 false Model Privacy Form A Appendix A to Part 40... INFORMATION Pt. 40, App. A Appendix A to Part 40—Model Privacy Form A. The Model Privacy Form...

  12. 12 CFR Appendix A to Part 573 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... opt-out form must not include any content of the model form. (1) Joint accountholder. Only... 12 Banks and Banking 6 2013-01-01 2012-01-01 true Model Privacy Form A Appendix A to Part 573... INFORMATION Pt. 573, App. A Appendix A to Part 573—Model Privacy Form A. The Model Privacy Form...

  13. 12 CFR Appendix A to Part 573 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... opt-out form must not include any content of the model form. (1) Joint accountholder. Only... 12 Banks and Banking 6 2012-01-01 2012-01-01 false Model Privacy Form A Appendix A to Part 573... INFORMATION Pt. 573, App. A Appendix A to Part 573—Model Privacy Form A. The Model Privacy Form...

  14. 12 CFR Appendix A to Part 573 - Model Privacy Form

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... opt-out form must not include any content of the model form. (1) Joint accountholder. Only... 12 Banks and Banking 6 2014-01-01 2012-01-01 true Model Privacy Form A Appendix A to Part 573... INFORMATION Pt. 573, App. A Appendix A to Part 573—Model Privacy Form A. The Model Privacy Form...

  15. 12 CFR Appendix A to Part 40 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... must not include any content of the model form. (1) Joint accountholder. Only institutions that provide... 12 Banks and Banking 1 2011-01-01 2011-01-01 false Model Privacy Form A Appendix A to Part 40... INFORMATION Pt. 40, App. A Appendix A to Part 40—Model Privacy Form A. The Model Privacy Form...

  16. 16 CFR Appendix A to Part 313 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... opt-out form must not include any content of the model form. (1) Joint accountholder. Only... 16 Commercial Practices 1 2013-01-01 2013-01-01 false Model Privacy Form A Appendix A to Part 313... FINANCIAL INFORMATION Pt. 313, App. A Appendix A to Part 313—Model Privacy Form A. The Model Privacy...

  17. Modeling and Recovery of Iron (Fe) from Red Mud by Coal Reduction

    NASA Astrophysics Data System (ADS)

    Zhao, Xiancong; Li, Hongxu; Wang, Lei; Zhang, Lifeng

    Recovery of Fe from red mud has been studied using statistically designed experiments. The effects of three factors, namely: reduction temperature, reduction time and proportion of additive on recovery of Fe have been investigated. Experiments have been carried out using orthogonal central composite design and factorial design methods. A model has been obtained through variance analysis at 92.5% confidence level.

  18. Resolving and modeling the effects of Fe and Mn redox cycling on trace metal behavior in a seasonally anoxic lake

    NASA Astrophysics Data System (ADS)

    Hamilton-Taylor, J.; Smith, E. J.; Davison, W.; Sugiyama, M.

    2005-04-01

    Vertical profiles of the dissolved and particulate (>0.45 μm) concentrations of Fe, Mn, Co, Ni, Cu, Pb, Al and Ba were determined on two occasions (14 and 22 August 1996) during summer stratification in a seasonally anoxic lake (Esthwaite Water, UK). The results were combined with contemporaneous in situ measurements of water-column remobilization of the metals from settling particles at the base of the suboxic zone and other ancillary measurements. The combined data were interpreted with the aid of an equilibrium speciation model (WHAM6), incorporating metal-humic interactions and a surface-complexation description of binding to Fe and Mn oxides. The behavior of all the metals was related in different ways to the position of the O 2-H 2S interface and to Fe and Mn redox cycling. In the region of the O 2-H 2S interface the behavior of Co and to a lesser degree Ni was dominated by Mn redox cycling. Ba behavior was dominated by the biogenic precipitation and dissolution of barite and to a lesser degree by Mn redox cycling. The behavior of Al was linked to both Mn and Fe redox cycling, although the extent of binding to the oxides and to humic substances was poised with respect to pH. Unlike the other metals, the profiles of Pb and Cu showed little variation above the dissolved sulfide maximum, but modeling indicated that binding of Pb was significant to both Mn and Fe oxides. The featureless nature of the Cu profiles in the upper part of the water column was linked to its overriding association with dissolved humic substances. Below the dissolved sulfide maximum, Co, Ni, Ba, Cu, Pb and Mn were all affected by sulfide precipitation, probably through a common association with FeS. In the case of Co, Ni, Cu and Pb, inverse relationships between the measured dissolved and particulate concentrations were attributed to the coexistence of both filterable and nonfilterable FeS particles and associated mass balance effects. The observed behavior of the metals in relation to

  19. Competitive growth of stable and metastable Fe- C- X eutectics: Part I. experiments

    NASA Astrophysics Data System (ADS)

    Magnin, P.; Kurz, W.

    1988-08-01

    The effect of small additions of Si, P, Cr, Mn, Ti, Al, and S to pure Fe-C eutectic, upon the transi-tion velocities from grey to white and white to grey cast iron, has been measured by varying the growth rate during directional solidification. As a result, it is found that alloying elements can be classified into three types: graphitizing (Si, Al, P, and S), carburizing (Cr), and “hysteretic effect” (Mn, Ti). The well-known influence of a thermal gradient (or the superheat) has been shown to af-fect only the grey-to-white transition. Growth undercoolings were measured as a function of growth rate, while the average lamellar spacings were determined from transverse sections of directionally solidified samples. A small addition of the element studied can have a marked effect upon these parameters.

  20. Development and Validation of Accident Models for FeCrAl Cladding

    SciTech Connect

    Gamble, Kyle Allan Lawrence; Hales, Jason Dean

    2016-08-01

    The purpose of this milestone report is to present the work completed in regards to material model development for FeCrAl cladding and highlight the results of applying these models to Loss of Coolant Accidents (LOCA) and Station Blackouts (SBO). With the limited experimental data available (essentially only the data used to create the models) true validation is not possible. In the absence of another alternative, qualitative comparisons during postulated accident scenarios between FeCrAl and Zircaloy-4 cladded rods have been completed demonstrating the superior performance of FeCrAl.

  1. A multiband model for SmFeAsO1-xFx

    NASA Astrophysics Data System (ADS)

    Orozco, S.; Ortiz, M. A.; Méndez-Moreno, R. M.; Murguía, G.

    2012-12-01

    A multi-band model within the BCS framework is proposed for the description of iron-based oxypnictide superconductors. A s-wave pairing symmetry and different doping values are considered. This model is used to describe some properties of the oxypnictide SmFeAsO1-x Fx superconductor. The electron-phonon coupling of the corresponding Fe in-plane breathing mode is considered. The Fe isotope effect is evaluated as function of the coupling parameter as well as other relevant parameters of the model.

  2. Two-Part and Related Regression Models for Longitudinal Data.

    PubMed

    Farewell, V T; Long, D L; Tom, B D M; Yiu, S; Su, L

    2017-03-01

    Statistical models that involve a two-part mixture distribution are applicable in a variety of situations. Frequently, the two parts are a model for the binary response variable and a model for the outcome variable that is conditioned on the binary response. Two common examples are zero-inflated or hurdle models for count data and two-part models for semicontinuous data. Recently, there has been particular interest in the use of these models for the analysis of repeated measures of an outcome variable over time. The aim of this review is to consider motivations for the use of such models in this context and to highlight the central issues that arise with their use. We examine two-part models for semicontinuous and zero-heavy count data, and we also consider models for count data with a two-part random effects distribution.

  3. The effectiveness of FE model for increasing accuracy in stretch forming simulation of aircraft skin panels

    NASA Astrophysics Data System (ADS)

    Kono, A.; Yamada, T.; Takahashi, S.

    2013-12-01

    In the aerospace industry, stretch forming has been used to form the outer surface parts of aircraft, which are called skin panels. Empirical methods have been used to correct the springback by measuring the formed panels. However, such methods are impractical and cost prohibitive. Therefore, there is a need to develop simulation technologies to predict the springback caused by stretch forming [1]. This paper reports the results of a study on the influences of the modeling conditions and parameters on the accuracy of an FE analysis simulating the stretch forming of aircraft skin panels. The effects of the mesh aspect ratio, convergence criteria, and integration points are investigated, and better simulation conditions and parameters are proposed.

  4. Application of damping mechanism model and stacking fault probability in Fe-Mn alloy

    SciTech Connect

    Huang, S.K.; Wen, Y.H.; Li, N. Teng, J.; Ding, S.; Xu, Y.G.

    2008-06-15

    In this paper, the damping mechanism model of Fe-Mn alloy was analyzed using dislocation theory. Moreover, as an important parameter in Fe-Mn based alloy, the effect of stacking fault probability on the damping capacity of Fe-19.35Mn alloy after deep-cooling or tensile deformation was also studied. The damping capacity was measured using reversal torsion pendulum. The stacking fault probability of {gamma}-austenite and {epsilon}-martensite was determined by means of X-ray diffraction (XRD) profile analysis. The microstructure was observed using scanning electronic microscope (SEM). The results indicated that with the strain amplitude increasing above a critical value, the damping capacity of Fe-19.35Mn alloy increased rapidly which could be explained using the breakaway model of Shockley partial dislocations. Deep-cooling and suitable tensile deformation could improve the damping capacity owning to the increasing of stacking fault probability of Fe-19.35Mn alloy.

  5. Bayesian nonlinear structural FE model and seismic input identification for damage assessment of civil structures

    NASA Astrophysics Data System (ADS)

    Astroza, Rodrigo; Ebrahimian, Hamed; Li, Yong; Conte, Joel P.

    2017-09-01

    A methodology is proposed to update mechanics-based nonlinear finite element (FE) models of civil structures subjected to unknown input excitation. The approach allows to jointly estimate unknown time-invariant model parameters of a nonlinear FE model of the structure and the unknown time histories of input excitations using spatially-sparse output response measurements recorded during an earthquake event. The unscented Kalman filter, which circumvents the computation of FE response sensitivities with respect to the unknown model parameters and unknown input excitations by using a deterministic sampling approach, is employed as the estimation tool. The use of measurement data obtained from arrays of heterogeneous sensors, including accelerometers, displacement sensors, and strain gauges is investigated. Based on the estimated FE model parameters and input excitations, the updated nonlinear FE model can be interrogated to detect, localize, classify, and assess damage in the structure. Numerically simulated response data of a three-dimensional 4-story 2-by-1 bay steel frame structure with six unknown model parameters subjected to unknown bi-directional horizontal seismic excitation, and a three-dimensional 5-story 2-by-1 bay reinforced concrete frame structure with nine unknown model parameters subjected to unknown bi-directional horizontal seismic excitation are used to illustrate and validate the proposed methodology. The results of the validation studies show the excellent performance and robustness of the proposed algorithm to jointly estimate unknown FE model parameters and unknown input excitations.

  6. Comparison of the ICRP and MIRD models for Fe metabolism in man.

    PubMed

    Johnson, J R; Dunford, D W

    1985-08-01

    A task group of the Medical Internal Radiation Dose (MIRD) Committee has recently published a model of Fe metabolism in man. This model was developed to calculate doses from radioiron injected for medical diagnostic purposes. It is a compartment model with recirculating Fe exchanging between plasma and extracellular fluids, tissue storage compartments, bone marrow and red blood cells (RBC). It is a first order model with the exception of Fe in the RBC compartment, which is assumed to retain Fe for 120 days, at which time the Fe returns to the extracellular fluid compartment. By contrast, the International Commission on Radiological Protection (ICRP) model is a "once through" first order compartment model, with the compartments represented by organs (spleen, liver and other soft tissue) rather than physiological compartments as in the MIRD model. Both of these models have been implemented in the computer code GENMOD which contains the ICRP recommended lung and gastrointestinal tract models and which is used at the Chalk River Nuclear Laboratories to calculate doses, excretion rates, derived investigation levels, etc. The results of calculations using these models have been compared to see if the much less sophisticated ICRP model was adequate for radiation protection purposes. It was found that the effective dose per unit intake of radioiron was higher for the MIRD model and urinary excretion rates following an exposure were considerably different. It is concluded that the ICRP model should not be used in dosimetry calculations, or for comparing monitoring results to model calculations.

  7. Reconstitution of [Fe]-hydrogenase using model complexes

    NASA Astrophysics Data System (ADS)

    Shima, Seigo; Chen, Dafa; Xu, Tao; Wodrich, Matthew D.; Fujishiro, Takashi; Schultz, Katherine M.; Kahnt, Jörg; Ataka, Kenichi; Hu, Xile

    2015-12-01

    [Fe]-Hydrogenase catalyses the reversible hydrogenation of a methenyltetrahydromethanopterin substrate, which is an intermediate step during the methanogenesis from CO2 and H2. The active site contains an iron-guanylylpyridinol cofactor, in which Fe2+ is coordinated by two CO ligands, as well as an acyl carbon atom and a pyridinyl nitrogen atom from a 3,4,5,6-substituted 2-pyridinol ligand. However, the mechanism of H2 activation by [Fe]-hydrogenase is unclear. Here we report the reconstitution of [Fe]-hydrogenase from an apoenzyme using two FeGP cofactor mimics to create semisynthetic enzymes. The small-molecule mimics reproduce the ligand environment of the active site, but are inactive towards H2 binding and activation on their own. We show that reconstituting the enzyme using a mimic that contains a 2-hydroxypyridine group restores activity, whereas an analogous enzyme with a 2-methoxypyridine complex was essentially inactive. These findings, together with density functional theory computations, support a mechanism in which the 2-hydroxy group is deprotonated before it serves as an internal base for heterolytic H2 cleavage.

  8. Modeling Study of Formation Mechanisms of Thermosphere Fe Layers in Antarctica

    NASA Astrophysics Data System (ADS)

    Zhao, J.; Chu, X.; Yu, Z.; Lin, C. Y. T.; Deng, Y.

    2016-12-01

    Thermospheric neutral Fe layers are detected in Antarctica after the University of Colorado lidar group deployed an Fe Boltzmann lidar at McMurdo. Among them, the stunning Fe layer event on 28 May 2011 with clear gravity wave downward phase progression has been recaptured numerically with a Thermosphere-Ionosphere Fe/Fe+ (TIFe) model established by Chu and Yu [2016, to be submitted] at the University of Colorado. This model confirms that the upward transport of Fe+ from lower altitudes induced by polar electric field plays an essential role in the formation of thermospheric neutral Fe layers. Thanks to the long-lasting campaign, lidar observations have revealed more Fe layer events in the thermosphere with a variety of patterns. Except for the layers possessing gravity wave signatures, there also exist layers with diffusive diurnal patterns showing both upward and downward phase progressions of Fe layers, and layers with both gravity wave signatures and the diffusive diurnal background. Recent studies suggest that the neutral upwelling induced by Joule heating could potentially be responsible for these diffusive diurnal patterns. In this work, we aim to add the Joule-heating-induced neutral upwelling into the TIFe model to test its role in these dynamical and chemical processes. This implementation can be accomplished by adding the neutral winds that are modified by Joule heating effect. Such information can be extracted from external models such as TIE-GCM (Thermosphere Ionosphere Electrodynamic General Circulation Model) and GITM (Global Ionosphere Thermosphere Model). The upward transport of Fe+ induced by polar electric field and the neutral upwelling induced by Joule heating could both lead to thermospheric Fe layers although each mechanism tends to dominant under different geo-environmental conditions. Neutral upwelling induced by Joule heating could largely explain the diffusive diurnal patterns whereas the upward transport of Fe+ induced by polar electric

  9. Modeling of iron K lines: Radiative and Auger decay data for Fe II-Fe IX

    NASA Astrophysics Data System (ADS)

    Palmeri, P.; Mendoza, C.; Kallman, T. R.; Bautista, M. A.; Meléndez, M.

    2003-10-01

    A detailed analysis of the radiative and Auger de-excitation channels of K-shell vacancy states in Fe II-Fe IX has been carried out. Level energies, wavelengths, A-values, Auger rates and fluorescence yields have been calculated for the lowest fine-structure levels populated by photoionization of the ground state of the parent ion. Different branching ratios, namely Kalpha2 /Kalpha1, Kbeta/Kalpha, KLM/KLL, KMM/KLL, and the total K-shell fluorescence yields, omegaK, obtained in the present work have been compared with other theoretical data and solid-state measurements, finding good general agreement with the latter. The Kalpha2/Kalpha1 ratio is found to be sensitive to the excitation mechanism. From these comparisons it has been possible to estimate an accuracy of ~ 10% for the present transition probabilities. Tables 3 and 4 are only available in electronic form at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsweb.u-strasbg.fr/cgi-bin/qcat?J/A+A/410/359

  10. 12 CFR Appendix B to Part 202 - Model Application Forms

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 2 2014-01-01 2014-01-01 false Model Application Forms B Appendix B to Part... CREDIT OPPORTUNITY ACT (REGULATION B) Pt. 202, App. B Appendix B to Part 202—Model Application Forms 1... appear on the creditor's form. 3. If a creditor uses an appropriate Appendix B model form, or modifies...

  11. 12 CFR Appendix B to Part 202 - Model Application Forms

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 2 2010-01-01 2010-01-01 false Model Application Forms B Appendix B to Part 202 Banks and Banking FEDERAL RESERVE SYSTEM BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM EQUAL CREDIT OPPORTUNITY ACT (REGULATION B) Pt. 202, App. B Appendix B to Part 202—Model Application Forms 1. This appendix contains five model...

  12. 12 CFR Appendix B to Part 1002 - Model Application Forms

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 8 2013-01-01 2013-01-01 false Model Application Forms B Appendix B to Part... B) Pt. 1002, App. B Appendix B to Part 1002—Model Application Forms 1. This appendix contains five... form. 3. If a creditor uses an appropriate appendix B model form, or modifies a form in accordance...

  13. 12 CFR Appendix B to Part 202 - Model Application Forms

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 2 2012-01-01 2012-01-01 false Model Application Forms B Appendix B to Part... CREDIT OPPORTUNITY ACT (REGULATION B) Pt. 202, App. B Appendix B to Part 202—Model Application Forms 1... appear on the creditor's form. 3. If a creditor uses an appropriate Appendix B model form, or modifies...

  14. 12 CFR Appendix B to Part 202 - Model Application Forms

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 2 2013-01-01 2013-01-01 false Model Application Forms B Appendix B to Part... CREDIT OPPORTUNITY ACT (REGULATION B) Pt. 202, App. B Appendix B to Part 202—Model Application Forms 1... appear on the creditor's form. 3. If a creditor uses an appropriate appendix B model form, or modifies...

  15. 12 CFR Appendix B to Part 202 - Model Application Forms

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 2 2011-01-01 2011-01-01 false Model Application Forms B Appendix B to Part... CREDIT OPPORTUNITY ACT (REGULATION B) Pt. 202, App. B Appendix B to Part 202—Model Application Forms 1... appear on the creditor's form. 3. If a creditor uses an appropriate Appendix B model form, or modifies...

  16. 12 CFR Appendix B to Part 1002 - Model Application Forms

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 8 2012-01-01 2012-01-01 false Model Application Forms B Appendix B to Part... B) Pt. 1002, App. B Appendix B to Part 1002—Model Application Forms 1. This Appendix contains five... form. 3. If a creditor uses an appropriate Appendix B model form, or modifies a form in accordance...

  17. 12 CFR Appendix B to Part 1002 - Model Application Forms

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 8 2014-01-01 2014-01-01 false Model Application Forms B Appendix B to Part... B) Pt. 1002, App. B Appendix B to Part 1002—Model Application Forms 1. This appendix contains five... form. 3. If a creditor uses an appropriate appendix B model form, or modifies a form in accordance...

  18. 12 CFR Appendix A to Part 213 - Model Forms

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 2 2011-01-01 2011-01-01 false Model Forms A Appendix A to Part 213 Banks and Banking FEDERAL RESERVE SYSTEM BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM CONSUMER LEASING (REGULATION M) Pt. 213, App. A Appendix A to Part 213—Model Forms A-1Model Open-End or Finance Vehicle Lease...

  19. REVIEW OF INDOOR EMISSION SOURCE MODELS: PART 2. PARAMETER ESTIMATION

    EPA Science Inventory

    This review consists of two sections. Part I provides an overview of 46 indoor emission source models. Part 2 (this paper) focuses on parameter estimation, a topic that is critical to modelers but has never been systematically discussed. A perfectly valid model may not be a usefu...

  20. 12 CFR Appendix A to Part 716 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... opt-out form must not include any content of the model form. (1) Joint accountholder. Only... 12 Banks and Banking 7 2012-01-01 2012-01-01 false Model Privacy Form A Appendix A to Part 716... CONSUMER FINANCIAL INFORMATION Pt. 716, App. A Appendix A to Part 716—Model Privacy Form A.The...

  1. 12 CFR Appendix A to Part 332 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... model form. (1) Joint accountholder. Only institutions that provide their joint accountholders the... 12 Banks and Banking 4 2011-01-01 2011-01-01 false Model Privacy Form A Appendix A to Part 332... PRIVACY OF CONSUMER FINANCIAL INFORMATION Pt. 332, App. A Appendix A to Part 332—Model Privacy Form A....

  2. 12 CFR Appendix A to Part 216 - Model Privacy Form

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... model form. (1) Joint accountholder. Only institutions that provide their joint accountholders the... 12 Banks and Banking 2 2014-01-01 2014-01-01 false Model Privacy Form A Appendix A to Part 216... CONSUMER FINANCIAL INFORMATION (REGULATION P) Pt. 216, App. A Appendix A to Part 216—Model Privacy Form...

  3. 12 CFR Appendix A to Part 332 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... model form. (1) Joint accountholder. Only institutions that provide their joint accountholders the... 12 Banks and Banking 5 2012-01-01 2012-01-01 false Model Privacy Form A Appendix A to Part 332... PRIVACY OF CONSUMER FINANCIAL INFORMATION Pt. 332, App. A Appendix A to Part 332—Model Privacy Form A....

  4. 12 CFR Appendix A to Part 716 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... opt-out form must not include any content of the model form. (1) Joint accountholder. Only... 12 Banks and Banking 7 2013-01-01 2013-01-01 false Model Privacy Form A Appendix A to Part 716... CONSUMER FINANCIAL INFORMATION Pt. 716, App. A Appendix A to Part 716—Model Privacy Form A.The...

  5. 12 CFR Appendix A to Part 216 - Model Privacy Form

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... model form. (1) Joint accountholder. Only institutions that provide their joint accountholders the... 12 Banks and Banking 2 2010-01-01 2010-01-01 false Model Privacy Form A Appendix A to Part 216... CONSUMER FINANCIAL INFORMATION (REGULATION P) Pt. 216, App. A Appendix A to Part 216—Model Privacy Form...

  6. 12 CFR Appendix A to Part 216 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... model form. (1) Joint accountholder. Only institutions that provide their joint accountholders the... 12 Banks and Banking 2 2013-01-01 2013-01-01 false Model Privacy Form A Appendix A to Part 216... CONSUMER FINANCIAL INFORMATION (REGULATION P) Pt. 216, App. A Appendix A to Part 216—Model Privacy Form...

  7. 12 CFR Appendix A to Part 216 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... model form. (1) Joint accountholder. Only institutions that provide their joint accountholders the... 12 Banks and Banking 2 2011-01-01 2011-01-01 false Model Privacy Form A Appendix A to Part 216... CONSUMER FINANCIAL INFORMATION (REGULATION P) Pt. 216, App. A Appendix A to Part 216—Model Privacy Form...

  8. 12 CFR Appendix A to Part 716 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... opt-out form must not include any content of the model form. (1) Joint accountholder. Only... 12 Banks and Banking 6 2011-01-01 2011-01-01 false Model Privacy Form A Appendix A to Part 716... CONSUMER FINANCIAL INFORMATION Pt. 716, App. A Appendix A to Part 716—Model Privacy Form A.The...

  9. The bonding of FeN2, FeCO, and Fe2N2 - Model systems for side-on bonding of CO and N2

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Pettersson, Lars G. M.; Siegbahn, Per E. M.

    1987-01-01

    Qualitative calculations are performed to elucidate the nature of the side-on interaction of both N2 and CO with a single Fe atom. The systems are found to be quite similar, with bonding leading to an increase in the CO or N2 bond length and a decrease in the vibrational frequency. The CO or N2 stretching modes lead to a large dipole derivative along the metal-ligand bond axis. The populations show an almost identical, large donation from the Fe 3d orbitals into the CO or N2 Pi-asterisk. The larger system Fe2N2 is then considered, with the N2 bridging the Fe2, both parallel and perpendicular to the Fe2 bond axis for two different Fe-Fe distances. For FeN2, the shift in the observed N2 frequency is smaller than observed for the alpha state of N2/Fe(111). The shift in the N2 vibrational frequency increases when the N2 interacts with two Fe atoms, either at the Fe-Fe nearest neighbor distance or at the first layer Fe-Fe distance, when the side-on N2 axis is oriented perpendicular to an Fe-Fe bond.

  10. Thermodynamic and kinetic modeling of grain boundary equilibrium segregation of P in α-Fe

    DOE PAGES

    Yang, Y.; Chen, S. -L.

    2017-04-18

    Phosphorus is a primary contributor to interface fracture and embrittlement in steels because of its strong segregation tendency at grain boundaries (GBs). The lack of consistency in literature data imposes great difficulties in performing segregation modeling that is compatible with both the Langmuir-Mclean segregation theory and the thermodynamic description of the Bcc(Fe,P) phase. Our work carefully evaluated experimental data for phosphorus segregation at GBs in -Fe and provided a new formula for converting the auger electron spectroscopy (AES) peak height ratio to GBs. Furthermore, based on newly assessed literature data, this work proposes that the major driving force for phosphorusmore » segregation is the formation of Fe3P-type clusters at GBs, which is supported not only by the almost equivalent Gibbs energy of _Fe using the Bcc(Fe,P) substitutional model and the Bcc(Fe,Fe3P, P) associate model, but also by the good agreement between thermodynamic/kinetic modeling results and experimental data.« less

  11. 12 CFR Appendix to Part 1016 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 8 2013-01-01 2013-01-01 false Model Privacy Form Appendix to Part 1016 Banks... (REGULATION P) Pt. 1016, App. Appendix to Part 1016—Model Privacy Form A. The Model Privacy Form ER21DE11.058.... How the Model Privacy Form Is Used (a) The model form may be used, at the option of a...

  12. 12 CFR Appendix to Part 1016 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 8 2012-01-01 2012-01-01 false Model Privacy Form Appendix to Part 1016 Banks... (REGULATION P) Pt. 1016, App. Appendix to Part 1016—Model Privacy Form A. The Model Privacy Form ER21DE11.058.... How the Model Privacy Form Is Used (a) The model form may be used, at the option of a...

  13. A Minimal Two-band Model for the Superconducting Fe-pnictides

    SciTech Connect

    Raghu, S.

    2010-03-25

    Following the discovery of the Fe-pnictide superconductors, LDA band structure calculations showed that the dominant contributions to the spectral weight near the Fermi energy came from the Fe 3d orbitals. The Fermi surface is characterized by two hole surfaces around the {Lambda} point and two electron surfaces around the M point of the 2 Fe/cell Brillouin zone. Here, we describe a 2-band model that reproduces the topology of the LDA Fermi surface and exhibits both ferromagnetic and q = ({pi}, 0) spin density wave (SDW) fluctuations. We argue that this minimal model contains the essential low energy physics of these materials.

  14. Solar box-cooker: Part 1-modeling

    SciTech Connect

    Thulasi Das, T.C. ); Karmakar, S. ); Rao, D.P. )

    1994-03-01

    Thermal models for the solar box-cookers loaded with one, two, or four vessels have been presented. The method of Taha and Eldighidy has been utilized to estimate the enhanced solar irradiance on the cooker due to the flat reflector fitted to the cooker. The coupling of the Taha and Eldighidy method with the thermal models yielded the models for the box-cookers. A great many transfer coefficients and view factors are required as the model inputs. The methods for their estimation are given. Analysis of the transfer processes, computer simulation of the cooker, and experimental data on some of the coefficients, which are peculiar to the cooker and not available in the literature are presented in the companion paper.

  15. Microplastics elutriation system. Part A: Numerical modeling.

    PubMed

    Kedzierski, Mikaël; Le Tilly, Véronique; Bourseau, Patrick; Bellegou, Hervé; César, Guy; Sire, Olivier; Bruzaud, Stéphane

    2017-06-30

    The elutriation process has shown its efficiency to extract microplastics from sand and began to spread in the scientific community. This extraction technic requires knowing with accuracy the extraction velocities of particles. This study aims to test whether numerical modeling could help to calculate these velocities. From hydrodynamic equations, a numerical model has been developed and the outputs are compared to experimental extraction data. The results show, for the calculated velocities, the experimental plastic extraction yields will be higher than 90% for <10% of sand contamination. The model also allows determining that, with the actual protocol, the maximum plastic density which can be extracted is about 1450kg·m(-3) whereas the detrimental resuspension, which may occur during the column filling step, is highlighted. From model calculations, it arises that changes in the column dimensioning and the protocol operations need to be considered. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Model assessment of protective barriers: Part 3

    SciTech Connect

    Fayer, M.J.; Rockhold, M.L.; Holford, D.J.

    1992-02-01

    Radioactive waste exists at the US Department of Energy's (DOE's) Hanford Site in a variety of locations, including subsurface grout and tank farms, solid waste burial grounds, and contaminated soil sites. Some of these waste sites may need to be isolated from percolating water to minimize the potential for transport of the waste to the ground water, which eventually discharges to the Columbia River. Multilayer protective barriers have been proposed as a means of limiting the flow of water through the waste sites (DOE 1987). A multiyear research program (managed jointly by Pacific Northwest Laboratory (PNL) and Westinghouse Hanford Company for the DOE) is aimed at assessing the performance of these barriers. One aspect of this program involves the use of computer models to predict barrier performance. Three modeling studies have already been conducted and a test plan was produced. The simulation work reported here was conducted by PNL and extends the previous modeling work. The purpose of this report are to understand phenomena that have been observed in the field and to provide information that can be used to improve hydrologic modeling of the protective barrier. An improved modeling capability results in better estimates of barrier performance. Better estimates can be used to improve the design of barriers and the assessment of their long-term performance.

  17. Comparison of an inhomogeneous orthotropic and isotropic material models used for FE analyses.

    PubMed

    Baca, Vaclav; Horak, Zdenek; Mikulenka, Petr; Dzupa, Valer

    2008-09-01

    Finite element (FE) analysis has been widely used to study the behaviour of bone or implants in many clinical applications. One of the main factors in analyses is the realistic behaviour of the bone model, because the behaviour of the bone is strongly dependent on a realistic bone material property assignment. The objective of this study was to compare isotropic and orthotropic inhomogeneous material models used for FE analyses of the "global" proximal femur and "small" specimens of the bone (cancellous and cortical). Our hypothesis was that realistic material property assignment (orthotropy) is very important for the FE analyses of small bone specimens, whereas in global FE analyses of the proximal femur, this assignment can be omitted, if the inhomogeneous material model was used. The three-dimensional geometry of the "global" proximal femur was reconstructed using CT scans of a cadaveric femur. This model was implemented into an FE simulation tool and various bone material properties, dependant on bone density, were assigned to each element in the models. The "small" specimens of cortical and cancellous bone were created in the same way as the model of the proximal femur. The results obtained from FE analyses support our above described hypothesis.

  18. Mechanical properties of neutron-irradiated model and commercial FeCrAl alloys

    DOE PAGES

    Field, Kevin G.; Briggs, Samuel A.; Sridharan, Kumar; ...

    2017-03-28

    The development and understanding of the mechanical properties of neutron-irradiated FeCrAl alloys is increasingly a critical need as these alloys continue to become more mature for nuclear reactor applications. This study focuses on the mechanical properties of model FeCrAl alloys and of a commercial FeCrAl alloy neutron-irradiated to up to 13.8 displacements per atom (dpa) at irradiation temperatures between 320 and 382 °C. Tensile tests were completed at room temperature and at 320 °C, and a subset of fractured tensile specimens was examined by scanning electron microscopy. Results showed typical radiation hardening and embrittlement indicative of high chromium ferritic alloysmore » with strong chromium composition dependencies at lower doses. At and above 7.0 dpa, the mechanical properties saturated for both the commercial and model FeCrAl alloys, although brittle cleavage fracture was observed at the highest dose in the model FeCrAl alloy with the highest chromium content (18 wt %). Finally, the results suggest the composition and microstructure of FeCrAl alloys plays a critical role in the mechanical response of FeCrAl alloys irradiated near temperatures relevant to light water reactors.« less

  19. Mechanical properties of neutron-irradiated model and commercial FeCrAl alloys

    NASA Astrophysics Data System (ADS)

    Field, Kevin G.; Briggs, Samuel A.; Sridharan, Kumar; Howard, Richard H.; Yamamoto, Yukinori

    2017-06-01

    The development and understanding of the mechanical properties of neutron-irradiated FeCrAl alloys is increasingly a critical need as these alloys continue to become more mature for nuclear reactor applications. This study focuses on the mechanical properties of model FeCrAl alloys and of a commercial FeCrAl alloy neutron-irradiated to up to 13.8 displacements per atom (dpa) at irradiation temperatures between 320 and 382 °C. Tensile tests were completed at room temperature and at 320 °C, and a subset of fractured tensile specimens was examined by scanning electron microscopy. Results showed typical radiation hardening and embrittlement indicative of high chromium ferritic alloys with strong chromium composition dependencies at lower doses. At and above 7.0 dpa, the mechanical properties saturated for both the commercial and model FeCrAl alloys, although brittle cleavage fracture was observed at the highest dose in the model FeCrAl alloy with the highest chromium content (18 wt %). The results suggest the composition and microstructure of FeCrAl alloys plays a critical role in the mechanical response of FeCrAl alloys irradiated near temperatures relevant to light water reactors.

  20. Multistage growth of Fe-Mg-carpholite and Fe-Mg-chloritoid, from field evidence to thermodynamic modelling

    NASA Astrophysics Data System (ADS)

    Pourteau, Amaury; Bousquet, Romain; Vidal, Olivier; Plunder, Alexis; Duesterhoeft, Erik; Candan, Osman; Oberhänsli, Roland

    2015-04-01

    We provide new insights into the prograde evolution of HP/LT meta-sedimentary rocks on the basis of detailed petrologic examination, element-partitioning analysis, and thermodynamic modelling of well-preserved Fe-Mg-carpholite- and chloritoid-bearing rocks from the Afyon zone (Anatolia). Study samples, stemming from three different areas of the metamorphic belt, include typical quartz-carpholite veins as well as quartz-free and quartz-bearing phyllites. All samples exhibit multiple stages of carpholite, whereas zoning was until now rarely documented in this type of rocks. We document continuous, and discontinuous compositional (ferro-magnesian substitution) zoning of carpholite (overall XMg = 0.27-0.73) and chloritoid (overall XMg = 0.07-0.30), as well as clear equilibrium, and disequilibrium (i.e. reaction-related) textures involving carpholite and chloritoid, which consistently account for the consistent enrichment in Mg of both minerals through time, and the progressive replacement of carpholite by chloritoid. Mg/Fe distribution coefficients calculated between carpholite and chloritoid vary widely within samples (2.2-20.0). Among this range, only values of 7-11 correlate with equilibrium textures, in agreement with data from the literature. Equilibrium phase diagrams for (NaK)FMASH rock compositions are calculated using a newly modified thermodynamic dataset, including most recent data for carpholite, chloritoid, chlorite, and white mica, as well as further refinements for Fe-carpholite, and both chloritoid end-members, as required to reproduce accurately petrologic observations (phase relations, experimental constraints, Mg/Fe partitioning). Modelling reveals that Mg/Fe partitioning between carpholite and chloritoid is greatly sensitive to temperature, and calls for a future evaluation of possible use as a thermometer, valid for blueschist-facies conditions, which has so far been missing. In addition, calculations show significant effective bulk composition

  1. Astronaut Bone Medical Standards Derived from Finite Element (FE) Models of QCT Scans from Population Studies

    NASA Technical Reports Server (NTRS)

    Sibonga, J. D.; Feiveson, A. H.

    2014-01-01

    This work was accomplished in support of the Finite Element [FE] Strength Task Group, NASA Johnson Space Center [JSC], Houston, TX. This group was charged with the task of developing rules for using finite-element [FE] bone-strength measures to construct operating bands for bone health that are relevant to astronauts following exposure to spaceflight. FE modeling is a computational tool used by engineers to estimate the failure loads of complex structures. Recently, some engineers have used this tool to characterize the failure loads of the hip in population studies that also monitored fracture outcomes. A Directed Research Task was authorized in July, 2012 to investigate FE data from these population studies to derive these proposed standards of bone health as a function of age and gender. The proposed standards make use of an FE-based index that integrates multiple contributors to bone strength, an expanded evaluation that is critical after an astronaut is exposed to spaceflight. The current index of bone health used by NASA is the measurement of areal BMD. There was a concern voiced by a research and clinical advisory panel that the sole use of areal BMD would be insufficient to fully evaluate the effects of spaceflight on the hip. Hence, NASA may not have a full understanding of fracture risk, both during and after a mission, and may be poorly estimating in-flight countermeasure efficacy. The FE Strength Task Group - composed of principal investigators of the aforementioned population studies and of FE modelers -donated some of its population QCT data to estimate of hip bone strength by FE modeling for this specific purpose. Consequently, Human Health Countermeasures [HHC] has compiled a dataset of FE hip strengths, generated by a single FE modeling approach, from human subjects (approx.1060) with ages covering the age range of the astronauts. The dataset has been analyzed to generate a set of FE strength cutoffs for the following scenarios: a) Qualify an

  2. High-resolution measurements, line identification, and spectral modeling of K-alpha transitions in Fe XVIII-Fe XXV

    NASA Technical Reports Server (NTRS)

    Beiersdorfer, P.; Phillips, T.; Jacobs, V. L.; Hill, K. W.; Bitter, M.; Von Goeler, S.; Kahn, S. M.

    1993-01-01

    A detailed analysis of the iron K-alpha emission spectrum covering the wavelength region from 1.840 to 1.940 A is presented. Measurements are made with a high-resolution Bragg crystal spectrometer on the Princeton Large Torus (PLT) tokamak for plasma conditions which closely resemble those of solar flares. A total of 40 features are identified, consisting of either single or multiple lines from eight charge states in iron, Fe XVIII - Fe XXV, and their wavelengths are determined with an accuracy of 0.1-0.4 mA. Many of these features are identified for the first time. In the interpretation of our observations we rely on model calculations that determine the ionic species abundances from electron density and temperature profiles measured independently with nonspectroscopic techniques and that incorporate theoretical collisional excitation and dielectronic recombination rates resulting in the excitation of the 1s2sr2ps configurations. The model calculations also include the effect of diffusive ion transport. Good overall agreement between the model calculations and the observations is obtained, which gives us confidence in our line identifications and spectral modeling capabilities. The results are compared with earlier analyses of the K-alpha emission from the Sun.

  3. High-resolution measurements, line identification, and spectral modeling of K-alpha transitions in Fe XVIII-Fe XXV

    NASA Technical Reports Server (NTRS)

    Beiersdorfer, P.; Phillips, T.; Jacobs, V. L.; Hill, K. W.; Bitter, M.; Von Goeler, S.; Kahn, S. M.

    1993-01-01

    A detailed analysis of the iron K-alpha emission spectrum covering the wavelength region from 1.840 to 1.940 A is presented. Measurements are made with a high-resolution Bragg crystal spectrometer on the Princeton Large Torus (PLT) tokamak for plasma conditions which closely resemble those of solar flares. A total of 40 features are identified, consisting of either single or multiple lines from eight charge states in iron, Fe XVIII - Fe XXV, and their wavelengths are determined with an accuracy of 0.1-0.4 mA. Many of these features are identified for the first time. In the interpretation of our observations we rely on model calculations that determine the ionic species abundances from electron density and temperature profiles measured independently with nonspectroscopic techniques and that incorporate theoretical collisional excitation and dielectronic recombination rates resulting in the excitation of the 1s2sr2ps configurations. The model calculations also include the effect of diffusive ion transport. Good overall agreement between the model calculations and the observations is obtained, which gives us confidence in our line identifications and spectral modeling capabilities. The results are compared with earlier analyses of the K-alpha emission from the Sun.

  4. Development of Simultaneous Corrosion Barrier and Optimized Microstructure in FeCrAl Heat-Resistant Alloy for Energy Applications. Part 1: The Protective Scale

    NASA Astrophysics Data System (ADS)

    Pimentel, G.; Aranda, M. M.; Chao, J.; González-Carrasco, J. L.; Capdevila, C.

    2015-09-01

    Coarse-grained Fe-based oxide dispersion-strengthened (ODS) steels are a class of advanced materials for combined cycle gas turbine systems to deal with operating temperatures and pressures of around 1100°C and 15-30 bar in aggressive environments, which would increase biomass energy conversion efficiencies up to 45% and above. This two-part paper reports the possibility of the development of simultaneous corrosion barrier and optimized microstructure in a FeCrAl heat-resistant alloy for energy applications. The first part reports the mechanism of generating a dense, self-healing α-alumina layer by thermal oxidation, during a heat treatment that leads to a coarse-grained microstructure with a potential value for high-temperature creep resistance in a FeCrAl ODS ferritic alloy, which will be described in more detail in the second part.

  5. Integrating O/S models during conceptual design, part 2

    NASA Technical Reports Server (NTRS)

    Ebeling, Charles E.

    1994-01-01

    This report documents the procedures for utilizing and maintaining the Reliability & Maintainability Model (RAM) developed by the University of Dayton for the National Aeronautics and Space Administration (NASA) Langley Research Center (LaRC) under NASA research grant NAG-1-1327. The purpose of the grant is to provide support to NASA in establishing operational and support parameters and costs of proposed space systems. As part of this research objective, the model described here was developed. Additional documentation concerning the development of this model may be found in Part 1 of this report. This is the 2nd part of a 3 part technical report.

  6. 12 CFR Appendix A to Part 213 - Model Forms

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 2 2010-01-01 2010-01-01 false Model Forms A Appendix A to Part 213 Banks and Banking FEDERAL RESERVE SYSTEM BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM CONSUMER LEASING (REGULATION M) Pt. 213, App. A Appendix A to Part 213—Model Forms A-1Model Open-End or Finance Vehicle Lease Disclosures A-2Model Closed-End or...

  7. Fe-Radiation-Induced Alterations in Circulating Leukocyte Populations in the ApoE Mouse Atherosclerosis Model are Temporary

    NASA Astrophysics Data System (ADS)

    Yu, Tao; Yu, Shaohua; Parks, Brian W.; Gupta, Kiran; Wu, Xing; Khaled, Saman; Chang, Polly Y.; Srivastava, Roshni; Kabarowski, Janusz H. S.; Kucik, Dennis F.

    2008-06-01

    Radiation is associated with an increased risk of heart disease and stroke, likely due in part to vascular inflammation. One model used to understand this is the apoE mouse, where gamma irradiation accelerates development of atherosclerosis. Less is known, though, about the effects of high linear energy transfer (LET) radiation, such as 56Fe, likely to be encountered by astronauts in deep space. Radiation, however, also affects leukocyte numbers. For example, whole-body 56Fe irradiation has been shown to decrease circulating B-cells and T-cells, but whether this was due to radiation of the thymus, of the bone marrow, or both was not determined. We irradiated ApoE mice with 56Fe focused to the aorta and carotids to determine how irradiation of the thymus with 56Fe affects circulating lymphocyte number, and ultimately to determine the effect of iron ion irradiation on development of atherosclerosis. We found that only T-cells were affected at 13 weeks post-irradiation, but even these recovered at 40 weeks, suggesting that effects on the immune system are limited and temporary. Analysis of atherosclerosis development is pending sacrifice and histological analysis of irradiated mice.

  8. Materials Chemistry of BaFe2As2: A Model Platform for Unconventional Superconductivity

    SciTech Connect

    Mandrus, David; Safa-Sefat, Athena; McGuire, Michael A; Sales, Brian C

    2010-01-01

    BaFe{sub 2}As{sub 2} is the parent compound of a family of unconventional superconductors with critical temperatures approaching 40 K. BaFe{sub 2}As{sub 2} is structurally simple, available as high-quality large crystals, can be both hole and electron doped, and is amenable to first-principles electronic structure calculations. BaFe{sub 2}As{sub 2} has a rich and flexible materials chemistry that makes it an ideal model platform for the study of unconventional superconductivity. The key properties of this family of materials are briefly reviewed.

  9. Modeling the thickness dependence of the magnetic phase transition temperature in thin FeRh films

    NASA Astrophysics Data System (ADS)

    Ostler, Thomas Andrew; Barton, Craig; Thomson, Thomas; Hrkac, Gino

    2017-02-01

    FeRh and its first-order phase transition can open new routes for magnetic hybrid materials and devices under the assumption that it can be exploited in ultra-thin-film structures. Motivated by experimental measurements showing an unexpected increase in the phase transition temperature with decreasing thickness of FeRh on top of MgO, we develop a computational model to investigate strain effects of FeRh in such magnetic structures. Our theoretical results show that the presence of the MgO interface results in a strain that changes the magnetic configuration which drives the anomalous behavior.

  10. Modeling of tower relief dynamics: Part 1

    SciTech Connect

    Cassata, J.R.; Dasgupta, S.; Gandhi, S.L. )

    1993-10-01

    In an environmentally responsible, safe and health-conscious design, a relief system must contain all relieving gases or vapors. The system must include treatment of these gases or vapors in a flare, scrubber or other appropriate device prior to discharge to the atmosphere. The benefit of a dynamic simulation is most significant in designing these systems. Dynamic modeling provides accurate answers to key questions which must be addressed. It identifies the design-setting relief scenario for any possible upset such as loss of reflux, power failure, loss of cooling water, fire, etc. It accurately quantifies the maximum relief rate and time dependency of the relief rates. This permits a safe relief system design that is not overly conservative.

  11. Catalytic conversion of nitrogen to ammonia by a molecular Fe model complex

    PubMed Central

    Anderson, John S.; Rittle, Jonathan; Peters, Jonas C.

    2013-01-01

    The reduction of N2 to NH3 is a requisite transformation for life.1 While it is widely appreciated that the iron-rich cofactors of nitrogenase enzymes facilitate this transformation,2-5 how they do so remains poorly understood. A central element of debate has been the exact site(s) of nitrogen coordination and reduction.6,7 The synthetic inorganic community placed an early emphasis on Mo8, because Mo was thought to be an essential element of nitrogenases3 and because pioneering work by Chatt and coworkers established that well-defined Mo model complexes could mediate the stoichiometric conversion of N2 to NH3.9 This chemical transformation can be performed in a catalytic fashion by two well-defined molecular systems that feature Mo centres.10,11 However, it is now thought that Fe is the only transition metal essential to all nitrogenases,3 and recent biochemical and spectroscopic data has implicated Fe instead of Mo as the site of N2 binding in the FeMo-cofactor.12 In this work, we describe a tris(phosphine)borane-supported Fe complex that catalyzes the reduction of N2 to NH3 under mild conditions, wherein >40% of the H+/e- equivalents are delivered to N2. Our results indicate that a single Fe site may be capable of stabilizing the various NxHy intermediates generated en route to catalytic NH3 formation. Geometric tunability at Fe imparted by a flexible Fe-B interaction in our model system appears to be important for efficient catalysis.13-15 We propose that the interstitial light C-atom recently assigned in the nitrogenase cofactor may play a similar role,16,17 perhaps by enabling a single Fe site to mediate the enzymatic catalysis via a flexible Fe-C interaction.18 PMID:24005414

  12. Modeling of radiation-induced segregation in austenitic Fe-Cr-Ni alloys

    NASA Astrophysics Data System (ADS)

    Allen, Todd Randall

    Radiation-induced segregation (RIS) was studied in Fe-Cr-Ni alloys irradiated with protons to better understand the mechanisms causing changes in grain boundary chemistry and to improve the ability to predict RIS in austenitic Fe-Cr-Ni alloys. Ni-18Cr, Ni-18Cr-9Fe, Ni-18Cr-0.08P, and Fe-20Cr-9Fe were irradiated with 3.2MeV protons at temperatures from 200sp°C to 500sp°C and to doses from 0.1 to 3 dpa. Grain boundary chemistry was measured using both Auger electron spectroscopy (AES) and scanning transmission electron microscopy with energy dispersive x-ray spectroscopy (STEM/EDS). The significant driving mechanism far segregation in Fe-Cr-Ni alloys is shown to be the inverse Kirkendall (IK) mechanism, specifically the coupling between alloying elements and the vacancy flux. The inclusion of interstitial binding effects to RIS models results in poor agreement between model predictions and segregation measurements, severely overpredicting the measured Ni enrichment and Fe depletion. Grain boundary segregation is unique for each bulk alloy composition in that the amount and the rate of segregation differs for alloys irradiated under the same conditions. Kinetic parameters must be known for each alloy to accurately predict segregation, but the kinetic parameters in Fe-Cr-Ni alloys at low temperature are not well studied. Additionally, short range ordering interactions are important in determining the segregation in all Fe-Cr-Ni alloys. Ordering enthalpies must be included in RIS models to correctly describe the segregation process. Therefore, to develop a predictive RIS model, a method for calculating diffusivities from the bulk composition that includes ordering enthalpies was developed. The Perks (IK) model has been modified to account for composition dependent segregation kinetics by calculating the migration energy using pair interaction potentials, ordering enthalpies, and the local concentration. Based on segregation measurements from seven different alloys

  13. 17 CFR Appendix A to Part 160 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 17 Commodity and Securities Exchanges 1 2013-04-01 2013-04-01 false Model Privacy Form A Appendix A to Part 160 Commodity and Securities Exchanges COMMODITY FUTURES TRADING COMMISSION PRIVACY OF... Part 160—Model Privacy Form A. The Model Privacy Form ER28DE12.003 ER28DE12.004 ER28DE12.005 ER28DE12...

  14. Reaction Mechanisms of Metals with Hydrogen Sulfide and Thiols in Model Wine. Part 2: Iron- and Copper-Catalyzed Oxidation.

    PubMed

    Kreitman, Gal Y; Danilewicz, John C; Jeffery, David W; Elias, Ryan J

    2016-05-25

    Sulfidic off-odors arising during wine production are frequently removed by Cu(II) fining. In part 1 of this study ( 10.1021/acs.jafc.6b00641 ), the reaction of H2S and thiols with Cu(II) was examined; however, the interaction of iron and copper is also known to play an important synergistic role in mediating non-enzymatic wine oxidation. The interaction of these two metals in the oxidation of H2S and thiols (cysteine, 3-sulfanylhexan-1-ol, and 6-sulfanylhexan-1-ol) was therefore examined under wine-like conditions. H2S and thiols (300 μM) were reacted with Fe(III) (100 or 200 μM) alone and in combination with Cu(II) (25 or 50 μM), and concentrations of H2S and thiols, oxygen, and acetaldehyde were monitored over time. H2S and thiols were shown to be slowly oxidized in the presence of Fe(III) alone and were not bound to Fe(III) under model wine conditions. However, Cu(II) added to model wine containing Fe(III) was quickly reduced by H2S and thiols to form Cu(I) complexes, which then rapidly reduced Fe(III) to Fe(II). Oxidation of Fe(II) in the presence of oxygen regenerated Fe(III) and completed the iron redox cycle. In addition, sulfur-derived oxidation products were observed, and the formation of organic polysulfanes was demonstrated.

  15. A marginalized two-part model for semicontinuous data.

    PubMed

    Smith, Valerie A; Preisser, John S; Neelon, Brian; Maciejewski, Matthew L

    2014-12-10

    In health services research, it is common to encounter semicontinuous data characterized by a point mass at zero followed by a right-skewed continuous distribution with positive support. Examples include health expenditures, in which the zeros represent a subpopulation of patients who do not use health services, while the continuous distribution describes the level of expenditures among health services users. Semicontinuous data are typically analyzed using two-part mixture models that separately model the probability of health services use and the distribution of positive expenditures among users. However, because the second part conditions on a non-zero response, conventional two-part models do not provide a marginal interpretation of covariate effects on the overall population of health service users and non-users, even though this is often of greatest interest to investigators. Here, we propose a marginalized two-part model that yields more interpretable effect estimates in two-part models by parameterizing the model in terms of the marginal mean. This model maintains many of the important features of conventional two-part models, such as capturing zero-inflation and skewness, but allows investigators to examine covariate effects on the overall marginal mean, a target of primary interest in many applications. Using a simulation study, we examine properties of the maximum likelihood estimates from this model. We illustrate the approach by evaluating the effect of a behavioral weight loss intervention on health-care expenditures in the Veterans Affairs health-care system.

  16. SHM-Based Probabilistic Fatigue Life Prediction for Bridges Based on FE Model Updating.

    PubMed

    Lee, Young-Joo; Cho, Soojin

    2016-03-02

    Fatigue life prediction for a bridge should be based on the current condition of the bridge, and various sources of uncertainty, such as material properties, anticipated vehicle loads and environmental conditions, make the prediction very challenging. This paper presents a new approach for probabilistic fatigue life prediction for bridges using finite element (FE) model updating based on structural health monitoring (SHM) data. Recently, various types of SHM systems have been used to monitor and evaluate the long-term structural performance of bridges. For example, SHM data can be used to estimate the degradation of an in-service bridge, which makes it possible to update the initial FE model. The proposed method consists of three steps: (1) identifying the modal properties of a bridge, such as mode shapes and natural frequencies, based on the ambient vibration under passing vehicles; (2) updating the structural parameters of an initial FE model using the identified modal properties; and (3) predicting the probabilistic fatigue life using the updated FE model. The proposed method is demonstrated by application to a numerical model of a bridge, and the impact of FE model updating on the bridge fatigue life is discussed.

  17. SHM-Based Probabilistic Fatigue Life Prediction for Bridges Based on FE Model Updating

    PubMed Central

    Lee, Young-Joo; Cho, Soojin

    2016-01-01

    Fatigue life prediction for a bridge should be based on the current condition of the bridge, and various sources of uncertainty, such as material properties, anticipated vehicle loads and environmental conditions, make the prediction very challenging. This paper presents a new approach for probabilistic fatigue life prediction for bridges using finite element (FE) model updating based on structural health monitoring (SHM) data. Recently, various types of SHM systems have been used to monitor and evaluate the long-term structural performance of bridges. For example, SHM data can be used to estimate the degradation of an in-service bridge, which makes it possible to update the initial FE model. The proposed method consists of three steps: (1) identifying the modal properties of a bridge, such as mode shapes and natural frequencies, based on the ambient vibration under passing vehicles; (2) updating the structural parameters of an initial FE model using the identified modal properties; and (3) predicting the probabilistic fatigue life using the updated FE model. The proposed method is demonstrated by application to a numerical model of a bridge, and the impact of FE model updating on the bridge fatigue life is discussed. PMID:26950125

  18. Decoupling of As and Fe release to Bangladesh groundwater under reducing conditions. Part I: Evidence from sediment profiles

    NASA Astrophysics Data System (ADS)

    Horneman, A.; van Geen, A.; Kent, D. V.; Mathe, P. E.; Zheng, Y.; Dhar, R. K.; O'Connell, S.; Hoque, M. A.; Aziz, Z.; Shamsudduha, M.; Seddique, A. A.; Ahmed, K. M.

    2004-09-01

    This study reexamines the notion that extensive As mobilization in anoxic groundwater of Bangladesh is intimately linked to the dissolution of Fe oxyhydroxides on the basis of analyses performed on a suite of freshly collected samples of aquifer material. Detailed sediment profiles extending to 40 to 70 m depth below the surface were obtained at six sites where local groundwater As concentrations were known to span a wide range. The sediment properties that were measured include (1) the proportion of Fe(II) in the Fe fraction leached in hot 1.2 N HCl, (2) diffuse spectral reflectance, and (3) magnetic susceptibility. In parallel with local concentrations of dissolved As ranging from <5 to 600 μg/L, Fe(II)/Fe ratios in shallow (gray) Holocene sands tended to gradually increase with depth from values of 0.3 to 0.5 to up to 0.9. In deeper (orange) aquifers of presumed Pleistocene age that were separated from shallow sands by a clay layer and contained <5 μg/L dissolved As, leachable Fe(II)/Fe ratios averaged ˜0.2. There was no consistent relation between sediment Fe(II)/Fe and dissolved Fe concentrations in groundwater in nearby wells. The reflectance measurements indicate a systematic linear relation (R 2 of 0.66; n = 151) between the first derivative transform of the reflectance at 520 nm and Fe(II)/Fe. The magnetic susceptibility of the shallow aquifer sands ranged from 200 to 3600 (x 10 -9 m 3/kg SI) and was linearly related (R 2 of 0.75; n = 29) to the concentrations of minerals that could be magnetically separated (0.03 to 0.79% dry weight). No systematic depth trends in magnetic susceptibility were observed within the shallow sands, although the susceptibility of deeper low-As aquifers was low (up to ˜200 × 10 -9 m 3/kg SI). This set of observations, complemented by incubation results described in a companion paper by van Geen et al. (this volume), suggests that the release of As is linked to the transformation of predominantly Fe (III) oxyhydroxide

  19. HR-pQCT-based homogenised finite element models provide quantitative predictions of experimental vertebral body stiffness and strength with the same accuracy as μFE models.

    PubMed

    Pahr, Dieter H; Dall'Ara, Enrico; Varga, Peter; Zysset, Philippe K

    2012-01-01

    This study validated two different high-resolution peripheral quantitative computer tomography (HR-pQCT)-based finite element (FE) approaches, enhanced homogenised continuum-level (hFE) and micro-finite element (μFE) models, by comparing them with compression test results of vertebral body sections. Thirty-five vertebral body sections were prepared by removing endplates and posterior elements, scanned with HR-pQCT and tested in compression up to failure. Linear hFE and μFE models were created from segmented and grey-level CT images, and apparent model stiffness values were compared with experimental stiffness as well as strength results. Experimental and numerical apparent elastic properties based on grey-level/segmented CT images (N=35) correlated well for μFE (r2=0.748/0.842) and hFE models (r2=0.741/0.864). Vertebral section stiffness values from the linear μFE/hFE models estimated experimental ultimate apparent strength very well (r2=0.920/0.927). Calibrated hFE models were able to predict quantitatively apparent stiffness with the same accuracy as μFE models. However, hFE models needed no back-calculation of a tissue modulus or any kind of fitting and were computationally much cheaper.

  20. Structural damage identification of the highway bridge Z24 by FE model updating

    NASA Astrophysics Data System (ADS)

    Teughels, A.; De Roeck, G.

    2004-12-01

    The development of a methodology for accurate and reliable condition assessment of civil structures has become very important. The finite element (FE) model updating method provides an efficient, non-destructive, global damage identification technique, which is based on the fact that the modal parameters (eigenfrequencies and mode shapes) of the structure are affected by structural damage. In the FE model the damage is represented by a reduction of the stiffness properties of the elements and can be identified by tuning the FE model to the measured modal parameters. This paper describes an iterative sensitivity based FE model updating method in which the discrepancies in both the eigenfrequencies and unscaled mode shape data obtained from ambient tests are minimized. Furthermore, the paper proposes the use of damage functions to approximate the stiffness distribution, as an efficient approach to reduce the number of unknowns. Additionally the optimization process is made more robust by using the trust region strategy in the implementation of the Gauss-Newton method, which is another original contribution of this work. The combination of the damage function approach with the trust region strategy is a practical alternative to the pure mathematical regularization techniques such as Tikhonov approach. Afterwards the updating procedure is validated with a real application to a prestressed concrete bridge. The damage in the highway bridge is identified by updating the Young's and the shear modulus, whose distribution over the FE model are approximated by piecewise linear functions.

  1. Twin nucleation in Fe-based bcc alloys—modeling and experiments

    NASA Astrophysics Data System (ADS)

    Ojha, A.; Sehitoglu, H.; Patriarca, L.; Maier, H. J.

    2014-10-01

    We develop an analytical expression for twin nucleation stress in bcc metal and alloys considering generalized planar fault energy and the dislocations bounding the twin nucleus. We minimize the total energy to predict the twinning stress relying only on parameters that are obtained through atomistic calculations, thus excluding the need for any empirical constants. We validate the present approach by means of precise measurements of the onset of twinning in bcc Fe-50at% Cr single crystals showing excellent agreement. The experimental observations of the three activated slip systems of symmetric configuration in relation to the twinning mechanism are demonstrated via transmission electron microscopy techniques along with digital image correlation. We then confirm the validity of the model for Fe, Fe-25at% Ni and Fe-3at% V alloys compared with experiments from the literature to show general applicability.

  2. 17 CFR Appendix A to Part 160 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... must not include any content of the model form. (1) Joint accountholder. Only institutions that provide... 17 Commodity and Securities Exchanges 1 2011-04-01 2011-04-01 false Model Privacy Form A Appendix... CONSUMER FINANCIAL INFORMATION Pt. 160, App. A Appendix A to Part 160—Model Privacy Form A. The...

  3. Reaction-Based Reactive Transport Modeling of Fe(III) and U(V) Reduction

    SciTech Connect

    Burgos, William D.; Roden, Eric E.; Yeh, Gour-Tsyh

    2005-06-01

    Our new research project (started Fall 2004) was funded by a grant to The Pennsylvania State University, University of Central Florida, and The University of Alabama in the Integrative Studies Element of the NABIR Program (DE-FG04-ER63914/63915/63196). Our previous NABIR project (DE-FG02-01ER63180/63181/63182, funded within the Biotransformation Element) focused on (1) microbial reduction of Fe(III) and U(VI) individually, and concomitantly in natural sediments, (2) Fe(III) oxide surface chemistry, specifically with respect to reactions with Fe(II) and U(VI), (3) the influence of humic substances on Fe(III) and U(VI) bioreduction, and on U(VI) complexation, and (4) the development of reaction-based reactive transport biogeochemical models to numerically simulate our experimental results. The new project focuses on the development of a mechanistic understanding and quantitative models of coupled Fe(III)/U(VI) reduction in FRC Area 2 sediments. This work builds on our previous studies of microbial Fe(III) and U(VI) reduction, and is directly aligned with the Scheibe et al. NABIR FRC Field Project at Area 2.

  4. Vacancy type defect study in Fe-B-Si and Fe2O3 nanocomposites alloys by diffusion trapping model

    NASA Astrophysics Data System (ADS)

    Rathore, V.; Rathore, M. K.

    2016-05-01

    The diffusion trapping model has been employed to calculate mean lifetime of positrons (τ ¯) as a function of grain size and temperature in Fe-B-Si and Fe2O3 nanocomposites. The mechanism of positron annihilation in ferrite nanocomposite alloys has been discussed in terms of diffusion of positrons inside the grain boundaries and thermal vacancies. The decrease in τ ¯ with increase in the size of the grains is due to the fact that the density of grain boundary decreases gradually as the grain grows thus reducing the trapping centers. The calculations are done for two different temperature regions, low and high temperatures. The calculations of τ ¯ shows that at low temperature τ ¯ decreases with temperature. While the same increases with the temperature in the high temperature region. This increase in τ ¯ has been ascribed to the increase in the number of thermally generated vacancies at higher temperatures. Ferrite based alloys shows a strong segregation at grain boundaries occurs, which stabilizes the nanostructure and leads to a decrease of the grain boundary diffusivity and diffusion is closely linked with thermal defect formation. Thus, information regarding thermal vacancies concentration in nanocrystallites could be obtained from positron lifetime data.

  5. 12 CFR Appendix A to Part 233 - Model Notice

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... FUNDING OF UNLAWFUL INTERNET GAMBLING (REGULATION GG) Part 233, App. A Appendix A to Part 233—Model Notice Re: U.S. Unlawful Internet Gambling Enforcement Act Notice Dear : On , U.S. government officials informed us that your institution processed payments through our facilities for Internet...

  6. 12 CFR Appendix A to Part 233 - Model Notice

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... FUNDING OF UNLAWFUL INTERNET GAMBLING (REGULATION GG) Part 233, App. A Appendix A to Part 233—Model Notice Re: U.S. Unlawful Internet Gambling Enforcement Act Notice Dear : On , U.S. government officials informed us that your institution processed payments through our facilities for Internet...

  7. Radiation transport phenomena and modeling. Part A: Codes; Part B: Applications with examples

    SciTech Connect

    Lorence, L.J. Jr.; Beutler, D.E.

    1997-09-01

    This report contains the notes from the second session of the 1997 IEEE Nuclear and Space Radiation Effects Conference Short Course on Applying Computer Simulation Tools to Radiation Effects Problems. Part A discusses the physical phenomena modeled in radiation transport codes and various types of algorithmic implementations. Part B gives examples of how these codes can be used to design experiments whose results can be easily analyzed and describes how to calculate quantities of interest for electronic devices.

  8. Microstructure Modeling of a Ni-Fe-Based Superalloy During the Rotary Forging Process

    NASA Astrophysics Data System (ADS)

    Loyda, A.; Hernández-Muñoz, G. M.; Reyes, L. A.; Zambrano-Robledo, P.

    2016-06-01

    The microstructure evolution of Ni-Fe superalloys has a great influence on the mechanical behavior during service conditions. The rotary forging process offers an alternative to conventional bulk forming processes where the parts can be rotary forged with a fraction of the force commonly needed by conventional forging techniques. In this investigation, a numerical modeling of microstructure evolution for design and optimization of the hot forging operations has been used to manufacture a heat-resistant nickel-based superalloy. An Avrami model was implemented into finite element commercial platform DEFORM 3D to evaluate the average grain size and recrystallization during the rotary forging process. The simulations were carried out considering three initial temperatures, 980, 1000, and 1050 °C, to obtain the microstructure behavior after rotary forging. The final average grain size of one case was validated by comparing with results of previous experimental work of disk forging operation. This investigation was aimed to explore the influence of the rotary forging process on microstructure evolution in order to obtain a homogenous and refined grain size in the final component.

  9. Intramolecular iron-mediated C-H bond heterolysis with an assist of pendant base in a [FeFe]-hydrogenase model.

    PubMed

    Zheng, Dehua; Wang, Ning; Wang, Mei; Ding, Shengda; Ma, Chengbing; Darensbourg, Marcetta Y; Hall, Michael B; Sun, Licheng

    2014-12-03

    Although many metalloenzymes containing iron play a prominent role in biological C-H activation processes, to date iron-mediated C(sp(3))-H heterolysis has not been reported for synthetic models of Fe/S-metalloenzymes. In contrast, ample precedent has established that nature's design for reversible hydrogen activation by the diiron hydrogenase ([FeFe]-H2ase) active site involves multiple irons, sulfur bridges, a redox switch, and a pendant amine base, in an intricate arrangement to perform H-H heterolytic cleavage. In response to whether this strategy might be extended to C-H activation, we report that a [FeFe]-H2ase model demonstrates iron-mediated intramolecular C-H heterolytic cleavage via an agostic C-H interaction, with proton removal by a nearby pendant amine, affording Fe(II)-[Fe'(II)-CH-S] three-membered-ring products, which can be reduced back to 1 by Cp2Co in the presence of HBF4. The function of the pendant base as a proton shuttle was confirmed by the crystal structures of the N-protonated intermediate and the final deprotonated product in comparison with that of a similar but pendant-amine-free complex that does not show evidence of C-H activation. The mechanism of the process was backed up by DFT calculations.

  10. Phase-field Model for Interstitial Loop Growth Kinetics and Thermodynamic and Kinetic Models of Irradiated Fe-Cr Alloys

    SciTech Connect

    Li, Yulan; Hu, Shenyang Y.; Sun, Xin; Khaleel, Mohammad A.

    2011-06-15

    strength of interstitial loop for interstitials. In part II, we present a generic phase field model and discuss the thermodynamic and kinetic properties in phase-field models including the reaction kinetics of radiation defects and local free energy of irradiated materials. In particular, a two-sublattice thermodynamic model is suggested to describe the local free energy of alloys with irradiated defects. Fe-Cr alloy is taken as an example to explain the required thermodynamic and kinetic properties for quantitative phase-field modeling. Finally the great challenges in phase-field modeling will be discussed.

  11. Spectroscopic properties of Fe 2+ ions at tetragonal sites—Crystal field effects and microscopic modeling of spin Hamiltonian parameters for Fe 2+ ( S=2) ions in K 2FeF 4 and K 2ZnF 4

    NASA Astrophysics Data System (ADS)

    Rudowicz, C.; Piwowarska, D.

    2011-11-01

    Magnetic and spectroscopic properties of the planar antiferromagnet K 2FeF 4 are determined by the Fe 2+ ions at tetragonal sites. The two-dimensional easy-plane anisotropy exhibited by K 2FeF 4 is due to the zero field splitting (ZFS) terms arising from the orbital singlet ground state of Fe 2+ ions with the spin S=2. To provide insight into the single-ion magnetic anisotropy of K 2FeF 4, the crystal field theory and the microscopic spin Hamiltonian (MSH) approach based on the tensor method is adopted. Survey of available experimental data on the crystal field energy levels and free-ion parameters for Fe 2+ ions in K 2FeF 4 and related compounds is carried out to provide input for microscopic modeling of the ZFS parameters and the Zeeman electronic ones. The ZFS parameters are expressed in the extended Stevens notation and include contributions up to the fourth-order using as perturbation the spin-orbit and electronic spin-spin couplings within the tetragonal crystal field states of the ground 5D multiplet. Modeling of the ZFS parameters and the Zeeman electronic ones is carried out. Variation of these parameters is studied taking into account reasonable ranges of the microscopic ones, i.e. the spin-orbit and spin-spin coupling constants, and the energy level splittings, suitable for Fe 2+ ions in K 2FeF 4 and Fe 2+:K 2ZnF 4. Conversions between the ZFS parameters in the extended Stevens notation and the conventional ones are considered to enable comparison with the data of others. Comparative analysis of the MSH formulas derived earlier and our more complete ones indicates the importance of terms omitted earlier as well as the fourth-order ZFS parameters and the spin-spin coupling related contributions. The results may be useful also for Fe 2+ ions at axial symmetry sites in related systems, i.e. Fe:K 2MnF 4, Rb 2Co 1-xFe xF 4, Fe 2+:Rb 2CrCl 4, and Fe 2+:Rb 2ZnCl 4.

  12. Electronic structure of an [FeFe] hydrogenase model complex in solution revealed by X-ray absorption spectroscopy using narrow-band emission detection.

    PubMed

    Leidel, Nils; Chernev, Petko; Havelius, Kajsa G V; Schwartz, Lennart; Ott, Sascha; Haumann, Michael

    2012-08-29

    High-resolution X-ray absorption spectroscopy with narrow-band X-ray emission detection, supported by density functional theory calculations (XAES-DFT), was used to study a model complex, ([Fe(2)(μ-adt)(CO)(4)(PMe(3))(2)] (1, adt = S-CH(2)-(NCH(2)Ph)-CH(2)-S), of the [FeFe] hydrogenase active site. For 1 in powder material (1(powder)), in MeCN solution (1'), and in its three protonated states (1H, 1Hy, 1HHy; H denotes protonation at the adt-N and Hy protonation of the Fe-Fe bond to form a bridging metal hydride), relations between the molecular structures and the electronic configurations were determined. EXAFS analysis and DFT geometry optimization suggested prevailing rotational isomers in MeCN, which were similar to the crystal structure or exhibited rotation of the (CO) ligands at Fe1 (1(CO), 1Hy(CO)) and in addition of the phenyl ring (1H(CO,Ph), 1HHy(CO,Ph)), leading to an elongated solvent-exposed Fe-Fe bond. Isomer formation, adt-N protonation, and hydride binding caused spectral changes of core-to-valence (pre-edge of the Fe K-shell absorption) and of valence-to-core (Kß(2,5) emission) electronic transitions, and of Kα RIXS data, which were quantitatively reproduced by DFT. The study reveals (1) the composition of molecular orbitals, for example, with dominant Fe-d character, showing variations in symmetry and apparent oxidation state at the two Fe ions and a drop in MO energies by ~1 eV upon each protonation step, (2) the HOMO-LUMO energy gaps, of ~2.3 eV for 1(powder) and ~2.0 eV for 1', and (3) the splitting between iron d(z(2)) and d(x(2)-y(2)) levels of ~0.5 eV for the nonhydride and ~0.9 eV for the hydride states. Good correlations of reduction potentials to LUMO energies and oxidation potentials to HOMO energies were obtained. Two routes of facilitated bridging hydride binding thereby are suggested, involving ligand rotation at Fe1 for 1Hy(CO) or adt-N protonation for 1HHy(CO,Ph). XAES-DFT thus enables verification of the effects of ligand

  13. Modeling of the magnetic free energy of self-diffusion in bcc Fe

    NASA Astrophysics Data System (ADS)

    Sandberg, N.; Chang, Z.; Messina, L.; Olsson, P.; Korzhavyi, P.

    2015-11-01

    A first-principles based approach to calculating self-diffusion rates in bcc Fe is discussed with particular focus on the magnetic free energy associated with diffusion activation. First, the enthalpies and entropies of vacancy formation and migration in ferromagnetic bcc Fe are calculated from standard density functional theory methods in combination with transition state theory. Next, the shift in diffusion activation energy when going from the ferromagnetic to the paramagnetic state is estimated by averaging over random spin states. Classical and quantum mechanical Monte Carlo simulations within the Heisenberg model are used to study the effect of spin disordering on the vacancy formation and migration free energy. Finally, a quasiempirical model of the magnetic contribution to the diffusion activation free energy is applied in order to connect the current first-principles results to experimental data. The importance of the zero-point magnon energy in modeling of diffusion in bcc Fe is stressed.

  14. Multiscale calculations of dislocation bias in fcc Ni and bcc Fe model lattices

    NASA Astrophysics Data System (ADS)

    Chang, Z.; Olsson, P.; Terentyev, D.; Sandberg, N.

    2015-06-01

    In order to gain more insights on void swelling, dislocation bias is studied in this work. Molecular static simulations with empirical potentials are applied to map the dislocation-point defects interaction energies in both fcc Ni and bcc Fe model lattices. The interaction energies are then used to numerically solve the diffusion equation and obtain the dislocation bias. The importance of the dislocation core region is studied under a the temperature range 573-1173 K and the dislocation densities 1012-1015m-2 . The results show that larger dislocation bias is found in the fcc Ni than in the bcc Fe under different temperatures and dislocation densities. The anisotropic interaction energy model is used to obtain the dislocation bias and the result is compared to that obtained using the atomistic interaction model, the contribution from the core structure is then shown in both the Ni lattice and the Fe lattice.

  15. Integrating O/S models during conceptual design, part 1

    NASA Technical Reports Server (NTRS)

    Ebeling, Charles E.

    1994-01-01

    The University of Dayton is pleased to submit this report to the National Aeronautics and Space Administration (NASA), Langley Research Center, which integrates a set of models for determining operational capabilities and support requirements during the conceptual design of proposed space systems. This research provides for the integration of the reliability and maintainability (R&M) model, both new and existing simulation models, and existing operations and support (O&S) costing equations in arriving at a complete analysis methodology. Details concerning the R&M model and the O&S costing model may be found in previous reports accomplished under this grant (NASA Research Grant NAG1-1327). In the process of developing this comprehensive analysis approach, significant enhancements were made to the R&M model, updates to the O&S costing model were accomplished, and a new simulation model developed. This is the 1st part of a 3 part technical report.

  16. Three-dimensional geologic model of the southeastern Espanola Basin, Santa Fe County, New Mexico

    USGS Publications Warehouse

    Pantea, Michael P.; Hudson, Mark R.; Grauch, V.J.S.; Minor, Scott A.

    2011-01-01

    This multimedia model and report show and describe digital three-dimensional faulted surfaces and volumes of lithologic units that confine and constrain the basin-fill aquifers within the Espanola Basin of north-central New Mexico. These aquifers are the primary groundwater resource for the cities of Santa Fe and Espanola, six Pueblo nations, and the surrounding areas. The model presented in this report is a synthesis of geologic information that includes (1) aeromagnetic and gravity data and seismic cross sections; (2) lithologic descriptions, interpretations, and geophysical logs from selected drill holes; (3) geologic maps, geologic cross sections, and interpretations; and (4) mapped faults and interpreted faults from geophysical data. Modeled faults individually or collectively affect the continuity of the rocks that contain the basin aquifers; they also help define the form of this rift basin. Structure, trend, and dip data not previously published were added; these structures are derived from interpretations of geophysical information and recent field observations. Where possible, data were compared and validated and reflect the complex relations of structures in this part of the Rio Grande rift. This interactive geologic framework model can be used as a tool to visually explore and study geologic structures within the Espanola Basin, to show the connectivity of geologic units of high and low permeability between and across faults, and to show approximate dips of the lithologic units. The viewing software can be used to display other data and information, such as drill-hole data, within this geologic framework model in three-dimensional space.

  17. Fe doped TiO2-graphene nanostructures: synthesis, DFT modeling and photocatalysis

    NASA Astrophysics Data System (ADS)

    Farhangi, Nasrin; Ayissi, Serge; Charpentier, Paul A.

    2014-08-01

    In this work, Fe-doped TiO2 nanoparticles ranging from a 0.2 to 1 weight % were grown from the surface of graphene sheet templates containing -COOH functionalities using sol-gel chemistry in a green solvent, a mixture of water/ethanol. The assemblies were characterized by a variety of analytical techniques, with the coordination mechanism examined theoretically using the density functional theory (DFT). Scanning electron microscopy and transmission electron microscopy images showed excellent decoration of the Fe-doped TiO2 nanoparticles on the surface of the graphene sheets >5 nm in diameter. The surface area and optical properties of the Fe-doped photocatalysts were measured by BET, UV and PL spectrometry and compared to non-graphene and pure TiO2 analogs, showing a plateau at 0.6% Fe. Interactions between graphene and Fe-doped anatase TiO2 were also studied theoretically using the Vienna ab initio Simulation Package based on DFT. Our first-principles theoretical investigations validated the experimental findings, showing the strength in the physical and chemical adsorption between the graphene and Fe-doped TiO2. The resulting assemblies were tested for photodegradation under visible light using 17β-estradiol (E2) as a model compound, with all investigated catalysts showing significant enhancements in photocatalytic activity in the degradation of E2.

  18. Repositioning the knee joint in human body FE models using a graphics-based technique.

    PubMed

    Jani, Dhaval; Chawla, Anoop; Mukherjee, Sudipto; Goyal, Rahul; Vusirikala, Nataraju; Jayaraman, Suresh

    2012-01-01

    Human body finite element models (FE-HBMs) are available in standard occupant or pedestrian postures. There is a need to have FE-HBMs in the same posture as a crash victim or to be configured in varying postures. Developing FE models for all possible positions is not practically viable. The current work aims at obtaining a posture-specific human lower extremity model by reconfiguring an existing one. A graphics-based technique was developed to reposition the lower extremity of an FE-HBM by specifying the flexion-extension angle. Elements of the model were segregated into rigid (bones) and deformable components (soft tissues). The bones were rotated about the flexion-extension axis followed by rotation about the longitudinal axis to capture the twisting of the tibia. The desired knee joint movement was thus achieved. Geometric heuristics were then used to reposition the skin. A mapping defined over the space between bones and the skin was used to regenerate the soft tissues. Mesh smoothing was then done to augment mesh quality. The developed method permits control over the kinematics of the joint and maintains the initial mesh quality of the model. For some critical areas (in the joint vicinity) where element distortion is large, mesh smoothing is done to improve mesh quality. A method to reposition the knee joint of a human body FE model was developed. Repositions of a model from 9 degrees of flexion to 90 degrees of flexion in just a few seconds without subjective interventions was demonstrated. Because the mesh quality of the repositioned model was maintained to a predefined level (typically to the level of a well-made model in the initial configuration), the model was suitable for subsequent simulations.

  19. Inhibitory effect of aqueous extract of different parts of unripe pawpaw (Carica papaya) fruit on Fe²⁺-induced oxidative stress in rat pancreas in vitro.

    PubMed

    Oboh, Ganiyu; Olabiyi, Ayodeji A; Akinyemi, Ayodele J

    2013-09-01

    Carica papaya L. (Caricaceae) is widespread throughout tropical Africa; it is cultivated for its fruits and it is eaten in various ways. This study sought to investigate the inhibitory effect of the aqueous extract of different parts of unripe pawpaw fruit on Fe²⁺-induced lipid peroxidation in rat's pancreas in vitro. The aqueous extract of the unripe pawpaw fruit parts; peel (PG), seed (SG), flesh (FG), flesh with peel (FPG) and a combination of equal amount of all parts (CG) were prepared, the total phenolic content and the antioxidant activities of the extracts were then evaluated using various spectrophotometric methods. PG had the highest total phenol content (1.24 mg GAE/g), flavonoid content (0.63 mg QUE/g), reducing power (7.07 mg AAE/g) and Fe²⁺ chelating ability while the SG had the highest 1,1-diphenyl-2-picrylhydrazyl radical scavenging ability. Furthermore, all the extracts caused a significant decrease (p < 0.05) in the malondialdehyde contents in the pancreas with SG (IC₅₀ = 4.25 mg/mL) having the highest inhibitory effect on Fe²⁺-induced lipid peroxidation. This protective effect of the extracts on Fe²⁺-induced lipid peroxidation in rat pancreas could be attributed to their phenolic compounds and, the possible mechanism may be through their antioxidant activities. However, the effect of combination of different parts of unripe pawpaw fruit in equal amount (w/w) on the inhibition of Fe²⁺-induced lipid peroxidation in rat pancreas exhibited additive properties.

  20. Experimental Validation of Modeled Fe Opacities at Conditions Approaching the Base of the Solar Convection Zone

    NASA Astrophysics Data System (ADS)

    Nagayama, Taisuke

    2013-10-01

    Knowledge of the Sun is a foundation for other stars. However, after the solar abundance revision in 2005, standard solar models disagree with helioseismic measurements particularly at the solar convection zone base (CZB, r ~ 0 . 7 ×RSun) [Basu, et al., Physics Reports 457, 217 (2008)]. One possible explanation is an underestimate in the Fe opacity at the CZB [Bailey et al., Phys. Plasmas 16, 058101 (2009)]. Modeled opacities are important physics inputs for plasma simulations (e.g. standard solar models). However, modeled opacities are not experimentally validated at high temperatures because of three challenging criteria required for reliable opacity measurements: 1) smooth and strong backlighter, 2) plasma condition uniformity, and 3) simultaneous measurements of plasma condition and transmission. Fe opacity experiments are performed at the Sandia National Laboratories (SNL) Z-machine aiming at conditions close to those at the CZB (i.e. Te = 190 eV, ne = 1 ×1023 cm-3). To verify the quality of the experiments, it is critical to investigate how well the three requirements are satisfied. The smooth and strong backlighter is provided by the SNL Z-pinch dynamic hohlraum. Fe plasma condition is measured by mixing Mg into the Fe sample and employing Mg K-shell line transmission spectroscopy. Also, an experiment is designed and performed to measure the level of non-uniformity in the Fe plasma by mixing Al and Mg dopants on the opposite side of the Fe sample and analyzing their spectra. We will present quantitative results on these investigations as well as the comparison of the measured opacity to modeled opacities. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94AL85000.

  1. GALEN's model of parts and wholes: experience and comparisons.

    PubMed Central

    Rogers, J.; Rector, A.

    2000-01-01

    Part-whole relations play a critical role in the OpenGALEN Common Reference Model. We describe how particular characteristics of the underlying formalism have influenced GALEN's view on partonomy, and in more detail discuss how specific modelling issues have driven development of an extended set of partitive semantic links. PMID:11079977

  2. Intergenerational Educational Encounters: Part 2--Counseling Implications of the Model

    ERIC Educational Resources Information Center

    Gamliel, Tova; Reichental, Yael; Eyal, Nitza

    2007-01-01

    This second paper commences where Part 1 concluded in volume 33, number 1, 2006. The paper describes the relations reflected in the Model-of-Knowledge between all partners of the intergenerational encounters at school--children, old adults, and teachers. The Model-of-Knowledge represents a relatively balanced approach toward the generations'…

  3. Ab Initio Modeling of Fe(II) Adsorption and Interfacial Electron Transfer at Goethite (α-FeOOH) Surfaces

    SciTech Connect

    Alexandrov, Vitali Y.; Rosso, Kevin M.

    2015-01-01

    Goethite (α-FeOOH) surfaces represent one of the most ubiquitous redox-active interfaces in the environment, playing an important role in biogeochemical metal cycling and contaminant residence in the subsurface. Fe(II)-catalyzed recrystallization of goethite is a fundamental process in this context, but the proposed Fe(II)aq-Fe(III)goethite electron and iron atom exchange mechanism of recrystallization remains poorly understood at the atomic level. We examine the adsorption of aqueous Fe(II) and subsequent interfacial electron transfer (ET) between adsorbed Fe(II) and structural Fe(III) at the (110) and (021) goethite surfaces using density functional theory calculations including Hubbard U corrections (DFT+U) aided by ab initio molecular dynamics simulations. We investigate various surface sites for the adsorption of Fe2+(H2O)6 in different coordination environments. Calculated energies for adsorbed complexes at both surfaces favor monodentate complexes with reduced 4- and 5-fold coordination over higher-dentate structures and 6- fold coordination. The hydrolysis of H2O ligands is observed for some pre-ET adsorbed Fe(II) configurations. ET from the adsorbed Fe(II) into the goethite lattice is calculated to be energetically uphill always, but simultaneous proton transfer from H2O ligands of the adsorbed complexes to the surface oxygen species stabilizes post-ET states. We find that surface defects such as oxygen vacancies near the adsorption site also can stabilize post-ET states, enabling the Fe(II)aq-Fe(III)goethite interfacial electron transfer reaction implied from experiments to proceed.

  4. First polarimetric observations and modeling of the FeH F4Δ-X4Δ system

    NASA Astrophysics Data System (ADS)

    Afram, N.; Berdyugina, S. V.; Fluri, D. M.; Semel, M.; Bianda, M.; Ramelli, R.

    2007-10-01

    Context: Lines of diatomic molecules are typically much more temperature and pressure sensitive than atomic lines, which makes them ideal, complementary tools for studying cool stellar atmospheres as well as the internal structure of sunspots and starspots. The FeH F^4Δ-X^4Δ system represents such an example that exhibits in addition a large magnetic field sensitivity. However, the current theoretical descriptions of these transitions including the molecular constants involved are only based on intensity measurements because polarimetric observations have not been available so far, which limits their diagnostic value. Furthermore, the theory was optimized to reproduce energy levels and line strengths without taking the magnetic sensitivities into account. Aims: We present for the first time spectropolarimetric observations of the FeH F^4Δ-X^4Δ system measured in sunspots to investigate their diagnostic capabilities for probing solar and stellar magnetic fields. In particular, we investigate whether the current theoretical model of FeH can reproduce the observed Stokes profiles including their magnetic properties. Methods: The polarimetric observations of the FeH F^4Δ-X^4Δ system in Stokes I and V are compared with synthetic Stokes profiles modeled with radiative transfer calculations. This allows us to infer the temperature and the magnetic field strength of the observed sunspots. Results: We find that the current theory successfully reproduces the magnetic properties of a large number of lines in the FeH F^4Δ-X^4Δ system. In a few cases the observations indicate a larger Zeeman splitting than predicted by the theory. There, our observations have provided additional constraints, which allowed us to determine empirical molecular constants. Conclusions: The FeH F^4Δ-X^4Δ system is found to be a very sensitive magnetic diagnostic tool. Polarimetric data of these lines, in contrast to intensity measurements, provide us with more direct and detailed

  5. Multi-scale modeling of ferromagnetism in bcc Fe as a function of pressure and temperature

    NASA Astrophysics Data System (ADS)

    Sha, Xianwei; Cohen, R. E.

    2007-03-01

    We investigate the magnetic properties of bcc Fe as functions of pressure and temperature using multi-scale modeling techniques. We employ a first-principles fitted tight-binding total-energy model in the generalized-gradient approximation to examine bcc Fe at numerous ferromagnetic, antiferromagnetic and spin spiral states, and fit the tight-binding data to a generalized Heisenberg Hamiltonian which includes both the on-site and local exchange energy to describe the magnetic energy for any arbitrary magnetic configuration. We obtain the Curie temperature, magnetization curve, and other finite-temperature magnetic properties through extensive Monte Carlo simulations, which have been further applied to examine the influence of the magnetic fluctuations on the free energy and thermal equation of state properties of bcc Fe at high temperatures. This work was supported by US Department of Energy ASCI/ASAP subcontract to Caltech, Grant DOE W-7405-ENG-48 (to REC).

  6. Modeling of magnetic properties of polymer bonded Nd-Fe-B magnets with surface modifications

    NASA Astrophysics Data System (ADS)

    Xiao, Jun; Otaigbe, Joshua U.; Jiles, David C.

    2000-07-01

    The effects of surface modification on the magnetic properties of polymer-bonded Nd-Fe-B magnets have been studied. Two sets of Nd-Fe-B powders, coated and uncoated, were blended and compression molded with polyphenylene sulfide in isotropic form. Their magnetic properties were measured using a Helmholtz coil and a SQUID. The results showed that the effect of the coating significantly improved the irreversible loss in flux and energy product of the polymer-bonded magnets. The results have been interpreted using an isotropic model of hysteresis that takes into account energy losses. The modeling showed that the presence of soft magnetic materials in the Nd-Fe-B powders caused by oxidation reduces the interaction among magnetic particles, however, the coating treatment alters the magnetic properties by increasing the remanence of polymer-bonded magnets via increasing the interparticle coupling coefficient.

  7. Multi-view and 3D deformable part models.

    PubMed

    Pepik, Bojan; Stark, Michael; Gehler, Peter; Schiele, Bernt

    2015-11-01

    As objects are inherently 3D, they have been modeled in 3D in the early days of computer vision. Due to the ambiguities arising from mapping 2D features to 3D models, 3D object representations have been neglected and 2D feature-based models are the predominant paradigm in object detection nowadays. While such models have achieved outstanding bounding box detection performance, they come with limited expressiveness, as they are clearly limited in their capability of reasoning about 3D shape or viewpoints. In this work, we bring the worlds of 3D and 2D object representations closer, by building an object detector which leverages the expressive power of 3D object representations while at the same time can be robustly matched to image evidence. To that end, we gradually extend the successful deformable part model [1] to include viewpoint information and part-level 3D geometry information, resulting in several different models with different level of expressiveness. We end up with a 3D object model, consisting of multiple object parts represented in 3D and a continuous appearance model. We experimentally verify that our models, while providing richer object hypotheses than the 2D object models, provide consistently better joint object localization and viewpoint estimation than the state-of-the-art multi-view and 3D object detectors on various benchmarks (KITTI [2] , 3D object classes [3] , Pascal3D+ [4] , Pascal VOC 2007 [5] , EPFL multi-view cars[6] ).

  8. Accurate wavelength measurements and modeling of FeXV to FeXIX spectra recorded in high density plasmas between 13.5 to 17 A.

    SciTech Connect

    May, M; Beiersdorfer, P; Dunn, J; Jordan, N; Osterheld, A; Faenov, A; Pikuz, T; Skobelev, I; Fora, F; Bollanti, S; Lazzaro, P D; Murra, D; Reale, A; Reale, L; Tomassetti, G; Ritucci, A; Francucci, M; Martellucci, S; Petrocelli, G

    2004-09-28

    Iron spectra have been recorded from plasmas created at three different laser plasma facilities, the Tor Vergata University laser in Rome (Italy), the Hercules laser at ENEA in Frascati (Italy), and the Compact Multipulse Terawatt (COMET) laser at LLNL in California (USA). The measurements provide a means of identifying dielectronic satellite lines from FeXVI and FeXV in the vicinity of the strong 2p {yields} 3d transitions of FeXVII. About 80 {Delta}n {ge} 1 lines of FeXV (Mg-like) to FeXIX (O-like) were recorded between 13.8 to 17.1 {angstrom} with a high spectral resolution ({lambda}/{Delta}{lambda} {approx} 4000), about thirty of these lines are from FeXVI and FeXV. The laser produced plasmas had electron temperatures between 100 to 500 eV and electron densities between 10{sup 20} to 10{sup 22} cm{sup -3}. The Hebrew University Lawrence Livermore Atomic Code (HULLAC) was used to calculate the atomic structure and atomic rates for FeXV to FeXIX. HULLAC was used to calculate synthetic line intensities at T{sub e} = 200 eV and n{sub e} = 10{sup 21}cm{sup -3} for three different conditions to illustrate the role of opacity: optically thin plasmas with no excitation-autoionization/dielectronic recombination (EA/DR) contributions to the line intensities, optically thin plasmas that included EA/DR contributions to the line intensities, and optically thick plasmas (optical depth {approx} 200 {micro}m) that included EA/DR contributions to the line intensities. The optically thick simulation best reproduced the recorded spectrum from the Hercules laser. However some discrepancies between the modeling and the recorded spectra remain.

  9. Reactive Transport Modeling of Microbe-mediated Fe (II) Oxidation for Enhanced Oil Recovery

    NASA Astrophysics Data System (ADS)

    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.

  10. A functional [NiFe]-hydrogenase model compound that undergoes biologically relevant reversible thiolate protonation.

    PubMed

    Weber, Katharina; Krämer, Tobias; Shafaat, Hannah S; Weyhermüller, Thomas; Bill, Eckhard; van Gastel, Maurice; Neese, Frank; Lubitz, Wolfgang

    2012-12-26

    Two model compounds of the active site of [NiFe]-hydrogenases with an unusual {S(2)Ni(μ-S)(μ-CO)Fe(CO)(2)S}-coordination environment around the metals are reported. The neutral compound [Ni(xbsms)(μ-CO)(μ-S)Fe(CO)(2)('S')], (1) (H(2)xbsms = 1,2-bis(4-mercapto-3,3-dimethyl-2-thiabutyl)benzene) is converted to [1H][BF(4)] by reversible protonation using HBF(4)·Et(2)O. The protonation takes place at the terminal thiolate sulfur atom that is coordinated to nickel. Catalytic intermediates with a protonated terminal cysteinate were suggested for the native protein but have not yet been confirmed experimentally. [1H][BF(4)] is the first dinuclear [NiFe] model compound for such a species. Both complexes have been synthesized and characterized by X-ray crystallography, NMR-, FTIR-, and (57)Fe-Mössbauer spectroscopy as well as by electronic absorption and resonance Raman spectroscopy. The experimental results clearly show that the protonation has a significant impact on the electronic structure of the iron center, although it takes place at the nickel site. DFT calculations support the interpretation of the spectroscopic data and indicate the presence of a bonding interaction between the metal ions, which is relevant for the enzyme as well. Electrochemical experiments show that both 1 and [1H][BF(4)] are active for electrocatalytic proton reduction in aprotic solvents.

  11. FE Modelling of the Fluid-Structure-Acoustic Interaction for the Vocal Folds Self-Oscillation

    NASA Astrophysics Data System (ADS)

    Švancara, Pavel; Horáček, J.; Hrůza, V.

    The flow induced self-oscillation of the human vocal folds in interaction with acoustic processes in the simplified vocal tract model was explored by three-dimensional (3D) finite element (FE) model. Developed FE model includes vocal folds pretension before phonation, large deformations of the vocal fold tissue, vocal folds contact, fluid-structure interaction, morphing the fluid mesh according the vocal folds motion (Arbitrary Lagrangian-Eulerian approach), unsteady viscous compressible airflow described by the Navier-Stokes equations and airflow separation during the glottis closure. Iterative partitioned approach is used for modelling the fluid-structure interaction. Computed results prove that the developed model can be used for simulation of the vocal folds self-oscillation and resulting acoustic waves. The developed model enables to numerically simulate an influence of some pathological changes in the vocal fold tissue on the voice production.

  12. Micrometer-size Nd-Fe-B dots as model systems for the study of intergranular phase engineering in Nd-Fe-B permanent magnets

    NASA Astrophysics Data System (ADS)

    Le Roy, Damien; Akdogan, Ozan; Ciuta, Georgeta; Dempsey, Nora; Givord, Dominique

    2014-05-01

    Nd-Fe-B micrometer-size dots were prepared by optical lithography and sputtering. It is proposed to use such structures as model systems to study intergranular phase engineering in Nd-Fe-B permanent magnets. The influence of Ta, Nd, Dy, and Gd coatings on the magnetization reversal of such Nd-Fe-B dot arrays are compared, after different heat treatments. A very thin layer of Dy (tNdFeB/tDy = 120) was found to lead to a significant increase of the coercive field, up to 80% for a total equivalent Dy content of less than 5 at. % of all the Nd. A coercivity increase of up to 20% was found with Gd coating which is attributed to the so-called superferrimagnetic coupling phenomenon. Nd and Ta coating are neutral or detrimental to the magnetic hardness.

  13. Precursors to [FeFe]-Hydrogenase Models: Syntheses of Fe2(SR)2(CO)6 from CO-Free Iron Sources

    PubMed Central

    Chen, Jinzhu; Boyke, Christine; Rauchfuss, Thomas B.; Volkers, Phillip I.; Whaley, C. Matthew; Wilson, Scott R.; Yao, Haijun

    2008-01-01

    This report describes routes to iron dithiolato carbonyls that do not require preformed iron carbonyls. The reaction of FeCl2, Zn, and Q2S2CnH2n (Q+ = Na+, Et3NH+) under an atmosphere of CO affords Fe2(S2CnH2n)(CO)6 (n = 2, 3) in yields >70%. The method was employed to prepare Fe2(S2C2H4)(13CO)6. Treatment of these carbonylated mixtures with tertiary phosphines gave the ferrous species Fe3(S2C3H6)3(CO)4(PR3)2, for R = Et, Bu, and Ph. Like the related complex Fe3(SPh)6(CO)6, these compounds consist of a linear arrangement of three conjoined face-shared octahedral centers. Omitting the phosphine but with an excess of dithiolate, we obtained the related mixed-valence triiron species [Fe3(S2CnH2n)4(CO)4]−. The highly reducing all-ferrous species [Fe3(S2CnH2n)4(CO)4]2− is implicated as an intermediate in this transformation. Reactive forms of iron, prepared by the method of Rieke, also combined with dithiols under a CO atmosphere to give Fe2(S2CnH2n)(CO)6 in modest yields under mild conditions. Studies on the order of addition indicate that ferrous thiolates are formed prior to the onset of carbonylation. Crystallographic characterization demonstrated that the complexes Fe3(S2C3H6)3(CO)4(PEt3)2 and PBnPh3[Fe3(S2C3H6)4(CO)4] feature high spin ferrous and low spin ferric as the central metal, respectively. PMID:18610969

  14. Modeling diffusion-governed solidification of ternary alloys - Part 2: Macroscopic transport phenomena and macrosegregation.

    PubMed

    Wu, M; Li, J; Ludwig, A; Kharicha, A

    2014-09-01

    Part 1 of this two-part investigation presented a multiphase solidification model incorporating the finite diffusion kinetics and ternary phase diagram with the macroscopic transport phenomena (Wu et al., 2013). In Part 2, the importance of proper treatment of the finite diffusion kinetics in the calculation of macrosegregation is addressed. Calculations for a two-dimensional (2D) square casting (50 × 50 mm(2)) of Fe-0.45 wt.%C-1.06 wt.%Mn considering thermo-solutal convection and crystal sedimentation are performed. The modeling result indicates that the infinite liquid mixing kinetics as assumed by classical models (e.g., the Gulliver-Scheil or lever rule), which cannot properly consider the solute enrichment of the interdendritic or inter-granular melt at the early stage of solidification, might lead to an erroneous estimation of the macrosegregation. To confirm this statement, further theoretical and experimental evaluations are desired. The pattern and intensity of the flow and crystal sedimentation are dependent on the crystal morphologies (columnar or equiaxed); hence, the potential error of the calculated macrosegregation caused by the assumed growth kinetics depends on the crystal morphology. Finally, an illustrative simulation of an engineering 2.45-ton steel ingot is performed, and the results are compared with experimental results. This example demonstrates the model applicability for engineering castings regarding both the calculation efficiency and functionality.

  15. Structural FE model updating of cavity systems incorporating vibro-acoustic coupling

    NASA Astrophysics Data System (ADS)

    Nehete, D. V.; Modak, S. V.; Gupta, K.

    2015-01-01

    Finite element model updating techniques are used to update the finite element model of a structure in order to improve its correlation with the experimental dynamic test data. These techniques are well developed and extensively studied for the case of purely structural dynamic systems. However, the cavities encountered in automotive, aerospace and other transportation applications represent a class of structures in which an elastic structure encloses an acoustic medium. In such systems the dynamic characteristics of the structure are influenced by the acoustic loading due to the acoustic response in the cavity. The existing structural FE model updating approaches assume the structure to be under in-vacuo condition and hence if used for updating cavity structural FE models would not allow taking into account the effect of acoustic loading on the structural dynamic characteristics. This may adversely affect the effectiveness of updating in yielding an accurate updated FE model. This paper addresses the above issue and presents a structural FE model updating method, called 'coupled inverse eigen-sensitivity method', which takes into account the acoustic loading on the structure. The method uses the experimentally identified coupled modal data on the structure as the reference data. A numerical case study of a 3D rectangular cavity backed by a flexible plate is presented to evaluate the effectiveness of the approach to obtain an accurate structural FE model. Updating is also carried out using the existing (uncoupled) inverse eigen-sensitivity method to study the influence of acoustic loading on the updating process and to study the accuracy with which the updating parameters are identified. The results obtained are also compared with those obtained by the proposed coupled inverse eigen-sensitivity method.

  16. Approach to part using deformable part model in pedestrian detection system

    NASA Astrophysics Data System (ADS)

    Choi, Hye Ji; Shin, Nara; Choi, Kwang Nam

    2016-07-01

    Histogram of Oriented Gradient (HOG) proposed by Dalal and Triggs is currently the most basic algorithm to detection pedestrian. The algorithm is weak to occlusion, since the algorithm trained by the image of pedestrian full body images as one feature. As a result, the detection rate using HOG feature becomes decreases remarkably. To solve this problem, the paper proposed detection system using Deformable Part-based Model (DPM) just divided two parts of pedestrian data through latent Support Vector Machine (SVM) based machine learning. Experimental results show that proposed approach achieves better performance on detection with high accuracy than existed method [1].

  17. Hemin (Fe(3+))-- and heme (Fe(2+))--smectite conjugates as a model of hemoprotein based on spectrophotometry.

    PubMed

    Itoh, T; Yamada, T; Kodera, Y; Matsushima, A; Hiroto, M; Sakurai, K; Nishimura, H; Inada, Y

    2001-01-01

    Hemin (Fe(3+)) was adsorbed onto synthetic smectite (clay mineral) in acetone to form a hemin-smectite conjugate. The hemin-smectite conjugate became soluble in water to form a transparent colloidal solution with a dark brown color. Its absorption spectrum in water showed a sharp Soret band at 398 nm with the molar extinction coefficient as epsilon(398nm) = 11.6 x 10(4) M(-1) cm(-1), which is in good agreement with epsilon(398nm) = (12.2 +/- 3) x 10(4) M(-1) cm(-1) of monomeric hematin (1). Hemin (Fe(3+))-smectite conjugate had a peroxidase-like activity in the presence of hydrogen peroxide (a hydrogen acceptor) and guaiacol (a hydrogen donor) in aqueous solution and its activity was higher than that of hematin. Hemin (Fe(3+))-smectite conjugate in water was reduced by adding sodium dithionite to form a heme (Fe(2+))-smectite conjugate which is also a transparent colloidal solution in water. Its absorption spectrum in aqueous solution was surprisingly in close agreement with that of oxyhemoglobin. Its peak positions of alpha, beta, and Soret bands were located in only a 9--3 nm shift to shorter wavelengths in comparison with those of oxyhemoglobin. Therefore, heme (Fe(2+))-smectite conjugate was bound to O(2) to form O(2)-heme (Fe(2+))-smectite conjugate. The addition of carbon monoxide, CO, to O(2)-heme (Fe(2+))-smectite conjugate caused the formation of CO-heme (Fe(2+))-smectite conjugate with a similar absorption spectrum of carboxyhemoglobin (HbCO) accompanied by shifting 8--10 nm to shorter wavelength. Therefore, the transformation of O(2)-heme (Fe(2+))-smectite conjugate to CO-heme (Fe(2+))-smectite conjugate was accompanied by shifting of 7, 4, and 3 nm to shorter wavelengths in the alpha, beta, and Soret bands respectively, which are similar to the spectral change from oxyhemoglobin to carboxyhemoglobin. Also the ratio (1:1.6) of the molar extinction coefficient of Soret band of O(2)-heme (Fe(2+))-smectite conjugate and CO-heme (Fe(2+))-smectite conjugate

  18. Model Book for the Cooperative Education Program at Santa Fe [Florida] Community College.

    ERIC Educational Resources Information Center

    Abbott, Angelo V.

    This Model Book contains information for developing a Cooperative Education Program at Santa Fe Community College (Florida). The sections of the book are as follows: Foreword; Background Information; Introduction; Administrative Structure; What Is the Cooperative Education Program; Standards Governing Program Approval; How to Apply for the…

  19. 52. KEWANEE BOILER, MODEL FE561L. INSTALLED C. 1960 TO SUPPLEMENT ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    52. KEWANEE BOILER, MODEL FE-561-L. INSTALLED C. 1960 TO SUPPLEMENT THE HARTLEY BOILERS (SEE PREVIOUS PHOTOS 50 AND 51). LOCATED IN BOILER ROOM ADDITION WEST OF MAIN BOILER ROOM. - Prattville Manufacturing Company, Number One, 242 South Court Street, Prattville, Autauga County, AL

  20. Modeling of aircraft unsteady aerodynamic characteristics. Part 1: Postulated models

    NASA Technical Reports Server (NTRS)

    Klein, Vladislav; Noderer, Keith D.

    1994-01-01

    A short theoretical study of aircraft aerodynamic model equations with unsteady effects is presented. The aerodynamic forces and moments are expressed in terms of indicial functions or internal state variables. The first representation leads to aircraft integro-differential equations of motion; the second preserves the state-space form of the model equations. The formulations of unsteady aerodynamics is applied in two examples. The first example deals with a one-degree-of-freedom harmonic motion about one of the aircraft body axes. In the second example, the equations for longitudinal short-period motion are developed. In these examples, only linear aerodynamic terms are considered. The indicial functions are postulated as simple exponentials and the internal state variables are governed by linear, time-invariant, first-order differential equations. It is shown that both approaches to the modeling of unsteady aerodynamics lead to identical models.

  1. Irradiation-enhanced α' precipitation in model FeCrAl alloys

    SciTech Connect

    Edmondson, Philip D.; Briggs, Samuel A.; Yamamoto, Yukinori; Howard, Richard H.; Sridharan, Kumar; Terrani, Kurt A.; Field, Kevin G.

    2016-02-17

    We have irradiated the model FeCrAl alloys with varying compositions (Fe(10–18)Cr(10–6)Al at.%) with a neutron at ~ 320 to damage levels of ~ 7 displacements per atom (dpa) to investigate the compositional influence on the formation of irradiation-induced Cr-rich α' precipitates using atom probe tomography. In all alloys, significant number densities of these precipitates were observed. Cluster compositions were investigated and it was found that the average cluster Cr content ranged between 51.1 and 62.5 at.% dependent on initial compositions. Furthermore, this is significantly lower than the Cr-content of α' in binary FeCr alloys. As a result, significant partitioning of the Al from the α' precipitates was also observed.

  2. Irradiation-enhanced α' precipitation in model FeCrAl alloys

    DOE PAGES

    Edmondson, Philip D.; Briggs, Samuel A.; Yamamoto, Yukinori; ...

    2016-02-17

    We have irradiated the model FeCrAl alloys with varying compositions (Fe(10–18)Cr(10–6)Al at.%) with a neutron at ~ 320 to damage levels of ~ 7 displacements per atom (dpa) to investigate the compositional influence on the formation of irradiation-induced Cr-rich α' precipitates using atom probe tomography. In all alloys, significant number densities of these precipitates were observed. Cluster compositions were investigated and it was found that the average cluster Cr content ranged between 51.1 and 62.5 at.% dependent on initial compositions. Furthermore, this is significantly lower than the Cr-content of α' in binary FeCr alloys. As a result, significant partitioning ofmore » the Al from the α' precipitates was also observed.« less

  3. Model for the magnetic order and pairing channels in Fe pnictide superconductors.

    PubMed

    Daghofer, M; Moreo, A; Riera, J A; Arrigoni, E; Scalapino, D J; Dagotto, E

    2008-12-05

    A two-orbital model for Fe-pnictide superconductors is investigated using computational techniques on two-dimensional square clusters. The hopping amplitudes are derived from orbital overlap integrals, or by band structure fits, and the spin frustrating effect of the plaquette-diagonal Fe-Fe hopping is remarked. A spin striped state is stable in a broad range of couplings in the undoped regime, in agreement with neutron scattering. Adding two electrons to the undoped ground state of a small cluster, the dominant pairing operators are found. Depending on the parameters, two pairing operators were identified: they involve inter-xz-yz orbital combinations forming spin singlets or triplets, transforming according to the B2g and A2g representations of the D4h group, respectively.

  4. Model for the Magnetic Order and Pairing Channels in Fe Pnictide Superconductors

    SciTech Connect

    Daghofer, Maria; Moreo, Adriana; Riera, J. A.; Arrigoni, E.; Scalapino, D. J.; Dagotto, Elbio R

    2008-01-01

    A two-orbital model for Fe-pnictide superconductors is investigated using computational techniques on two-dimensional square clusters. The hopping amplitudes are derived from orbital overlap integrals, or by band structure fits, and the spin frustrating effect of the plaquette-diagonal Fe-Fe hopping is remarked. A spin striped state is stable in a broad range of couplings in the undoped regime, in agreement with neutron scattering. Adding two electrons to the undoped ground state of a small cluster, the dominant pairing operators are found. Depending on the parameters, two pairing operators were identified: they involve inter-xz-yz orbital combinations forming spin singlets or triplets, transforming according to the B2g and A2g representations of the D4h group, respectively.

  5. A Material Model for FE-Simulation of UD Composites

    NASA Astrophysics Data System (ADS)

    Fischer, Sebastian

    2016-04-01

    Composite materials are being increasingly used for industrial applications. CFRP is particularly suitable for lightweight construction due to its high specific stiffness and strength properties. Simulation methods are needed during the development process in order to reduce the effort for prototypes and testing. This is particularly important for CFRP, as the material is costly. For accurate simulations, a realistic material model is needed. In this paper, a material model for the simulation of UD-composites including non-linear material behaviour and damage is developed and implemented in Abaqus. The material model is validated by comparison with test results on a range of test specimens.

  6. Mathematical model for silicon electrode - Part I. 2-d model

    NASA Astrophysics Data System (ADS)

    Sikha, Godfrey; De, Sumitava; Gordon, Joseph

    2014-09-01

    This paper presents a 2-dimensional transient numerical model to simulate the electrochemical lithium insertion in a silicon nanowire (Si NW) electrode. The model geometry is a cylindrical Si NW electrode anchored to a copper current collector (Cu CC) substrate. The model solves for diffusion of lithium in Si NW, stress generation in the Si NW due to chemical and elastic strains, stress generation in the Cu CC due to elastic strain, and volume expansion in the Si NW and Cu CC geometries. The evolution of stress components, i.e., radial, axial and tangential stresses in different regions in the Si NW are presented and discussed. The effect of radius of Si NW and lithiation rate, on the maximum stresses developed in the Si NW are also discussed.

  7. Deformable part models for object detection in medical images

    PubMed Central

    2014-01-01

    Background Object detection in 3-D medical images is often necessary for constraining a segmentation or registration task. It may be a task in its own right as well, when instances of a structure, e.g. the lymph nodes, are searched. Problems from occlusion, illumination and projection do not arise, making the problem simpler than object detection in photographies. However, objects of interest are often not well contrasted against the background. Influence from noise and other artifacts is much stronger and shape and appearance may vary substantially within a class. Methods Deformable models capture the characteristic shape of an anatomic object and use constrained deformation for hypothesing object boundaries in image regions of low or non-existing contrast. Learning these constraints requires a large sample data base. We show that training may be replaced by readily available user knowledge defining a prototypical deformable part model. If structures have a strong part-relationship, or if they may be found based on spatially related guiding structures, or if the deformation is rather restricted, the supporting data information suffices for solving the detection task. We use a finite element model to represent anatomic variation by elastic deformation. Complex shape variation may be represented by a hierarchical model with simpler part variation. The hierarchy may be represented explicitly as a hierarchy of sub-shapes, or implicitly by a single integrated model. Data support and model deformation of the complete model can be represented by an energy term, serving as quality-of-fit function for object detection. Results The model was applied to detection and segmentation tasks in various medical applications in 2- and 3-D scenes. It has been shown that model fitting and object detection can be carried out efficiently by a combination of a local and global search strategy using models that are parameterized for the different tasks. Conclusions A part-based elastic

  8. An FE model of a cellular polypropylene: exploring mechanical properties

    NASA Astrophysics Data System (ADS)

    Sgardelis, Pavlos; Pozzi, Michele

    2017-05-01

    Several analytical models have been suggested to describe the changes in the electromechanical properties of Cellular Polypropylene (Cell-PP) due to charging. However, there is a limited number of studies considering the non-linear dependence of the piezoelectric coefficient d33 on the mechanical load applied. One of the main reasons for this nonlinearity is the stiffness of the film that increases proportionally to the applied mechanical load. Moreover the size and shape distribution of the enclosed voids is an important determinant of the electromechanical properties. In this work, the geometry of a 3D model of Cell-PP is designed on the basis of analytical Splines. Both the manufacturing procedure of Cell-PP films (bi-axial stretching) and the pressure expansion treatment were simulated in order to account for a realistic void distribution. The FEA is done on a 2D cross-section of the modelled film. The modelled mechanical response is analysed based on increasing mechanical load applied. The load-deflection curves obtained from the analysis are then compared to the experimental results acquired via Dynamical Mechanical Analyzer (DMA) to validate the model. Four types of Cell-PP films, expanded at different pressures, were used in this validation. The aim is to develop a model that describes the effect of morphological parameters on the stiffness of the films by simulating the manufacturing procedure.

  9. Slot spiral antenna modeling using hybrid/mixed FE-BI technique

    NASA Technical Reports Server (NTRS)

    Gong, Jian; Volakis, John L.

    1995-01-01

    This report is concerned with the numerical simulation of the printed slot spiral antenna (SSA) using the finite element - boundary integral (FE-BI) analysis. It has been reported that the FE-BI technique is suited for modeling microstrip patch antennas of any shape, printed on layered planar structure or cylindrical platform and fed with a coaxial cable or a microstripline network underneath the radiating elements. However, direct application of the hybrid FE-BI technique to thin slot spirals requires excessive sampling rates to accurately simulate the geometry. To alleviate the meshing/modeling difficulties encountered with cavity-backed slot antennas, we describe a mixed finite element-boundary integral formulation. As in the past, the boundary integral is used to describe the radiation of the slot above the cavity. However the cavity is now modeled using a suitable mix of edge and node elements. The latter are used only at the aperture of the thin slot so that the nodes follow the center line of the slot. In this manner, regular size elements can be used regardless of the slot's width and any meshing restrictions are substantially relaxed. The proposed mixed element FE-BI formulation introduces three different computational regions and as expected this complicates the generation of the discrete system.

  10. Catalysis of H(2)/D(2) scrambling and other H/D exchange processes by [Fe]-hydrogenase model complexes.

    PubMed

    Zhao, Xuan; Georgakaki, Irene P; Miller, Matthew L; Mejia-Rodriguez, Rosario; Chiang, Chao-Yi; Darensbourg, Marcetta Y

    2002-07-29

    Protonation of the [Fe]-hydrogenase model complex (mu-pdt)[Fe(CO)(2)(PMe(3))](2) (pdt = SCH(2)CH(2)CH(2)S) produces a species with a high field (1)H NMR resonance, isolated as the stable [(mu-H)(mu-pdt)[Fe(CO)(2)(PMe(3))](2)](+)[PF(6)](-) salt. Structural characterization found little difference in the 2Fe2S butterfly cores, with Fe.Fe distances of 2.555(2) and 2.578(1) A for the Fe-Fe bonded neutral species and the bridging hydride species, respectively (Zhao, X.; Georgakaki, I. P.; Miller, M. L.; Yarbrough, J. C.; Darensbourg, M. Y. J. Am. Chem. Soc. 2001, 123, 9710). Both are similar to the average Fe.Fe distance found in structures of three Fe-only hydrogenase active site 2Fe2S clusters: 2.6 A. A series of similar complexes (mu-edt)-, (mu-o-xyldt)-, and (mu-SEt)(2)[Fe(CO)(2)(PMe(3))](2) (edt = SCH(2)CH(2)S; o-xyldt = SCH(2)C(6)H(4)CH(2)S), (mu-pdt)[Fe(CO)(2)(PMe(2)Ph)](2), and their protonated derivatives likewise show uniformity in the Fe-Fe bond lengths of the neutral complexes and Fe.Fe distances in the cationic bridging hydrides. The positions of the PMe(3) and PMe(2)Ph ligands are dictated by the orientation of the S-C bonds in the (mu-SRS) or (mu-SR)(2) bridges and the subsequent steric hindrance of R. The Fe(II)(mu-H)Fe(II) complexes were compared for their ability to facilitate H/D exchange reactions, as have been used as assays of H(2)ase activity. In a reaction that is promoted by light but inhibited by CO, the [(mu-H)(mu-pdt)[Fe(CO)(2)(PMe(3))](2)](+) complex shows H/D exchange activity with D(2), producing [(mu-D)(mu-pdt)[Fe(CO)(2)(PMe(3))](2)](+) in CH(2)Cl(2) and in acetone, but not in CH(3)CN. In the presence of light, H/D scrambling between D(2)O and H(2) is also promoted by the Fe(II)(mu-H)Fe(II) catalyst. The requirement of an open site suggests that the key step in the reactions involves D(2) or H(2) binding to Fe(II) followed by deprotonation by the internal hydride base, or by external water. As indicated by similar catalytic efficiencies

  11. A diffusion model for describing the bilayer growth (FeB/Fe 2B) during the iron powder-pack boriding

    NASA Astrophysics Data System (ADS)

    Keddam, M.; Chentouf, S. M.

    2005-10-01

    In this paper, a diffusion model is proposed for studying the bilayer growth kinetics (FeB/Fe 2B) on pure iron substrate during the powder-pack boriding in the temperature range of 1023-1273 K. This model based on Fick's laws was solved, under certain assumptions, considering a parabolic growth of iron borides. For this purpose, a computer simulation program was created for predicting the boride layer thickness as a function of process parameters (temperature, time and surface boron content). A fairly good agreement was observed between the simulation calculations and experimental data derived from the literature.

  12. A Linear Stochastic Dynamical Model of ENSO. Part II: Analysis.

    NASA Astrophysics Data System (ADS)

    Thompson, C. J.; Battisti, D. S.

    2001-02-01

    In this study the behavior of a linear, intermediate model of ENSO is examined under stochastic forcing. The model was developed in a companion paper (Part I) and is derived from the Zebiak-Cane ENSO model. Four variants of the model are used whose stabilities range from slightly damped to moderately damped. Each model is run as a simulation while being perturbed by noise that is uncorrelated (white) in space and time. The statistics of the model output show the moderately damped models to be more realistic than the slightly damped models. The moderately damped models have power spectra that are quantitatively quite similar to observations, and a seasonal pattern of variance that is qualitatively similar to observations. All models produce ENSOs that are phase locked to the annual cycle, and all display the `spring barrier' characteristic in their autocorrelation patterns, though in the models this `barrier' occurs during the summer and is less intense than in the observations (inclusion of nonlinear effects is shown to partially remedy this deficiency). The more realistic models also show a decadal variability in the lagged autocorrelation pattern that is qualitatively similar to observations.Analysis of the models shows that the greatest part of the variability comes from perturbations that project onto the first singular vector, which then grow rapidly into the ENSO mode. Essentially, the model output represents many instances of the ENSO mode, with random phase and amplitude, stimulated by the noise through the optimal transient growth of the singular vectors.The limit of predictability for each model is calculated and it is shown that the more realistic (moderately damped) models have worse potential predictability (9-15 months) than the deterministic chaotic models that have been studied widely in the literature. The predictability limits are strongly correlated with the stability of the models' ENSO mode-the more highly damped models having much shorter

  13. Revised Mossbauer Calibration for Fe3+/FeT of XANES Basalt Standards: Implications for MORB

    NASA Astrophysics Data System (ADS)

    Hirschmann, M. M.; Zhang, H.; Cottrell, E.

    2015-12-01

    Among techniques for determining Fe3+/FeT of natural glasses, XANES affords high precision, spatial resolution, and sample throughput and consequently has become widely used. However, because XANES determinations depend on standardization against materials of known Fe3+/FeT, they are only as accurate as the methods used for calibration. In many cases, calibration is performed with Mossbauer spectroscopy. Accurate determination of Fe3+/FeT by Mossbauer spectroscopy is the subject of a long-standing controversy, in part owing to debate as to the influence of recoilless fraction on the area ratios of room temperature (RT) Mossbauer absorption doublets associated with paramagnetic Fe2+ and Fe3+ in silicate glasses. Recoilless fraction effects for glasses are comparatively subtle, and so characterization efforts have not always produced statistically resolvable effects, in part because glasses produce broadened line shapes that degrade analytical precision, but both theoretical considerations of bond strengths and abundant evidence from minerals demonstrate that RT Mossbauer analyses will overestimate Fe3+/FeTof Fe-bearing silicates. Cottrell & Kelley (2011) used the basalt XANES calibration of Cottrell et al. (2009) to show that the average Fe3+/FeT of MORB glasses is close to 0.16, but this calibration depends chiefly on RT Mossbauer spectra of a suite of standard glasses. New cryogenic (10 K) Mossbauer spectra of these same glasses suggests a correction factor, C, of 1.1, where [Fe3+/FeT(corrected)]=[Fe3+/FeT (RT)]/([Fe3+/FeT (RT)]+C(1-[Fe3+/FeT(RT)]). If this correction is applied to the XANES data, the median of MORB glasses is ~0.15. Because recoilless fractions are not exactly unity even at 10 K, this correction represents a minimum; however the 10 K data are in good agreement with Fe3+/FeT predicted for the Mossbauer standards by the wet-chemistry-based model of Kress and Carmichael (1991) based on the synthesis fO2. The precision of XANES for the determination

  14. Effect of Layer Thickness in Selective Laser Melting on Microstructure of Al/5 wt.%Fe2O3 Powder Consolidated Parts

    PubMed Central

    Hao, Liang

    2014-01-01

    In situ reaction was activated in the powder mixture of Al/5 wt.%Fe2O3 by using selective laser melting (SLM) to directly fabricate aluminium metal matrix composite parts. The microstructural characteristics of these in situ consolidated parts through SLM were investigated under the influence of thick powder bed, 75 μm layer thickness, and 50 μm layer thickness in various laser powers and scanning speeds. It was found that the layer thickness has a strong influence on microstructural outcome, mainly attributed to its impact on oxygen content of the matrix. Various microstructural features (such as granular, coralline-like, and particulate appearance) were observed depending on the layer thickness, laser power, and scanning speed. This was associated with various material combinations such as pure Al, Al-Fe intermetallics, and Al(-Fe) oxide phases formed after in situ reaction and laser rapid solidification. Uniformly distributed very fine particles could be consolidated in net-shape Al composite parts by using lower layer thickness, higher laser power, and lower scanning speed. The findings contribute to the new development of advanced net-shape manufacture of Al composites by combining SLM and in situ reaction process. PMID:24526879

  15. Effect of layer thickness in selective laser melting on microstructure of Al/5 wt.%Fe2O3 powder consolidated parts.

    PubMed

    Dadbakhsh, Sasan; Hao, Liang

    2014-01-01

    In situ reaction was activated in the powder mixture of Al/5 wt.%Fe2O3 by using selective laser melting (SLM) to directly fabricate aluminium metal matrix composite parts. The microstructural characteristics of these in situ consolidated parts through SLM were investigated under the influence of thick powder bed, 75  μm layer thickness, and 50  μm layer thickness in various laser powers and scanning speeds. It was found that the layer thickness has a strong influence on microstructural outcome, mainly attributed to its impact on oxygen content of the matrix. Various microstructural features (such as granular, coralline-like, and particulate appearance) were observed depending on the layer thickness, laser power, and scanning speed. This was associated with various material combinations such as pure Al, Al-Fe intermetallics, and Al(-Fe) oxide phases formed after in situ reaction and laser rapid solidification. Uniformly distributed very fine particles could be consolidated in net-shape Al composite parts by using lower layer thickness, higher laser power, and lower scanning speed. The findings contribute to the new development of advanced net-shape manufacture of Al composites by combining SLM and in situ reaction process.

  16. 31 CFR Appendix A to Part 132 - Model Notice

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... THE TREASURY PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING Pt. 132, App. A Appendix A to Part 132—Model Notice Re: U.S. Unlawful Internet Gambling Enforcement Act Notice Dear : On , U.S. government officials informed us that your institution processed payments through our facilities for...

  17. 12 CFR Appendix A to Part 233 - Model Notice

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ...) PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING (REGULATION GG) Pt. 233, App. A Appendix A to Part 233—Model Notice Re: U.S. Unlawful Internet Gambling Enforcement Act Notice Dear : On , U.S. government officials informed us that your institution processed payments through our facilities for Internet...

  18. 31 CFR Appendix A to Part 132 - Model Notice

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... THE TREASURY PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING Pt. 132, App. A Appendix A to Part 132—Model Notice Re: U.S. Unlawful Internet Gambling Enforcement Act Notice Dear : On , U.S. government officials informed us that your institution processed payments through our facilities for...

  19. 12 CFR Appendix A to Part 233 - Model Notice

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ...) PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING (REGULATION GG) Pt. 233, App. A Appendix A to Part 233—Model Notice Re: U.S. Unlawful Internet Gambling Enforcement Act Notice Dear : On , U.S. government officials informed us that your institution processed payments through our facilities for Internet...

  20. 12 CFR Appendix A to Part 233 - Model Notice

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ...) PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING (REGULATION GG) Pt. 233, App. A Appendix A to Part 233—Model Notice Re: U.S. Unlawful Internet Gambling Enforcement Act Notice Dear : On , U.S. government officials informed us that your institution processed payments through our facilities for Internet...

  1. Toward a Model of Vocational Persistence Among Seminarians: Part III

    ERIC Educational Resources Information Center

    Lee, James L.

    1970-01-01

    Assumptions underlying model rely on Cartwright and Harary's (1960) definition of Heider's cognitive balance theory and Festinger's (1957) cognitive dissonance theory. Diagrams illustrate degree of balance between personal and reference group (curch authorities, classmates, family) attitudes. Parts I and II in earlier issues. (CJ)

  2. 31 CFR Appendix A to Part 132 - Model Notice

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... THE TREASURY PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING Pt. 132, App. A Appendix A to Part 132—Model Notice Re: U.S. Unlawful Internet Gambling Enforcement Act Notice Dear : On , U.S. government officials informed us that your institution processed payments through our facilities for...

  3. 31 CFR Appendix A to Part 132 - Model Notice

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... INTERNET GAMBLING Pt. 132, App. A Appendix A to Part 132—Model Notice Re: U.S. Unlawful Internet Gambling... payments through our facilities for Internet gambling transactions restricted by U.S. law on . We provide this notice to comply with U.S. Government regulations implementing the Unlawful Internet...

  4. Toward a Model of Vocational Persistence Among Seminarians: Part III

    ERIC Educational Resources Information Center

    Lee, James L.

    1970-01-01

    Assumptions underlying model rely on Cartwright and Harary's (1960) definition of Heider's cognitive balance theory and Festinger's (1957) cognitive dissonance theory. Diagrams illustrate degree of balance between personal and reference group (curch authorities, classmates, family) attitudes. Parts I and II in earlier issues. (CJ)

  5. Critical Assessment and Thermodynamic Modeling of the Al-Fe-O System

    NASA Astrophysics Data System (ADS)

    Shishin, Denis; Prostakova, Viktoria; Jak, Evgueni; Decterov, Sergei A.

    2016-02-01

    A complete literature review, critical evaluation, and thermodynamic modeling of the phase diagrams and thermodynamic properties of phases in the Al-Fe-O system at 1 atm total pressure are presented. Optimized model equations for the thermodynamic properties of all phases are obtained, which reproduce all available thermodynamic and phase-equilibrium data within experimental error limits from 298.15 K (25 °C) to above the liquidus temperatures at all compositions and oxygen partial pressures from metal saturation to 1 atm. The complex phase relationships in the system have been elucidated, and discrepancies among the data have been resolved. The database of the model parameters can be used along with software for Gibbs-energy minimization in order to calculate all thermodynamic properties and any type of phase diagram section. The modified quasichemical model was used for the liquid oxide phase. A sublattice model, based upon the Compound Energy Formalism, was developed for spinel, which expands from magnetite, Fe3O4, to hercynite, FeAl2O4. The distribution of cations between octahedral and tetrahedral sites and oxygen nonstoichiometry in spinel are taken into account. The model for metallic liquid assumes random mixing of associates: Fe, Al, O, AlO, and Al2O. It describes well the minimum that is observed on the solubility of oxygen in liquid iron as a function of the Al content. The solid solution between hematite and corundum exhibiting a miscibility gap, as well as a small solubility of Al2O3 in wüstite are quantitatively described by a simple Bragg-Williams model.

  6. Controlled Nonlinear Stochastic Delay Equations: Part I: Modeling and Approximations

    SciTech Connect

    Kushner, Harold J.

    2012-08-15

    This two-part paper deals with 'foundational' issues that have not been previously considered in the modeling and numerical optimization of nonlinear stochastic delay systems. There are new classes of models, such as those with nonlinear functions of several controls (such as products), each with is own delay, controlled random Poisson measure driving terms, admissions control with delayed retrials, and others. There are two basic and interconnected themes for these models. The first, dealt with in this part, concerns the definition of admissible control. The classical definition of an admissible control as a nonanticipative relaxed control is inadequate for these models and needs to be extended. This is needed for the convergence proofs of numerical approximations for optimal controls as well as to have a well-defined model. It is shown that the new classes of admissible controls do not enlarge the range of the value functions, is closed (together with the associated paths) under weak convergence, and is approximatable by ordinary controls. The second theme, dealt with in Part II, concerns transportation equation representations, and their role in the development of numerical algorithms with much reduced memory and computational requirements.

  7. GSTARS computer models and their applications, Part II: Applications

    USGS Publications Warehouse

    Simoes, F.J.M.; Yang, C.T.

    2008-01-01

    In part 1 of this two-paper series, a brief summary of the basic concepts and theories used in developing the Generalized Stream Tube model for Alluvial River Simulation (GSTARS) computer models was presented. Part 2 provides examples that illustrate some of the capabilities of the GSTARS models and how they can be applied to solve a wide range of river and reservoir sedimentation problems. Laboratory and field case studies are used and the examples show representative applications of the earlier and of the more recent versions of GSTARS. Some of the more recent capabilities implemented in GSTARS3, one of the latest versions of the series, are also discussed here with more detail. ?? 2008 International Research and Training Centre on Erosion and Sedimentation and the World Association for Sedimentation and Erosion Research.

  8. Thermo-mechanical modelling of aluminium cast parts during solution treatment

    NASA Astrophysics Data System (ADS)

    Bellini, A.; Hattel, J. H.; Thorborg, J.

    2006-06-01

    The increasing interest of the automotive industry in reducing the weight of cars has resulted in increasing replacement of steel with aluminium parts as well as in an optimization of the design of the components, through structural analysis by FE-codes. The design and manufacturing of these components are important for the lifetime and reliability of the final parts. It is common practice to do load analyses in order to evaluate component lifetime and to do design optimization. However, in order to improve these structural analyses it is important to include the full load history of the material including the influence of the casting process and the subsequent solution treatment phase, quenching and artificial ageing. These manufacturing stages can have a high influence on the deformation and development of residual stresses which are important as initial conditions for subsequent load analysis during service. This paper presents a 3D numerical procedure capable of modelling the development of deformations and stresses from the full thermal history starting from mould filling through solidification to cooling and subsequent reheating for solution treatment, quenching and artificial ageing. However, in the present work the focus is on the modelling of the solution treatment only. The mechanical material model is described by a unified creep model to include rate effects and inelastic behaviour. An industrial component is used as an example to present the influence of creep at high temperature and calculated results with regard to deformations are compared with measurements.

  9. Melting relations in the system FeCO3-MgCO3 and thermodynamic modelling of Fe-Mg carbonate melts

    NASA Astrophysics Data System (ADS)

    Kang, Nathan; Schmidt, Max W.; Poli, Stefano; Connolly, James A. D.; Franzolin, Ettore

    2016-09-01

    To constrain the thermodynamics and melting relations of the siderite-magnesite (FeCO3-MgCO3) system, 27 piston cylinder experiments were conducted at 3.5 GPa and 1170-1575 °C. Fe-rich compositions were also investigated with 13 multi-anvil experiments at 10, 13.6 and 20 GPa, 1500-1890 °C. At 3.5 GPa, the solid solution siderite-magnesite coexists with melt over a compositional range of X Mg (=Mg/(Mg + Fetot)) = 0.38-1.0, while at ≥10 GPa solid solution appears to be complete. At 3.5 GPa, the system is pseudo-binary because of the limited stability of siderite or liquid FeCO3, Fe-rich carbonates decomposing at subsolidus conditions to magnetite-magnesioferrite solid solution, graphite and CO2. Similar reactions also occur with liquid FeCO3 resulting in melt species with ferric iron components, but the decomposition of the liquid decreases in importance with pressure. At 3.5 GPa, the metastable melting temperature of pure siderite is located at 1264 °C, whereas pure magnesite melts at 1629 °C. The melting loop is non-ideal on the Fe side where the dissociation reaction resulting in Fe3+ in the melt depresses melting temperatures and causes a minimum. Over the pressure range of 3.5-20 GPa, this minimum is 20-35 °C lower than the (metastable) siderite melting temperature. By merging all present and previous experimental data, standard state (298.15 K, 1 bar) thermodynamic properties of the magnesite melt (MgCO3L) end member are calculated and the properties of (Fe,Mg)CO3 melt fit by a regular solution model with an interaction parameter of -7600 J/mol. The solution model reproduces the asymmetric melting loop and predicts the thermal minimum at 1240 °C near the siderite side at X Mg = 0.2 (3.5 GPa). The solution model is applicable to pressures reaching to the bottom of the upper mantle and allows calculation of phase relations in the FeO-MgO-O2-C system.

  10. Validation of Geant4 physics models for 56Fe ion beam in various media

    NASA Astrophysics Data System (ADS)

    Jalota, Summit; Kumar, Ashavani

    2012-11-01

    The depth-dose distribution of a 56Fe ion beam has been studied in water, polyethylene, nextel, kevlar and aluminum media. The dose reduction versus areal depth is also calculated for 56Fe ions in carbon, polyethylene and aluminum using the Monte Carlo simulation toolkit Geant4. This study presents the validation of physics models available in Geant4 by comparing the simulated results with the experimental data available in the literature. Simulations are performed using binary cascade (BIC), abrasion-ablation (AA) and quantum molecular dynamics (QMD) models; integrated into Geant4. Deviations from experimental results may be due to the selection of simple geometry. This paper also addresses the differences in the simulated results from various models.

  11. FE models of stress-strain states in vascular smooth muscle cell.

    PubMed

    Bursa, Jiri; Lebis, Radek; Janicek, Premysl

    2006-01-01

    The paper deals with problems related to computational modelling of stress-strain states in vascular smooth muscle cells (SMCs). First, motivation for stress-strain analysis of SMCs is presented. Problems of their structure, geometry, constitutive models and initial (stress-free) state are analyzed on the basis of anatomical, histological and physiological knowledge. Various types of computational FE models of SMCs are presented; their constitutive models are identified on the basis of published mechanical tests carried out with SMCs cultured in vitro. Results of two models are presented; the former is a homogeneous model of the cell tension test with hyperelastic constitutive relations of the cell material. The latter model is more complex, it comprehends cortical and deep cytoskeleton, modelled as a tensegrity structure, and homogeneous linear elastic nucleus and remaining cytoplasm; it is used in computational modelling of indentation test. Perspectives, assumptions and limitations of computational modelling of SMCs under physiological load are discussed.

  12. Heterolytic cleavage of hydrogen by an iron hydrogenase model: an Fe-H⋅⋅⋅H-N dihydrogen bond characterized by neutron diffraction.

    PubMed

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

    2014-05-19

    Hydrogenase enzymes in nature use hydrogen as a fuel, but the heterolytic cleavage of H-H bonds cannot be readily observed in enzymes. Here we show that an iron complex with pendant amines in the diphosphine ligand cleaves hydrogen heterolytically. The product has a strong Fe-H⋅⋅⋅H-N dihydrogen bond. The structure was determined by single-crystal neutron diffraction, and has a remarkably short H⋅⋅⋅H distance of 1.489(10) Å between the protic N-H(δ+) and hydridic Fe-H(δ-) part. The structural data for [Cp(C5F4N)FeH(P(tBu)2N(tBu)2H)](+) provide a glimpse of how the H-H bond is oxidized or generated in hydrogenase enzymes. These results now provide a full picture for the first time, illustrating structures and reactivity of the dihydrogen complex and the product of the heterolytic cleavage of H2 in a functional model of the active site of the [FeFe] hydrogenase enzyme.

  13. Hydrogen Activation by Biomimetic [NiFe]-Hydrogenase Model Containing Protected Cyanide Cofactors

    PubMed Central

    Manor, Brian C.; Rauchfuss, Thomas B.

    2013-01-01

    Described are experiments that allow incorporation of cyanide cofactors and hydride substrate into active site models [NiFe]-hydrogenases (H2ases). Complexes of the type (CO)2(CN)2Fe(pdt)Ni(dxpe), (dxpe = dppe, 1; dxpe = dcpe, 2) bind the Lewis acid B(C6F5)3 (BArF3) to give the adducts (CO)2(CNBArF3)2Fe(pdt)Ni(dxpe), (1(BArF3)2, 2(BArF3)2). Upon decarbonylation using amine oxides, these adducts react with H2 to give hydrido derivatives Et4N[(CO)(CNBArF3)2Fe(H)(pdt)Ni(dxpe)], (dxpe = dppe, Et4N[H3(BArF3)2]; dxpe = dcpe, Et4N[H4(BArF3)2]). Crystallographic analysis shows that Et4N[H3(BArF3)2] generally resembles the active site of the enzyme in the reduced, hydride-containing states (Ni-C/R). The Fe-H…Ni center is unsymmetrical with rFe-H = 1.51(3) and rNi-H = 1.71(3) Å. Both crystallographic and 19F NMR analysis show that the CNBArF3− ligands occupy basal and apical sites. Unlike cationic Ni-Fe hydrides, [H3(BArF3)2]− and [H4(BArF3)2]− oxidize at mild potentials, near the Fc+/0 couple. Electrochemical measurements indicate that in the presence of base, [H3(BArF3)2]− catalyzes the oxidation of H2. NMR evidence indicates dihydrogen bonding between these anionic hydrides and ammonium salts, which is relevant to the mechanism of hydrogenogenesis. In the case of Et4N[H3(BArF3)2], strong acids such as HCl induce H2 release to give the chloride Et4N[(CO)(CNBArF3)2Fe(pdt)(Cl)Ni(dppe)]. PMID:23899049

  14. Hydrogen activation by biomimetic [NiFe]-hydrogenase model containing protected cyanide cofactors.

    PubMed

    Manor, Brian C; Rauchfuss, Thomas B

    2013-08-14

    Described are experiments demonstrating incorporation of cyanide cofactors and hydride substrate into [NiFe]-hydrogenase (H2ase) active site models. Complexes of the type (CO)2(CN)2Fe(pdt)Ni(dxpe) (dxpe = dppe, 1; dxpe = dcpe, 2) bind the Lewis acid B(C6F5)3 (BAr(F)3) to give the adducts (CO)2(CNBAr(F)3)2Fe(pdt)Ni(dxpe), (1(BAr(F)3)2, 2(BAr(F)3)2). Upon decarbonylation using amine oxides, these adducts react with H2 to give hydrido derivatives [(CO)(CNBAr(F)3)2Fe(H)(pdt)Ni(dxpe)](-) (dxpe = dppe, [H3(BAr(F)3)2](-); dxpe = dcpe, [H4(BAr(F)3)2](-)). Crystallographic analysis shows that Et4N[H3(BAr(F)3)2] generally resembles the active site of the enzyme in the reduced, hydride-containing states (Ni-C/R). The Fe-H···Ni center is unsymmetrical with r(Fe-H) = 1.51(3) Å and r(Ni-H) = 1.71(3) Å. Both crystallographic and (19)F NMR analyses show that the CNBAr(F)3(-) ligands occupy basal and apical sites. Unlike cationic Ni-Fe hydrides, [H3(BAr(F)3)2](-) and [H4(BAr(F)3)2](-) oxidize at mild potentials, near the Fc(+/0) couple. Electrochemical measurements indicate that in the presence of base, [H3(BAr(F)3)2](-) catalyzes the oxidation of H2. NMR evidence indicates dihydrogen bonding between these anionic hydrides and R3NH(+) salts, which is relevant to the mechanism of hydrogenogenesis. In the case of Et4N[H3(BAr(F)3)2], strong acids such as HCl induce H2 release to give the chloride Et4N[(CO)(CNBAr(F)3)2Fe(Cl)(pdt)Ni(dppe)].

  15. A model for the yield strength anomaly in FeAl

    SciTech Connect

    Baker, I.; George, E.P.

    1996-12-31

    A phenomenological model is used to explain the yield strength anomaly in FeAl. The model incorporates hardening by thermal vacancies at intermediate temperatures, and dislocation creep at elevated temperatures. Since the vacancy concentration increases exponentially with temperature, the model predicts an exponential increase in strength with temperature. This increase is terminated by onset of dislocation creep. The model captures the experimentally observed strain rate dependency of the yield stress at high temperatures and yields an activation enthalpy for vacancy formation which is in excellent agreement with a previously measured value.

  16. Purified glycosaminoglycans from cooked haddock may enhance Fe uptake via endocytosis in a Caco-2 cell culture model

    USDA-ARS?s Scientific Manuscript database

    This study aims to understand the enhancing effect of glycosaminoglycans (GAGs), such as chondroitin/dermatan structures, on Fe uptake to Caco-2 cells. High sulfated GAGs were selectively purified from cooked haddock. An in vitro digestion/Caco-2 cell culture model was used to evaluate Fe uptake (ce...

  17. Integrating O/S models during conceptual design, part 3

    NASA Technical Reports Server (NTRS)

    Ebeling, Charles E.

    1994-01-01

    Space vehicles, such as the Space Shuttle, require intensive ground support prior to, during, and after each mission. Maintenance is a significant part of that ground support. All space vehicles require scheduled maintenance to ensure operability and performance. In addition, components of any vehicle are not one-hundred percent reliable so they exhibit random failures. Once detected, a failure initiates unscheduled maintenance on the vehicle. Maintenance decreases the number of missions which can be completed by keeping vehicles out of service so that the time between the completion of one mission and the start of the next is increased. Maintenance also requires resources such as people, facilities, tooling, and spare parts. Assessing the mission capability and resource requirements of any new space vehicle, in addition to performance specification, is necessary to predict the life cycle cost and success of the vehicle. Maintenance and logistics support has been modeled by computer simulation to estimate mission capability and resource requirements for evaluation of proposed space vehicles. The simulation was written with Simulation Language for Alternative Modeling II (SLAM II) for execution on a personal computer. For either one or a fleet of space vehicles, the model simulates the preflight maintenance checks, the mission and return to earth, and the post flight maintenance in preparation to be sent back into space. THe model enables prediction of the number of missions possible and vehicle turn-time (the time between completion of one mission and the start of the next) given estimated values for component reliability and maintainability. The model also facilitates study of the manpower and vehicle requirements for the proposed vehicle to meet its desired mission rate. This is the 3rd part of a 3 part technical report.

  18. Experimental Investigation and Thermodynamic Modeling of the B2O3-FeO-Fe2O3-Nd2O3 System for Recycling of NdFeB Magnet Scrap

    NASA Astrophysics Data System (ADS)

    Jakobsson, Lars Klemet; Tranell, Gabriella; Jung, In-Ho

    2017-02-01

    NdFeB magnet scrap is an alternative source of neodymium that could have a significantly lower impact on the environment than current mining and extraction processes. Neodymium can be readily oxidized in the presence of oxygen, which makes it easy to recover neodymium in oxide form. Thermochemical data and phase diagrams for neodymium oxide containing systems is, however, very limited. Thermodynamic modeling of the B2O3-FeO-Fe2O3-Nd2O3 system was hence performed to obtain accurate phase diagrams and thermochemical properties of the system. Key phase diagram experiments were also carried out for the FeO-Nd2O3 system in saturation with iron to improve the accuracy of the present modeling. The modified quasichemical model was used to describe the Gibbs energy of the liquid oxide phase. The Gibbs energy functions of the liquid phase and the solids were optimized to reproduce all available and reliable phase diagram data, and thermochemical properties of the system. Finally the optimized database was applied to calculate conditions for selective oxidation of neodymium from NdFeB magnet waste.

  19. Model's sparse representation based on reduced mixed GMsFE basis methods

    NASA Astrophysics Data System (ADS)

    Jiang, Lijian; Li, Qiuqi

    2017-06-01

    In this paper, we propose a model's sparse representation based on reduced mixed generalized multiscale finite element (GMsFE) basis methods for elliptic PDEs with random inputs. A typical application for the elliptic PDEs is the flow in heterogeneous random porous media. Mixed generalized multiscale finite element method (GMsFEM) is one of the accurate and efficient approaches to solve the flow problem in a coarse grid and obtain the velocity with local mass conservation. When the inputs of the PDEs are parameterized by the random variables, the GMsFE basis functions usually depend on the random parameters. This leads to a large number degree of freedoms for the mixed GMsFEM and substantially impacts on the computation efficiency. In order to overcome the difficulty, we develop reduced mixed GMsFE basis methods such that the multiscale basis functions are independent of the random parameters and span a low-dimensional space. To this end, a greedy algorithm is used to find a set of optimal samples from a training set scattered in the parameter space. Reduced mixed GMsFE basis functions are constructed based on the optimal samples using two optimal sampling strategies: basis-oriented cross-validation and proper orthogonal decomposition. Although the dimension of the space spanned by the reduced mixed GMsFE basis functions is much smaller than the dimension of the original full order model, the online computation still depends on the number of coarse degree of freedoms. To significantly improve the online computation, we integrate the reduced mixed GMsFE basis methods with sparse tensor approximation and obtain a sparse representation for the model's outputs. The sparse representation is very efficient for evaluating the model's outputs for many instances of parameters. To illustrate the efficacy of the proposed methods, we present a few numerical examples for elliptic PDEs with multiscale and random inputs. In particular, a two-phase flow model in random porous

  20. Kinetic and isotope analyses of tetrachloroethylene and trichloroethylene degradation by model Fe(II)-bearing minerals.

    PubMed

    Liang, Xiaoming; Philp, R Paul; Butler, Elizabeth C

    2009-03-01

    The kinetics and in some cases stable carbon isotope fractionation associated with abiotic reductive dechlorination of tetrachloroethylene (PCE) and trichloroethylene (TCE) by model Fe(II)-bearing minerals present in anaerobic soils were measured. The minerals studied were chloride green rust (GR-Cl), sulfate green rust (GR-SO(4)), pyrite, magnetite, and adsorbed Fe(II) or FeS formed at the surface of goethite by treatment with dissolved Fe(II) or S(-II). We observed some abiotic transformation of PCE and TCE in every system studied, as evidenced by the presence of abiotic reaction products. Bulk enrichment factors (epsilon(bulk) values) for TCE transformation by GR-Cl and pyrite were -23.0+/-1.8 per thousand and -21.7+/-1.0 per thousand, respectively, which are more negative than reported values for microbial TCE dechlorination and could provide one means for distinguishing microbial from abiotic dechlorination of TCE in the environment. Considering the time scale of subsurface remediation technologies, including natural attenuation, minerals such as green rusts, pyrite, and magnetite have the potential to contribute to the transformation of PCE and TCE at contaminated sites.

  1. Nickel-centred proton reduction catalysis in a model of [NiFe] hydrogenase

    NASA Astrophysics Data System (ADS)

    Brazzolotto, Deborah; Gennari, Marcello; Queyriaux, Nicolas; Simmons, Trevor R.; Pécaut, Jacques; Demeshko, Serhiy; Meyer, Franc; Orio, Maylis; Artero, Vincent; Duboc, Carole

    2016-11-01

    Hydrogen production through water splitting is one of the most promising solutions for the storage of renewable energy. [NiFe] hydrogenases are organometallic enzymes containing nickel and iron centres that catalyse hydrogen evolution with performances that rival those of platinum. These enzymes provide inspiration for the design of new molecular catalysts that do not require precious metals. However, all heterodinuclear NiFe models reported so far do not reproduce the Ni-centred reactivity found at the active site of [NiFe] hydrogenases. Here, we report a structural and functional NiFe mimic that displays reactivity at the Ni site. This is shown by the detection of two catalytic intermediates that reproduce structural and electronic features of the Ni-L and Ni-R states of the enzyme during catalytic turnover. Under electrocatalytic conditions, this mimic displays high rates for H2 evolution (second-order rate constant of 2.5 × 104 M-1 s-1 turnover frequency of 250 s-1 at 10 mM H+ concentration) from mildly acidic solutions.

  2. Trilevel interaction design model for pilot part-task training

    SciTech Connect

    Roman, J.H.; Pistone, R.A.; Stoddard, M.L.

    1986-01-01

    Development of effective, scenario-driven training exercises requires both an instructional design and a delivery system that match the subject domain and needs of the students. The Training Research Team at Los Alamos National Laboratory conducts research and development of prototype training systems. One of the Team's efforts is a joint research project, supported with funding and behavioral science guidance from the Army Research Institute, to develop a prototype part-task trainer for student helicopter pilots. The Team designed a ''trilevel interaction'' model and a Level III interactive videodisc delivery system for this project. The model, founded on instructional and psychological theory, should be transferable to other domains where part-task training is appropriate.

  3. Transformation impacts of dissolved and solid phase Fe(II) on trichloroethylene (TCE) reduction in an iron-reducing bacteria (IRB) mixed column system: a mathematical model.

    PubMed

    Bae, Yeunook; Kim, Dooil; Cho, Hyun-Hee; Singhal, Naresh; Park, Jae-Woo

    2012-12-01

    In this research, we conducted trichloroethylene (TCE) reduction in a column filled with iron and iron-reducing bacteria (IRB) and developed a mathematical model to investigate the critical reactions between active species in iron/IRB/contaminant systems. The formation of ferrous iron (Fe(II)) in this system with IRB and zero-valent iron (ZVI, Fe(0)) coated with a ferric iron (Fe(III)) crust significantly affected TCE reduction and IRB respiration in various ways. This study presents a new framework for transformation property and reducing ability of both dissolved (Fe(II)(dissolved)) and solid form ferrous iron (Fe(II)(solid)). Results showed that TCE reduction was strongly depressed by Fe(II)(solid) rather than by other inhibitors (e.g., Fe(III) and lactate), suggesting that Fe(II)(solid) might reduce IRB activation due to attachment to IRB cells. Newly exposed Fe(0) from the released Fe(II)(dissolved) was a strong contributor to TCE reduction compared to Fe(II)(solid). In addition, our research confirmed that less Fe(II)(solid) production strongly supported long-term TCE reduction because it may create an easier TCE approach to Fe(0) or increase IRB growth. Our findings will aid the understanding of the contributions of iron media (e.g., Fe(II)(solid), Fe(II)(dissolved), Fe(III), and Fe(0)) to IRB for decontamination in natural groundwater systems. Copyright © 2012 Elsevier Ltd. All rights reserved.

  4. Effects of two-temperature model on cascade evolution in Ni and NiFe

    DOE PAGES

    Samolyuk, German D.; Xue, Haizhou; Bei, Hongbin; ...

    2016-07-05

    We perform molecular dynamics simulations of Ni ion cascades in Ni and equiatomic NiFe under the following conditions: (a) classical molecular dynamics (MD) simulations without consideration of electronic energy loss, (b) classical MD simulations with the electronic stopping included, and (c) using the coupled two-temperature MD (2T-MD) model that incorporates both the electronic stopping and the electron-phonon interactions. Our results indicate that the electronic effects are more profound in the higher-energy cascades, and that the 2T-MD model results in a smaller amount of surviving damage and smaller defect clusters, while less damage is produced in NiFe than in Ni.

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

    NASA Astrophysics Data System (ADS)

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

    2017-08-01

    The physics of embrittlement is dictated by the various interactions between the impurities/defects and the local structure in polycrystalline material systems. In this study, a physically motivated model that describes the degree of interaction of hydrogen (H) defects on the segregation behavior to α-Fe grain boundaries (GBs) is developed. Molecular statics simulations were performed to quantify the segregation behavior of 1-2 H atoms at various interstitial sites around the <100>, <110>, <111>, and <112> symmetric tilt GBs. The results provide insights into the concentration profile of hydrogen defects along different GBs. Furthermore, the model accurately links the intrinsic GB character by quantifying the segregation length scale for the individual GBs based on the segregation behavior of defects. Finally, the metrics provided in this work are essential to comprehensively understanding the effect of hydrogen on the macroscopic behavior of α-Fe.

  6. Effects of two-temperature model on cascade evolution in Ni and NiFe

    SciTech Connect

    Samolyuk, German D.; Xue, Haizhou; Bei, Hongbin; Weber, William J.

    2016-07-05

    We perform molecular dynamics simulations of Ni ion cascades in Ni and equiatomic NiFe under the following conditions: (a) classical molecular dynamics (MD) simulations without consideration of electronic energy loss, (b) classical MD simulations with the electronic stopping included, and (c) using the coupled two-temperature MD (2T-MD) model that incorporates both the electronic stopping and the electron-phonon interactions. Our results indicate that the electronic effects are more profound in the higher-energy cascades, and that the 2T-MD model results in a smaller amount of surviving damage and smaller defect clusters, while less damage is produced in NiFe than in Ni.

  7. Slag Behavior in Gasifiers. Part II: Constitutive Modeling of Slag

    SciTech Connect

    Massoudi, Mehrdad; Wang, Ping

    2013-02-07

    The viscosity of slag and the thermal conductivity of ash deposits are among two of the most important constitutive parameters that need to be studied. The accurate formulation or representations of the (transport) properties of coal present a special challenge of modeling efforts in computational fluid dynamics applications. Studies have indicated that slag viscosity must be within a certain range of temperatures for tapping and the membrane wall to be accessible, for example, between 1,300 °C and 1,500 °C, the viscosity is approximately 25 Pa·s. As the operating temperature decreases, the slag cools and solid crystals begin to form. Since slag behaves as a non-linear fluid, we discuss the constitutive modeling of slag and the important parameters that must be studied. We propose a new constitutive model, where the stress tensor not only has a yield stress part, but it also has a viscous part with a shear rate dependency of the viscosity, along with temperature and concentration dependency, while allowing for the possibility of the normal stress effects. In Part I, we reviewed, identify and discuss the key coal ash properties and the operating conditions impacting slag behavior.

  8. New Light on NO Bonding in Fe(III) Heme Proteins from Resonance Raman Spectroscopy and DFT Modeling

    PubMed Central

    Soldatova, Alexandra V.; Ibrahim, Mohammed; Olson, John S.; Czernuszewicz, Roman S.; Spiro, Thomas G.

    2010-01-01

    Visible and ultraviolet resonance Raman (RR) spectra are reported for FeIII(NO) adducts of myoglobin variants with altered polarity in the distal heme pockets. The stretching frequencies of the FeIII–NO and N–O bonds, νFeN and νNO, are negatively correlated, consistent with backbonding. However, the correlation shifts to lower νNO for variants lacking a distal histidine. DFT modeling reproduces the shifted correlations, and shows the shift to be associated with the loss of a lone-pair donor interaction from the distal histidine that selectively strengthens the N–O bond. However, when the model contains strongly electron-withdrawing substituents at the heme β-positions, νFeN and νNO become positively correlated. This effect results from FeIII–N–O bending, which is induced by lone pair donation to the NNO atom. Other mechanisms for bending are discussed, which likewise lead to a positive νFeN/νNO correlation, including thiolate ligation in heme proteins and electron-donating meso-substituents in heme models. The νFeN/νNO data for the Fe(III) complexes are reporters of heme pocket polarity and the accessibility of lone pair, Lewis base donors. Implications for biologically important processes, including NO binding, reductive nitrosylation and NO reduction, are discussed. PMID:20218710

  9. Cellular Shape Memory Alloy Structures: Experiments & Modeling (Part 1)

    DTIC Science & Technology

    2012-08-01

    AFOSR  Grant  #FA9550-­‐08-­‐1-­‐0313 Cellular  Shape  Memory   Alloy  Structures:   Experiments  &  Modeling J.  Shaw  (UM...2012 4. TITLE AND SUBTITLE Cellular Shape Memory Alloy Structures: Experiments & Modeling (Part 1) 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c...dense,  0.37  g/cc) Combine benefits of light-weight cellular structures with Shape Memory Alloy (SMA) adaptive behavior CombinaKon •Amplified

  10. Atomic data for a five-configuration model of Fe XIV

    NASA Technical Reports Server (NTRS)

    Bhatia, A. K.; Kastner, S. O.

    1993-01-01

    Collision strengths calculated in the distorted wave approximation are presented for electron excitation of Fe XIV at incident energies of 10, 20 and 30 Rydbergs. Configurations 3s(2)3p, 3s3p(2), 3s(2)3d, 3p(3), and 3s3p3d are included, comprising 40 levels, and wave function mixing coefficients are tabulated. Radiative transition rates are given for the same model using the Superstructure program.

  11. Atomic data for a five-configuration model of Fe XIV

    NASA Technical Reports Server (NTRS)

    Bhatia, A. K.; Kastner, S. O.

    1993-01-01

    Collision strengths calculated in the distorted wave approximation are presented for electron excitation of Fe XIV at incident energies of 10, 20 and 30 Rydbergs. Configurations 3s(2)3p, 3s3p(2), 3s(2)3d, 3p(3), and 3s3p3d are included, comprising 40 levels, and wave function mixing coefficients are tabulated. Radiative transition rates are given for the same model using the Superstructure program.

  12. Magnetic, magnetocaloric properties and phenomenological model in amorphous Fe60Ru20B20 alloy

    NASA Astrophysics Data System (ADS)

    Boutahar, A.; Lassri, H.; Hlil, E. K.

    2015-11-01

    Magnetic, magnetocaloric properties and phenomenological model of amorphous Fe60Ru20B20 alloy are investigated in detail. The amorphous alloy has been synthesized using melt spinning method. The magnetic transition nature undergoes a second-order magnetic phase transition from ferromagnetic to paramagnetic states with a Curie temperature of 254 K. Basis on the thermodynamic Maxwell's relation, magnetic entropy change (-ΔSM) is calculated. Further, we also report a theoretical investigation of the magnetocaloric effect using a phenomenological model. The best model parameters and their variation with temperature and the magnetic field were determined. The theoretical predictions are found to agree closely with experimental measurements.

  13. Modeling of the Microlensed Fe Kα Emission from the Quasar RX J1131-1231

    NASA Astrophysics Data System (ADS)

    Krawczynski, Henric; Chartas, George

    2017-08-01

    We present the results of detailed general relativistic ray tracing simulations of the microlensed Fe Kα emission from the gravitationally lensed quasar RX J1131-1231. The microlensing can amplify the extremely red and blueshifted emission from the innermost parts of the accretion flow. We present a systematic exploration of the quasar and microlensing parameter spaces. The comparison of the simulated energy spectra with RX J1131-1231 energy spectra obtained with the Chandra X-ray telescope allows us to constrain the spin and inclination of the black hole and the properties of the lensing galaxy including its stellar to dark matter mass ratio.

  14. Quasi-lattice model for the thermodynamic properties and microscopic structure of molten Fe-Si alloy

    NASA Astrophysics Data System (ADS)

    Kumar, A.; Jha, I. S.; Singh, B. P.

    2011-12-01

    The quasi-lattice model has been used to study the concentration dependant thermodynamic properties and microscopic structure of Fe-Si alloys in molten state. We have determined the free energy of mixing, excess entropy of mixing, the concentration-concentration structure factor in long wavelength limit [SCC(0)] and the Warren-Cowley short range order parameter (α1) of Fe-Si liquid alloy at 1873 K. The observed asymmetry in the properties of mixing of Fe-Si alloy in molten state is successfully explained on the basis of the quasi-lattice model. The analysis suggests that the Fe2Si complexes are most likely to exist in the liquid state and are strongly interacting in nature. The theoretical analysis suggests that the pairwise interaction energies between the species depend considerably on temperature and the alloy is more ordered towards Fe rich region.

  15. The locations of recent supernovae near the Sun from modelling 60Fe transport

    NASA Astrophysics Data System (ADS)

    Breitschwerdt, D.; Feige, J.; Schulreich, M. M.; Avillez, M. A. De.; Dettbarn, C.; Fuchs, B.

    2016-04-01

    The signature of 60Fe in deep-sea crusts indicates that one or more supernovae exploded in the solar neighbourhood about 2.2 million years ago. Recent isotopic analysis is consistent with a core-collapse or electron-capture supernova that occurred 60 to 130 parsecs from the Sun. Moreover, peculiarities in the cosmic ray spectrum point to a nearby supernova about two million years ago. The Local Bubble of hot, diffuse plasma, in which the Solar System is embedded, originated from 14 to 20 supernovae within a moving group, whose surviving members are now in the Scorpius-Centaurus stellar association. Here we report calculations of the most probable trajectories and masses of the supernova progenitors, and hence their explosion times and sites. The 60Fe signal arises from two supernovae at distances between 90 and 100 parsecs. The closest occurred 2.3 million years ago at present-day galactic coordinates l = 327°, b = 11°, and the second-closest exploded about 1.5 million years ago at l = 343°, b = 25°, with masses of 9.2 and 8.8 times the solar mass, respectively. The remaining supernovae, which formed the Local Bubble, contribute to a smaller extent because they happened at larger distances and longer ago (60Fe has a half-life of 2.6 million years). There are uncertainties relating to the nucleosynthesis yields and the loss of 60Fe during transport, but they do not influence the relative distribution of 60Fe in the crust layers, and therefore our model reproduces the measured relative abundances very well.

  16. The locations of recent supernovae near the Sun from modelling (60)Fe transport.

    PubMed

    Breitschwerdt, D; Feige, J; Schulreich, M M; de Avillez, M A; Dettbarn, C; Fuchs, B

    2016-04-07

    The signature of (60)Fe in deep-sea crusts indicates that one or more supernovae exploded in the solar neighbourhood about 2.2 million years ago. Recent isotopic analysis is consistent with a core-collapse or electron-capture supernova that occurred 60 to 130 parsecs from the Sun. Moreover, peculiarities in the cosmic ray spectrum point to a nearby supernova about two million years ago. The Local Bubble of hot, diffuse plasma, in which the Solar System is embedded, originated from 14 to 20 supernovae within a moving group, whose surviving members are now in the Scorpius-Centaurus stellar association. Here we report calculations of the most probable trajectories and masses of the supernova progenitors, and hence their explosion times and sites. The (60)Fe signal arises from two supernovae at distances between 90 and 100 parsecs. The closest occurred 2.3 million years ago at present-day galactic coordinates l = 327°, b = 11°, and the second-closest exploded about 1.5 million years ago at l = 343°, b = 25°, with masses of 9.2 and 8.8 times the solar mass, respectively. The remaining supernovae, which formed the Local Bubble, contribute to a smaller extent because they happened at larger distances and longer ago ((60)Fe has a half-life of 2.6 million years). There are uncertainties relating to the nucleosynthesis yields and the loss of (60)Fe during transport, but they do not influence the relative distribution of (60)Fe in the crust layers, and therefore our model reproduces the measured relative abundances very well.

  17. Coupled ADCIRC Model Systems Part I: HYCOM/ADCIRC Part II: HLRDHM/SWAN/ADCIRC

    NASA Astrophysics Data System (ADS)

    Kolar, R. L.; Dresback, K. M.; Blain, C. A.; Luettich, R.; Cooten, S. V.; Gourley, J. J.; Hong, Y.; Cambazoglu, M. K.; Szpilka, C.; Nemunaitis, K.; Szpilka, A.

    2010-12-01

    ADCIRC (Advanced CIRCulation) is a 2D/3D hydrodynamic model based on the St. Venant equations subject to the standard Boussinesq approximation; applications over its 20-year history range from predicting the effects of coastal dredging to developing a tidal database to estimating the extent of hurricane storm surge inundation. In order to extend the capabilities of ADCIRC and improve its predictive ability in these and other applications, the development team has been coupling ADCIRC to other models, either dynamically or one-way, depending on the physics of the problem. Herein, we discuss two such coupled systems. In the first, 3D baroclinic ADCIRC is coupled to the regional HYCOM model. The work is motivated by our interest in using an unstructured, high resolution, near-coastal model to capture the complex fluid dynamics that occurs in topographically-challenging regions. Specifically, this presentation will summarize the procedures as applied to the coupled HYCOM/ADCIRC system in the Northern Gulf of Mexico. In the second part of the presentation, 2D ADCIRC is dynamically coupled to the SWAN wave model, and the HLRDHM hydrologic model provides fresh water inflows for major rivers and tributaries. The objective of this work is to generate a more holistic description of coastal flooding due to the combined effects of hurricane storm surge and upland runoff. Furthermore, it addresses NOAA’s call for a “total water level” prediction system. Initially, it is being tested on the Tar-Neuse-Pamlico Sound basin in North Carolina; preliminary results from Hurricane Isabel hindcasts will be shown. Hurricane Isabel significant wave heights (m) and wind vectors (m/s) at 1600 UTC 18 September 2003 for the coastal regions of North Carolina using the coupled HLRDHM/SWAN/ADCIRC system.

  18. Implementing a predictive modeling program, part II: Use of motivational interviewing in a predictive modeling program.

    PubMed

    Calhoun, Jean; Admire, Kaye S

    2005-01-01

    This is the second article of a two-part series about issues encountered in implementing a predictive modeling program. Part I looked at how to effectively implement a program and discussed helpful hints and lessons learned for case managers who are required to change their approach to patients. In Part II, we discuss the readiness to change model, examine the spirit of motivational interviewing and related techniques, and explore how motivational interviewing is different from more traditional interviewing and assessment methods.

  19. Influence of lipids with hydroxyl-containing head groups on Fe2+ (Cu2+)/H2O2-mediated transformation of phospholipids in model membranes.

    PubMed

    Olshyk, Viktoriya N; Melsitova, Inna V; Yurkova, Irina L

    2014-01-01

    Under condition of ROS formation in lipid membranes, free radical reactions can proceed in both hydrophobic (peroxidation of lipids, POL) and polar (free radical fragmentation) parts of the bilayer. Free-radical fragmentation is typical for the lipids containing a hydroxyl group in β-position with respect to an ester or amide bond. The present study has been undertaken to investigate free-radical transformations of phospholipids in model membranes containing lipids able to undergo fragmentation in their polar part. Liposomes from egg yolk lecithin containing saturated or monounsaturated glycero- and sphingolipids were subjected to the action of an HO* - generating system - Fe(2+)(Cu(2+))/H2O2/Asc, and the POL products were investigated. In parallel with this, the effects of monoacylglycerols and scavengers of reactive species on Fe(2+)(Cu(2+))/H2O2/Asc - mediated free-radical fragmentation of phosphatidylglycerols were studied. Hydroxyl-containing sphingolipids and glycerolipids, which undergo free-radical fragmentation under such conditions, manifested antioxidant properties in the model membranes. In the absence of HO groups in the lipid structure, the effect was either pro-oxidant or neutral. Monoacylglycerols slowed down the rate of both peroxidation in the hydrophobic part and free-radical fragmentation in the hydrophilic part of phospholipid membrane. Scavengers of reactive species inhibited the fragmentation of phosphatidylglycerol substantially. Thus, the ability of hydroxyl-containing lipids to undergo free-radical fragmentation in polar part apparently makes a substantial contribution to the mechanism of their protector action.

  20. Identification of a catalytic iron-hydride at the H-cluster of [FeFe]-hydrogenase

    SciTech Connect

    Mulder, David W.; Guo, Yisong; Ratzloff, Michael W.; King, Paul W.

    2016-12-14

    Hydrogenases couple electrochemical potential to the reversible chemical transformation of H2 and protons, yet the reaction mechanism and composition of intermediates are not fully understood. In this Communication we describe the biophysical properties of a hydride-bound state (Hhyd) of the [FeFe]-hydrogenase from Chlamydomonas reinhardtii. The catalytic H-cluster of [FeFe]-hydrogenase consists of a [4Fe-4S] subcluster ([4Fe-4S]H) linked by a cysteine thiol to an azadithiolate-bridged 2Fe subcluster ([2Fe]H) with CO and CN- ligands. Mossbauer analysis and density functional theory (DFT) calculations show that Hhyd consists of a reduced [4Fe-4S]H+ coupled to a diferrous [2Fe]H with a terminally bound Fe-hydride. The existence of the Fe-hydride in Hhyd was demonstrated by an unusually low Mossbauer isomer shift of the distal Fe of the [2Fe]H subcluster. As a result, a DFT model of Hhyd shows that the Fe-hydride is part of a H-bonding network with the nearby bridging azadithiolate to facilitate fast proton exchange and catalytic turnover.

  1. Identification of a catalytic iron-hydride at the H-cluster of [FeFe]-hydrogenase

    DOE PAGES

    Mulder, David W.; Guo, Yisong; Ratzloff, Michael W.; ...

    2016-12-14

    Hydrogenases couple electrochemical potential to the reversible chemical transformation of H2 and protons, yet the reaction mechanism and composition of intermediates are not fully understood. In this Communication we describe the biophysical properties of a hydride-bound state (Hhyd) of the [FeFe]-hydrogenase from Chlamydomonas reinhardtii. The catalytic H-cluster of [FeFe]-hydrogenase consists of a [4Fe-4S] subcluster ([4Fe-4S]H) linked by a cysteine thiol to an azadithiolate-bridged 2Fe subcluster ([2Fe]H) with CO and CN- ligands. Mossbauer analysis and density functional theory (DFT) calculations show that Hhyd consists of a reduced [4Fe-4S]H+ coupled to a diferrous [2Fe]H with a terminally bound Fe-hydride. The existence ofmore » the Fe-hydride in Hhyd was demonstrated by an unusually low Mossbauer isomer shift of the distal Fe of the [2Fe]H subcluster. As a result, a DFT model of Hhyd shows that the Fe-hydride is part of a H-bonding network with the nearby bridging azadithiolate to facilitate fast proton exchange and catalytic turnover.« less

  2. Photoinduced hydrogen evolution in supramolecular devices with a rhenium photosensitizer linked to FeFe-hydrogenase model complexes.

    PubMed

    Liu, Jianhui; Jiang, Weina

    2012-08-28

    Coordination of the pyridyl-attached diiron azadithiolate hexacarbonyl complexes (2 and 3) through the pyridyl nitrogen to the Re on 10-phenanthroline rhenium (5a) and 2,9-diphenyl-1,10-phenanthroline rhenium (5b) forms novel [Re-Fe] complexes 7a, 7b and 8 respectively. Under visible light illumination using triethylamine as a sacrificial electron donor and [Re-Fe] type complexes (7a, 7b or 8) as catalysts, remarkably increased efficiency was observed for photoinduced hydrogen production with a turnover number reaching 11.8 from complex 7a and 8.75 from 7b. To the best of our knowledge, these are the best values compared to other [Re-Fe] photocatalysts reported so far. In contrast to the parent molecules, the turnover number by the intermolecular combination of complexes 6a and 2 showed a value of 5.23, and that from 6b and 2 is 3.8, while no H(2) was detected from 8a and 3 under the same experimental conditions. Obviously, the intramolecular combination of rhenium(I) and [2Fe2S] as a catalyst is promising for efficient H(2) evolution, and it is better than the intermolecular multi-component system.

  3. Comparisons of Na densities, Fe densities, and temperature measured over south polar cap with model predictions

    NASA Astrophysics Data System (ADS)

    Chu, X.; Gardner, C. S.; Vondrak, T.; Murray, B.; Plane, J. M.; Roble, R. G.; Espy, P. J.; Kawahara, T.

    Mesospheric Na and Fe layer densities and temperatures were measured by lidar systems at the South Pole, Syowa (69S, 39E), and Rothera (67.5S, 68.0W) during the past several years. Comparison of the wintertime temperatures measured above these sites with TIME-GCM predictions, suggests that the model over-estimates the compressional heating associated with downwelling. When simulating the winter Na and Fe densities at the pole using the UEA 1-D chemistry models, a 2-D general circulation model SOCRATES was used to predict the meridional and downward vertical transportation of O, H, etc. from the sunlit lower latitude into the polar vortex. However, the simulation indicates that the circulation, especially downward transport into the polar vortex, is overestimated by the general circulation model. Thus, the wintertime Na layer nearly disappears in the chemistry model, which does not agree with the maximum Na abundance observed in winter. In summer, the model correctly predicts the observed depletion of the metal atoms below 90 km. This results from the uptake of the metals onto ice particles, which seem to be a persistent feature of the summertime upper mesosphere at high latitudes. This paper will show that the observed seasonal behavior of the metal layers provides a rigorous test of general circulation models in the upper mesosphere.

  4. An Integrated Modeling Approach for Predicting Process Maps of Residual Stress and Distortion in a Laser Weld: A Combined CFD-FE Methodology

    NASA Astrophysics Data System (ADS)

    Turner, Richard P.; Panwisawas, Chinnapat; Sovani, Yogesh; Perumal, Bama; Ward, R. Mark; Brooks, Jeffery W.; Basoalto, Hector C.

    2016-10-01

    Laser welding has become an important joining methodology within a number of industries for the structural joining of metallic parts. It offers a high power density welding capability which is desirable for deep weld sections, but is equally suited to performing thinner welded joints with sensible amendments to key process variables. However, as with any welding process, the introduction of severe thermal gradients at the weld line will inevitably lead to process-induced residual stress formation and distortions. Finite element (FE) predictions for weld simulation have been made within academia and industrial research for a number of years, although given the fluid nature of the molten weld pool, FE methodologies have limited capabilities. An improvement upon this established method would be to incorporate a computational fluid dynamics (CFD) model formulation prior to the FE model, to predict the weld pool shape and fluid flow, such that details can be fed into FE from CFD as a starting condition. The key outputs of residual stress and distortions predicted by the FE model can then be monitored against the process variables input to the model. Further, a link between the thermal results and the microstructural properties is of interest. Therefore, an empirical relationship between lamellar spacing and the cooling rate was developed and used to make predictions about the lamellar spacing for welds of different process parameters. Processing parameter combinations that lead to regions of high residual stress formation and high distortion have been determined, and the impact of processing parameters upon the predicted lamellar spacing has been presented.

  5. Atomistic modeling of L10 FePt: path to HAMR 5Tb/in2

    NASA Astrophysics Data System (ADS)

    Chen, Tianran; Benakli, Mourad; Rea, Chris

    2015-03-01

    Heat assisted magnetic recording (HAMR) is a promising approach for increasing the storage density of hard disk drives. To increase data density, information must be written in small grains, which requires materials with high anisotropy energy such as L10 FePt. On the other hand, high anisotropy implies high coercivity, making it difficult to write the data with existing recording heads. This issue can be overcome by the technique of HAMR, where a laser is used to heat the recording medium to reduce its coercivity while retaining good thermal stability at room temperature due to the large anisotropy energy. One of the keys to the success of HAMR is the precise control of writing process. In this talk, I will propose a Monte Carlo simulation, based on an atomistic model, that would allow us to study the magnetic properties of L10 FePt and dynamics of spin reversal for the writing process in HAMR.

  6. Microstructural characterization of irradiated Fe-Cu-Ni-P model steels

    SciTech Connect

    Miller, M.K.; Hoelzer, D.T.; Ebrahimi, F.; Hawthorne, J.R.; Burke, M.G.

    1987-01-01

    The microstructure of Fe-Cu-Ni-P model pressure vessel steels after neutron irradiation and thermal aging has been characterized by atom probe field-ion microscopy and augmented by transmission electron microscopy. High densities of small, roughly spherical or disc shaped copper clusters/precipitates were observed in the neutron irradiated alloys that contained copper. Small spherical phosphorus clusters were observed in the irradiated copper-free alloys, and copper phosphides were observed in a high phosphorus Fe-Cu-Ni-P alloy. None of these clusters/precipitates were observed in the thermally aged materials. The increases in the tensile and yield strengths that were observed after neutron irradiation resulted from these clusters and other lattice defects. 14 refs., 8 figs., 2 tabs.

  7. Reaction pathways of model compounds of biomass-derived oxygenates on Fe/Ni bimetallic surfaces

    NASA Astrophysics Data System (ADS)

    Yu, Weiting; Chen, Jingguang G.

    2015-10-01

    Controlling the activity and selectivity of converting biomass-derivatives to fuels and valuable chemicals is critical for the utilization of biomass feedstocks. There are primarily three classes of non-food competing biomass, cellulose, hemicellulose and lignin. In the current work, glycolaldehyde, furfural and acetaldehyde are studied as model compounds of the three classes of biomass-derivatives. Monometallic Ni(111) and monolayer (ML) Fe/Ni(111) bimetallic surfaces are studied for the reaction pathways of the three biomass surrogates. The ML Fe/Ni(111) surface is identified as an efficient surface for the conversion of biomass-derivatives from the combined results of density functional theory (DFT) calculations and temperature programmed desorption (TPD) experiments. A correlation is also established between the optimized adsorption geometry and experimental reaction pathways. These results should provide helpful insights in catalyst design for the upgrading and conversion of biomass.

  8. Experimental Validation of FE/BEM Dynamic Strain Model Under Diffuse Acoustic Field Loading

    NASA Technical Reports Server (NTRS)

    Tsoi, W. Ben; Gardner, Bryce; Cotoni, Vincent

    2010-01-01

    Structural finite element (FE) models naturally output displacement or acceleration response data. However, they can also be used to compute stress, internal forces, and strain response. When coupled with a boundary element model (BEM) of the fluid surrounding the structure, a fully coupled analysis can be performed. Modeling a diffuse acoustic field in the BEM fluid provides an excitation like that found when the structure is placed in a reverberation chamber. Fully coupling the structural FE model to the acoustic BEM model provides a means to predict not only the acceleration response of the panel to diffuse field loading, but also the ability to predict the dynamic stress and strain response. This type of model has been available with current predictive tools, but experimental validation of the prediction of dynamic stress or strain is difficult to find. An aluminum panel was instrumented with accelerometers and strain gages and hung in a reverberation room and subjected to a diffuse acoustic field. This paper presents the comparison of the experimental and predicted results.

  9. Mixed-symmetry 2 sup + state of sup 56 Fe in realistic shell model

    SciTech Connect

    Nakada, H. ); Otsuka, T. ); Sebe, T. )

    1991-08-26

    The mixed-symmetry 2{sup +} state of {sup 56}Fe is investigated by a large-scale shell-model calculation. We can reproduce the experimental energy levels by the Kuo-Brown interaction, as well as the {ital E}2 and {ital M}1 transition probabilities. The ({ital e},{ital e}{prime}) form factors are also reproduced by including the core-polarization effect. By inspecting the shell-model wave functions thus tested, it is found that the 2{sub 2}{sup +} and 2{sub 4}{sup +} states share a large fraction of the mixed-symmetry component.

  10. Towards a Measurement of the Half-Life of {sup 60}Fe for Stellar and Early Solar System Models

    SciTech Connect

    Ostdiek, K.; Anderson, T.; Bauder, W.; Bowers, M.; Collon, P.; Dressler, R.; Greene, J.; Kutschera, W.; Lu, W.; Paul, M.

    2015-10-15

    Radioisotopes, produced in stars and ejected into the Interstellar Medium, are important for constraining stellar and early Solar System (ESS) models. In particular, the half-life of the radioisotope, Fe-60, can have an impact on calculations for the timing for ESS events, the distance to nearby Supernovae, and the brightness of individual, non-steady-state Fe gamma ray sources in the Galaxy. A half-life measurement has been undertaken at the University of Notre Dame and measurements of the Fe-60/Fe-56 concentration of our samples using Accelerator Mass Spectrometry has begun. This result will be coupled with an activity measurement of the isomeric decay in Co-60, which is the decay product of Fe. Preliminary half-life estimates of (2.53 +/- 0.24) x 10(6) years seem to confirm the recent measurement by Rugel et al. (2009). (C) 2015 Elsevier B.V. All rights reserved.

  11. Towards a measurement of the half-life of 60Fe for stellar and early Solar System models

    NASA Astrophysics Data System (ADS)

    Ostdiek, K.; Anderson, T.; Bauder, W.; Bowers, M.; Collon, P.; Dressler, R.; Greene, J.; Kutschera, W.; Lu, W.; Paul, M.; Robertson, D.; Schumann, D.; Skulski, M.; Wallner, A.

    2015-10-01

    Radioisotopes, produced in stars and ejected into the Interstellar Medium, are important for constraining stellar and early Solar System (ESS) models. In particular, the half-life of the radioisotope, 60Fe, can have an impact on calculations for the timing for ESS events, the distance to nearby Supernovae, and the brightness of individual, non-steady-state 60Fe gamma ray sources in the Galaxy. A half-life measurement has been undertaken at the University of Notre Dame and measurements of the 60Fe/56Fe concentration of our samples using Accelerator Mass Spectrometry has begun. This result will be coupled with an activity measurement of the isomeric decay in 60Co, which is the decay product of 60Fe. Preliminary half-life estimates of (2.53 ± 0.24) × 106 years seem to confirm the recent measurement by Rugel et al. (2009).

  12. Study of perpendicular anisotropy L1{sub 0}-FePt pseudo spin valves using a micromagnetic trilayer model

    SciTech Connect

    Ho, Pin; Evans, Richard F. L.; Chantrell, Roy W.; Han, Guchang; Chow, Gan-Moog; Chen, Jingsheng

    2015-06-07

    A trilayer micromagnetic model based on the Landau-Lifshitz-Bloch equation of motion is utilized to study the properties of L1{sub 0}-FePt/TiN/L1{sub 0}-FePt pseudo spin valves (PSVs) in direct comparison with experiment. Theoretical studies give an insight on the crystallographic texture, magnetic properties, reversal behavior, interlayer coupling effects, and magneto-transport properties of the PSVs, in particular, with varying thickness of the top L1{sub 0}-FePt and TiN spacer. We show that morphological changes in the FePt layers, induced by varying the FePt layer thickness, lead to different hysteresis behaviors of the samples, caused by changes in the interlayer and intralayer exchange couplings. Such effects are important for the optimization of the PSVs due to the relationship between the magnetic properties, domain structures, and the magnetoresistance of the device.

  13. Association of metals (Cd, Fe, As, Ni, Cu, Zn and Mn) with cigarette butts in northern part of the Persian Gulf.

    PubMed

    Dobaradaran, Sina; Nabipour, Iraj; Saeedi, Reza; Ostovar, Afshin; Khorsand, Maryam; Khajeahmadi, Nahid; Hayati, Reza; Keshtkar, Mozhgan

    2017-07-01

    Cigarette butts are the most common form of litter in the marine environment and represent potential point sources for environmental contamination. The metals leached from cigarette butts have not been studied well in the marine environment. In this study, the levels of metals (Cd, Fe, As, Ni, Cu, Zn and Mn) in cigarette butts were monitored at nine stations along the northern part of the Persian Gulf in Bushehr coastal areas in summer 2015 with a sampling time interval of 10 days. The Cd, Fe, As, Ni, Cu, Zn and Mn contents of cigarette butts were found to vary widely between 0.16 and 0.67 μg/g, 79.01 and 244.97 μg/g, 0.12 and 0.48 μg/g, 1.13 and 3.27 μg/g, 4.29 and 12.29 μg/g, 6.39 and 21.17 μg/g, and 38.29 and 123.1 μg/g, respectively. A Wilcoxon signed rank test showed that there were no significant differences between the Cd, Fe, As, Ni, Cu, Zn and Mn contents of cigarette butts at different sampling times. Considering the estimated number of cigarette butts littered annually, the results of this study indicated that considerable metals including Cd, Fe, As, Ni, Cu, Zn and Mn may enter the marine environment each year from cigarette litter alone. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/.

  14. Improved atomistic Monte Carlo models based on ab-initio-trained neural networks: Application to FeCu and FeCr alloys

    NASA Astrophysics Data System (ADS)

    Castin, N.; Messina, L.; Domain, C.; Pasianot, R. C.; Olsson, P.

    2017-06-01

    We significantly improve the physical models underlying atomistic Monte Carlo (MC) simulations, through the use of ab initio fitted high-dimensional neural network potentials (NNPs). In this way, we can incorporate energetics derived from density functional theory (DFT) in MC, and avoid using empirical potentials that are very challenging to design for complex alloys. We take significant steps forward from a recent work where artificial neural networks (ANNs), exclusively trained on DFT vacancy migration energies, were used to perform kinetic MC simulations of Cu precipitation in Fe. Here, a more extensive transfer of knowledge from DFT to our cohesive model is achieved via the fitting of NNPs, aimed at accurately mimicking the most important aspects of the ab initio predictions. Rigid-lattice potentials are designed to monitor the evolution during the simulation of the system energy, thus taking care of the thermodynamic aspects of the model. In addition, other ANNs are designed to evaluate the activation energies associated with the MC events (migration towards first-nearest-neighbor positions of single point defects), thereby providing an accurate kinetic modeling. Because our methodology inherently requires the calculation of a substantial amount of reference data, we design as well lattice-free potentials, aimed at replacing the very costly DFT method with an approximate, yet accurate and considerably more computationally efficient, potential. The binary FeCu and FeCr alloys are taken as sample applications considering the extensive literature covering these systems.

  15. Predictions of the Hunt-Lu array model compared with measurements for the growth undercooling of Al{sub 3}Fe dendrites in Al-Fe alloys

    SciTech Connect

    Liang, D.; Jones, H.

    1997-10-01

    Earlier contributions by the authors reported the first measurements of growth temperature as a function of growth velocity V and alloy concentration C{sub 0} for a dendritic intermetallic phase (Al{sub 3}Fe, in Al-rich Al-Fe alloys). Comparison with predictions of the model of Kurz, Giovanola and Trivedi (KGT model) of dendrite growth of a needle gave predicted {Delta}T a factor between 1.1 and 2.5 above the measured values. A subsequent paper presented evidence that the Al{sub 3}Fe dendrite tips were indeed needle-like under the conditions studied, as distinct from the plate-like morphology that develops behind the dendrite tips. The KGT model predicts T{sub G} and {Delta}T on the basis that marginal stability determines the operating condition at the dendrite tip. The present purpose is to compare the measurements with predictions of the more recently developed array model of Hunt and Lu.

  16. Epitaxial Fe/Y2O3 interfaces as a model system for oxide-dispersion-strengthened ferritic alloys

    NASA Astrophysics Data System (ADS)

    Kaspar, T. C.; Bowden, M. E.; Wang, C. M.; Shutthanandan, V.; Overman, N. R.; van Ginhoven, R. M.; Wirth, B. D.; Kurtz, R. J.

    2015-02-01

    The fundamental mechanisms underlying the superior radiation tolerance properties of oxide-dispersion-strengthened ferritic steels and nanostructured ferritic alloys are poorly understood. Thin film heterostructures of Fe/Y2O3 can serve as a model system for fundamental studies of radiation damage. Epitaxial thin films of Y2O3 were deposited by pulsed laser deposition on 8% Y:ZrO2 (YSZ) substrates with (1 0 0), (1 1 0), and (1 1 1) orientation. Metallic Fe was subsequently deposited by molecular beam epitaxy. Characterization by X-ray diffraction and Rutherford backscattering spectrometry in the channeling geometry revealed a degree of epitaxial or axiotaxial orientation for Fe(2 1 1) deposited on Y2O3(1 1 0)/YSZ(1 1 0). In contrast, Fe on Y2O3(1 1 1)/YSZ(1 1 1) was fully polycrystalline, and Fe on Y2O3(1 0 0)/YSZ(1 0 0) exhibited out-of-plane texture in the [1 1 0] direction with little or no preferential in-plane orientation. Scanning transmission electron microscopy imaging of Fe(2 1 1)/Y2O3(1 1 0)/YSZ(1 10) revealed a strongly islanded morphology for the Fe film, with no epitaxial grains visible in the cross-sectional sample. Well-ordered Fe grains with no orientation to the underlying Y2O3 were observed. Well-ordered crystallites of Fe with both epitaxial and non-epitaxial orientations on Y2O3 are a promising model system for fundamental studies of radiation damage phenomena. This is illustrated with preliminary results of He bubble formation following implantation with a helium ion microscope. He bubble formation is shown to preferentially occur at the Fe/Y2O3 interface.

  17. Magnetization of ultrathin [Fe1-cNic]n alloy nanojunctions between Fe or Co leads using an Ising EFT-MFT model

    NASA Astrophysics Data System (ADS)

    Moujaes, Elie A.; Aguiar, L. V.; Ghantous, M. Abou

    2017-02-01

    The Fe and Ni sublattice magnetizations of ultrathin iron-nickel alloy nanonjunctions [Fe1-cNic] between Fe and Co leads are inspected. For c ≤ 0.4 , the alloy has a bcc structure and becomes fcc otherwise. A combined EFT and MFT treatment is used to obtain the sublattice magnetizations of Fe and Ni in the individual layers as a function of temperature and concentration. This is achieved by calculating single site spin correlations within EFT and making use of reliable experimental data such as lattice parameters a, stiffness spin constants D, and Curie temperatures Tc leading to reasonable values of the exchange parameters J. According to our model, the alloys forming the bcc nanojunctions we examine (c = 0.0841 , 0.204 , 0.268) are ferrimagnetic with the absence of a compensation temperature while those for the fcc structures (c = 0.5 , 0.81) are ferromagnetic. These EFT results feed the MFT calculations for the nanojunction from the interface inwards. The effect of adding several alloy layers to both bcc and fcc types is also considered. The sublattice magnetizations are necessary elements for certain spin dynamic computations, such as ballistic magnon transport across embedded nanojunctions in magnonics.

  18. Microstructure and mechanical properties of ultrafine-grained Fe-14Cr and ODS Fe-14Cr model alloys

    NASA Astrophysics Data System (ADS)

    Auger, M. A.; Leguey, T.; Muñoz, A.; Monge, M. A.; de Castro, V.; Fernández, P.; Garcés, G.; Pareja, R.

    2011-10-01

    Reduced activation ferritic Fe-14 wt%Cr and Fe-14 wt%Cr-0.3 wt%Y 2O 3 alloys were produced by mechanical alloying and hot isostatic pressing followed by forging and heat treating. The alloy containing Y 2O 3 developed a submicron-grained structure with homogeneous dispersion of oxide nanoparticles that enhanced the tensile properties in comparison to the Y 2O 3 free alloy. Strengthening induced by the Y 2O 3 dispersion appears to be effective up to 873 K, at least. A uniform distribution of Cr-rich precipitates, stable upon a heat treatment at 1123 K for 2 h, was also found in both alloys.

  19. Cavitation Influence in 1D Part-load Vortex Models

    NASA Astrophysics Data System (ADS)

    Dörfler, P. K.

    2016-11-01

    Residual swirl in the draft tube of Francis turbines may cause annoying low- frequency pulsation of pressure and power output, in particular during part-load operation. A 1D analytical model for these dynamic phenomena would enable simulation by some conventional method for computing hydraulic transients. The proper structure of such a model has implications for the prediction of prototype behaviour based on laboratory tests. The source of excitation as well as the dynamic transmission behaviour of the draft tube flow may both be described either by lumped or distributed parameters. The distributed version contains more information and, due to limited possibilities of identification, some data must be estimated. The distributed cavitation compliance is an example for this dilemma. In recent publications, the customary assumption of a constant wave speed has produced dubious results. The paper presents a more realistic model for distributed compressibility. The measured influence of the Thoma number is applied with the local cavitation factor. This concept is less sensitive to modelling errors and explains both the Thoma and Froude number influence. The possible effect of the normally unknown non-condensable gas content in the vortex cavity is shortly commented. Its measurement in future tests is recommended. It is also recommended to check the available analytical vortex models for possible dispersion effects.

  20. MEMO2 MEthane goes MObile - MEasurements and Modelling Part 1

    NASA Astrophysics Data System (ADS)

    Walter, Sylvia; Röckmann, Thomas

    2017-04-01

    MEMO2, a European Training Network with more than 20 collaborators from 7 countries, will identify and evaluate methane emissions and support mitigation measures by I) developing new and advanced mobile methane (CH4) measurements tools and networks, II) isotopic source identification, and III) modelling at different scales. Next to the scientific approach of MEMO2, the training plays an important role in this type of project and the focus lays on educating a new generation of "cross-thinking" scientists, which are able to "out of the box thinking" and effectively implement novel measurement and modelling tools in an interdisciplinary and intersectoral context. Central elements of the training are individual, network-wide, and international training, which should be in balance with the scientific part of the project. This presentation will deal with the challenges of setting up and coordinating a scientific network, which is focussing on the training of researchers in an international consortium.

  1. Compartmental models for apical efflux by P-glycoprotein. Part 1. Evaluation of model complexity

    PubMed Central

    Nagar, Swati; Tucker, Jalia; Weiskircher, Erica A.; Bhoopathy, Siddhartha; Hidalgo, Ismael J.; Korzekwa, Ken

    2013-01-01

    Purpose With the goal of quantifying P-gp transport kinetics, Part 1 of these manuscripts evaluates different compartmental models and Part 2 applies these models to kinetic data. Methods Models were developed to simulate the effect of apical efflux transporters on intracellular concentrations of six drugs. The effect of experimental variability on model predictions was evaluated. Several models were evaluated, and characteristics including membrane configuration, lipid content, and apical surface area (asa) were varied. Results Passive permeabilities from MDCK-MDR1 cells in the presence of cyclosporine gave lower model errors than from MDCK control cells. Consistent with the results in Part 2, model configuration had little impact on calculated model errors. The 5-compartment model was the simplest model that reproduced experimental lag times. Lipid content and asa had minimal effect on model errors, predicted lag times, and intracellular concentrations. Including endogenous basolateral uptake activity can decrease model errors. Models with and without explicit membrane barriers differed markedly in their predicted intracellular concentrations for basolateral drug exposure. Single point data resulted in clearances similar to time course data. Conclusions Compartmental models are useful to evaluate the impact of efflux transporters on intracellular concentrations. Whereas a 3-compartment model may be sufficient to predict the impact of transporters that efflux drugs from the cell, a 5-compartment model with explicit membranes may be required to predict intracellular concentrations when efflux occurs from the membrane. More complex models including additional compartments may be unnecessary. PMID:24019023

  2. Modeling of afforestation possibilities on one part of Hungary

    NASA Astrophysics Data System (ADS)

    Bozsik, Éva; Riczu, Péter; Tamás, János; Burriel, Charles; Helilmeier, Hermann

    2015-04-01

    Agroforestry systems are part of the history of the European Union rural landscapes, but the regional increase of size of agricultural parcels had a significant effect on European land use in the 20th century, thereby it has radically reduced the coverage of natural forest. However, this cause conflicts between interest of agricultural and forestry sectors. The agroforestry land uses could be a solution of this conflict management. One real - ecological - problem with the remnant forests and new forest plantation is the partly missing of network function without connecting ecological green corridors, the other problem is verifiability for the agroforestry payment system, monitoring the arable lands and plantations. Remote sensing methods are currently used to supervise European Union payments. Nowadays, next to use satellite imagery the airborne hyperspectral and LiDAR (Light Detection And Ranging) remote sensing technologies are becoming more widespread use for nature, environmental, forest, agriculture protection, conservation and monitoring and it is an effective tool for monitoring biomass production. In this Hungarian case study we made a Spatial Decision Support System (SDSS) to create agroforestry site selection model. The aim of model building was to ensure the continuity of ecological green corridors, maintain the appropriate land use of regional endowments. The investigation tool was the more widely used hyperspectral and airborne LiDAR remote sensing technologies which can provide appropriate data acquisition and data processing tools to build a decision support system

  3. Bacterial Pu(V) reduction in the absence and presence of Fe(III)-NTA: modeling and experimental approach.

    PubMed

    Deo, Randhir P; Rittmann, Bruce E; Reed, Donald T

    2011-09-01

    Plutonium (Pu), a key contaminant at sites associated with the manufacture of nuclear weapons and with nuclear-energy wastes, can be precipitated to "immobilized" plutonium phases in systems that promote bioreduction. Ferric iron (Fe(3+)) is often present in contaminated sites, and its bioreduction to ferrous iron (Fe(2+)) may be involved in the reduction of Pu to forms that precipitate. Alternately, Pu can be reduced directly by the bacteria. Besides Fe, contaminated sites often contain strong complexing ligands, such as nitrilotriacetic acid (NTA). We used biogeochemical modeling to interpret the experimental fate of Pu in the absence and presence of ferric iron (Fe(3+)) and NTA under anaerobic conditions. In all cases, Shewanella alga BrY (S. alga) reduced Pu(V)(PuO(2) (+)) to Pu(III), and experimental evidence indicates that Pu(III) precipitated as PuPO(4(am).) In the absence of Fe(3+) and NTA, reduction of PuO(2) (+) was directly biotic, but modeling simulations support that PuO(2) (+) reduction in the presence of Fe(3+) and NTA was due to an abiotic stepwise reduction of PuO(2) (+) to Pu(4+), followed by reduction of Pu(4+) to Pu(3+), both through biogenically produced Fe(2+). This means that PuO(2) (+) reduction was slowed by first having Fe(3+) reduced to Fe(2+). Modeling results also show that the degree of PuPO(4(am)) precipitation depends on the NTA concentration. While precipitation out-competes complexation when NTA is present at the same or lower concentration than Pu, excess NTA can prevent precipitation of PuPO(4(am)).

  4. Thermodynamic modeling of oxide phases in the Fe-Mn-O system

    NASA Astrophysics Data System (ADS)

    Kang, Youn-Bae; Jung, In-Ho

    2016-11-01

    A critical evaluation and thermodynamic modeling for thermodynamic properties of all oxide phases and phase diagrams in the Fe-Mn-O system are presented. Optimized Gibbs energy parameters for the thermodynamic models of the oxide phases were obtained which reproduce all available and reliable experimental data within error limits from 298 K to above the liquidus temperatures at all compositions covering from known oxide phases, and oxygen partial pressure from metal saturation to 0.21 bar. The optimized thermodynamic properties and phase diagrams are believed to be the best estimates presently available. Two spinel phases (cubic and tetragonal) were modeled using Compound Energy Formalism (CEF) with the use of physically meaningful parameters. The present Fe-Mn spinel solutions can be integrated into a larger spinel solution database, which has been already developed. The database of the model parameters can be used along with a software for Gibbs energy minimization in order to calculate any type of phase diagram section and thermodynamic properties.

  5. Multiaxial cyclic ratcheting in coiled tubing -- Part 1: Theoretical modeling

    SciTech Connect

    Rolovic, R.; Tipton, S.M.

    2000-04-01

    Coiled tubing is a long, continuous string of steel tubing that is used in the oil well drilling and servicing industry. Bending strains imposed on coiled tubing as it is deployed and retrieved from a well are considerably into the plastic regime and can be as high as 3%. Progressive growth of tubing diameter occurs when tubing is cyclically bent-straightened under constant internal pressure, regardless of the fact that the hoop stress imposed by typical pressure levels is well below the material's yield strength. A new incremental plasticity model is proposed in this study that can predict multiaxial cyclic ratcheting in coiled tubing more accurately than the conventional plasticity models. A new hardening rule is presented based on published experimental observations. The model also implements a new plastic modulus function. The predictions based on the new theory correlate well with experimental results presented in Part 2 of this paper. Some previously unexpected trends in coiled tubing deformation behavior were observed and correctly predicted using the proposed model.

  6. Tree Modeling with Real Tree-Parts Examples.

    PubMed

    Xie, Ke; Yan, Feilong; Sharf, Andrei; Deussen, Oliver; Huang, Hui; Chen, Baoquan

    2016-12-01

    We introduce a 3D tree modeling technique that utilizes examples of real trees to enhance tree creation with realistic structures and fine-level details. In contrast to previous works that use smooth generalized cylinders to represent tree branches, our method generates realistic looking tree models with complex branching geometry by employing an exemplar database consisting of real-life trees reconstructed from scanned data. These trees are sliced into representative parts (denoted as tree-cuts), representing trunk logs and branching structures. In the modeling process, tree-cuts are positioned in space in an intuitive manner, serving as efficient proxies that guide the creation of the complete tree. Allometry rules are taken into account to ensure reasonable relations between adjacent branches. Realism is further enhanced by automatically transferring geometric textures from our database onto tree branches as well as by guided growing of foliage. Our results demonstrate the complexity and variety of trees that can be generated with our method within few minutes. We carry a user study to test the effectiveness of our modeling technique.

  7. Modeling in biomedical informatics: an exploratory analysis part 2.

    PubMed

    Hasman, A; Haux, R

    2007-01-01

    Modeling is a significant part of research, education and practice in biomedical and health informatics. Our objective was to explore which types of models of processes are used in current biomedical/health informatics research, as reflected in publications of scientific journals in this field. Also, the implications for medical informatics curricula were investigated. Retrospective, prolective observational study on recent publications of the two official journals of the International Medical Informatics Association (IMIA), the International Journal of Medical Informatics (IJMI) and Methods of Information in Medicine (MIM). All publications of the years 2004 and 2005 from these journals were indexed according to a given list of model types. Random samples out of these publications were analysed in more depth. Three hundred and eighty-four publications have been analysed, 190 of IJMI and 194 of MIM. For publications in special issues (121 in IJMI) and special topics (132 in MIM) we found differences between theme-centered and conference-centered special issues/special topics (SIT) publications. In particular, we could observe a high variation between modeling in publications of theme-centered SITs. It became obvious that often sound formal knowledge as well as a strong engineering background is needed for carrying out this type of research. Usually, this knowledge and the related skills can be best provided in consecutive B.Sc. and M.Sc. programs in medical informatics (respectively, health informatics, biomedical informatics). If the focus should be primarily on health information systems and evaluation this can be offered in a M.Sc. program in medical informatics. In analysing the 384 publications it became obvious that modeling continues to be a major task in research, education and practice in biomedical and health informatics. Knowledge and skills on a broad range of model types are needed in biomedical/health informatics.

  8. Anisotropic Tensile Failure Model of Rapid Prototyping Parts - Fused Deposition Modeling (FDM)

    NASA Astrophysics Data System (ADS)

    Ahn, Sung Hoon; Baek, Changil; Lee, Sunyoung; Ahn, In Shup

    Stratasys' Fused Deposition Modeling (FDM) is a typical Rapid Prototyping (RP) process that can fabricate prototypes out of plastic materials, and the parts made from FDM were often used as load-carrying elements. Because FDM deposits materials in about 300 μm thin filament with designated orientation, parts made from FDM show anisotropic material behaviors. This paper proposes an analytic model to predict the tensile strength of FDM parts. Applying the Classical Lamination Theory and Tsai-Wu failure criterion, which were developed for laminated composite materials, a computer code was implemented to predict the failure of the FDM parts. The tensile strengths predicted by the analytic model were compared with those of the experimental data. The data and predicted values agreed reasonably well to prove the validity of the model.

  9. Kinetic model to explain the effect of ocean warming and acidification on the Fe(II) oxidation rate in oligotrophic and eutrophic natural waters

    NASA Astrophysics Data System (ADS)

    González-Dávila, M.; Samperio-Ramos, G.; Santana-Casiano, J. M.; Gonzallez, A. G.; Pérez-Almeida, N.

    2016-12-01

    The speciation of inorganic Fe(II) as a function of the pH and temperature have been modeled in order to elucidate the inorganic Fe(II) redox behavior over a wide range of scenarios of acidification and global warming of the upper ocean, as well as, changes due to natural ambient fluctuations of pH and temperature. In addition, a kinetic modeling approach has been carried out to elucidate the fractional contribution of most kinetically active Fe(II) species to the overall oxidation rate to improve our future and present knowledge with respect to redox iron chemistry in the marine systems. The kinetic model considers the interactions of Fe(II) with the major ions in seawater, including phosphate and silicate and the competition with copper with the ROS. The model has been applied to the experimental results in order to describe the effect of temperature and pH in the speciation of Fe(II) and to compute the fractional contribution of each Fe(II)-specie to the overall oxidation rate. The oxidation rates (kapp) of nanomolar levels of Fe(II) have been studied in seawater enriched with nutrients (SWEN) in air saturated conditions. The nutrient effect (nitrate, phosphate and silicate), on the oxidation of Fe(II), has been evaluated as a function of pH (7.2-8.2), temperature (5-35 ºC) and salinity (10-37.09). The oxidation of Fe(II) was faster in the presence of nutrient with the change in the Fe(II) oxidation rates (Δlogkapp) more intensive at higher temperatures over the entire pH range studied. From the model it can be observed that the inorganic speciation of Fe(II) is controlled largely by pH, either in SW or in SWEN. A greater presence of Fe-nutrient reactive species (FeH3SiO4+ and FePO4-) in SWEN at higher temperatures explained the changes in the oxidation process. The individual oxidation rates by oxygen, for the Fe(II) most kinetically active species (Fe2+, FeOH+, Fe(OH)2, FeCO3(OH)-, FeCO3, Fe(CO3)22-, FeH3SiO3+, FePO4-), were fitted as a function of the

  10. Study of X-ray photoionized Fe plasma and comparisons with astrophysical modeling codes

    SciTech Connect

    Foord, M E; Heeter, R F; Chung, H; vanHoof, P M; Bailey, J E; Cuneo, M E; Liedahl, D A; Fournier, K B; Jonauskas, V; Kisielius, R; Ramsbottom, C; Springer, P T; Keenan, K P; Rose, S J; Goldstein, W H

    2005-04-29

    The charge state distributions of Fe, Na and F are determined in a photoionized laboratory plasma using high resolution x-ray spectroscopy. Independent measurements of the density and radiation flux indicate the ionization parameter {zeta} in the plasma reaches values {zeta} = 20-25 erg cm s{sup -1} under near steady-state conditions. A curve-of-growth analysis, which includes the effects of velocity gradients in a one-dimensional expanding plasma, fits the observed line opacities. Absorption lines are tabulated in the wavelength region 8-17 {angstrom}. Initial comparisons with a number of astrophysical x-ray photoionization models show reasonable agreement.

  11. Model of Electronic Structure and Superconductivity in Orbitally Ordered FeSe.

    PubMed

    Mukherjee, Shantanu; Kreisel, A; Hirschfeld, P J; Andersen, Brian M

    2015-07-10

    We provide a band structure with low-energy properties consistent with recent photoemission and quantum oscillation measurements on FeSe, assuming mean-field-like site- and/or bond-centered ferro-orbital ordering at the structural transition. We show how the resulting model provides a consistent explanation of the temperature dependence of the measured Knight shift and the spin-relaxation rate. Furthermore, the superconducting gap structure obtained from spin-fluctuation theory exhibits nodes on the electron pockets, consistent with the V-shaped density of states obtained by tunneling spectroscopy on this material, and the temperature dependence of the London penetration depth.

  12. Computer Based Learning in FE. A Staff Development Model. A Staff Development Publication.

    ERIC Educational Resources Information Center

    Further Education Unit, London (England).

    This booklet describes the development and content of a model staff development pack for use in training teachers to incorporate the techniques of computer-based learning into their subject teaching. The guide consists of three parts. Part 1 outlines the aims and objectives, content, and use of the pack. Described next are seven curriculum samples…

  13. Transform continental margins - part 1: Concepts and models

    NASA Astrophysics Data System (ADS)

    Basile, Christophe

    2015-10-01

    This paper reviews the geodynamic concepts and models related to transform continental margins, and their implications on the structure of these margins. Simple kinematic models of transform faulting associated with continental rifting and oceanic accretion allow to define three successive stages of evolution, including intra-continental transform faulting, active transform margin, and passive transform margin. Each part of the transform margin experiences these three stages, but the evolution is diachronous along the margin. Both the duration of each stage and the cumulated strike-slip deformation increase from one extremity of the margin (inner corner) to the other (outer corner). Initiation of transform faulting is related to the obliquity between the trend of the lithospheric deformed zone and the relative displacement of the lithospheric plates involved in divergence. In this oblique setting, alternating transform and divergent plate boundaries correspond to spatial partitioning of the deformation. Both obliquity and the timing of partitioning influence the shape of transform margins. Oblique margin can be defined when oblique rifting is followed by oblique oceanic accretion. In this case, no transform margin should exist in the prolongation of the oceanic fracture zones. Vertical displacements along transform margins were mainly studied to explain the formation of marginal ridges. Numerous models were proposed, one of the most used is being based on thermal exchanges between the oceanic and the continental lithospheres across the transform fault. But this model is compatible neither with numerical computation including flexural behavior of the lithosphere nor with timing of vertical displacements and the lack of heating related to the passing of the oceanic accretion axis as recorded by the Côte d'Ivoire-Ghana marginal ridge. Enhanced models are still needed. They should better take into account the erosion on the continental slope, and the level of coupling

  14. Modelling utility-scale wind power plants. Part 1: Economics

    NASA Astrophysics Data System (ADS)

    Milligan, Michael R.

    1999-10-01

    As the worldwide use of wind turbine generators continues to increase in utility-scale applications, it will become increasingly important to assess the economic and reliability impact of these intermittent resources. Although the utility industry in the United States appears to be moving towards a restructured environment, basic economic and reliability issues will continue to be relevant to companies involved with electricity generation. This article is the first of two which address modelling approaches and results obtained in several case studies and research projects at the National Renewable Energy Laboratory (NREL). This first article addresses the basic economic issues associated with electricity production from several generators that include large-scale wind power plants. An important part of this discussion is the role of unit commitment and economic dispatch in production cost models. This paper includes overviews and comparisons of the prevalent production cost modelling methods, including several case studies applied to a variety of electric utilities. The second article discusses various methods of assessing capacity credit and results from several reliability-based studies performed at NREL.

  15. Hexacoordinate oxy-globin models Fe(Por)(NH3)(O2) react with NO to form only the nitrato analogs Fe(Por)(NH3)(η1-ONO2), even at ~100 K.

    PubMed

    Kurtikyan, Tigran S; Ford, Peter C

    2010-12-07

    The oxy-globin models Fe(Por)(NH(3))(O(2)), prepared by sequential reactions of O(2) ((18)O(2)) and NH(3) with thin porous layers of Fe(II)(Por), react with NO ((15)NO) at 80-100 K to form only the low-spin nitrato complexes Fe(Por)(NH(3))(η(1)-ONO(2)), thus implying that peroxynitrite intermediates, if formed, must undergo very facile isomerization to the nitrato analog.

  16. Dynamic spreading of nanofluids on solids part II: modeling.

    PubMed

    Liu, Kuan-Liang; Kondiparty, Kirtiprakash; Nikolov, Alex D; Wasan, Darsh

    2012-11-27

    Recent studies on the spreading phenomena of liquid dispersions of nanoparticles (nanofluids) have revealed that the self-layering and two-dimensional structuring of nanoparticles in the three-phase contact region exert structural disjoining pressure, which drives the spreading of nanofluids by forming a continuous wedge film between the liquid (e.g., oil) and solid surface. Motivated by the practical applications of the phenomenon and experimental results reported in Part I of this two-part series, we thoroughly investigated the spreading dynamics of nanofluids against an oil drop on a solid surface. With the Laplace equation as a starting point, the spreading process is modeled by Navier-Stokes equations through the lubrication approach, which considers the structural disjoining pressure, gravity, and van der Waals force. The temporal interface profile and advancing inner contact line velocity of nanofluidic films are analyzed through varying the effective nanoparticle concentration, the outer contact angle, the effective nanoparticle size, and capillary pressure. It is found that a fast and spontaneous advance of the inner contact line movement can be obtained by increasing the nanoparticle concentration, decreasing the nanoparticle size, and/or decreasing the interfacial tension. Once the nanofluidic film is formed, the advancing inner contact line movement reaches a constant velocity, which is independent of the outer contact angle if the interfacial tension is held constant.

  17. Domain Adaptation of Deformable Part-Based Models.

    PubMed

    Xu, Jiaolong; Ramos, Sebastian; Vázquez, David; López, Antonio M

    2014-12-01

    The accuracy of object classifiers can significantly drop when the training data (source domain) and the application scenario (target domain) have inherent differences. Therefore, adapting the classifiers to the scenario in which they must operate is of paramount importance. We present novel domain adaptation (DA) methods for object detection. As proof of concept, we focus on adapting the state-of-the-art deformable part-based model (DPM) for pedestrian detection. We introduce an adaptive structural SVM (A-SSVM) that adapts a pre-learned classifier between different domains. By taking into account the inherent structure in feature space (e.g., the parts in a DPM), we propose a structure-aware A-SSVM (SA-SSVM). Neither A-SSVM nor SA-SSVM needs to revisit the source-domain training data to perform the adaptation. Rather, a low number of target-domain training examples (e.g., pedestrians) are used. To address the scenario where there are no target-domain annotated samples, we propose a self-adaptive DPM based on a self-paced learning (SPL) strategy and a Gaussian Process Regression (GPR). Two types of adaptation tasks are assessed: from both synthetic pedestrians and general persons (PASCAL VOC) to pedestrians imaged from an on-board camera. Results show that our proposals avoid accuracy drops as high as 15 points when comparing adapted and non-adapted detectors.

  18. A transformational model for the practice of professional nursing. Part 1, The model.

    PubMed

    Wolf, G A; Boland, S; Aukerman, M

    1994-04-01

    Our healthcare system is undergoing major transformation. Most nurse executives know that change is necessary and inevitable, but are less certain how to position their departments for these changes. The Transformational Model for the Practice of Professional Nursing was developed as a "road map" for that purpose. Part 1 of the model discusses the paradigm shifts that need to occur in professional practice for future success. The various components of the model are presented, and applications are identified. Part 2 will appear in the May 1994 issue of JONA, and will discuss the implementation of this model into a practice setting.

  19. Radiative transfer modeling for quantifying lunar surface minerals, particle size, and submicroscopic metallic Fe

    NASA Astrophysics Data System (ADS)

    Li, Shuai; Li, Lin

    2011-09-01

    The main objective of this work is to quantify lunar surface minerals (agglutinate, clinopyroxene, orthopyroxene, plagioclase, olivine, ilmenite, and volcanic glass), particle sizes, and the abundance of submicroscopic metallic Fe (SMFe) from the Lunar Soil Characterization Consortium (LSCC) data set with Hapke's radiative transfer theory. The mode is implemented for both forward and inverse modeling. We implement Hapke's radiative transfer theory in the inverse mode in which, instead of commonly used look-up tables, Newton's method and least squares are jointly used to solve nonlinear questions. Although the effects of temperature and surface roughness are incorporated into the implementation to improve the model performance for application of lunar spacecraft data, these effects cannot be extensively addressed in the current work because of the use of lab-measured reflectance data. Our forward radiative transfer model results show that the correlation coefficients between modeled and measured spectra are over 0.99. For the inverse model, the distribution of the particle sizes is all within their measured range. The range of modeled SMFe for highland samples is 0.01%-0.5%, and for mare samples it is 0.03%-1%. The linear trend between SMFe and ferromagnetic resonance (Is) for all the LSCC samples is consistent with laboratory measurements. For quantifying lunar mineral abundances, the results show that the R squared for the training samples (Is/FeO ≤ 65) are over 0.65 with plagioclase having highest correlation (0.94) and pyroxene having the lowest correlation (0.68). In future work, the model needs to be improved for handling more mature lunar soil samples.

  20. Discriminatively trained part based model armed with biased saliency

    NASA Astrophysics Data System (ADS)

    Yu, Huapeng; Chang, Yongxin; Lu, Pei; Xu, Zhiyong; Fu, Chengyu; Wang, Yafei

    2015-02-01

    Discriminatively trained Part based Model (DPM) is one of the state-of-the-art object detectors. However, DPM complies little with real vision procedure. In this paper, we try arming DPM with biologically inspired approaches. On the one hand, we use Gabor instead of Histogram of Oriented Gradient (HOG) as low level features to simulate the receptive fields of simple cells. We show Gabor outperforms or is on par with HOG. On the other hand, we learn biased saliency of the object with the same Gabor features to simulate the search procedure of real vision. We combine DPM and biased saliency in a single Bayesian framework, which at least partially reflects the interactions between top-down and bottom-up vision procedures. We show these biologically inspired procedures can effectively improve the performance and efficiency of DPM. We present experimental results on both challenging PASCAL VOC2007 dataset and publicly available sequences.

  1. Development of a Rhodobacter capsulatus self-reporting model system for optimizing light-dependent, [FeFe]-hydrogenase-driven H2 production

    DOE PAGES

    Wecker, Matt S. A.; Beaton, Stephen E.; Chado, Robert A.; ...

    2016-08-17

    The photosynthetic bacterium Rhodobacter capsulatus normally photoproduces H2 as a by-product of its nitrogenase-catalyzed nitrogen-fixing activity. Such H2 production, however, is expensive from a metabolic perspective, requiring nearly four times as many photons as the equivalent algal hydrogenase-based system. Here we report the insertion of a Clostridium acetobutylicum [FeFe]-hydrogenase and its three attendant hydrogenase assembly proteins into an R. capsulatus strain lacking its native uptake hydrogenase. Further, this strain is modified to fluoresce upon sensing H2. The resulting strain photoproduces H2 and self-reports its own H2 production through fluorescence. Furthermore, this model system represents a unique method of developing hydrogenase-basedmore » H2 production in R. capsulatus, may serve as a powerful system for in vivo directed evolution of hydrogenases and hydrogenase-associated genes, and provides a means of screening for increased metabolic production of H2.« less

  2. State-of-health estimation of LiFePO4/graphite batteries based on a model using differential capacity

    NASA Astrophysics Data System (ADS)

    Torai, Soichiro; Nakagomi, Masaru; Yoshitake, Satoshi; Yamaguchi, Shuichiro; Oyama, Noboru

    2016-02-01

    A model for expressing the differential capacity characteristics of the LiFePO4 (LFP)/graphite battery for the state-of-health (SOH) estimation was proposed. Our model was based on the deformed pseudo-Voigt peak function with several parameters which are directly associated with the phase transition behavior of the active LFP and graphite materials. Charge/discharge cycle tests for accelerated battery fading were performed under a constant high-temperature condition (40 and 45 °C). The SOH estimation was carried out at different fading point of the battery using a part of the responses for the differential capacity versus voltage (dQ/dV vs. V) against the charging process at the rate of C/5 under constant temperature of 25 °C. The changes in the variables of the model with cycling were correlated to the generally mentioned phenomena that the main factors determining the capacity fading of the LFP/graphite battery are the loss of Li+ by a side reaction and that of the active electrode materials. In addition, the robustness related to the charge/discharge history was confirmed, since the memory effect of the LFP/graphite battery, being induced by the previous condition for use, has an influence on the dQ/dV vs. V. The evaluated SOH errors were within ±3%.

  3. Thermal aging modeling and validation on the Mo containing Fe-Cr-Ni alloys

    SciTech Connect

    Yang, Ying; Tan, Lizhen; Busby, Jeremy T.

    2015-04-01

    Thermodynamics of intermetallic phases in Fe-rich Fe-Cr-Ni-Mo alloys is critical knowledge to understand thermal aging effect on the phase stability of Mo-containing austenitic steels, which subsequently facilitates alloy design/improvement and degradation mitigation of these materials for reactor applications. Among the intermetallic phases, Chi (χ), Laves, and Sigma (σ) are often of concern because of their tendency to cause embrittlement of the materials. The focus of this study is thermal stability of the Chi and Laves phases as they were less studied compared to the Sigma phase. Coupled with thermodynamic modeling, thermal stability of intermetallic phases in Mo containing Fe-Cr-Ni alloys was investigated at 1000, 850 and 700 C for different annealing times. The morphologies, compositions and crystal structures of the precipitates of the intermetallic phases were carefully examined by scanning electron microscopy, electron probe microanalysis, X-ray diffraction, and transmission electron microscopy. Three key findings resulted from this study. First, the Chi phase is stable at high temperature, and with decreasing temperature it transforms into the Laves phase that is stable at low temperature. Secondly, Cr, Mo, Ni are soluble in both the Chi and Laves phases, with the solubility of Mo playing a major role in the relative stability of the intermetallic phases. Thirdly, in situ transformation from Chi phase to Laves phase was directly observed, which increased the local strain field, generated dislocations in the intermetallic phases, and altered the precipitate phase orientation relationship with the austenitic matrix. The thermodynamic models that were developed and validated were then applied to evaluating the effect of Mo on the thermal stability of intermetallic phases in type 316 and NF709 stainless steels.

  4. A kinetic model for estimating the boron activation energies in the FeB and Fe2B layers during the gas-boriding of Armco iron: Effect of boride incubation times

    NASA Astrophysics Data System (ADS)

    Keddam, M.; Kulka, M.; Makuch, N.; Pertek, A.; Małdziński, L.

    2014-04-01

    The present work deals with a simulation of the growth kinetics of boride layers grown on Armco iron substrate. The formed boride layers (FeB + Fe2B) are obtained by the gas-boriding in the temperature range of 1073-1273 K during a time duration ranging from 80 to 240 min. The used approach solves the mass balance equations at the two growing fronts: (FeB/Fe2B) and (Fe2B/Fe) under certain assumptions. To consider the effect of the incubation times for the borides formation, the temperature-dependent function Φ(T) was incorporated in the model. The following input data: (the boriding temperature, the treatment time, the upper and lower values of boron concentrations in FeB and Fe2B and the experimental parabolic growth constants) are needed to determine the boron activation energies in the FeB and Fe2B layers. The obtained values of boron activation energies were then compared with the values available in the literature. Finally, a good agreement was obtained between the simulated values of boride layers thicknesses and the experimental ones in the temperature range of 1073-1273 K.

  5. Measurements and modelling of dendritic growth velocities of pure Fe with thermoelectric magnetohydrodynamics convection

    NASA Astrophysics Data System (ADS)

    Zhao, Rijie; Gao, Jianrong; Kao, Andrew; Pericleous, Koulis

    2017-10-01

    Dendritic growth velocities of pure Fe under static magnetic fields of intensity ranging from B = 0 T to B = 6 T were measured using a high speed camera. The data measured at undercoolings up to ΔT = 190 K show a depression followed by a recovery of the growth velocities as the magnetic field intensity increased from a low range, B = 1-3 T to a high range, B = 4-6 T. These magnetic field effects are similar to those previously observed for pure Ni and can be attributed to competing thermoelectric magnetohydrodynamic (TEMHD) convection patterns in the local liquid. The experimental measurements for the two metals were modelled using a three-dimensional dendritic growth theory taking into account convection to estimate the effective flow velocities in the tip growth direction. The calculated effective flow velocities identify two undercooling dependences and a distinct type of magnetic field intensity dependence in common for the two metals. In comparison, the calculated effective flow velocities for pure Fe are generally smaller in magnitude. This difference between the two metals can be related to their differences in material-dependent properties as is revealed by a simple model proposed for a transverse TEMHD flow.

  6. A Mixed FE-Meshfree Method for Gradient Plasticity Continuum with Linear Complementary Model

    NASA Astrophysics Data System (ADS)

    Zhang, Junbo; Li, Xikui

    2010-05-01

    A mixed FE-meshfree method based on gradient plasticity and linear complementary problem (LCP) model is proposed. The plastic multiplier field is assumed and approximately interpolated in terms of its discretized values defined at the integration points with moving least-square (MLS) meshfree method. Whereas the displacement field is discretized in terms of its nodal values with FE interpolation approximations. The weak form of the equilibrium equation along with the non-local constitutive equation and gradient-dependent yield criterion locally enforced at each integration point are combined to educe a normal form of LCP which is solved by means of Lexico-Lemke algorithm. A consistent algorithm based on backward-Euler return mapping integration scheme is devised. There is no need to derive non-local consistent tangent elasto-plastic modulus matrix in the proposed method while the second convergence rate is still retained. Numerical results demonstrate the validity of the method in modeling strain localization problem due to strain softening.

  7. Simulation of Slag Freeze Layer Formation: Part II: Numerical Model

    NASA Astrophysics Data System (ADS)

    Guevara, Fernando J.; Irons, Gordon A.

    2011-08-01

    The experiments from Part I with CaCl2-H2O solidification in a differentially heated, square cavity were simulated in two dimensions using a control volume technique in a fixed grid. The test conditions and physical properties of the fluid resulted in Prandtl and Rayleigh numbers in the range of 50 and 2.1 × 108, respectively, and the solidification was observed to be planar with dispersed solid particles. In the mathematical model, temperature-dependent viscosity and density functions were employed. To suppress velocities in the solid phase, various models were tested, and a high effective viscosity was found most appropriate. The results compare well with the experiments in terms of solid layer growth, horizontal and vertical velocities, heat transfer coefficients, and temperature distributions. Hydrodynamic boundary layers on the solidified front and on the hot vertical wall tend to be nonsymmetric, as well on the top and bottom adiabatic walls. The high viscosity value imposed on the two-phase zone affects the velocity profile close to the solid front and modifies the heat transfer rate.

  8. Two-Part Factor Mixture Modeling: Application to an Aggressive Behavior Measurement Instrument

    ERIC Educational Resources Information Center

    Kim, YoungKoung; Muthen, Bengt O.

    2009-01-01

    This study introduces a two-part factor mixture model as an alternative analysis approach to modeling data where strong floor effects and unobserved population heterogeneity exist in the measured items. As the names suggests, a two-part factor mixture model combines a two-part model, which addresses the problem of strong floor effects by…

  9. User's guide to Version 2 of the Regeneration Establishment Model: Part of the Prognosis Model

    Treesearch

    Dennis E. Ferguson; Nicholas L. Crookston

    1991-01-01

    This publication describes how to use version 2 of the Regeneration Establishment Model, a computer-based simulator that is part of the Prognosis Model for Stand Development. Conifer regeneration is predicted following harvest and site preparation for forests in western Montana, central Idaho, and northern Idaho. The influence of western spruce budworm (Choristoneura...

  10. A transformational model for the practice of professional nursing. Part 2, Implementation of the model.

    PubMed

    Wolf, G A; Boland, S; Aukerman, M

    1994-05-01

    Our healthcare system is undergoing major transformation. Most nurse executives are convinced that change is necessary and inevitable, but they are less certain how to position their departments for future success. The Transformational Model for the Practice of Professional Nursing was developed as a "road map" for that purpose. Part 1 (JONA, April 1994) discussed the professional practice paradigm shifts that are needed for future success. The model components were presented and applications identified. Part 2 discusses the implementation of this model in a practice setting.

  11. Effect of Bridgehead Steric Bulk on the Intramolecular C-H Heterolysis of [FeFe]-Hydrogenase Active Site Models Containing a P2N2 Pendant Amine Ligand.

    PubMed

    Zheng, Dehua; Wang, Mei; Wang, Ning; Cheng, Minglun; Sun, Licheng

    2016-01-19

    A series of pendant amine-containing [FeFe]-hydrogenase models, [X(CH2S-μ)2{Fe(CO)3}{Fe(CO)(P2(Ph)N2(Bn))}] (1H, X = CH2; 2Me, C(CH3)2; 3Et, C(CH2CH3)2; and P2(Ph)N2(Bn) = 1,5-dibenzyl-3,7-diphenyl-1,5-diaza-3,7-diphosphacyclooctane) with different groups at the bridgehead carbon of the S-to-S linker were synthesized. The oxidations of these complexes as well as the reverse reduction reaction were studied by cyclic voltammetry and in situ IR spectroscopy. Regardless of the bridgehead steric bulk, all three complexes demonstrate intramolecular iron-mediated C(sp(3))-H bond heterolytic cleavage with the assistance of the pendant amine base within the chelating diphosphine ligand in the two-electron oxidation process. X-ray crystallographic analysis shows that the doubly oxidized products, [1'H](+), [2'Me](+), and [3'Et](+), all have a rigid FeSC three-membered ring at the open apical site of the rotated iron center. The most noticeable difference in structures of the oxidized complexes is that the single CO ligand of the rotated Fe(P2(Ph)N2(Bn))(CO) unit in [1'H](+) and [2'Me](+) is found below the Fe···Fe vector, while in [3'Et](+) an unusually rotated Fe(P2(Ph)N2(Bn))(CO) moiety positions one of the P donors within the bidentate ligand under the Fe···Fe vector. The starting Fe(I)Fe(I) complexes can be recovered from their corresponding doubly oxidized complexes by reduction in the presence of Brönsted acid.

  12. A combined APT and SANS investigation of α' phase precipitation in neutron-irradiated model FeCrAl alloys

    DOE PAGES

    Briggs, Samuel A.; Edmondson, Philip D.; Littrell, Kenneth C.; ...

    2017-03-01

    Here, FeCrAl alloys are currently under consideration for accident-tolerant fuel cladding applications in light water reactors owing to their superior high-temperature oxidation and corrosion resistance compared to the Zr-based alloys currently employed. However, their performance could be limited by precipitation of a Cr-rich α' phase that tends to embrittle high-Cr ferritic Fe-based alloys. In this study, four FeCrAl model alloys with 10–18 at.% Cr and 5.8–9.3 at.% Al were neutron-irradiated to nominal damage doses up to 7.0 displacements per atom at a target temperature of 320 °C. Small angle neutron scattering techniques were coupled with atom probe tomography to assessmore » the composition and morphology of the resulting α' precipitates. It was demonstrated that Al additions partially destabilize the α' phase, generally resulting in precipitates with lower Cr contents when compared with binary Fe-Cr systems. The precipitate morphology evolution with dose exhibited a transient coarsening regime akin to previously observed behavior in aged Fe-Cr alloys. Similar behavior to predictions of the LSW/UOKV models suggests that α' precipitation in irradiated FeCrAl is a diffusion-limited process with coarsening mechanisms similar to those in thermally aged high-Cr ferritic alloys.« less

  13. ALTERATIONS OF FE HOMEOSTASIS IN RAT CARDIOVASCULAR DISEASE MODELS AND ITS CONTRIBUTION TO CARDIOPULMONARY TOXICITY

    EPA Science Inventory

    Introduction: Fe homeostasis can be disrupted in human cardiovascular diseases (CVD). We addressed how dysregulation of Fe homeostasis affected the pulmonary inflammation/oxidative stress response and disease progression after exposure to Libby amphibole (LA), an asbestifonn mine...

  14. ALTERATIONS OF FE HOMEOSTASIS IN RAT CARDIOVASCULAR DISEASE MODELS AND ITS CONTRIBUTION TO CARDIOPULMONARY TOXICITY

    EPA Science Inventory

    Introduction: Fe homeostasis can be disrupted in human cardiovascular diseases (CVD). We addressed how dysregulation of Fe homeostasis affected the pulmonary inflammation/oxidative stress response and disease progression after exposure to Libby amphibole (LA), an asbestifonn mine...

  15. FE-based On-Line Model for the Prediction of Strip Temperature in Hot Strip Rolling

    NASA Astrophysics Data System (ADS)

    Lee, J. H.; Kwak, W. J.; Sun, C. G.; Hwang, S. M.

    2004-06-01

    Investigated via a series of finite-element(FE) process simulation is the effect of diverse process variables on some selected non-dimensional parameters characterizing the thermomechanical behavior of the roll and strip in hot strip rolling. Then, on the basis of these parameters, on-line models are derived for the precise prediction of the temperature changes occurring in the bite zones as well as in the inter-stand zones in a finishing mill. The prediction accuracy of the proposed models is examined through comparison with predictions from a FE process model.

  16. Development and Validation of a High Anatomical Fidelity FE Model for the Buttock and Thigh of a Seated Individual.

    PubMed

    Al-Dirini, Rami M A; Reed, Matthew P; Hu, Jingwen; Thewlis, Dominic

    2016-09-01

    Current practices for designing new cushions for seats depend on superficial measurements, such as pressure mapping, which do not provide sufficient information about the condition of sub-dermal tissues. Finite element (FE) modelling offers a unique alternative to integrate assessment of sub-dermal tissue condition into seat/cushion design and development processes. However, the development and validation of such FE models for seated humans requires accurate representation of the anatomy and material properties, which remain challenges that are yet to be addressed. This paper presents the development and validation of a detailed 3D FE model with high anatomical fidelity of the buttock and thigh, for a specific seated subject. The developed model consisted of 28 muscles, the pelvis, sacrum, femur, and one layer of inter-muscular fat, subcutaneous fat and skin. Validation against in vivo measurements from MRI data confirmed that the FE model can simulate the deformation of soft tissues under sitting loads with an accuracy of (mean ± SD) 4.7 ± 4.4 mm. Simulation results showed that the maximum strains (compressive, shear and von-Mises) on muscles (41, 110, 79%) were higher than fat tissues (21, 62, 41%). The muscles that experienced the highest mechanical loads were the gluteus maximus, adductor magnus and muscles in the posterior aspect of the thighs (biceps femoris, semitendinosus and semimembranosus muscles). The developed FE model contributes to the progression towards bio-fidelity in modelling the human body in seated postures by providing insight into the distribution of stresses/strains in individual muscles and inter-muscular fat in the buttock and thigh of seated individuals. Industrial applications for the developed FE model include improving the design of office and household furniture, automotive and airplane seats and wheelchairs as well as customisation and assessment of sporting and medical equipment to meet individual requirements.

  17. A new model involving ethylene, nitric oxide and Fe to explain the regulation of Fe-acquisition genes in Strategy I plants.

    PubMed

    García, María J; Suárez, Vicente; Romera, Francisco J; Alcántara, Esteban; Pérez-Vicente, Rafael

    2011-05-01

    In previous work it has been shown that both ethylene and NO (nitric oxide) participate in a similar way in the up-regulation of several Fe-acquisition genes of Arabidopsis and other Strategy I plants. This raises the question as to whether NO acts through ethylene or ethylene acts through NO, or whether both act in conjunction. One possibility is that NO could increase ethylene production. Conversely, ethylene could increase NO production. By using Arabidopsis and cucumber plants, we have found that both possibilities occur: NO greatly induces the expression in roots of genes involved in ethylene synthesis: AtSAM1, AtSAM2, AtACS4, AtACS6, AtACO1, AtACO2, AtMTK; CsACS2 and CsACO2; on the other hand, ethylene greatly enhances NO production in the subapical region of the roots. These results suggest that each substance influences the production of the other and that both substances could be necessary for up-regulation of Fe-acquisition genes. This has been further confirmed in experiments with simultaneous application of the NO donor GSNO (S-nitrosoglutathione) and ethylene inhibitors; or with simultaneous application of the ethylene precursor ACC (1-aminocyclopropane-1-carboxylic acid) and an NO scavenger. Both GSNO and ACC enhanced ferric reductase activity in control plants, but not in those plants simultaneously treated with the ethylene inhibitors or the NO scavenger, respectively. To explain all these results and previous ones we have proposed a new model involving ethylene, NO, and Fe in the up-regulation of Fe-acquisition genes of Strategy I plants. Copyright © 2011 Elsevier Masson SAS. All rights reserved.

  18. FE Simulation Models for Hot Stamping an Automobile Component with Tailor-Welded High-Strength Steels

    NASA Astrophysics Data System (ADS)

    Tang, Bingtao; Wang, Qiaoling; Wei, Zhaohui; Meng, Xianju; Yuan, Zhengjun

    2016-05-01

    Ultra-high-strength in sheet metal parts can be achieved with hot stamping process. To improve the crash performance and save vehicle weight, it is necessary to produce components with tailored properties. The use of tailor-welded high-strength steel is a relatively new hot stamping process for saving weight and obtaining desired local stiffness and crash performance. The simulation of hot stamping boron steel, especially tailor-welded blanks (TWBs) stamping, is more complex and challenging. Information about thermal/mechanical properties of tools and sheet materials, heat transfer, and friction between the deforming material and the tools is required in detail. In this study, the boron-manganese steel B1500HS and high-strength low-alloy steel B340LA are tailor welded and hot stamped. In order to precisely simulate the hot stamping process, modeling and simulation of hot stamping tailor-welded high-strength steels, including phase transformation modeling, thermal modeling, and thermal-mechanical modeling, is investigated. Meanwhile, the welding zone of tailor-welded blanks should be sufficiently accurate to describe thermal, mechanical, and metallurgical parameters. FE simulation model using TWBs with the thickness combination of 1.6 mm boron steel and 1.2 mm low-alloy steel is established. In order to evaluate the mechanical properties of the hot stamped automotive component (mini b-pillar), hardness and microstructure at each region are investigated. The comparisons between simulated results and experimental observations show the reliability of thermo-mechanical and metallurgical modeling strategies of TWBs hot stamping process.

  19. Magnetization and ferromagnetic resonance in a Fe/Gd multilayer: experiment and modelling.

    PubMed

    Drovosekov, A B; Kreines, N M; Savitsky, A O; Kravtsov, E A; Ryabukhina, M V; Proglyado, V V; Ustinov, V V

    2017-03-22

    Static and dynamic magnetic properties of a [Fe(35 Å)/Gd(50 Å)]12 superlattice are investigated experimentally in the temperature range 5-295 K using SQUID magnetometery and the ferromagnetic resonance (FMR) technique at frequencies 7-38 GHz. The obtained magnetization curves and FMR spectra are analysed theoretically using numerical simulation on the basis of the effective field model. At every given temperature, both static and resonance experimental data can be approximated well within the proposed model. However, a considerable temperature dependence of the effective field parameter in gadolinium layers has to be taken into account to achieve reasonable agreement with the experimental data in the entire temperature range studied. To describe the peculiarities of experimental FMR spectra, a non-local diffusion-type absorption term in Landau-Lifshitz equations is considered in addition to the Gilbert damping term. Possible reasons for the observed effects are discussed.

  20. Magnetization and ferromagnetic resonance in a Fe/Gd multilayer: experiment and modelling

    NASA Astrophysics Data System (ADS)

    Drovosekov, A. B.; Kreines, N. M.; Savitsky, A. O.; Kravtsov, E. A.; Ryabukhina, M. V.; Proglyado, V. V.; Ustinov, V. V.

    2017-03-01

    Static and dynamic magnetic properties of a [Fe(35 Å)/Gd(50 Å)]12 superlattice are investigated experimentally in the temperature range 5–295 K using SQUID magnetometery and the ferromagnetic resonance (FMR) technique at frequencies 7–38 GHz. The obtained magnetization curves and FMR spectra are analysed theoretically using numerical simulation on the basis of the effective field model. At every given temperature, both static and resonance experimental data can be approximated well within the proposed model. However, a considerable temperature dependence of the effective field parameter in gadolinium layers has to be taken into account to achieve reasonable agreement with the experimental data in the entire temperature range studied. To describe the peculiarities of experimental FMR spectra, a non-local diffusion-type absorption term in Landau–Lifshitz equations is considered in addition to the Gilbert damping term. Possible reasons for the observed effects are discussed.

  1. Dynamic Preisach model interpretation of power losses in rapidly quenched 6. 5% SiFe

    SciTech Connect

    Basso, V.; Bertotti, G.; Fiorillo, F.; Pasquale, M. GNSM-INFM, Torino )

    1994-11-01

    The authors present a study of quasi-static and dynamic hysteresis properties in rapidly-quenched 6.5 wt% SiFe ribbons, in the as-cast state and after various annealing treatments. Data are interpreted by static and dynamic Preisach models. The modifications of static loop shapes vs. grain size as well as those of dynamic loop shapes vs. magnetizing frequency are well described by a lorentzian Preisach distribution. Comparison between experiments and model predictions provides an estimate for the size of the correlation regions responsible for dynamic magnetization changes. This size is found to be about one half of the average grain size in samples annealed at 1,100 C for 1 hour.

  2. Investigating [X/Fe], IMF, and compositeness in integrated-light models

    NASA Astrophysics Data System (ADS)

    Tang, Baitian; Worthey, Guy

    2015-01-01

    Modelling elliptical galaxy integrated-light characteristics with old, metal-rich stellar populations is a common and promising way to study these distant objects. However, different model parameters may change the characteristics in a similar way, causing degeneracy, e.g., the age-metallicity degeneracy. Here, we investigate several under-appreciated effects with the evolving Worthey models, and discuss their detectabilities.We model composite stellar populations with realistic abundance distribution functions (ADFs), tracking the trends of individual elements as a function of overall heavy element abundance as observed in MW bulge stars in addition to solar neighborhood stars. Comparing bulge versus elliptical galaxies, Fe, Ti, and Mg trend about the same for both but C, Na, and Ca seem irreconcilably different.Exploring the behavior of abundance compositeness leads to the concepts of ``red lean'' where a narrower ADF appears more metal rich than a wide one, and ``red spread'' where the spectral difference between wide and narrow ADFs increases as the ADF peak is moved to more metal-rich values. The prospects of measuring the width of the ADF of an old stellar population were investigated and seem bright using UV to IR photometry.Next, we try to disentangle the effects of 1) low-mass cut-off; 2) IMF slope; and 3) AGB strength in several IMF-sensitive indices and NIR colors. In most of the NIR-optical colors, varying low-mass cut-off and AGB strength leads to about 0.03 mag drift, which is comparable to the observable limits. Using a mix of photometric and spectral absorption indices (e.g. [MgFe], Wing-Ford, V-K, and B-V) degeneracy can be lifted, although at an observationally challenging amplitude. We go on to include ADF width and abundance ratio effects, and discuss the accuracy of disentangling multiple effects from integrated-light measurements.

  3. Experimental Validation of the Butyl-Rubber Finite Element (FE) Material Model for the Blast-Mitigating Floor Mat

    DTIC Science & Technology

    2015-08-01

    Analysis ( FEA ) results of each FE-material model, and the errors in each material model are discussed on various metrics. 15. SUBJECT TERMS ESEP... FEAs ...................................................................... 9 Fig. 8 Velocity histories on the loading table in FEAs for 4-millisecond...10 Fig. 9 Velocity histories on the loading table in FEAs for 8-msec-pulse loading ................... 10 Fig. 10 Velocity histories on

  4. Functional model for the [Fe] hydrogenase inspired by the frustrated Lewis pair concept.

    PubMed

    Kalz, Kai F; Brinkmeier, Alexander; Dechert, Sebastian; Mata, Ricardo A; Meyer, Franc

    2014-11-26

    serve as a hydride acceptor. This unprecedented functional model for the [Fe] hydrogenase, using a Lewis acidic imidazolinium salt as a biomimetic hydride acceptor in combination with an organometallic Lewis base, may provide new inspiration for biomimetic H2 activation.

  5. Normal and shear forces in the contact patch of a braked racing tyre. Part 2: development of a physical tyre model

    NASA Astrophysics Data System (ADS)

    Gruber, Patrick; Sharp, Robin S.; Crocombe, Andrew D.

    2012-03-01

    This article is the second part of a two-part article looking at carcass deflections, contact pressure and shear stress distributions for a steady-rolling, slipping and cambered tyre. In the first part, a previously described and validated finite-element (FE) model of a racing-car tyre is developed further to extract detailed results which are not easily obtainable through measurements on an actual tyre. Generally, these results aid in the understanding of contact patch characteristics. In particular, they form a basis for the development of a simpler physical tyre model, which forms the focus of this part of the article. The created simpler tyre model has the following three purposes: (i) to reduce computational demand while retaining accuracy, (ii) to allow identification of tyre model features that are fundamental to an accurate representation of the contact stresses and (iii) to create a facility for better understanding of tyre wear mechanisms and thermal effects. Results generated agree well with the physically realistic rolling-tyre behaviour demonstrated by the FE model. Also, the model results indicate that an accurate simulation of the contact stresses requires a detailed understanding of carcass deformation behaviour.

  6. Model updating of a full-scale FE model with nonlinear constraint equations and sensitivity-based cluster analysis for updating parameters

    NASA Astrophysics Data System (ADS)

    Jang, Jinwoo; Smyth, Andrew W.

    2017-01-01

    The objective of structural model updating is to reduce inherent modeling errors in Finite Element (FE) models due to simplifications, idealized connections, and uncertainties of material properties. Updated FE models, which have less discrepancies with real structures, give more precise predictions of dynamic behaviors for future analyses. However, model updating becomes more difficult when applied to civil structures with a large number of structural components and complicated connections. In this paper, a full-scale FE model of a major long-span bridge has been updated for improved consistency with real measured data. Two methods are applied to improve the model updating process. The first method focuses on improving the agreement of the updated mode shapes with the measured data. A nonlinear inequality constraint equation is used to an optimization procedure, providing the capability to regulate updated mode shapes to remain within reasonable agreements with those observed. An interior point algorithm deals with nonlinearity in the objective function and constraints. The second method finds very efficient updating parameters in a more systematic way. The selection of updating parameters in FE models is essential to have a successful updating result because the parameters are directly related to the modal properties of dynamic systems. An in-depth sensitivity analysis is carried out in an effort to precisely understand the effects of physical parameters in the FE model on natural frequencies. Based on the sensitivity analysis, cluster analysis is conducted to find a very efficient set of updating parameters.

  7. Synthetic Models for the [FeFe]-Hydrogenase: Catalytic Proton Reduction and the Structure of the Doubly Protonated Intermediate

    PubMed Central

    Carroll, Maria E.; Barton, Bryan E.; Rauchfuss, Thomas B.; Carroll, Patrick J.

    2012-01-01

    This report compares biomimetic HER catalysts with and without the amine cofactor (adtNH): Fe2(adtNH)(CO)2(dppv)2 (1NH) and Fe2(pdt)(CO)2(dppv)2 (2; (adtNH)2− = (HN(CH2S)22−, pdt2− = 1,3-(CH2)3S22−). These compounds are spectroscopically, structurally, and stereodynamically very similar but exhibit very different catalytic properties. Protonation of 1NH and 2 each give three isomeric hydrides beginning with the kinetically favored terminal hydride, which converts sequentially to sym and unsym isomers of the bridging hydrides. In the case of the amine, the corresponding ammonium-hydrides are also observed. In the case of the terminal amine hydride [t-H1NH]BF4, the ammonium/amine-hydride equilibrium is sensitive to counteranions and solvent. The species [t-H1NH2](BF4)2 represents the first example of a crystallographically characterized terminal hydride produced by protonation. The NH--HFe distance of 1.88(7) Å indicates dihydrogen bonding. The bridging hydrides [µ-H1NH]+ and [µ-H2]+ reduce near −1.8 V, about 150 mV more negative than the reductions of the terminal hydride [t-H1NH]+ and [t-H2]+ at −1.65 V. Reductions of the amine hydrides [t-H1NH]+ and [t-H1NH2]2+ are irreversible. For the pdt analog, the [t-H2]+/0 couple is unaffected by weak acids (pKaMeCN 15.3) but exhibits catalysis with HBF4•Et2O, albeit with a TOF around 4 s−1 and an overpotential greater than 1 V. The voltammetry of [t-H1NH]+ is strongly affected by relatively weak acids and proceeds at 5000 s−1 with an overpotential of 0.7 V. The ammonium-hydride [t-H1NH2]2+ is a faster catalyst with an estimated TOF of 58,000 s−1 and an overpotential of 0.5 V. PMID:23126330

  8. Non-linear homogenized and heterogeneous FE models for FRCM reinforced masonry walls in diagonal compression

    NASA Astrophysics Data System (ADS)

    Bertolesi, Elisa; Milani, Gabriele; Poggi, Carlo

    2016-12-01

    Two FE modeling techniques are presented and critically discussed for the non-linear analysis of tuff masonry panels reinforced with FRCM and subjected to standard diagonal compression tests. The specimens, tested at the University of Naples (Italy), are unreinforced and FRCM retrofitted walls. The extensive characterization of the constituent materials allowed adopting here very sophisticated numerical modeling techniques. In particular, here the results obtained by means of a micro-modeling strategy and homogenization approach are compared. The first modeling technique is a tridimensional heterogeneous micro-modeling where constituent materials (bricks, joints, reinforcing mortar and reinforcing grid) are modeled separately. The second approach is based on a two-step homogenization procedure, previously developed by the authors, where the elementary cell is discretized by means of three-noded plane stress elements and non-linear interfaces. The non-linear structural analyses are performed replacing the homogenized orthotropic continuum with a rigid element and non-linear spring assemblage (RBSM). All the simulations here presented are performed using the commercial software Abaqus. Pros and cons of the two approaches are herein discussed with reference to their reliability in reproducing global force-displacement curves and crack patterns, as well as to the rather different computational effort required by the two strategies.

  9. Modelling household finances: A Bayesian approach to a multivariate two-part model

    PubMed Central

    Brown, Sarah; Ghosh, Pulak; Su, Li; Taylor, Karl

    2016-01-01

    We contribute to the empirical literature on household finances by introducing a Bayesian multivariate two-part model, which has been developed to further our understanding of household finances. Our flexible approach allows for the potential interdependence between the holding of assets and liabilities at the household level and also encompasses a two-part process to allow for differences in the influences on asset or liability holding and on the respective amounts held. Furthermore, the framework is dynamic in order to allow for persistence in household finances over time. Our findings endorse the joint modelling approach and provide evidence supporting the importance of dynamics. In addition, we find that certain independent variables exert different influences on the binary and continuous parts of the model thereby highlighting the flexibility of our framework and revealing a detailed picture of the nature of household finances. PMID:27212801

  10. Modelling household finances: A Bayesian approach to a multivariate two-part model.

    PubMed

    Brown, Sarah; Ghosh, Pulak; Su, Li; Taylor, Karl

    2015-09-01

    We contribute to the empirical literature on household finances by introducing a Bayesian multivariate two-part model, which has been developed to further our understanding of household finances. Our flexible approach allows for the potential interdependence between the holding of assets and liabilities at the household level and also encompasses a two-part process to allow for differences in the influences on asset or liability holding and on the respective amounts held. Furthermore, the framework is dynamic in order to allow for persistence in household finances over time. Our findings endorse the joint modelling approach and provide evidence supporting the importance of dynamics. In addition, we find that certain independent variables exert different influences on the binary and continuous parts of the model thereby highlighting the flexibility of our framework and revealing a detailed picture of the nature of household finances.

  11. In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes.

    PubMed

    Hugenbruch, Stefan; Shafaat, Hannah S; Krämer, Tobias; Delgado-Jaime, Mario Ulises; Weber, Katharina; Neese, Frank; Lubitz, Wolfgang; DeBeer, Serena

    2016-04-28

    Metal hydrides are invoked as important intermediates in both chemical and biological H2 production. In the [NiFe] hydrogenase enzymes, pulsed EPR and high-resolution crystallography have argued that the hydride interacts primarily at the Ni site. In contrast, in [NiFe] hydrogenase model complexes, it is observed that the bridging hydride interacts primarily with the Fe. Herein, we utilize a combination of Ni and Fe X-ray absorption (XAS) and emission (XES) spectroscopies to examine the contribution of the bridging hydride to the observed spectral features in [(dppe)Ni(μ-pdt)(μ-H)Fe(CO)3](+). The corresponding data on (dppe)Ni(μ-pdt)Fe(CO)3 are used as a reference for the changes that occur in the absence of a hydride bridge. For further interpretation of the observed spectral features, all experimental spectra were calculated using a density functional theory (DFT) approach, with excellent agreement between theory and experiment. It is found that the iron valence-to-core (VtC) XES spectra reveal clear signatures for the presence of a Fe-H interaction in the hydride bridged model complex. In contrast, the Ni VtC XES spectrum largely reflects changes in the local Ni geometry and shows little contribution from a Ni-H interaction. A stepwise theoretical analysis of the hydride contribution and the Ni site symmetry provides insights into the factors, which govern the different metal-hydride interactions in both the model complexes and the enzyme. Furthermore, these results establish the utility of two-color XES to reveal important insights into the electronic structure of various metal-hydride species.

  12. Hydrothermal Fe cycling and deep ocean organic carbon scavenging: Model-based evidence for significant POC supply to seafloor sediments

    NASA Astrophysics Data System (ADS)

    German, C. R.; Legendre, L. L.; Sander, S. G.; Niquil, N.; Luther, G. W.; Bharati, L.; Han, X.; Le Bris, N.

    2015-06-01

    Submarine hydrothermal venting has recently been identified to have the potential to impact ocean biogeochemistry at the global scale. This is the case because processes active in hydrothermal plumes are so vigorous that the residence time of the ocean, with respect to cycling through hydrothermal plumes, is comparable to that of deep ocean mixing caused by thermohaline circulation. Recently, it has been argued that seafloor venting may provide a significant source of bio-essential Fe to the oceans as the result of a close coupling between Fe and organic carbon in hydrothermal plumes. But a complementary question remains to be addressed: does this same intimate Fe-Corg association in hydrothermal plumes cause any related impact to the global C cycle? To address this, SCOR-InterRidge Working Group 135 developed a modeling approach to synthesize site-specific field data from the East Pacific Rise 9°50‧ N hydrothermal field, where the range of requisite data sets is most complete, and combine those inputs with global estimates for dissolved Fe inputs from venting to the oceans to establish a coherent model with which to investigate hydrothermal Corg cycling. The results place new constraints on submarine Fe vent fluxes worldwide, including an indication that the majority of Fe supplied to hydrothermal plumes should come from entrainment of diffuse flow. While this same entrainment is not predicted to enhance the supply of dissolved organic carbon to hydrothermal plumes by more than ∼10% over background values, what the model does indicate is that scavenging of carbon in association with Fe-rich hydrothermal plume particles should play a significant role in the delivery of particulate organic carbon to deep ocean sediments, worldwide.

  13. Time dependence of Fe/O ratio within a 3D solar energetic particle propagation model including drift

    NASA Astrophysics Data System (ADS)

    Dalla, S.; Marsh, M. S.; Zelina, P.; Laitinen, T.

    2017-02-01

    Context. The intensity profiles of iron and oxygen in Solar Energetic Particle (SEP) events often display differences that result in a decreasing Fe/O ratio over time. The physical mechanisms behind this behaviour are not fully understood, but these observational signatures provide important tests of physical modelling efforts. Aims: In this paper we study the propagation of iron and oxygen SEP ions using a 3D model of propagation which includes the effect of guiding centre drift in a Parker spiral magnetic field. We derive time intensity profiles for a variety of observer locations and study the temporal evolution of the Fe/O ratio. Methods: We use a 3D full orbit test particle model which includes scattering. The configuration of the interplanetary magnetic field is a unipolar Parker spiral. Particles are released instantaneously from a compact region at two solar radii and allowed to propagate in 3D. Results: Both Fe and O experience significant transport across the magnetic field due to gradient and curvature drifts. We find that Fe ions drift more than O ions due to their larger mass-to-charge ratio, so that an observer that is not magnetically well connected to the source region will observe Fe arriving before O, for particles within the same range in energy per nucleon. As a result, for the majority of observer locations, the Fe/O ratio displays a decrease in time. Conclusions: We conclude that propagation effects associated with drifts produce a decay over time of the Fe/O ratio, qualitatively reproducing that observed in SEP event profiles.

  14. Phase chemistry and precipitation reactions in maraging steels: Part 3. Model alloys

    SciTech Connect

    Sha, W. .Department of Materials Science and Metallurgy); Cerezo, A.; Smith, G.D.W. . Department of Materials)

    1993-06-01

    This article describes studies of phase transformations during aging in a variety of model maraging steels. Atom-probe field-ion microscopy (APFIM) was the main research technique employed. Thermochemical calculation was also used during the course of the work. The composition and morphology of precipitates were compared in several maraging systems aged at different temperatures for different times to investigate the aging sequence. The APFIM results are compared with studies by other workers using different experimental techniques. In Fe-Ni(-Co)-Mo model alloys, [omega] phase and Fe[sub 7]Mo[sub 6] [mu] phase have been found to contribute to age hardening at different stages of aging; no evidence was found for the existence of Mo-rich clusters in the as-quenched Fe-Ni-Co-Mo alloy. In a high-Si Cr-containing steel, Ti[sub 6]Si[sub 7]Ni[sub 16]G phase and Ni[sub 3]Ti have been found to contribute to age hardening; reverted austenite was found after aging for 5 hours at 520 [degree]C. In a Mn-containing steel, Fe[sub 2]Mo Laves phase and a structurally uncertain phase with a composition of Fe[sub 45]Mn[sub 32]Co[sub 5]Mo[sub 19] have been found to contribute to age hardening.

  15. Part Count: Monolithic Part Effects On Manufacturing Labor Cost, An Aircraft Applied Model

    DTIC Science & Technology

    2010-03-01

    ACCA ), provides substantial support for the impact of part size on life cycle cost for payload aircraft. This research evaluates select methods used...1: Boeing 787 External Skin Materials (Boeing, 2010) ..........................................9 Figure 2: ACCA Task Sequence (Neumeier et al, 2009...Category (Butler et al, 2002) 12 The Advanced Composite Cargo Aircraft ( ACCA ) program is the culminating effort of CAI. The ACCA Production Study

  16. An Interactive Activation Model of the Effect of Context in Perception. Part II. Report No. 8003.

    ERIC Educational Resources Information Center

    Rumelhart, David E.; McClelland, James L.

    This report is the second in a two-part series introducing an interactive activation model of context effects in perception. In the first part, a model for the perception of letters in words and other contexts was described and applied to a number of experiments. This second part applies the same model to a number of new experiments designed to…

  17. An Interactive Activation Model of the Effect of Context in Perception. Part II. Report No. 8003.

    ERIC Educational Resources Information Center

    Rumelhart, David E.; McClelland, James L.

    This report is the second in a two-part series introducing an interactive activation model of context effects in perception. In the first part, a model for the perception of letters in words and other contexts was described and applied to a number of experiments. This second part applies the same model to a number of new experiments designed to…

  18. Research study on neck injury lessening with active head restraint using human body FE model.

    PubMed

    Kitagawa, Yuichi; Yasuki, Tsuyoshi; Hasegawa, Junji

    2008-12-01

    The objective of this study is to examine the effectiveness of the active head restraint system in reducing neck injury risk of car occupants in low-speed rear impacts. A human body FE model "THUMS" was used to simulate head and neck kinematics of the occupant and to evaluate loading to the neck. Joint capsule strain was calculated to predict neck injury risk as well as NIC. The validity of the model was confirmed comparing its mechanical responses to those in human subjects in the literatures. Seat FE models were also prepared representing one with a fixed head restraint and the other one with an active head restraint system. The active head restraint system was designed to move the head restraint forward and upward when the lower unit was lower unit was loaded by the pelvis. Rear impact simulations were performed assuming a triangular acceleration pulse at a delta-V of 25 km/h. The model reproduced similar head and neck motions to those measured in the human volunteer test, except for active muscular responses. The calculated joint capsule strain also showed a good match with those of PMHS tests in the literature. A rear-impact simulation was conducted using the model with the fixed head restraint. The result revealed that NIC was strongly correlated with the relative acceleration between the head and the torso and that its maximum peak appeared when the head contacted the head restraint. It was also found that joint capsule strain grew in later timing synchronizing with the relative displacement. Another simulation with the active head restraint system showed that both NIC and joint capsule strain were lowered owing to the forward and upward motion of the head restraint. A close investigation of the vertebral motion indicated that the active head restraint reduced the magnitude of shear deformation in the facet joint, which contributed to the strain growth in the fixed head restraint case. Rear-impact simulations were conducted using a human body FE model, THUMS

  19. Part I. Cobalt thiolate complexes modeling the active site of cobalt nitrile hydratase. Part II. Formation of inorganic nanoparticles on protein scaffolding in Escherichia coli glutamine synthetase

    NASA Astrophysics Data System (ADS)

    Kung, Irene Yuk Man

    Part I. A series of novel cobalt dithiolate complexes with mixed imine/amine ligand systems is presented here as electronic and structural models for the active site in the bacterial enzyme class, nitrile hydratase (NHase). Pentadentate cobalt(II) complexes with S2N 3 ligand environments are first studied as precursors to the more relevant cobalt(III) complexes. Adjustment of the backbone length by removal of a methylene group increases the reactivity of the system; whereas reduction of the two backbone imine bonds to allow free rotation about those bonds may decrease reactivity. Reactivity change due to the replacement of the backbone amine proton with a more sterically challenging methyl group is not yet clear. Upon oxidation, the monocationic pentadentate cobalt(III) complex, 1b, shows promising reactivity similar to that of NHase. The metal's open coordination site allows reversible binding of the endogenous, monoanionic ligands, N 3- and NCS-. Oxygenation of the thiolate sulfur atoms by exposure to O2 and H2O 2 produces sulfenate and sulfinate ligands in complex 8, which resembles the crystal structure of "deactivated" Fe NHase. However, its lack of reactivity argues against the oxygenated enzyme structure as the active form. Six-coordinate cobalt(III) complexes with S2N4 amine/amine ligand systems are also presented as analogues of previously reported iron(III) compounds, which mimic the spectroscopic properties of Fe NHase. The cobalt complexes do not seem to similarly model Co NHase. However, the S = 0 cobalt(III) center can be spectroscopically silent and difficult to detect, making comparison with synthetic models using common techniques hard. Part II. Dodecameric Escherichia coli glutamine synthetase mutant, E165C, stacks along its six-fold axis to produce tubular nanostructures in the presence of some divalent metal ions, as does the wild type enzyme. The centrally located, engineered Cys-165 residues appear to bind to various species and may serve as

  20. Integrated research in constitutive modelling at elevated temperatures, part 2

    NASA Technical Reports Server (NTRS)

    Haisler, W. E.; Allen, D. H.

    1986-01-01

    Four current viscoplastic models are compared experimentally with Inconel 718 at 1100 F. A series of tests were performed to create a sufficient data base from which to evaluate material constants. The models used include Bodner's anisotropic model; Krieg, Swearengen, and Rhode's model; Schmidt and Miller's model; and Walker's exponential model.

  1. Novel DFO-functionalized mesoporous silica for iron sensing. Part 2. Experimental detection of free iron concentration (pFe) in urine samples.

    PubMed

    Alberti, Giancarla; Emma, Giovanni; Colleoni, Roberta; Pesavento, Maria; Nurchi, Valeria Marina; Biesuz, Raffaela

    2014-08-21

    Successful in vivo chelation treatment of iron(iii) overload pathologies requires that a significant fraction of the administered drug actually chelates the toxic metal. Increased mobilization of the iron(iii) in experiments on animals or humans, most often evaluated from urinary output, is usually used as an assessment tool for chelation therapy. Alternatively, the efficiency of a drug is estimated by calculating the complexing ability of a chelating agent towards Fe(iii). The latter is calculated by the pFe value, defined as the negative logarithm of the concentration of the free metal ion in a solution containing 10 μM total ligand and 1 μM total metal at a physiological pH of 7.4. In theory, pFe has to be calculated taking into account all the complexation equilibria involving the metal and the possible ligands. Nevertheless, complexation reactions in complex systems such as serum and urine may hardly be accurately modelled by computer software. The experimental determination of the bioavailable fraction of iron(iii) in biological fluids would therefore be of the utmost relevance in the clinical practice. The efficiency of the therapy could be more easily estimated as well as the course of overload pathologies. In this context, the aim of the present work was the development of a sensor to assess the free iron directly in biological fluids (urine) of patients under treatment with chelating agents. In the proposed device (DFO-MS), the strong iron chelator deferoxamine (DFO) is immobilized on the MCM-41 mesoporous silica. The characterization of the iron(iii) sorption on DFO-MS was undertaken, firstly in 0.1 M KNO3, then directly in urine samples, in order to identify the sorption mechanism. The stoichiometry of the reaction in the solid phase was found to be: with an exchange constant (average value) of log βex = 40(1). The application of DFO-MS to assess pFe in SPU (Simulating Pathology Urine) samples was also considered. The results obtained were very

  2. Evaporatic-source model for igneous-related Fe oxide (REE-Cu-Au-U) mineralization

    SciTech Connect

    Barton, M.D.; Johnson, D.A.

    1996-03-01

    We propose that many igneous-related Fe oxide-rich (REE-Cu-Au-U-bearing) deposits form by hydrothermal processes involving evaporitic ligand sources, either coeval salars or older evaporites. These deposits are abundant in both Phanerozoic and Proterozoic extensional continental and continent-margin settings. They commonly form in global arid zones, but they also occur where magmatism is superimposed upon older evaporites. Magmatic compositions exert only second-order control, mainly on alteration mineralogy and on element abundances. Hot S-poor brines generated by interaction with evaporitic materials are consistent with geologic settings and help rationalize the distinctive element enrichments (siderophile, lithophile) and hydrothermal alteration (sodic, locally alkaline) found in these systems. This model contrasts with immiscible oxide melt and magmatic-hydrothermal origins commonly proposed for these deposits, although all three mechanisms can occur. 31 refs., 3 figs., 1 tab.

  3. Multi-scale Modelling of bcc-Fe Based Alloys for Nuclear Applications

    SciTech Connect

    Malerba, Lorenzo

    2008-07-01

    Understanding the basic mechanisms that determine microstructure changes in neutron irradiated steels is vital for a safe lifetime management of existing nuclear reactors and a safe design of future nuclear options. Low-alloyed ferritic steels containing Cu, Ni, Mn and Si as principal solute atoms are used as structural materials for current reactor vessels. The microstructural evolution under irradiation in alloys is decided by the interplay between defect formation and thermodynamic driving forces, together determining the appearance of phase transformations (precipitation, segregation,...) and favouring or delaying the nucleation and growth of point-defect clusters, their diffusion and their mutual recombination or removal at sinks. A reliable description of the production, evolution and accumulation of radiation damage must therefore start from the atomic level and requires being able to describe multicomponent systems for timescales ranging from few picoseconds to years. This goal demands firstly the fabrication of interatomic potentials for alloys that must be both consistent with the thermodynamic properties of the system and capable of reproducing correctly the characteristic solute-point defect interactions, versus ab initio or experimental data. Secondly the performance of extensive molecular dynamics (MD) simulations, to grasp the main mechanisms of defect production, diffusion, mutual interaction, and interaction with solute atoms and impurities. Thirdly, the development of simulation tools capable of describing the microstructure evolution beyond the time-frame and length-scale of MD, while reproducing as much as possible the atomic-level origin of the mechanisms governing the evolution of the system, including phase changes. In this presentation the results of recent efforts made in this direction in the case of Fe-Cu, Fe-Cr and Fe-Ni alloys, as basic model alloys for the description of steels of technological relevance, are highlighted. In particular

  4. Model-predictive control of the Czochralski crystallization process. Part II. Reduced-order convection model

    NASA Astrophysics Data System (ADS)

    Irizarry-Rivera, Roberto; Seider, Warren D.

    1997-07-01

    A new reduced-order model (ROM) is proposed for the bulk-controller presented in Part I. This model considers convection in the melt based upon the assumption of an idealized flow geometry consisting of horizontal donuts and vertical tubes with radial and axial dispersion, respectively. Boundary and bulk layers are assumed to separate the core fluid from the crystal and crucible. Scale analysis and integral boundary-layer theory are utilized to estimate the boundary-layer thicknesses and the maximum stream function in the core fluid. A strategy is presented for adjusting the imperfect model online to reduce the process/model mismatch during MPC.

  5. Gallium nitrate is efficacious in murine models of tuberculosis and inhibits key bacterial Fe-dependent enzymes.

    PubMed

    Olakanmi, Oyebode; Kesavalu, Banurekha; Pasula, Rajamouli; Abdalla, Maher Y; Schlesinger, Larry S; Britigan, Bradley E

    2013-12-01

    Acquiring iron (Fe) is critical to the metabolism and growth of Mycobacterium tuberculosis. Disruption of Fe metabolism is a potential approach for novel antituberculous therapy. Gallium (Ga) has many similarities to Fe. Biological systems are often unable to distinguish Ga(3+) from Fe(3+). Unlike Fe(3+), Ga(3+) cannot be physiologically reduced to Ga(2+). Thus, substituting Ga for Fe in the active site of enzymes may render them nonfunctional. We previously showed that Ga inhibits growth of M. tuberculosis in broth and within cultured human macrophages. We now report that Ga(NO3)3 shows efficacy in murine tuberculosis models. BALB/c SCID mice were infected intratracheally with M. tuberculosis, following which they received daily intraperitoneal saline, Ga(NO3)3, or NaNO3. All mice receiving saline or NaNO3 died. All Ga(NO3)3-treated mice survived. M. tuberculosis CFU in the lungs, liver, and spleen of the NaNO3-treated or saline-treated mice were significantly higher than those in Ga-treated mice. When BALB/c mice were substituted for BALB/c SCID mice as a chronic (nonlethal) infection model, Ga(NO3)3 treatment significantly decreased lung CFU. To assess the mechanism(s) whereby Ga inhibits bacterial growth, the effect of Ga on M. tuberculosis ribonucleotide reductase (RR) (a key enzyme in DNA replication) and aconitase activities was assessed. Ga decreased M. tuberculosis RR activity by 50 to 60%, but no additional decrease in RR activity was seen at Ga concentrations that completely inhibited mycobacterial growth. Ga decreased aconitase activity by 90%. Ga(NO3)3 shows efficacy in murine M. tuberculosis infection and leads to a decrease in activity of Fe-dependent enzymes. Additional work is warranted to further define Ga's mechanism of action and to optimize delivery forms for possible therapeutic uses in humans.

  6. Gallium Nitrate Is Efficacious in Murine Models of Tuberculosis and Inhibits Key Bacterial Fe-Dependent Enzymes

    PubMed Central

    Olakanmi, Oyebode; Kesavalu, Banurekha; Pasula, Rajamouli; Abdalla, Maher Y.; Schlesinger, Larry S.

    2013-01-01

    Acquiring iron (Fe) is critical to the metabolism and growth of Mycobacterium tuberculosis. Disruption of Fe metabolism is a potential approach for novel antituberculous therapy. Gallium (Ga) has many similarities to Fe. Biological systems are often unable to distinguish Ga3+ from Fe3+. Unlike Fe3+, Ga3+ cannot be physiologically reduced to Ga2+. Thus, substituting Ga for Fe in the active site of enzymes may render them nonfunctional. We previously showed that Ga inhibits growth of M. tuberculosis in broth and within cultured human macrophages. We now report that Ga(NO3)3 shows efficacy in murine tuberculosis models. BALB/c SCID mice were infected intratracheally with M. tuberculosis, following which they received daily intraperitoneal saline, Ga(NO3)3, or NaNO3. All mice receiving saline or NaNO3 died. All Ga(NO3)3-treated mice survived. M. tuberculosis CFU in the lungs, liver, and spleen of the NaNO3-treated or saline-treated mice were significantly higher than those in Ga-treated mice. When BALB/c mice were substituted for BALB/c SCID mice as a chronic (nonlethal) infection model, Ga(NO3)3 treatment significantly decreased lung CFU. To assess the mechanism(s) whereby Ga inhibits bacterial growth, the effect of Ga on M. tuberculosis ribonucleotide reductase (RR) (a key enzyme in DNA replication) and aconitase activities was assessed. Ga decreased M. tuberculosis RR activity by 50 to 60%, but no additional decrease in RR activity was seen at Ga concentrations that completely inhibited mycobacterial growth. Ga decreased aconitase activity by 90%. Ga(NO3)3 shows efficacy in murine M. tuberculosis infection and leads to a decrease in activity of Fe-dependent enzymes. Additional work is warranted to further define Ga's mechanism of action and to optimize delivery forms for possible therapeutic uses in humans. PMID:24060870

  7. Final Report for Dynamic Models for Causal Analysis of Panel Data. Models for Change in Quantitative Variables, Part II Scholastic Models. Part II, Chapter 4.

    ERIC Educational Resources Information Center

    Hannan, Michael T.

    This document is part of a series of chapters described in SO 011 759. Stochastic models for the sociological analysis of change and the change process in quantitative variables are presented. The author lays groundwork for the statistical treatment of simple stochastic differential equations (SDEs) and discusses some of the continuities of…

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

    SciTech Connect

    Hardy, B; Donald L. Anton, D

    2008-12-22

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

  9. HIERARCHICAL METHODOLOGY FOR MODELING HYDROGEN STORAGE SYSTEMS. PART I: SCOPING MODELS

    SciTech Connect

    Hardy, B; Donald L. Anton, D

    2008-12-22

    Detailed models for hydrogen storage systems provide essential design information about flow and temperature distributions, as well as, the utilization of a hydrogen storage media. However, before constructing a detailed model it is necessary to know the geometry and length scales of the system, along with its heat transfer requirements, which depend on the limiting reaction kinetics. More fundamentally, before committing significant time and resources to the development of a detailed model, it is necessary to know whether a conceptual storage system design is viable. For this reason, a hierarchical system of models progressing from scoping models to detailed analyses was developed. This paper, which discusses the scoping models, is the first in a two part series that presents a collection of hierarchical models for the design and evaluation of hydrogen storage systems.

  10. Modeling specific heat and entropy change in La(Fe-Mn-Si)13-H compounds

    NASA Astrophysics Data System (ADS)

    Piazzi, Marco; Bennati, Cecilia; Curcio, Carmen; Kuepferling, Michaela; Basso, Vittorio

    2016-02-01

    In this paper we model the magnetocaloric effect of LaFexMnySiz-H1.65 compound (x + y + z = 13), a system showing a transition temperature finely tunable around room temperature by Mn substitution. The thermodynamic model takes into account the coupling between magnetism and specific volume as introduced by Bean and Rodbell. We find a good qualitative agreement between experimental and modeled entropy change - Δs(H , T). The main result is that the magnetoelastic coupling drives the phase transition of the system, changing it from second to first order by varying a model parameter η. It is also responsible for a decrease of - Δs at the transition, due to a small lattice contribution to the entropy counteracting the effect of the magnetic one. The role of Mn is reflected exclusively in a decrease of the strength of the exchange interaction, while the value of the coefficient β, responsible for the coupling between volume and exchange energy, is independent on the Mn content and it appears to be an intrinsic property of the La(Fe-Si)13 structure.

  11. Modeling of magnetic hystereses in soft MREs filled with NdFeB particles

    NASA Astrophysics Data System (ADS)

    Kalina, K. A.; Brummund, J.; Metsch, P.; Kästner, M.; Borin, D. Yu; Linke, J. M.; Odenbach, S.

    2017-10-01

    Herein, we investigate the structure-property relationships of soft magnetorheological elastomers (MREs) filled with remanently magnetizable particles. The study is motivated from experimental results which indicate a large difference between the magnetization loops of soft MREs filled with NdFeB particles and the loops of such particles embedded in a comparatively stiff matrix, e.g. an epoxy resin. We present a microscale model for MREs based on a general continuum formulation of the magnetomechanical boundary value problem which is valid for finite strains. In particular, we develop an energetically consistent constitutive model for the hysteretic magnetization behavior of the magnetically hard particles. The microstructure is discretized and the problem is solved numerically in terms of a coupled nonlinear finite element approach. Since the local magnetic and mechanical fields are resolved explicitly inside the heterogeneous microstructure of the MRE, our model also accounts for interactions of particles close to each other. In order to connect the microscopic fields to effective macroscopic quantities of the MRE, a suitable computational homogenization scheme is used. Based on this modeling approach, it is demonstrated that the observable macroscopic behavior of the considered MREs results from the rotation of the embedded particles. Furthermore, the performed numerical simulations indicate that the reversion of the sample’s magnetization occurs due to a combination of particle rotations and internal domain conversion processes. All of our simulation results obtained for such materials are in a good qualitative agreement with the experiments.

  12. A model of Fe speciation and biogeochemistry at the Tropical Eastern North Atlantic Time-Series Observatory site

    NASA Astrophysics Data System (ADS)

    Ye, Y.; Völker, C.; Wolf-Gladrow, D. A.

    2009-10-01

    A one-dimensional model of Fe speciation and biogeochemistry, coupled with the General Ocean Turbulence Model (GOTM) and a NPZD-type ecosystem model, is applied for the Tropical Eastern North Atlantic Time-Series Observatory (TENATSO) site. Among diverse processes affecting Fe speciation, this study is focusing on investigating the role of dust particles in removing dissolved iron (DFe) by a more complex description of particle aggregation and sinking, and explaining the abundance of organic Fe-binding ligands by modelling their origin and fate. The vertical distribution of different particle classes in the model shows high sensitivity to changing aggregation rates. Using the aggregation rates from the sensitivity study in this work, modelled particle fluxes are close to observations, with dust particles dominating near the surface and aggregates deeper in the water column. POC export at 1000 m is a little higher than regional sediment trap measurements, suggesting further improvement of modelling particle aggregation, sinking or remineralisation. Modelled strong ligands have a high abundance near the surface and decline rapidly below the deep chlorophyll maximum, showing qualitative similarity to observations. Without production of strong ligands, phytoplankton concentration falls to 0 within the first 2 years in the model integration, caused by strong Fe-limitation. A nudging of total weak ligands towards a constant value is required for reproducing the observed nutrient-like profiles, assuming a decay time of 7 years for weak ligands. This indicates that weak ligands have a longer decay time and therefore cannot be modelled adequately in a one-dimensional model. The modelled DFe profile is strongly influenced by particle concentration and vertical distribution, because the most important removal of DFe in deeper waters is colloid formation and aggregation. Redissolution of particulate iron is required to reproduce an observed DFe profile at TENATSO site

  13. Functional role of inorganic trace elements in angiogenesis--Part I: N, Fe, Se, P, Au, and Ca.

    PubMed

    Saghiri, Mohammad Ali; Asatourian, Armen; Orangi, Jafar; Sorenson, Christine M; Sheibani, Nader

    2015-10-01

    Many inorganic elements are recognized as being essential for the growth of all living organisms. Transfer of nutrients and waste material from cells and tissues in the biological systems are accomplished through a functional vasculature network. Maintenance of the vascular system is vital to the wellbeing of organisms, and its alterations contribute to pathogenesis of many diseases. This article is the first part of a review on the functional role of inorganic elements including nitrogen, iron, selenium, phosphorus, gold, and calcium in angiogenesis. The methods of exposure, structure, mechanisms, and potential activity of these elements are briefly summarized. An electronic search was performed on the role of these elements in angiogenesis from January 2005 to April 2014. The recent aspects of the relationship between different elements and their role in angiogenesis, and production of pro- and anti-angiogenic factors were assessed. Several studies emphasized the role of these elements on the different phases of angiogenesis process in vivo. These elements can either enhance or inhibit angiogenesis events. Nitrogen in combination with bisphosphonates has antiangiogenic effects, while nitric oxide promotes the production of angiogenic growth factors. Iron deficiency can stimulate angiogenesis, but its excess suppresses angiogenesis events. Gold nanoparticles and selenium agents have therapeutic effects due to their anti-angiogenic characteristics, while phosphorus and calcium ions are regarded as pro-angiogenic elements. Understanding how these elements impact angiogenesis may provide new strategies for treatment of many diseases with neovascular component. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  14. Bacterial Pu(V) reduction in the absence and presence of Fe(III)-NTA: modeling and experimental approach

    SciTech Connect

    Deo, Randhir P; Rittmann, Bruce E; Reed, Donald T

    2013-01-10

    Plutonium (Pu), a key contaminant at sites associated with the manufacture of nuclear weapons and with nuclear-energy wastes, can be precipitated to 'immobilized' plutonium phases in systems that promote bioreduction. Ferric iron (Fe3+) is often present in contaminated sites, and its bioreduction to ferrous iron (Fe2+) may be involved in the reduction of Pu to forms that precipitate. Alternately, Pu can be reduced directly by the bacteria. Besides Fe, contaminated sites often contain strong complexing ligands, such as nitrilotriacetic acid (NTA). We used biogeochemical modeling to interpret the experimental fate of Pu in the absence and presence of ferric iron (Fe3+) and NTA under anaerobic conditions. In all cases, Shewanella alga BrY (S. alga) reduced Pu(V)(PuO2+) to Pu(III), and experimental evidence indicates that Pu(III) precipitated as PuPO4(am). In the absence of Fe3+ and NTA, reduction of PuO2+ was directly biotic, but modeling simulations support that PuO2+ reduction in the presence of Fe3+ and NTA was due to an abiotic stepwise reduction of PuO2+ to Pu4+, followed by reduction of Pu4+ to Pu3+, both through biogenically produced Fe2+. This means that PuO2+ reduction was slowed by first having Fe3+ reduced to Fe2+. Modeling results also show that the degree of PuPO4(am) precipitation depends on the NTA concentration. While precipitation out-competes complexation when NTA is present at the same or lower concentration than Pu, excess NTA can prevent precipitation of PuPO4(am).

  15. 59Fe(n,g)60Fe and 60Fe(n,g)61Fe Reaction Rates from Local Systematics

    SciTech Connect

    Kelley, K; Hoffman, R D; Drake, M

    2005-04-25

    We present modeled neutron capture cross sections relevant to stellar production of {sup 60}Fe. Systematics for the input parameters required by the Hauser-Feshbach statistical model are developed based on measured data in the local region of the isotopic plane (20 {le} Z {le} 29, 43 {le} A {le} 65). These parameters and used to calculate reaction cross sections and rates for select target isotopes. Modeled cross sections are compared to experimental data where available. The {sup 59}Fe(n,{gamma}){sup 60}Fe and {sup 60}Fe(n, {gamma}){sup 61}Fe rates are compared to previous calculations. A brief discussion of errors related to the modeling is provided. We conclude by investigating the sensitivity of stellar production of {sup 26}Al and {sup 60}Fe to the {sup 59}Fe(n,{gamma}){sup 60}Fe and {sup 60}Fe(n,{gamma})61Fe reaction rates using a single zone model.

  16. Further insight into the reaction FeO(+) + H2 → Fe(+) + H2O: temperature dependent kinetics, isotope effects, and statistical modeling.

    PubMed

    Ard, Shaun G; Melko, Joshua J; Martinez, Oscar; Ushakov, Vladimir G; Li, Anyang; Johnson, Ryan S; Shuman, Nicholas S; Guo, Hua; Troe, Jürgen; Viggiano, Albert A

    2014-08-28

    The reactions of FeO(+) with H2, D2, and HD were studied in detail from 170 to 670 K by employing a variable temperature selected ion flow tube apparatus. High level electronic structure calculations were performed and compared to previous theoretical treatments. Statistical modeling of the temperature and isotope dependent rate constants was found to reproduce all data, suggesting the reaction could be well explained by efficient crossing from the sextet to quartet surface, with a rigid near thermoneutral barrier accounting for both the inefficiency and strong negative temperature dependence of the reactions over the measured range of thermal energies. The modeling equally well reproduced earlier guided ion beam results up to translational temperatures of about 4000 K.

  17. Can Biomass Burning Explain Isotopically Light Fe in Marine Aerosols?

    NASA Astrophysics Data System (ADS)

    Sherry, A. M.; Anbar, A. D.; Herckes, P.; Romaniello, S. J.

    2016-02-01

    Iron (Fe) is an important micronutrient that limits primary productivity in large parts of the ocean. In these regions, atmospheric aerosol deposition is an important source of Fe to the surface ocean and thus has a critical impact on ocean biogeochemistry. Fe-bearing aerosols originate from many sources with potentially distinct Fe isotopic compositions. Consequently, Fe isotopes may provide a new tool to trace the sources of aerosol Fe to the oceans. Mead et al. (2013) first discovered that Fe in the fine fraction of Bermuda aerosols is often isotopically lighter than Fe from known anthropogenic and crustal sources. 1 These authors suggested that this light isotopic signature was likely the result of biomass burning, since Fe in plants is the only known source of isotopically light Fe. More recently, Conway et al. found that Fe in the soluble fraction of aerosols collected during 2010-2011 North Atlantic GEOTRACES cruises also showed light isotope values, which they likewise attributed to biomass burning.2 These studies are further supported by new modeling work which suggests that biomass burning aerosols should contribute significant amounts of soluble Fe to tropical and southern oceans.3To test if biomass burning releases aerosols with a light Fe isotope composition, we are conducting lab-scale biomass burning experiments using natural samples of vegetation and leaf litter. Burn aerosols were collected on cellulose filters, then digested and analyzed for trace metal concentrations using inductively-coupled mass spectrometry (ICP-MS). Fe isotopes were determined by using multiple collector ICP-MS following separation and purification of Fe using anion exchange chromatography. We will discuss metal concentration and isotope data from these experiments with implications for the interpretation of Fe isotope signals in aerosol samples. 1Mead, C et al. GRL, 2013, 40, 5722-5727. 2 Conway, T et al. Goldschmidt Abs 2015 593. 3Ito, A. ES&T Lett, 2015, 2, 70-75.

  18. Modeling the Axial Mechanical Response of Amorphous Fe45Ni45Mo7B3 Honeycombs

    NASA Astrophysics Data System (ADS)

    Jayakumar, Balaji; Hanan, Jay C.

    2012-08-01

    The high yield strength and elastic modulus of metallic glasses suggests they could perform an important role in structural applications. To produce materials with a high strength-to-weight ratio and excellent mechanical energy absorption, it is advantageous to form amorphous alloys as cellular solids. Using the elastic properties of slip cast amorphous Fe45Ni45Mo7B3 ribbons, a metallic glass honeycomb was manufactured with a unique manufacturing approach. First, prototypes were manufactured with a porosity of 97 pct, a cell wall thickness of 0.03 mm, and a cell size of 3 mm. Experimentally measured mechanical properties were reasonably similar to analytical models. This suggests that a three-times improvement in the yield strength along the out-of-plane direction is achievable when compared with crystalline aluminum honeycombs. An analytical model was developed to predict the relative density and the compressive stress ( σ {3/ * }) in the out-of-plane ( X 3) direction of the "teardrop" cellular structure. The predictions are validated by initial experimental results and compare well with existing analytical models for hexagonal cellular materials.

  19. Modeling hysteresis curves of anisotropic SmCoFeCuZr magnets

    NASA Astrophysics Data System (ADS)

    Sampaio da Silva, Fernanda A.; Castro, Nicolau A.; de Campos, Marcos F.

    2013-02-01

    The hysteresis curves at room temperature and at 630 K of an anisotropic magnet were successfully modeled with the Stoner-Wohlfarth Callen-Liu-Cullen (SW-CLC) model. This implies that coherent rotation of domains is the reversal mechanism in this magnet. The chemical composition of the evaluated magnet is Sm(CobalFe0.06Cu0.108Zr0.03)7.2. The anisotropy field HA was estimated with the model, resulting μ0HA=7.1 T at the room temperature, and 2.9 T at 630 K. For this sample, the CLC interaction parameter (1/d) is very low (near zero) and, thus, the nanocrystalline 2:17 grains are well "magnetically decoupled". The texture analysis using Schulz Pole figure data indicated Mr/Ms ratio=0.96, and this means that the magnet is very well aligned. The excellent alignment of the grains is one of the reasons for the high coercivity of this sample (˜4 T at room temperature).

  20. Dimeric Fe (II, III) complex of quinoneoxime as functional model of PAP enzyme: Mössbauer, magneto-structural and DNA cleavage studies

    NASA Astrophysics Data System (ADS)

    Salunke-Gawali, Sunita; Ahmed, Khursheed; Varret, François; Linares, Jorge; Zaware, Santosh; Date, Sadgopal; Rane, Sandhya

    2008-07-01

    Purple acid phosphatase, ( PAP), is known to contain dinuclear Fe2 + 2, + 3 site with characteristic Fe + 3 ← Tyr ligand to metal charge transfer in coordination. Phthiocoloxime (3-methyl-2-hydroxy-1,4-naphthoquinone-1-oxime) ligand L, mimics (His/Tyr) ligation with controlled and unique charge transfers resulting in valence tautomeric coordination with mixed valent diiron site in model compound Fe-1: [μ-OH-Fe2 + 2, + 3 ( o-NQCH3ox) ( o-NSQCH3ox)2 (CAT) H2O]. Fe-2: [Fe + 3( o-NQCH3ox) ( p-NQCH3ox)2]2 a molecularly associated dimer of phthiocoloxime synthesized for comparison of charge transfer. 57Fe Mössbauer studies was used to quantitize unusual valences due to ligand in dimeric Fe-1 and Fe-2 complexes which are supported by EPR and SQUID studies. 57Fe Mössbauer spectra for Fe-1 at 300 K indicates the presence of two quadrupole split asymmetric doublets due to the differences in local coordination geometries of [Fe + 3]A and [Fe + 2]B sites. The hyperfine interaction parameters are δ A = 0.152, (Δ E Q)A = 0.598 mm/s with overlapping doublet at δ B = 0.410 and (Δ E Q)B = 0.468 mm/s. Due to molecular association tendency of ligand, dimer Fe-2 possesses 100% Fe + 3(h.s.) hexacoordinated configuration with isomer shift δ = 0.408 mm/s. Slightly distorted octahedral symmetry created by NQCH3ox ligand surrounding Fe + 3(h.s.) state generates small field gradient indicated by quadrupole split Δ E Q = 0.213 mm/s. Decrease of isomer shifts together with variation of quadrupole splits with temperature in Fe-1 dimer compared to Fe-2 is result of charge transfers in [Fe2 + 2, + 3 SQ] complexes. EPR spectrum of Fe-1 shows two strong signals at g 1 = 4.17 and g 2 = 2.01 indicative of S = 3/2 spin state with an intermediate spin of Fe + 3(h.s.) configuration. SQUID data of χ _m^{corr} .T were best fitted by using HDVV spin pair model S = 2, 3/2 resulting in antiferromagnetic exchange ( J = -13.5 cm - 1 with an agreement factor of R = 1.89 × 10 - 5). The lower J

  1. Development of a Rhodobacter capsulatus self-reporting model system for optimizing light-dependent, [FeFe]-hydrogenase-driven H2 production.

    PubMed

    Wecker, Matt S A; Beaton, Stephen E; Chado, Robert A; Ghirardi, Maria L

    2017-02-01

    The photosynthetic bacterium Rhodobacter capsulatus normally photoproduces H2 as a by-product of its nitrogenase-catalyzed nitrogen-fixing activity. Such H2 production, however, is expensive from a metabolic perspective, requiring nearly four times as many photons as the equivalent algal hydrogenase-based system (Ghirardi et al., 2009 Photobiological hydrogen-producing systems. Chem Soc Rev 38(1):52-61). Here, we report the insertion of a Clostridium acetobutylicum [FeFe]-hydrogenase and its three attendant hydrogenase assembly proteins into an R. capsulatus strain lacking its native uptake hydrogenase. Further, this strain is modified to fluoresce upon sensing H2 . The resulting strain photoproduces H2 and self-reports its own H2 production through fluorescence. This model system represents a unique method of developing hydrogenase-based H2 production in R. capsulatus, may serve as a powerful system for in vivo directed evolution of hydrogenases and hydrogenase-associated genes, and provides a means of screening for increased metabolic production of H2 . Biotechnol. Bioeng. 2017;114: 291-297. © 2016 Wiley Periodicals, Inc.

  2. Experimental fluid dynamics. Part 1: Brief overview. Part 2: Flow modeling and verification experiments: RFE

    NASA Technical Reports Server (NTRS)

    Marvin, Joseph G.

    1987-01-01

    The role of experiment in Computational Fluid Dynamics (CFD) is discussed. Flow modeling of complex physics and determination of accuracy limits (confidence) are two ways in which experimentation can be used to develop CFD. The results of this discussion are presented in viewgraph form.

  3. Experimental fluid dynamics. Part 1: Brief overview. Part 2: Flow modeling and verification experiments: RFE

    NASA Technical Reports Server (NTRS)

    Marvin, Joseph G.

    1987-01-01

    The role of experiment in Computational Fluid Dynamics (CFD) is discussed. Flow modeling of complex physics and determination of accuracy limits (confidence) are two ways in which experimentation can be used to develop CFD. The results of this discussion are presented in viewgraph form.

  4. Application of a three-feature dispersed-barrier hardening model to neutron-irradiated Fe-Cr model alloys

    NASA Astrophysics Data System (ADS)

    Bergner, F.; Pareige, C.; Hernández-Mayoral, M.; Malerba, L.; Heintze, C.

    2014-05-01

    An attempt is made to quantify the contributions of different types of defect-solute clusters to the total irradiation-induced yield stress increase in neutron-irradiated (300 °C, 0.6 dpa), industrial-purity Fe-Cr model alloys (target Cr contents of 2.5, 5, 9 and 12 at.% Cr). Former work based on the application of transmission electron microscopy, atom probe tomography, and small-angle neutron scattering revealed the formation of dislocation loops, NiSiPCr-enriched clusters and α‧-phase particles, which act as obstacles to dislocation glide. The values of the dimensionless obstacle strength are estimated in the framework of a three-feature dispersed-barrier hardening model. Special attention is paid to the effect of measuring errors, experimental details and model details on the estimates. The three families of obstacles and the hardening model are well capable of reproducing the observed yield stress increase as a function of Cr content, suggesting that the nanostructural features identified experimentally are the main, if not the only, causes of irradiation hardening in these model alloys.

  5. DIETARY EXPOSURES OF YOUNG CHILDREN, PART 3: MODELLING

    EPA Science Inventory

    A deterministic model was used to model dietary exposure of young children. Parameters included pesticide residue on food before handling, surface pesticide loading, transfer efficiencies and children's activity patterns. Three components of dietary pesticide exposure were includ...

  6. Integrated research in constitutive modelling at elevated temperatures, part 1

    NASA Technical Reports Server (NTRS)

    Haisler, W. E.; Allen, D. H.

    1986-01-01

    Topics covered include: numerical integration techniques; thermodynamics and internal state variables; experimental lab development; comparison of models at room temperature; comparison of models at elevated temperature; and integrated software development.

  7. DIETARY EXPOSURES OF YOUNG CHILDREN, PART 3: MODELLING

    EPA Science Inventory

    A deterministic model was used to model dietary exposure of young children. Parameters included pesticide residue on food before handling, surface pesticide loading, transfer efficiencies and children's activity patterns. Three components of dietary pesticide exposure were includ...

  8. A multi-scale model of dislocation plasticity in α-Fe: Incorporating temperature, strain rate and non-Schmid effects

    SciTech Connect

    Lim, H.; Hale, L. M.; Zimmerman, J. A.; Battaile, C. C.; Weinberger, C. R.

    2015-01-05

    In this study, we develop an atomistically informed crystal plasticity finite element (CP-FE) model for body-centered-cubic (BCC) α-Fe that incorporates non-Schmid stress dependent slip with temperature and strain rate effects. Based on recent insights obtained from atomistic simulations, we propose a new constitutive model that combines a generalized non-Schmid yield law with aspects from a line tension (LT) model for describing activation enthalpy required for the motion of dislocation kinks. Atomistic calculations are conducted to quantify the non-Schmid effects while both experimental data and atomistic simulations are used to assess the temperature and strain rate effects. The parameterized constitutive equation is implemented into a BCC CP-FE model to simulate plastic deformation of single and polycrystalline Fe which is compared with experimental data from the literature. This direct comparison demonstrates that the atomistically informed model accurately captures the effects of crystal orientation, temperature and strain rate on the flow behavior of siangle crystal Fe. Furthermore, our proposed CP-FE model exhibits temperature and strain rate dependent flow and yield surfaces in polycrystalline Fe that deviate from conventional CP-FE models based on Schmid's law.

  9. A multi-scale model of dislocation plasticity in α-Fe: Incorporating temperature, strain rate and non-Schmid effects

    DOE PAGES

    Lim, H.; Hale, L. M.; Zimmerman, J. A.; ...

    2015-01-05

    In this study, we develop an atomistically informed crystal plasticity finite element (CP-FE) model for body-centered-cubic (BCC) α-Fe that incorporates non-Schmid stress dependent slip with temperature and strain rate effects. Based on recent insights obtained from atomistic simulations, we propose a new constitutive model that combines a generalized non-Schmid yield law with aspects from a line tension (LT) model for describing activation enthalpy required for the motion of dislocation kinks. Atomistic calculations are conducted to quantify the non-Schmid effects while both experimental data and atomistic simulations are used to assess the temperature and strain rate effects. The parameterized constitutive equationmore » is implemented into a BCC CP-FE model to simulate plastic deformation of single and polycrystalline Fe which is compared with experimental data from the literature. This direct comparison demonstrates that the atomistically informed model accurately captures the effects of crystal orientation, temperature and strain rate on the flow behavior of siangle crystal Fe. Furthermore, our proposed CP-FE model exhibits temperature and strain rate dependent flow and yield surfaces in polycrystalline Fe that deviate from conventional CP-FE models based on Schmid's law.« less

  10. An ecosystem model of the global ocean including Fe, Si, P colimitations

    NASA Astrophysics Data System (ADS)

    Aumont, Olivier; Maier-Reimer, Ernst; Blain, StéPhane; Monfray, P.

    2003-06-01

    Observations have shown that large areas of the world ocean are characterized by lower than expected chlorophyll concentrations given the ambient phosphate and nitrate levels. In these High Nutrient-Low Chlorophyll regions, limitations of phytoplankton growth by other nutrients like silicate or iron have been hypothesized and further evidenced by in situ experiments. To explore these limitations, a nine-component ecosystem model has been embedded in the Hamburg model of the oceanic carbon cycle (HAMOCC5). This model includes phosphate, silicate, dissolved iron, two phytoplankton size fractions (nanophytoplankton and diatoms), two zooplankton size fractions (microzooplankton and mesozooplankton), one detritus and semilabile dissolved organic matter. The model is able to reproduce the main characteristics of two of the three main HNLC areas, i.e., the Southern Ocean and the equatorial Pacific. In the subarctic Pacific, silicate and phosphate surface concentrations are largely underestimated because of deficiencies in ocean dynamics. The low chlorophyll concentrations in HNLC areas are explained by the traditional hypothesis of a simultaneous iron-grazing limitation: Diatoms are limited by iron whereas nanophytoplankton is controlled by very efficient grazing by microzooplankton. Phytoplankton assimilates 18 × 109 mol Fe yr-1 of which 73% is supplied by regeneration within the euphotic zone. The model predicts that the ocean carries with it about 75% of the phytoplankton demand for new iron, assuming a 1% solubility for atmospheric iron. Finally, it is shown that a higher supply of iron to surface water leads to a higher export production but paradoxically to a lower primary productivity.

  11. REVIEW OF INDOOR EMISSION SOURCE MODELS--PART 1. OVERVIEW

    EPA Science Inventory

    Indoor emission source models are mainly used as a component in indoor air quality (IAQ) and exposure modeling. They are also widely used to interpret the experimental data obtained from environmental chambers and buildings. This paper compiles 46 indoor emission source models fo...

  12. Quantum transport modeling of the symmetric Fe/FeO0.5/MgO magnetic tunnel junction: the effects of correlations in the buffer layer.

    PubMed

    Timoshevskii, Vladimir; Hu, Yibin; Marcotte, Étienne; Guo, Hong

    2014-01-08

    We report ab initio simulations of quantum transport properties of Fe/MgO/Fe trilayer structures with FeO0.5 buffer iron oxide layer, where on-site Coulomb interaction is explicitly taken into account by local density approximation + Hubbard U approach. We show that on-site Coulomb repulsion in the iron-oxygen layer can cause a dramatic drop of the tunnel magnetoresistance of the system. We present an understanding of microscopic details of this phenomenon, connecting it to localization of electronic states of particular symmetry, which takes place in the buffer Fe-O layer, when on-site Coulomb repulsion is introduced. We further study the possible influence of the symmetry reduction in the buffer Fe-O layer on the transport properties of the Fe/MgO/Fe interface.

  13. First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy

    NASA Astrophysics Data System (ADS)

    Piochaud, J. B.; Klaver, T. P. C.; Adjanor, G.; Olsson, P.; Domain, C.; Becquart, C. S.

    2014-01-01

    The influence of the local environment on vacancy and self-interstitial formation energies has been investigated in a face-centered-cubic (fcc) Fe-10Ni-20Cr model alloy by analyzing an extensive set of first-principle calculations based on density functional theory. Chemical disorder has been considered by designing special quasirandom structures and four different collinear magnetic structures have been investigated in order to determine a relevant reference state to perform point defect calculations at 0 K. Two different convergence methods have also been used to characterize the importance of the method on the results. Although our fcc Fe-10Ni-20Cr would be better represented in terms of applications by the paramagnetic state, we found that the antiferromagnetic single-layer magnetic structure was the most stable at 0 K and we chose it as a reference state to determine the point defect properties. Point defects have been introduced in this reference state, i.e., vacancies and Fe-Fe, Fe-Ni, Fe-Cr, Cr-Cr, Ni-Ni, and Ni-Cr dumbbell interstitials oriented either parallel or perpendicular to the single layer antiferromagnetic planes. Each point defect studied was introduced at different lattice sites to consider a sufficient variety of local environments and analyze its influence on the formation energy values. We have estimated the point defect formation energies with linear regressions using variables which describe the local environment surrounding the point defects. The number and the position of Ni and Cr first nearest neighbors to the point defects were found to drive the evolution of the formation energies. In particular, Ni is found to decrease and Cr to increase the vacancy formation energy of the model alloy, while the opposite trends are found for the dumbbell interstitials. This study suggested that, to a first approximation, the first nearest atoms to point defects can provide reliable estimates of point defect formation energies.

  14. Equivalent acoustic impedance model. Part 1: experiments and semi-physical model

    NASA Astrophysics Data System (ADS)

    Faverjon, B.; Soize, C.

    2004-09-01

    The context of this research is devoted to the construction of an equivalent acoustic impedance model for a soundproofing scheme consisting of a three-dimensional porous medium inserted between two thin plates. Part 1 of this paper presents the experiments performed and a probabilistic algebraic model of the wall acoustic impedance constructed using the experimental data basis for the medium- and high-frequency ranges. The probabilistic algebraic model is constructed by using the general mathematical properties of wall acoustic impedance operators (symmetry, odd and even functions with respect to the frequency, decreasing functions when frequency goes to infinity, behaviour when frequency goes to zero and so on). The parameters introduced in this probabilistic algebraic model are fitted with the experimental data basis. Finally, this probabilistic algebraic model summarizes all the experimental data bases and consequently can be reused for other researches.

  15. Part Time Faculty Staff Development Model for the Nineties.

    ERIC Educational Resources Information Center

    Ostertag, Vesna

    The Central Texas College Europe Campus (CTCEC), in Hanau, Germany, provides associate degrees for American Armed Services personnel stationed in Europe. Between 1980 and 1990, part-time faculty at CTCEC increased from 60% to 80%. In order to meet the training needs of this growing number of adjunct faculty, a Committee for Professional…

  16. Interinstitutional collaboration for nursing excellence: Part 2. Testing the model.

    PubMed

    Baker, C M; Boyd, N J; Stasiowski, S A; Simons, B J

    1989-03-01

    Two unrelated public institutions formed a partnership to foster excellence in professional nursing. The organizational structure was described in Part 1 (February 1989). This second article reports a 15-week pilot study conducted on seven hospital units to determine the degree to which the clinical nurse specialist can merge the multiple functions of professional nursing: practice, education, and research.

  17. 31 CFR Appendix A to Part 132 - Model Notice

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... THE TREASURY PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING Pt. 132, App. A Appendix A to Part... Internet Gambling Enforcement Act Notice Dear [Name of foreign counterparty]: On [date], U.S. government officials informed us that your institution processed payments through our facilities for Internet...

  18. 12 CFR Appendix A to Part 332 - Model Privacy Form

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ...) For our marketing purposes. This reason incorporates sharing information with service providers by an institution for its own marketing pursuant to § 332.13 of this part. An institution that shares for this reason may choose to provide an opt-out. (3) For joint marketing with other financial companies....

  19. 12 CFR Appendix A to Part 216 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ...) For our marketing purposes. This reason incorporates sharing information with service providers by an institution for its own marketing pursuant to § 216.13 of this part. An institution that shares for this reason may choose to provide an opt-out. (3) For joint marketing with other financial companies....

  20. 12 CFR Appendix to Part 1016 - Model Privacy Form

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... purposes specified in paragraphs C.2(d)(2) or C.2(d)(3) of these Instructions. (2) For our marketing... marketing pursuant to § 1016.13 of this part. An institution that shares for this reason may choose to provide an opt-out. (3) For joint marketing with other financial companies. This reason...

  1. 12 CFR Appendix A to Part 332 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ...) For our marketing purposes. This reason incorporates sharing information with service providers by an institution for its own marketing pursuant to § 332.13 of this part. An institution that shares for this reason may choose to provide an opt-out. (3) For joint marketing with other financial companies....

  2. Comparison between a μFE model and DEM for an assembly of spheres under triaxial compression

    NASA Astrophysics Data System (ADS)

    Nadimi, Sadegh; Shire, Tom; Fonseca, Joana

    2017-06-01

    This paper presents a simple case of a Face Centred Cubic (FCC) array of 2,000 spheres under triaxial compression to compare the results obtained using the Discrete Element Method (DEM) and a micro finite element modelFE). This μFE approach was developed so that the internal structure of the soil can be obtained using x-ray computed tomography and converted into a numerical fabric. The individual grains are represented as continuum deformable bodies and the inter-granular interaction based on the defined contact laws. In order to demonstrate the simple contact constitutive behaviour used in this μFE model, the response for two contacting elastic spheres is compared with theoretical equations. The strength at failure of the packing of 2,000 spheres is seen to yield similar values for DEM, μFE and the analytical solution. When comparing the evolving void ratio, a good agreement between the two numerical models was observed for very small strains but as the strain increases, the values start to diverge, which is believed to be related with the rigidity of the grains used in DEM.

  3. Modelling the electronic structure and magnetic properties of LiFeAs and FeSe using hybrid-exchange density functional theory

    NASA Astrophysics Data System (ADS)

    Wu, Wei

    2013-05-01

    The electronic structure and magnetic properties of LiFeAs and FeSe have been studied using hybrid-exchange density functional theory. The total energies for a unit cell in LiFeAs and FeSe with different spin states including non-magnetic and spin-2 are calculated. The spin-2 configuration has the lower energy for both LiFeAs and FeSe. The computed anti-ferromagnetic exchange interactions between spins on the nearest (next nearest) neighbouring Fe atoms in LiFeAs and FeSe are approximately 14 (17) meV and 6 (13) meV, respectively. The total energies of the checkerboard and stripe-type anti-ferromagnetic ordering for LiFeAs and FeSe are compared, yielding that for LiFeAs the checkerboard is lower whereas for FeSe the stripe-type is lower. However, owing to the fact that the exchange interaction of the next nearest neighbour is larger than that of the nearest one, which means that the collinear ordering might be the ground state. These results are in agreement with the previous theoretical calculations and experiments. Especially the calculations for LiFeAs indicate a co-existence of conducting d-bands at the Fermi surface and d-orbital magnetism far below the Fermi surface. The theoretical results presented here might be useful for the experimentalists working on the electronic structure and magnetism of iron-based superconductors.

  4. Hybrid Soft Soil Tire Model (HSSTM). Part 1: Tire Material and Structure Modeling

    DTIC Science & Technology

    2015-04-28

    efficiency [11-13]. The majority of the models in this field use the two-dimensional empirical formulation developed by Bekker and Wong [21-28]. In...Mechanical Engineers, Part D: Journal of Automobile Engineering, 2008. 222(11): p. 1939-1954. 21. Bekker , M.G., Introduction to Terrain-Vehicle System. 1969...Ann Arbor: The University of Michigan Press. 22. Bekker , M.G., Off the Road Locomotion. 1960, Ann Arbor, Michigan: University of Michigan Press

  5. Anisotropic and vector hysteresis model for magnetic materials application to a cubic textured NiFe sheet

    NASA Astrophysics Data System (ADS)

    Vernescu-Spornic, Cristina; Kedous-Lebouc, Afef; Spornic, Sorin Aurel; Ossart, Florence

    2000-01-01

    Nowadays, several research teams are involved in vector and anisotropic hysteresis modelling of soft magnetic materials. In this paper a new model is presented. It is based on the Preisach model, but uses a four-state vector operator. The model is applied to a cubic textured NiFe sheet and verified for unixial and rotating exciting field. At high induction level the behaviour of the material is well described. However, discrepancy with experiment is observed at low induction. This phenomena is currently under analysis in order to adapt the model for such working conditions.

  6. Modes of interconnected lattice trusses using continuum models, part 1

    NASA Technical Reports Server (NTRS)

    Balakrishnan, A. V.

    1991-01-01

    This represents a continuing systematic attempt to explore the use of continuum models--in contrast to the Finite Element Models currently universally in use--to develop feedback control laws for stability enhancement of structures, particularly large structures, for deployment in space. We shall show that for the control objective, continuum models do offer unique advantages. It must be admitted of course that developing continuum models for arbitrary structures is no easy task. In this paper we take advantage of the special nature of current Large Space Structures--typified by the NASA-LaRC Evolutionary Model which will be our main concern--which consists of interconnected orthogonal lattice trusses each with identical bays. Using an equivalent one-dimensional Timoshenko beam model, we develop an almost complete continuum model for the evolutionary structure. We do this in stages, beginning only with the main bus as flexible and then going on to make all the appendages also flexible-except for the antenna structure. Based on these models we proceed to develop formulas for mode frequencies and shapes. These are shown to be the roots of the determinant of a matrix of small dimension compared with mode calculations using Finite Element Models, even though the matrix involves transcendental functions. The formulas allow us to study asymptotic properties of the modes and how they evolve as we increase the number of bodies which are treated as flexible. The asymptotics, in fact, become simpler.

  7. The temperature dependence of the symmetry factor for a model Fe3+(aq)/Fe2+(aq) redox half reaction

    NASA Astrophysics Data System (ADS)

    Drechsel-Grau, Christof; Sprik, Michiel

    2015-09-01

    The symmetry factor for the activation of an elementary electrode reaction is, in principle, potential dependent and temperature dependent. The variation with temperature is usually rationalised by an Arrhenius-type separation in an enthalpic and entropic contribution. This empirical scheme is investigated for a model aqueous ferrous-ferric oxidation half reaction, using Marcus theory based molecular dynamics simulations. These calculations are extended with umbrella integration and classical transition path sampling methods to verify the validity of the Marcus theory for our model reaction. We show that, in the framework of the Marcus theory, the empirical Arrhenius-type analysis of the symmetry factor is justified provided the activation entropy is evaluated from the temperature dependence of the activation free energy with the potential kept constant. Under these conditions the temperature derivative of the symmetry factor is directly equal to the potential derivative of the activation entropy. Both quantities in turn are proportional to the equilibrium reaction entropy which is the expected behaviour for asymmetric electron transfer of which the half reaction studied here is an example. The numerical simulation results are in good agreement with these theoretical relations confirming that the Marcus theory can be used to analyse the temperature dependence of electron transfer rates.

  8. Quantum groups as generalized gauge symmetries in WZNW models. Part II. The quantized model

    NASA Astrophysics Data System (ADS)

    Hadjiivanov, L.; Furlan, P.

    2017-07-01

    This is the second part of a paper dealing with the "internal" (gauge) symmetry of the Wess-Zumino-Novikov-Witten (WZNW) model on a compact Lie group G. It contains a systematic exposition, for G = SU( n), of the canonical quantization based on the study of the classical model (performed in the first part) following the quantum group symmetric approach first advocated by L.D. Faddeev and collaborators. The internal symmetry of the quantized model is carried by the chiral WZNW zero modes satisfying quadratic exchange relations and an n-linear determinant condition. For generic values of the deformation parameter the Fock representation of the zero modes' algebra gives rise to a model space of U q ( sl( n)). The relevant root of unity case is studied in detail for n = 2 when a "restricted" (finite dimensional) quotient quantum group is shown to appear in a natural way. The module structure of the zero modes' Fock space provides a specific duality with the solutions of the Knizhnik-Zamolodchikov equation for the four point functions of primary fields suggesting the existence of an extended state space of logarithmic CFT type. Combining left and right zero modes (i.e., returning to the 2 D model), the rational CFT structure shows up in a setting reminiscent to covariant quantization of gauge theories in which the restricted quantum group plays the role of a generalized gauge symmetry.

  9. 16 CFR Appendix C to Part 698 - Model Forms for Affiliate Marketing Opt-Out Notices

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 16 Commercial Practices 1 2010-01-01 2010-01-01 false Model Forms for Affiliate Marketing Opt-Out Notices C Appendix C to Part 698 Commercial Practices FEDERAL TRADE COMMISSION THE FAIR CREDIT REPORTING ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. C Appendix C to Part 698—Model Forms for Affiliate...

  10. 16 CFR Appendix A to Part 698 - Model Prescreen Opt-Out Notices

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 16 Commercial Practices 1 2010-01-01 2010-01-01 false Model Prescreen Opt-Out Notices A Appendix A to Part 698 Commercial Practices FEDERAL TRADE COMMISSION THE FAIR CREDIT REPORTING ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. A Appendix A to Part 698—Model Prescreen Opt-Out Notices In order to...

  11. 16 CFR Appendix A to Part 698 - Model Prescreen Opt-Out Notices

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 16 Commercial Practices 1 2011-01-01 2011-01-01 false Model Prescreen Opt-Out Notices A Appendix A to Part 698 Commercial Practices FEDERAL TRADE COMMISSION THE FAIR CREDIT REPORTING ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. A Appendix A to Part 698—Model Prescreen Opt-Out Notices In order to...

  12. Implementing a Prereferral Intervention System: Part I. The Model.

    ERIC Educational Resources Information Center

    Graden, Janet L.; And Others

    1985-01-01

    The article addresses implementing a prereferral intervention model as the first step in special education services delivery system. The model includes four prereferral stages (request for consultation, consultation, observation, conference), and two referral stages (formal referral and program meeting). (Author/CL)

  13. Geometric model for softwood transverse thermal conductivity. Part I

    Treesearch

    Hong-mei Gu; Audrey Zink-Sharp

    2005-01-01

    Thermal conductivity is a very important parameter in determining heat transfer rate and is required for developing of drying models and in industrial operations such as adhesive cure rate. Geometric models for predicting softwood thermal conductivity in the radial and tangential directions were generated in this study based on obervation and measurements of wood...

  14. Magnetic cluster expansion model for random and ordered magnetic face-centered cubic Fe-Ni-Cr alloys

    SciTech Connect

    Lavrentiev, M. Yu. Nguyen-Manh, D.; Dudarev, S. L.; Wróbel, J. S.; Ganchenkova, M. G.

    2016-07-28

    A Magnetic Cluster Expansion model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed, using DFT data spanning binary and ternary alloy configurations. Using this Magnetic Cluster Expansion model Hamiltonian, we perform Monte Carlo simulations and explore magnetic structures of alloys over the entire range of compositions, considering both random and ordered alloy structures. In random alloys, the removal of magnetic collinearity constraint reduces the total magnetic moment but does not affect the predicted range of compositions where the alloys adopt low-temperature ferromagnetic configurations. During alloying of ordered fcc Fe-Ni compounds with Cr, chromium atoms tend to replace nickel rather than iron atoms. Replacement of Ni by Cr in ordered alloys with high iron content increases the Curie temperature of the alloys. This can be explained by strong antiferromagnetic Fe-Cr coupling, similar to that found in bcc Fe-Cr solutions, where the Curie temperature increase, predicted by simulations as a function of Cr concentration, is confirmed by experimental observations. In random alloys, both magnetization and the Curie temperature decrease abruptly with increasing chromium content, in agreement with experiment.

  15. Heterogeneous disease progression and treatment response in a C3HeB/FeJ mouse model of tuberculosis

    PubMed Central

    Lanoix, Jean-Philippe; Lenaerts, Anne J.; Nuermberger, Eric L.

    2015-01-01

    ABSTRACT Mice are the most commonly used species for non-clinical evaluations of drug efficacy against tuberculosis (TB). Unlike commonly used strains, C3HeB/FeJ mice develop caseous necrosis in the lung, which might alter the representation of drug efficacy in a way that is more like human TB. Because the development of such pathology requires time, we investigated the effect of infection incubation period on the activity of six drugs in C3HeB/FeJ and BALB/c mice. Mice were aerosol infected and held for 6, 10 or 14 weeks before receiving therapy with rifampin (RIF), rifapentine (RPT), pyrazinamide (PZA), linezolid (LZD), sutezolid (PNU) or metronidazole (MTZ) for 4-8 weeks. Outcomes included pathological assessments, pH measurements of liquefied caseum and assessment of colony-forming unit (CFU) counts from lung cultures. Remarkable heterogeneity in the timing and extent of disease progression was observed in C3HeB/FeJ mice, largely independent of incubation period. Likewise, drug efficacy in C3HeB/FeJ mice was not affected by incubation period. However, for PZA, LZD and PNU, dichotomous treatment effects correlating with the presence or absence of large caseous lesions were observed. In the case of PZA, its poor activity in the subset of C3HeB/FeJ mice with large caseous lesions might be explained by the pH of 7.36±0.09 measured in liquefied caseum. This study highlights the potential value of C3HeB/FeJ mice for non-clinical efficacy testing, especially for investigating the interaction of lesion pathology and drug effect. Careful use of this model could enhance the bridging of non-clinical results with clinical outcomes. PMID:26035868

  16. Heterogeneous disease progression and treatment response in a C3HeB/FeJ mouse model of tuberculosis.

    PubMed

    Lanoix, Jean-Philippe; Lenaerts, Anne J; Nuermberger, Eric L

    2015-06-01

    Mice are the most commonly used species for non-clinical evaluations of drug efficacy against tuberculosis (TB). Unlike commonly used strains, C3HeB/FeJ mice develop caseous necrosis in the lung, which might alter the representation of drug efficacy in a way that is more like human TB. Because the development of such pathology requires time, we investigated the effect of infection incubation period on the activity of six drugs in C3HeB/FeJ and BALB/c mice. Mice were aerosol infected and held for 6, 10 or 14 weeks before receiving therapy with rifampin (RIF), rifapentine (RPT), pyrazinamide (PZA), linezolid (LZD), sutezolid (PNU) or metronidazole (MTZ) for 4-8 weeks. Outcomes included pathological assessments, pH measurements of liquefied caseum and assessment of colony-forming unit (CFU) counts from lung cultures. Remarkable heterogeneity in the timing and extent of disease progression was observed in C3HeB/FeJ mice, largely independent of incubation period. Likewise, drug efficacy in C3HeB/FeJ mice was not affected by incubation period. However, for PZA, LZD and PNU, dichotomous treatment effects correlating with the presence or absence of large caseous lesions were observed. In the case of PZA, its poor activity in the subset of C3HeB/FeJ mice with large caseous lesions might be explained by the pH of 7.36±0.09 measured in liquefied caseum. This study highlights the potential value of C3HeB/FeJ mice for non-clinical efficacy testing, especially for investigating the interaction of lesion pathology and drug effect. Careful use of this model could enhance the bridging of non-clinical results with clinical outcomes.

  17. Activation of methane by FeO+: determining reaction pathways through temperature-dependent kinetics and statistical modeling.

    PubMed

    Ard, Shaun G; Melko, Joshua J; Ushakov, Vladimir G; Johnson, Ryan; Fournier, Joseph A; Shuman, Nicholas S; Guo, Hua; Troe, Jürgen; Viggiano, Albert A

    2014-03-20

    The temperature dependences of the rate constants and product branching ratios for the reactions of FeO(+) with CH4 and CD4 have been measured from 123 to 700 K. The 300 K rate constants are 9.5 × 10(-11) and 5.1 × 10(-11) cm(3) s(-1) for the CH4 and CD4 reactions, respectively. At low temperatures, the Fe(+) + CH3OH/CD3OD product channel dominates, while at higher temperatures, FeOH(+)/FeOD(+) + CH3/CD3 becomes the majority channel. The data were found to connect well with previous experiments at higher translational energies. The kinetics were simulated using a statistical adiabatic channel model (vibrations are adiabatic during approach of the reactants), which reproduced the experimental data of both reactions well over the extended temperature and energy ranges. Stationary point energies along the reaction pathway determined by ab initio calculations seemed to be only approximate and were allowed to vary in the statistical model. The model shows a crossing from the ground-state sextet surface to the excited quartet surface with large efficiency, indicating that both states are involved. The reaction bottleneck for the reaction is found to be the quartet barrier, for CH4 modeled as -22 kJ mol(-1) relative to the sextet reactants. Contrary to previous rationalizations, neither less favorable spin-crossing at increased energies nor the opening of additional reaction channels is needed to explain the temperature dependence of the product branching fractions. It is found that a proper treatment of state-specific rotations is crucial. The modeled energy for the FeOH(+) + CH3 channel (-1 kJ mol(-1)) agrees with the experimental thermochemical value, while the modeled energy of the Fe(+) + CH3OH channel (-10 kJ mol(-1)) corresponds to the quartet iron product, provided that spin-switching near the products is inefficient. Alternative possibilities for spin switching during the reaction are considered. The modeling provides unique insight into the reaction mechanisms

  18. Thermodynamic properties of Fe-S alloys from molecular dynamics modeling: Implications for the lunar fluid core

    NASA Astrophysics Data System (ADS)

    Kuskov, Oleg L.; Belashchenko, David K.

    2016-09-01

    Density and sound velocity of Fe-S liquids for the P-T parameters of the lunar core have not been constrained well. From the analysis of seismic wave travel time, Weber et al. (2011) proposed that the lunar core is composed of iron alloyed with ⩽6 wt% of light elements, such as S. A controversial issue in models of planetary core composition concerns whether Fe-S liquids under high pressure - temperature conditions provide sound velocity and density data, which match the seismic model. Here we report the results of molecular dynamics (MD) simulations of iron-sulfur alloys based on Embedded Atom Model (EAM). The results of calculations include caloric, thermal and elastic properties of Fe-S alloys at concentrations of sulfur 0-18 at.%, temperatures up to 2500 K and pressures up to 14 GPa. The effect of sulfur on the elastic properties of Fe-rich melts is most evident in the notably decreased density with added S content. In the MD simulation, the density and bulk modulus KT of liquid Fe-S decrease with increasing sulfur content, while the bulk modulus KS decreases as a whole but has some fluctuations with increasing sulfur content. The sound velocity increases with increasing pressure, but depends weakly on temperature and the concentration of sulfur. For a fluid Fe-S core of the Moon (∼5 GPa/2000 K) with 6-16 at.% S (3.5-10 wt%), the sound velocity and density may be estimated at the level of 4000 m s-1 and 6.25-7.0 g cm-3. Comparison of thermodynamic calculations with the results of interpretation of seismic observations shows good agreement of P-wave velocities in the liquid outer core, while the core density does not match the seismic models. At such concentrations of sulfur and a density by 20-35% higher than the model seismic density, a radius for the fluid outer core should be less than about 330 km found by Weber et al. because at the specified mass and moment of inertia values of the Moon an increase of the core density leads to a decrease of the core

  19. 57Fe Mössbauer spectroscopy used to develop understanding of a diamond preservation index model

    NASA Astrophysics Data System (ADS)

    Yambissa, M. T.; Forder, S. D.; Bingham, P. A.

    2016-12-01

    57Fe Mössbauer spectroscopy has provided precise and accurate iron redox ratios Fe2+/Fe3+ in ilmenite, FeTiO3, found within kimberlite samples from the Catoca and Camatxia kimberlite pipes from N.E. Angola. Ilmenite is one of the key indicator minerals for diamond survival and it is also one of the iron-bearing minerals with iron naturally occurring in one or both of the oxidation states Fe3+ and Fe2+. For this reason it is a good indicator for studying oxygen fugacities ( fO2) in mineral samples, which can then be related to iron redox ratios, Fe2+/Fe3+. In this paper we demonstrate that the oxidation state of the ilmenite mineral inclusion from sampled kimberlite rock is a key indicator of the oxidation state of the host kimberlite assemblage, which in turn determines the genesis of diamond, grade variation and diamond quality. Ilmenite samples from the two different diamondiferous kimberlite localities (Catoca and Camatxia) in the Lucapa graben, N.E. Angola, were studied using Mössbauer spectroscopy and X-Ray Diffractometry, in order to infer the oxidation state of their source regions in the mantle, oxygen partial pressure and diamond preservation conditions. The iron redox ratios, obtained using Mössbauer spectroscopy, show that the Catoca diamond kimberlite is more oxidised than kimberlite found in the Camatxia pipe, which is associated within the same geological tectonic structure. Here we demonstrate that57Fe Mössbauer spectroscopy can assist geologists and mining engineers to effectively evaluate and determine whether kimberlite deposits are economically feasible for diamond mining.

  20. Characterization of atomic-level structure in Fe-based amorphous and nanocrystalline alloy by experimental and modeling methods

    SciTech Connect

    Babilas, Rafał

    2015-09-15

    The atomic structure of Fe{sub 70}Nb{sub 10}B{sub 20} alloy in “as-cast” state and after annealing was investigated using high-energy X-ray diffraction (XRD), Mössbauer spectroscopy (MS) and high resolution transmission electron microscopy (HRTEM). The HRTEM observations allowed to indicate some medium-range order (MRO) regions about 2 nm in size and formation of some kinds of short-range order (SRO) structures represented by atomic clusters with diameter ca. 0.5 nm. The Reverse Monte Carlo (RMC) method basing on the results of XRD measurements was used in modeling the atomic structure of Fe-based alloy. The structural model was described by peak values of partial pair correlation functions and coordination numbers determined by Mössbauer spectroscopy investigations. The three-dimensional configuration box of atoms was obtained from the RMC simulation and the representative Fe-centered clusters were taken from the calculated structure. According to the Gonser et al. approach, the measured spectra of alloy studied were decomposed into 5 subspectra representing average Fe–Fe coordination numbers. Basing on the results of disaccommodation of magnetic permeability, which is sensitive to the short order of the random packing of atoms, it was stated that an occurrence of free volume is not detected after nanocrystallization process. - Highlights: • Atomic cluster model of amorphous structure was proposed for studied glassy alloy. • Short range order (ca. 0.5 nm) regions interpreted as clusters were identified by HREM. • Clusters correspond to coordination numbers (N = 4,6,8,9) calculated by using Gonser approach. • Medium-range order (ca. 2 nm) could be referred to few atomic clusters. • SRO regions are able to grow up as nuclei of crystalline bcc Fe and iron borides. • Crystalline particles have spherical morphology with an average diameter of 20 nm.

  1. Conceptual Modeling in the Time of the Revolution: Part II

    NASA Astrophysics Data System (ADS)

    Mylopoulos, John

    Conceptual Modeling was a marginal research topic at the very fringes of Computer Science in the 60s and 70s, when the discipline was dominated by topics focusing on programs, systems and hardware architectures. Over the years, however, the field has moved to centre stage and has come to claim a central role both in Computer Science research and practice in diverse areas, such as Software Engineering, Databases, Information Systems, the Semantic Web, Business Process Management, Service-Oriented Computing, Multi-Agent Systems, Knowledge Management, and more. The transformation was greatly aided by the adoption of standards in modeling languages (e.g., UML), and model-based methodologies (e.g., Model-Driven Architectures) by the Object Management Group (OMG) and other standards organizations. We briefly review the history of the field over the past 40 years, focusing on the evolution of key ideas. We then note some open challenges and report on-going research, covering topics such as the representation of variability in conceptual models, capturing model intentions, and models of laws.

  2. Anisotropic constitutive model and FE simulation of the sintering process of slip cast traditional porcelain

    NASA Astrophysics Data System (ADS)

    Sarbandi, B.; Besson, J.; Boussuge, M.; Ryckelynck, D.

    2010-06-01

    Slip cast ceramic components undergo both sintering shrinkage and creep deformation caused by gravity during the firing cycle. In addition sintering may be anisotropic due to the development of preferential directions during slip casting. Both phenomena induce complex deformations of parts which make the design of casting molds difficult. To help solving this problem, anisotropic constitutive equations are proposed to represent the behavior of the ceramic compacts during sintering. The model parameters are identified using tests allowing to characterize both sintering and creep. The model was implemented in a finite element software and used to simulate the deformation of a traditional ceramic object during sintering.

  3. Anisotropic constitutive model and FE simulation of the sintering process of slip cast traditional porcelain

    SciTech Connect

    Sarbandi, B.; Besson, J.; Boussuge, M.; Ryckelynck, D.

    2010-06-15

    Slip cast ceramic components undergo both sintering shrinkage and creep deformation caused by gravity during the firing cycle. In addition sintering may be anisotropic due to the development of preferential directions during slip casting. Both phenomena induce complex deformations of parts which make the design of casting molds difficult. To help solving this problem, anisotropic constitutive equations are proposed to represent the behavior of the ceramic compacts during sintering. The model parameters are identified using tests allowing to characterize both sintering and creep. The model was implemented in a finite element software and used to simulate the deformation of a traditional ceramic object during sintering.

  4. Hydrocarbon Effect on a Fe-zeolite Urea-SCR Catalyst: An Experimental and Modeling Study

    SciTech Connect

    Devarakonda, Maruthi N.; Tonkyn, Russell G.; Herling, Darrell R.

    2010-04-14

    Synergies between various catalytic converters such as SCR and DPF are vital to the success of an integrated aftertreatment system for simultaneous NOx and particulate matter control in diesel engines. Several issues such as hydrocarbon poisoning, thermal aging and other coupled aftertreatment dynamics need to be addressed to develop an effective emission control system. This paper reports an experimental and modeling study to understand the effect of hydrocarbons on a Fe-zeolite urea-SCR bench reactor. Several bench-reactor tests to understand the inhibition of NOx oxidation, to characterize hydrocarbon storage and to investigate the impact of hydrocarbons on SCR reactions were conducted. Toluene was chosen as a representative hydrocarbon in diesel exhaust and various tests using toluene reveal its inhibition of NO oxidation at low temperatures and its oxidation to CO and CO2 at high temperatures. Surface isotherm tests were conducted to characterize the adsorption-desorption equilibrium of toluene through Langmuir isotherms. Using the rate parameters, a toluene storage model was developed and validated in simulation. With toluene in the stream, controlled SCR tests were run on the reactor and performance metrics such as NOx conversion and NH3 slip were compared to a set of previously run tests with no toluene in the stream. Tests indicate a significant effect of toluene on NOx and NH3 conversion efficiencies even at temperatures greater than 300oC. A kinetic model to address the toluene inhibition during NO oxidation reaction was developed and is reported in the paper. This work is significant especially in an integrated DPF-SCR aftertreatment scenario where the SCR catalyst on the filter substrate is exposed to un-burnt diesel hydrocarbons during active regeneration of the particulate filter.

  5. Models and the dynamics of theory-building in physics. Part II-Case studies

    NASA Astrophysics Data System (ADS)

    Emch, Gérard G.

    In Part I, it was argued that models are best explained by considering the strategies from which they issue. A distinction was proposed between two classes of modeling that contribute to theory-building: H-modeling and L-modeling. Case studies are presented in this Part II to illustrate the characteristic features of these modeling strategies; examples are drawn from classical statistical mechanics and quantum physics.

  6. Fe-periclase reactivity at Earth's lower mantle conditions: Ab-initio geochemical modelling

    NASA Astrophysics Data System (ADS)

    Merli, Marcello; Bonadiman, Costanza; Diella, Valeria; Sciascia, Luciana; Pavese, Alessandro

    2017-10-01

    Intrinsic and extrinsic stability of the (Mg,Fe)O solid mixture in the Fe-Mg-Si-O system at high P, T conditions relevant to the Earth's mantle is investigated by the combination of quantum mechanical calculations (Hartree- 26 Fock/DFT hybrid scheme), cluster expansion techniques and statistical thermodynamics. Iron in the (Mg,Fe)O binary mixture is assumed to be either in the low spin (LS) or in the high spin (HS) state. Un-mixing at solid state is observed only for the LS condition in the 23-42 GPa pressure range, whereas HS does not give rise to un-mixing. LS (Mg,Fe)O un-mixings are shown to be able to incorporate iron by subsolidus reactions with a reservoir of a virtual bridgmanite composition, for a maximum total enrichment of ∼0.22 FeO. At very high P (up to 130/3150 GPa/K), a predominant (∼0.7 phase proportion), iron-rich Fe-periclase mixture (Mg0.50Fe0.50)O is formed, and it coexists, at constrained phase composition conditions, with two iron-poor assemblages [(Mg0.90Fe0.10)O and (Mg0.825Fe0.175)O]. These theoretical results agree with the compositional variability and frequency of occurrence observed in lower mantle Fe-periclase from diamond inclusions and from HP-HT synthesis products. The density difference among the Fe-periclase phases increases up to ∼10%, between 24 and 130 GPa. The calculated bulk Fe/Mg partitioning coefficient between the bridgmanite reservoir and Fe-periclase, Kd, is 0.64 at 24 GPa; it then drops to 0.19 at 80 GPa, and becomes quasi-invariant (0.18-0.16) in the lowermost portion of the Earth's mantle (∼80-130 GPa). These Kd-values represent an approximate estimate for the Fe/Mg-partitioning between actual bridgmanite and Fe-periclase. Consequently, our Kd-values agree with experimental measurements and theoretical determinations, hinting that iron preferentially dissolves in periclase with respect to all the other iron-bearing phases of the lower mantle. The continuous change up to 80 GPa (∼2000 km depth) of the products

  7. Ab initio and Atomic kinetic Monte Carlo modelling of segregation in concentrated FeCrNi alloys

    NASA Astrophysics Data System (ADS)

    Piochaud, J. B.; Becquart, C. S.; Domain, C.

    2014-06-01

    Internal structure of pressurised water reactors are made of austenitic materials. Under irradiation, the microstructure of these concentrated alloys evolves and solute segregation on grain boundaries or irradiation defects such as dislocation loops are observed to take place. In order to model and predict the microstructure evolution, a multiscale modelling approach needs to be developed, which starts at the atomic scale. Atomic Kinetic Monte Carlo (AKMC) modelling is the method we chose to provide an insight on defect mediated diffusion under irradiation. In that approach, we model the concentrated commercial steel as a FeCrNi alloy (γ-Fe70Cr20Ni10). As no reliable empirical potential exists at the moment to reproduce faithfully the phase diagram and the interactions of the elements and point defects, we have adjusted a pair interaction model on large amount of DFT calculations. The point defect properties in the Fe70Cr20Ni10, and more precisely, how their formation energy depends on the local environment will be presented and some AKMC results on thermal non equilibrium segregation and radiation induce segregation will be presented. The effect of Si on the segregation will also be discussed.

  8. Coarse graining approach to First principles modeling of radiation cascade in large Fe super-cells

    NASA Astrophysics Data System (ADS)

    Odbadrakh, Khorgolkhuu; Nicholson, Don; Rusanu, Aurelian; Wang, Yang; Stoller, Roger; Zhang, Xiaoguang; Stocks, George

    2012-02-01

    First principles techniques employed to understand systems at an atomistic level are not practical for large systems consisting of millions of atoms. We present an efficient coarse graining approach to bridge the first principles calculations of local electronic properties to classical Molecular Dynamics (MD) simulations of large structures. Local atomic magnetic moments in crystalline Fe are perturbed by radiation generated defects. The effects are most pronounced near the defect core and decay with distance. We develop a coarse grained technique based on the Locally Self-consistent Multiple Scattering (LSMS) method that exploits the near-sightedness of the electron Green function. The atomic positions were determined by MD with an embedded atom force field. The local moments in the neighborhood of the defect cores are calculated with first-principles based on full local structure information. Atoms in the rest of the system are modeled by representative atoms with approximated properties. This work was supported by the Center for Defect Physics, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences.

  9. Agent-based modeling and simulation Part 3 : desktop ABMS.

    SciTech Connect

    Macal, C. M.; North, M. J.; Decision and Information Sciences

    2007-01-01

    Agent-based modeling and simulation (ABMS) is a new approach to modeling systems comprised of autonomous, interacting agents. ABMS promises to have far-reaching effects on the way that businesses use computers to support decision-making and researchers use electronic laboratories to support their research. Some have gone so far as to contend that ABMS 'is a third way of doing science,' in addition to traditional deductive and inductive reasoning (Axelrod 1997b). Computational advances have made possible a growing number of agent-based models across a variety of application domains. Applications range from modeling agent behavior in the stock market, supply chains, and consumer markets, to predicting the spread of epidemics, the threat of bio-warfare, and the factors responsible for the fall of ancient civilizations. This tutorial describes the theoretical and practical foundations of ABMS, identifies toolkits and methods for developing agent models, and illustrates the development of a simple agent-based model of shopper behavior using spreadsheets.

  10. Reaction mechanism of WGS and PROX reactions catalyzed by Pt/oxide catalysts revealed by an FeO(111)/Pt(111) inverse model catalyst.

    PubMed

    Xu, Lingshun; Wu, Zongfang; Jin, Yuekang; Ma, Yunsheng; Huang, Weixin

    2013-08-07

    We have employed XPS and TDS to study the adsorption and surface reactions of H2O, CO and HCOOH on an FeO(111)/Pt(111) inverse model catalyst. The FeO(111)-Pt(111) interface of the FeO(111)/Pt(111) inverse model catalyst exposes coordination-unsaturated Fe(II) cations (Fe(II)CUS) and the Fe(II)CUS cations are capable of modifying the reactivity of neighbouring Pt sites. Water facilely dissociates on the Fe(II)CUS cations at the FeO(111)-Pt(111) interface to form hydroxyls that react to form both water and H2 upon heating. Hydroxyls on the Fe(II)CUS cations can react with CO(a) on the neighbouring Pt(111) sites to produce CO2 at low temperatures. Hydroxyls act as the co-catalyst in the CO oxidation by hydroxyls to CO2 (PROX reaction), while they act as one of the reactants in the CO oxidation by hydroxyls to CO2 and H2 (WGS reaction), and the recombinative reaction of hydroxyls to produce H2 is the rate-limiting step in the WGS reaction. A comparison of reaction behaviors between the interfacial CO(a) + OH reaction and the formate decomposition reaction suggest that formate is the likely surface intermediate of the CO(a) + OH reaction. These results provide some solid experimental evidence for the associative reaction mechanism of WGS and PROX reactions catalyzed by Pt/oxide catalysts.

  11. Random Predictor Models for Rigorous Uncertainty Quantification: Part 1

    NASA Technical Reports Server (NTRS)

    Crespo, Luis G.; Kenny, Sean P.; Giesy, Daniel P.

    2015-01-01

    This and a companion paper propose techniques for constructing parametric mathematical models describing key features of the distribution of an output variable given input-output data. By contrast to standard models, which yield a single output value at each value of the input, Random Predictors Models (RPMs) yield a random variable at each value of the input. Optimization-based strategies for calculating RPMs having a polynomial dependency on the input and a linear dependency on the parameters are proposed. These formulations yield RPMs having various levels of fidelity in which the mean and the variance of the model's parameters, thus of the predicted output, are prescribed. As such they encompass all RPMs conforming to these prescriptions. The RPMs are optimal in the sense that they yield the tightest predictions for which all (or, depending on the formulation, most) of the observations are less than a fixed number of standard deviations from the mean prediction. When the data satisfies mild stochastic assumptions, and the optimization problem(s) used to calculate the RPM is convex (or, when its solution coincides with the solution to an auxiliary convex problem), the model's reliability, which is the probability that a future observation would be within the predicted ranges, can be bounded tightly and rigorously.

  12. Random Predictor Models for Rigorous Uncertainty Quantification: Part 2

    NASA Technical Reports Server (NTRS)

    Crespo, Luis G.; Kenny, Sean P.; Giesy, Daniel P.

    2015-01-01

    This and a companion paper propose techniques for constructing parametric mathematical models describing key features of the distribution of an output variable given input-output data. By contrast to standard models, which yield a single output value at each value of the input, Random Predictors Models (RPMs) yield a random variable at each value of the input. Optimization-based strategies for calculating RPMs having a polynomial dependency on the input and a linear dependency on the parameters are proposed. These formulations yield RPMs having various levels of fidelity in which the mean, the variance, and the range of the model's parameter, thus of the output, are prescribed. As such they encompass all RPMs conforming to these prescriptions. The RPMs are optimal in the sense that they yield the tightest predictions for which all (or, depending on the formulation, most) of the observations are less than a fixed number of standard deviations from the mean prediction. When the data satisfies mild stochastic assumptions, and the optimization problem(s) used to calculate the RPM is convex (or, when its solution coincides with the solution to an auxiliary convex problem), the model's reliability, which is the probability that a future observation would be within the predicted ranges, is bounded rigorously.

  13. Simulation of a sprinter. Part I. Development of a model.

    PubMed

    Vaughan, C L

    1983-01-01

    The two horizontal forces acting on a sprinter are ground reaction driving him forward and air resistance impeding him. The driving force starts off at a maximum value but decreases with increase in velocity, whereas the resisting force varies as the square of velocity. Mathematical models of these two forces have been incorporated in Newton's Second Law to yield a second order nonlinear differential equation to describe the sprinter's motion. This equation may be numerically integrated, and validation of the model has shown there is good agreement between theory and experimental data. The model may be used to characterise a runner's performance (a so-called 'sprint profile'), to pinpoint his strengths and/or weaknesses, and to predict what his time might be for a particular distance if he were able to maintain maximum velocity.

  14. Vapor mediated droplet interactions - models and mechanisms (Part 2)

    NASA Astrophysics Data System (ADS)

    Benusiglio, Adrien; Cira, Nate; Prakash, Manu

    2014-11-01

    When deposited on clean glass a two-component binary mixture of propylene glycol and water is energetically inclined to spread, as both pure liquids do. Instead the mixture forms droplets stabilized by evaporation induced surface tension gradients, giving them unique properties such as negligible hysteresis. When two of these special droplets are deposited several radii apart they attract each other. The vapor from one droplet destabilizes the other, resulting in an attraction force which brings both droplets together. We present a flux-based model for droplet stabilization and a model which connects the vapor profile to net force. These simple models capture the static and dynamic experimental trends, and our fundamental understanding of these droplets and their interactions allowed us to build autonomous fluidic machines.

  15. The behavior of Fe3+/∑Fe during partial melting of spinel lherzolite

    NASA Astrophysics Data System (ADS)

    Gaetani, Glenn A.

    2016-07-01

    This study presents an internally consistent model for the behavior of Fe3+/∑Fe during partial melting of spinel lherzolite. The Fe3+/∑Fe ratio for olivine is calculated on the basis of point defect thermodynamics, and the oxidation states of iron in the other solid phases are calculated using Fe3+/Fe2+ distribution between olivine and orthopyroxene, clinopyroxene, or spinel. Conservation of mass is used to relate the Fe3+/Fe2+ ratio of partial melt to the concentrations of Fe3+ and Fe2+ in the initial and residual solids as a function of pressure, temperature, and oxygen fugacity. Results from isobaric batch melting calculations demonstrate that the Fe3+/∑Fe ratio of the partial melt decreases with increasing melt fraction. Conversely, the Fe3+/∑Fe ratio of the partial melt increases with increasing melt fraction during decompression batch melting. The relative oxygen fugacity of the upper mantle depends on both the oxidation state of iron and mantle potential temperature. Results from incremental decompression melting calculations in which 1% melt is produced for each 100 MPa of decompression and then removed from the residual solid indicate that relative oxygen fugacity calculated from the oxidation state of iron in basaltic glass does not represent a unique value for the oceanic upper mantle but, rather, reflects conditions in the lower portion of the melting regime. A 100 °C change in mantle potential temperature produces a change in relative oxygen fugacity of ∼0.8 log units, similar to the global range inferred from mid-ocean ridge basalt glasses. It is necessary, therefore, to compare relative oxygen fugacity calculated from basaltic glass with proxies for potential temperature before drawing conclusions on heterogeneity of the oxidation state of iron in the oceanic upper mantle. Results from model calculations also suggest that the sub-arc mantle is intrinsically more oxidizing than the oceanic mantle because it is cooler. The global correlation

  16. The Conceptualization and Development of a Staff Development Model for Community College Part-Time Faculty.

    ERIC Educational Resources Information Center

    Pedras, Melvin J.

    A study was conducted to provide data that could be used in the conceptualization and development of a staff development model for part-time faculty at Clark Community College (CCC). The study involved a review of the literature on part-time faculty development and a survey of administrators and full- and part-time faculty at CCC. Based on study…

  17. Predictive models of safety based on audit findings: Part 1: Model development and reliability.

    PubMed

    Hsiao, Yu-Lin; Drury, Colin; Wu, Changxu; Paquet, Victor

    2013-03-01

    This consecutive study was aimed at the quantitative validation of safety audit tools as predictors of safety performance, as we were unable to find prior studies that tested audit validity against safety outcomes. An aviation maintenance domain was chosen for this work as both audits and safety outcomes are currently prescribed and regulated. In Part 1, we developed a Human Factors/Ergonomics classification framework based on HFACS model (Shappell and Wiegmann, 2001a,b), for the human errors detected by audits, because merely counting audit findings did not predict future safety. The framework was tested for measurement reliability using four participants, two of whom classified errors on 1238 audit reports. Kappa values leveled out after about 200 audits at between 0.5 and 0.8 for different tiers of errors categories. This showed sufficient reliability to proceed with prediction validity testing in Part 2. Copyright © 2012 Elsevier Ltd and The Ergonomics Society. All rights reserved.

  18. Modeling an electro-photographic printer, part II: color systems

    NASA Astrophysics Data System (ADS)

    Kriss, Michael A.

    2007-01-01

    This paper will outline a simplified model for the development of toner dots on a reflective support in a color electro-photographic system. A model developed for a monochrome system will be adapted to a color imaging system where four pigments, each capable of scatting light, is used to form a digital halftone image. The combination of physical and optical dot gains, interlayer scattering, on-dot and off-dot digital halftones will be explored and the results demonstrated in terms color shifts due to layer order and dot gain due to halftone geometry.

  19. Modeling an electro-photographic printer, part I: monochrome systems

    NASA Astrophysics Data System (ADS)

    Kriss, Michael A.

    2007-01-01

    This paper will outline a simplified model for the development of toner dots on a reflective support. Using this model and the interaction of light between the reflective support and the dot's microstructure, the physical, optical and total dot-gain will be calculated, along with the resulting tone scales, for a variety of digital halftone patterns. The resulting tone reproduction curves and dot-gain will be compared with the classical literature on dot-gain and tone reproduction curves, more modern approaches and experimental data from the literature. A comparison to a well-defined experimental system will be shown.

  20. Nanostructure evolution under irradiation of Fe(C)MnNi model alloys for reactor pressure vessel steels

    NASA Astrophysics Data System (ADS)

    Chiapetto, M.; Becquart, C. S.; Domain, C.; Malerba, L.

    2015-06-01

    Radiation-induced embrittlement of bainitic steels is one of the most important lifetime limiting factors of existing nuclear light water reactor pressure vessels. The primary mechanism of embrittlement is the obstruction of dislocation motion produced by nanometric defect structures that develop in the bulk of the material due to irradiation. The development of models that describe, based on physical mechanisms, the nanostructural changes in these types of materials due to neutron irradiation are expected to help to better understand which features are mainly responsible for embrittlement. The chemical elements that are thought to influence most the response under irradiation of low-Cu RPV steels, especially at high fluence, are Ni and Mn, hence there is an interest in modelling the nanostructure evolution in irradiated FeMnNi alloys. As a first step in this direction, we developed sets of parameters for object kinetic Monte Carlo (OKMC) simulations that allow this to be done, under simplifying assumptions, using a "grey alloy" approach that extends the already existing OKMC model for neutron irradiated Fe-C binary alloys [1]. Our model proved to be able to describe the trend in the buildup of irradiation defect populations at the operational temperature of LWR (∼300 °C), in terms of both density and size distribution of the defect cluster populations, in FeMnNi model alloys as compared to Fe-C. In particular, the reduction of the mobility of point-defect clusters as a consequence of the presence of solutes proves to be key to explain the experimentally observed disappearance of detectable point-defect clusters with increasing solute content.

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

    SciTech Connect

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

    2014-05-19

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

  2. 10 CFR Appendix K to Part 50 - ECCS Evaluation Models

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... the correlation based on the Yamanouchi analysis (“Loss-of-Coolant Accident and Emergency Core Cooling... Phenomena 1. Break Characteristics and Flow. a. In analyses of hypothetical loss-of-coolant accidents, a... frictional losses in pipes and other components including the reactor core shall be calculated using models...

  3. 10 CFR Appendix K to Part 50 - ECCS Evaluation Models

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... Phenomena 1. Break Characteristics and Flow. a. In analyses of hypothetical loss-of-coolant accidents, a... frictional losses in pipes and other components including the reactor core shall be calculated using models... hypothetical accident. The modified Baroczy correlation (Baroczy, C. J., “A Systematic Correlation for Two...

  4. 10 CFR Appendix K to Part 50 - ECCS Evaluation Models

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Phenomena 1. Break Characteristics and Flow. a. In analyses of hypothetical loss-of-coolant accidents, a... frictional losses in pipes and other components including the reactor core shall be calculated using models... hypothetical accident. The modified Baroczy correlation (Baroczy, C. J., “A Systematic Correlation for Two...

  5. 10 CFR Appendix K to Part 50 - ECCS Evaluation Models

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... Phenomena 1. Break Characteristics and Flow. a. In analyses of hypothetical loss-of-coolant accidents, a... frictional losses in pipes and other components including the reactor core shall be calculated using models... hypothetical accident. The modified Baroczy correlation (Baroczy, C. J., “A Systematic Correlation for Two...

  6. 10 CFR Appendix K to Part 50 - ECCS Evaluation Models

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... Phenomena 1. Break Characteristics and Flow. a. In analyses of hypothetical loss-of-coolant accidents, a... frictional losses in pipes and other components including the reactor core shall be calculated using models... hypothetical accident. The modified Baroczy correlation (Baroczy, C. J., “A Systematic Correlation for Two...

  7. Automated biowaste sampling system urine subsystem operating model, part 1

    NASA Technical Reports Server (NTRS)

    Fogal, G. L.; Mangialardi, J. K.; Rosen, F.

    1973-01-01

    The urine subsystem automatically provides for the collection, volume sensing, and sampling of urine from six subjects during space flight. Verification of the subsystem design was a primary objective of the current effort which was accomplished thru the detail design, fabrication, and verification testing of an operating model of the subsystem.

  8. Piezoresistive Cantilever Performance—Part I: Analytical Model for Sensitivity

    PubMed Central

    Park, Sung-Jin; Doll, Joseph C.; Pruitt, Beth L.

    2010-01-01

    An accurate analytical model for the change in resistance of a piezoresistor is necessary for the design of silicon piezoresistive transducers. Ion implantation requires a high-temperature oxidation or annealing process to activate the dopant atoms, and this treatment results in a distorted dopant profile due to diffusion. Existing analytical models do not account for the concentration dependence of piezoresistance and are not accurate for nonuniform dopant profiles. We extend previous analytical work by introducing two nondimensional factors, namely, the efficiency and geometry factors. A practical benefit of this efficiency factor is that it separates the process parameters from the design parameters; thus, designers may address requirements for cantilever geometry and fabrication process independently. To facilitate the design process, we provide a lookup table for the efficiency factor over an extensive range of process conditions. The model was validated by comparing simulation results with the experimentally determined sensitivities of piezoresistive cantilevers. We performed 9200 TSUPREM4 simulations and fabricated 50 devices from six unique process flows; we systematically explored the design space relating process parameters and cantilever sensitivity. Our treatment focuses on piezoresistive cantilevers, but the analytical sensitivity model is extensible to other piezoresistive transducers such as membrane pressure sensors. PMID:20336183

  9. Demonstrations in Solute Transport Using Dyes: Part II. Modeling.

    ERIC Educational Resources Information Center

    Butters, Greg; Bandaranayake, Wije

    1993-01-01

    A solution of the convection-dispersion equation is used to describe the solute breakthrough curves generated in the demonstrations in the companion paper. Estimation of the best fit model parameters (solute velocity, dispersion, and retardation) is illustrated using the method of moments for an example data set. (Author/MDH)

  10. Chemoviscosity modeling for thermosetting resin systems, part 3

    NASA Technical Reports Server (NTRS)

    Hou, T. H.; Bai, J. M.

    1988-01-01

    A new analytical model for simulating chemoviscosity resin has been formulated. The model is developed by modifying the well established Williams-Landel-Ferry (WLF) theory in polymer rheology for thermoplastic materials. By introducing a relationship between the glass transition temperature (T sub g (t)) and the degree of cure alpha(t) of the resin system under cure, the WLF theory can be modified to account for the factor of reaction time. Temperature-dependent functions of the modified WLF theory parameters C sub 1 (T) and C sub 2 (T) were determined from the isothermal cure data. Theoretical predictions of the model for the resin under dynamic heating cure cycles were shown to compare favorably with the experimental data. This work represents a progress toward establishing a chemoviscosity model which is capable of not only describing viscosity profiles accurately under various cure cycles, but also correlating viscosity data to the changes of physical properties associated with the structural transformations of the thermosetting resin systems during cure.

  11. Model assessment of protective barrier designs: Part 2

    SciTech Connect

    Fayer, M.J.

    1987-11-01

    Protective barriers are being considered for use at the Hanford Site to enhance the isolation of radioactive wastes from water, plant, and animal intrusion. This study assesses the effectiveness of protective barriers for isolation of wastes from water. In this report, barrier designs are reviewed and several barrier modeling assumptions are tested. 20 refs., 16 figs., 6 tabs.

  12. Boussinesq modeling of HB06 tracer releases Part 1: Wave and current model-data comparisons

    NASA Astrophysics Data System (ADS)

    Feddersen, F.; Clark, D. B.; Guza, R. T.

    2010-12-01

    During the HB06 experiment (Fall 2006 at Huntington Beach), a cross-shore array of current meters and pressure sensors were deployed from the shoreline to 4-m depth to make Eulerian wave and current measurements. Five dye tracer releases were performed. In each, the mean tracer plume was advected alongshore and dispersed in the cross-shore in a manner consistent with a wall bounded plume [Clark et al. JGR, in press 2010]. The mechanisms of horizontal tracer dispersion are complex and include mixing by breaking waves and stirring by the horizontal eddy field that is driven by both shear-waves and finite-crest-length breaking due to directionally-spread waves. Thus acurate simulation of surfzone tracer evolution requires a model that resolves that resolves individual waves such as the time-dependent Boussinesq model funwaveC. Such models have not been extensively validated with field observations. Prior to simulating the time- and spatial-dependent evolution of a surfzone tracer field (Part 2), the model is first used to simulate the wave and current conditions during the 5 dye releases (Part 1). The observed bathymetery is used with a shoreline sponge layer (at typically 0.25 m depth) to absorb excess wave anergy. The modeled random and directionally spread wave field is forced approximately 350 m offshore in 7 m depth with O(1000) discrete frequencies. Standard values of the model coefficients for wave breaking and bottom friction are chosen. For the 5 tracer releases, the model is run for roughly 3 hours. With the inputs of the observed bathymetry and the offshore wave spectra, the Boussinesq model funwaveC reproduces well the 1. cross-shore structure of signficant wave height, wave angle, and directional spread and 2. the cross-shore evolution of the wave spectra in the sea-swell band from outside the surfzone through the surfzone The good Eulerian model-data agreement demonstrates that the funwaveC model may be useful in understanding and characterizing surfzone

  13. The Potsdam Parallel Ice Sheet Model (PISM-PIK) - Part 1: Model description

    NASA Astrophysics Data System (ADS)

    Winkelmann, R.; Martin, M. A.; Haseloff, M.; Albrecht, T.; Bueler, E.; Khroulev, C.; Levermann, A.

    2010-08-01

    We present the Potsdam Parallel Ice Sheet Model (PISM-PIK), developed at the Potsdam Institute for Climate Impact Research to be used for simulations of large-scale ice sheet-shelf systems. It is derived from the Parallel Ice Sheet Model (Bueler and Brown, 2009). Velocities are calculated by superposition of two shallow stress balance approximations within the entire ice covered region: the shallow ice approximation (SIA) is dominant in grounded regions and accounts for shear deformation parallel to the geoid. The plug-flow type shallow shelf approximation (SSA) dominates the velocity field in ice shelf regions and serves as a basal sliding velocity in grounded regions. Ice streams naturally emerge through this approach and can be identified diagnostically as regions with a significant contribution of membrane stresses to the local momentum balance. All lateral boundaries in PISM-PIK are free to evolve, including the grounding line and ice fronts. Ice shelf margins in particular are modeled using Neumann boundary conditions for the SSA equations, reflecting a hydrostatic stress imbalance along the vertical calving face. The ice front position is modeled using a subgrid scale representation of calving front motion (Albrecht et al., 2010) and a physically motivated dynamic calving law based on horizontal spreading rates. The model is validated within the Marine Ice Sheet Model Intercomparison Project (MISMIP) and is used for a dynamic equilibrium simulation of Antarctica under present-day conditions in the second part of this paper (Martin et al., 2010).

  14. Modelling phosphorus (P), sulfur (S) and iron (Fe) interactions for dynamic simulations of anaerobic digestion processes.

    PubMed

    Flores-Alsina, Xavier; Solon, Kimberly; Kazadi Mbamba, Christian; Tait, Stephan; Gernaey, Krist V; Jeppsson, Ulf; Batstone, Damien J

    2016-05-15

    This paper proposes a series of extensions to functionally upgrade the IWA Anaerobic Digestion Model No. 1 (ADM1) to allow for plant-wide phosphorus (P) simulation. The close interplay between the P, sulfur (S) and iron (Fe) cycles requires a substantial (and unavoidable) increase in model complexity due to the involved three-phase physico-chemical and biological transformations. The ADM1 version, implemented in the plant-wide context provided by the Benchmark Simulation Model No. 2 (BSM2), is used as the basic platform (A0). Three different model extensions (A1, A2, A3) are implemented, simulated and evaluated. The first extension (A1) considers P transformations by accounting for the kinetic decay of polyphosphates (XPP) and potential uptake of volatile fatty acids (VFA) to produce polyhydroxyalkanoates (XPHA) by phosphorus accumulating organisms (XPAO). Two variant extensions (A2,1/A2,2) describe biological production of sulfides (SIS) by means of sulfate reducing bacteria (XSRB) utilising hydrogen only (autolithotrophically) or hydrogen plus organic acids (heterorganotrophically) as electron sources, respectively. These two approaches also consider a potential hydrogen sulfide ( [Formula: see text] inhibition effect and stripping to the gas phase ( [Formula: see text] ). The third extension (A3) accounts for chemical iron (III) ( [Formula: see text] ) reduction to iron (II) ( [Formula: see text] ) using hydrogen ( [Formula: see text] ) and sulfides (SIS) as electron donors. A set of pre/post interfaces between the Activated Sludge Model No. 2d (ASM2d) and ADM1 are furthermore proposed in order to allow for plant-wide (model-based) analysis and study of the interactions between the water and sludge lines. Simulation (A1 - A3) results show that the ratio between soluble/particulate P compounds strongly depends on the pH and cationic load, which determines the capacity to form (or not) precipitation products. Implementations A1 and A2,1/A2,2 lead to a reduction in

  15. Cancer modelling in the NGS era - Part I: Emerging technology and initial modelling.

    PubMed

    Rovigatti, Ugo

    2015-11-01

    It is today indisputable that great progresses have been made in our molecular understanding of cancer cells, but an effective implementation of such knowledge into dramatic cancer-cures is still belated and yet desperately needed. This review gives a snapshot at where we stand today in this search for cancer understanding and definitive treatments, how far we have progressed and what are the major obstacles we will have to overcome both technologically and for disease modelling. In the first part, promising 3rd/4th Generation Sequencing Technologies will be summarized (particularly IonTorrent and OxfordNanopore technologies). Cancer modelling will be then reviewed from its origin in XIX Century Germany to today's NGS applications for cancer understanding and therapeutic interventions. Developments after Molecular Biology revolution (1953) are discussed as successions of three phases. The first, PH1, labelled "Clonal Outgrowth" (from 1960s to mid 1980s) was characterized by discoveries in cytogenetics (Nowell, Rowley) and viral oncology (Dulbecco, Bishop, Varmus), which demonstrated clonality. Treatments were consequently dominated by a "cytotoxic eradication" strategy with chemotherapeutic agents. In PH2, (from the mid 1980s to our days) the description of cancer as "Gene Networks" led to targeted-gene-therapies (TGTs). TGTs are the focus of Section 3: in view of their apparent failing (Ephemeral Therapies), alternative strategies will be discussed in review part II (particularly cancer immunotherapy, CIT). Additional Pitfalls impinge on the concepts of tumour heterogeneity (inter/intra; ITH). The described pitfalls set the basis for a new phase, PH3, which is called "NGS Era" and will be also discussed with ten emerging cancer models in the Review 2nd part. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  16. Carbon dioxide stripping in aquaculture -- part III: model verification

    USGS Publications Warehouse

    Colt, John; Watten, Barnaby; Pfeiffer, Tim

    2012-01-01

    Based on conventional mass transfer models developed for oxygen, the use of the non-linear ASCE method, 2-point method, and one parameter linear-regression method were evaluated for carbon dioxide stripping data. For values of KLaCO2 < approximately 1.5/h, the 2-point or ASCE method are a good fit to experimental data, but the fit breaks down at higher values of KLaCO2. How to correct KLaCO2 for gas phase enrichment remains to be determined. The one-parameter linear regression model was used to vary the C*CO2 over the test, but it did not result in a better fit to the experimental data when compared to the ASCE or fixed C*CO2 assumptions.

  17. The Microphysics of Antarctic Clouds - Part two Modelling.

    NASA Astrophysics Data System (ADS)

    Listowski, Constantino; Lachlan-Cope, Tom

    2016-04-01

    We compare different cloud microphysical schemes implemented in the Weather Research & Forecasting model (WRF, v3.5.1) to investigate their ability to simulate clouds over the Antarctic Peninsula. We also discuss first results obtained over the Weddell Sea. Comparisons are made to cloud in-situ measurements performed with the British Antarctic Survey's instrumented Twin Otter aircraft. We discuss the performance of the microphysical scheme currently used by the operational model Antarctic Mesoscale Prediction System (AMPS), which uses the Polar version of WRF, by contrasting its results with the ones of more sophisticated WRF schemes. We also evaluate the reliability of Ice Nuclei and Cloud Condensation Nuclei parameterizations used by the schemes, which are almost exclusively based on mid-latitudes measurements.

  18. Microstructural evolution in NF616 (P92) and Fe-9Cr-0.1C-model alloy under heavy ion irradiation

    NASA Astrophysics Data System (ADS)

    Topbasi, Cem; Kaoumi, Djamel; Motta, Arthur T.; Kirk, Mark A.

    2015-11-01

    In this comparative study, in situ investigations of the microstructure evolution in a Fe-9Cr ferritic-martensitic steel, NF616, and a Fe-9Cr-0.1C-model alloy with a similar ferritic-martensitic microstructure have been performed. NF616 and Fe-9Cr-0.1C-model alloy were irradiated to high doses (up to ∼10 dpa) with 1 MeV Kr ions between 50 and 673 K. Defect cluster density increased with dose and saturated in both alloys. The average size of defect clusters in NF616 was constant between 50 and 573 K, on the other hand average defect size increased with dose in Fe-9Cr-0.1C-model alloy around ∼1 dpa. At low temperatures (50-298 K), alignment of small defect clusters resulted in the formation of extensive defects in Fe-9Cr-0.1C-model alloy around ∼2-3 dpa, while similar large defects in NF616 started to form at a high temperature of 673 K around ∼5 dpa. Interaction of defect clusters with the lath boundaries were found to be much more noticeable in Fe-9Cr-0.1C-model alloy. Differences in the microstructural evolution of NF616 and Fe-9Cr-0.1C-model alloy are explained by means of the defect cluster trapping by solute atoms which depends on the solute atom concentrations in the alloys.

  19. Advanced geothermal hydraulics model -- Phase 1 final report, Part 2

    SciTech Connect

    W. Zheng; J. Fu; W. C. Maurer

    1999-07-01

    An advanced geothermal well hydraulics model (GEODRIL) is being developed to accurately calculate bottom-hole conditions in these hot wells. In Phase 1, real-time monitoring and other improvements were added to GEODRIL. In Phase 2, GEODRIL will be integrated into Marconi's Intelligent Drilling Monitor (IDM) that will use artificial intelligence to detect lost circulation, fluid influxes and other circulation problems in geothermal wells. This software platform has potential for significantly reducing geothermal drilling costs.

  20. Characterization of the Fe site in iron-sulfur cluster-free hydrogenase (Hmd) and of a model compound via nuclear resonance vibrational spectroscopy (NRVS).

    PubMed

    Guo, Yisong; Wang, Hongxin; Xiao, Yuming; Vogt, Sonja; Thauer, Rudolf K; Shima, Seigo; Volkers, Phillip I; Rauchfuss, Thomas B; Pelmenschikov, Vladimir; Case, David A; Alp, Ercan E; Sturhahn, Wolfgang; Yoda, Yoshitaka; Cramer, Stephen P

    2008-05-19

    We have used (57)Fe nuclear resonance vibrational spectroscopy (NRVS) to study the iron site in the iron-sulfur cluster-free hydrogenase Hmd from the methanogenic archaeon Methanothermobacter marburgensis. The spectra have been interpreted by comparison with a cis-(CO)2-ligated Fe model compound, Fe(S2C2H4)(CO)2(PMe3)2, as well as by normal mode simulations of plausible active site structures. For this model complex, normal mode analyses both from an optimized Urey-Bradley force field and from complementary density functional theory (DFT) calculations produced consistent results. For Hmd, previous IR spectroscopic studies found strong CO stretching modes at 1944 and 2011 cm(-1), interpreted as evidence for cis-Fe(CO)2 ligation. The NRVS data provide further insight into the dynamics of the Fe site, revealing Fe-CO stretch and Fe-CO bend modes at 494, 562, 590, and 648 cm(-1), consistent with the proposed cis-Fe(CO)2 ligation. The NRVS also reveals a band assigned to Fe-S stretching motion at approximately 311 cm(-1) and another reproducible feature at approximately 380 cm(-1). The (57)Fe partial vibrational densities of states (PVDOS) for Hmd can be reasonably well simulated by a normal mode analysis based on a Urey-Bradley force field for a five-coordinate cis-(CO)2-ligated Fe site with additional cysteine, water, and pyridone cofactor ligands. A "truncated" model without a water ligand can also be used to match the NRVS data. A final interpretation of the Hmd NRVS data, including DFT analysis, awaits a three-dimensional structure for the active site.

  1. 12 CFR Appendix H to Part 1026 - Closed-End Model Forms and Clauses

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 8 2013-01-01 2013-01-01 false Closed-End Model Forms and Clauses H Appendix H to Part 1026 Banks and Banking BUREAU OF CONSUMER FINANCIAL PROTECTION TRUTH IN LENDING (REGULATION Z) Pt. 1026, App. H Appendix H to Part 1026—Closed-End Model Forms and Clauses H-1Credit Sale Model Form (§ 1026.18) H-2Loan Model Form (§ 1026.18) ...

  2. 12 CFR Appendix H to Part 1026 - Closed-End Model Forms and Clauses

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 8 2012-01-01 2012-01-01 false Closed-End Model Forms and Clauses H Appendix H to Part 1026 Banks and Banking BUREAU OF CONSUMER FINANCIAL PROTECTION TRUTH IN LENDING (REGULATION Z) Pt. 1026, App. H Appendix H to Part 1026—Closed-End Model Forms and Clauses H-1Credit Sale Model Form (§ 1026.18) H-2Loan Model Form (§ 1026.18) ...

  3. 12 CFR Appendix H to Part 1026 - Closed-End Model Forms and Clauses

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 9 2014-01-01 2014-01-01 false Closed-End Model Forms and Clauses H Appendix H to Part 1026 Banks and Banking BUREAU OF CONSUMER FINANCIAL PROTECTION TRUTH IN LENDING (REGULATION Z) Pt. 1026, App. H Appendix H to Part 1026—Closed-End Model Forms and Clauses H-1Credit Sale Model Form (§ 1026.18) H-2Loan Model Form (§ 1026.18) ...

  4. Modeling the Demand for Spare Parts: Estimating the Variance-to-Mean Ratio and other Issues

    DTIC Science & Technology

    1985-05-01

    REPORT & PERIOD COVERED Modeling the Demand for Spare Parts: Interin stimatinq .the Variance-to-Mean Ratio and Other issues 6. PERFORMING ORG. REPORT...repair systems. Butaccurate evaluations of supply policies arenot possible without accurate models of thesupPly system, and models that understate the...variability in the supply system wilibias evaluations in favor of policies thatrely on accurate predictions of part failures. This Note examines the model

  5. Dynamically consistent parameterization of mesoscale eddies. Part I: Simple model

    NASA Astrophysics Data System (ADS)

    Berloff, Pavel

    2015-03-01

    This work aims at developing a framework for dynamically consistent parameterization of mesoscale eddy effects for use in non-eddy-resolving ocean circulation models. The proposed eddy parameterization framework is successfully tested on the classical, wind-driven double-gyre model, which is solved both with explicitly resolved vigorous eddy field and in the non-eddy-resolving configuration with the eddy parameterization replacing the eddy effects. The parameterization locally approximates transient eddy flux divergence by spatially localized and temporally periodic forcing, referred to as the plunger, and focuses on the linear-dynamics flow solution induced by it. The nonlinear self-interaction of this solution, referred to as the footprint, characterizes and quantifies the induced cumulative eddy forcing exerted on the large-scale flow. We find that spatial pattern and amplitude of the footprint strongly depend on the underlying large-scale and the corresponding relationships provide the basis for the eddy parameterization and its closure on the large-scale flow properties. Dependencies of the footprints on other important parameters of the problem are also systematically analyzed. The parameterization utilizes the local large-scale flow information, constructs and scales the corresponding footprints, and then sums them up over the gyres to produce the resulting eddy forcing field, which is interactively added to the model as an extra forcing. The parameterization framework is implemented in the simplest way, but it provides a systematic strategy for improving the implementation algorithm.

  6. A General Reversible Hereditary Constitutive Model. Part 1; Theoretical Developments

    NASA Technical Reports Server (NTRS)

    Saleeb, A. F.; Arnold, S. M.

    1997-01-01

    Using an internal-variable formalism as a starting point, we describe the viscoelastic extension of a previously-developed viscoplasticity formulation of the complete potential structure type. It is mainly motivated by experimental evidence for the presence of rate/time effects in the so-called quasilinear, reversible, material response range. Several possible generalizations are described, in the general format of hereditary-integral representations for non-equilibrium, stress-type, state variables, both for isotropic as well as anisotropic materials. In particular, thorough discussions are given on the important issues of thermodynamic admissibility requirements for such general descriptions, resulting in a set of explicit mathematical constraints on the associated kernel (relaxation and creep compliance) functions. In addition, a number of explicit, integrated forms are derived, under stress and strain control to facilitate the parametric and qualitative response characteristic studies reported here, as well as to help identify critical factors in the actual experimental characterizations from test data that will be reported in Part II.

  7. Activation of Methane by FeO+: Determining Reaction Pathways through Temperature-Dependent Kinetics and Statistical Modeling (Postprint)

    DTIC Science & Technology

    2014-02-25

    of the reactants, in better agreement with experimentally established thermochemistry . Instead, we calculate kB(T) and kC(T) from eq 13 while varying...while the derived energies from model II are in close agreement with the experimentally derived thermochemistry . We finally mention that J was limited to...Reactions of FeO+ with Hydrocarbons. J. Am. Chem. Soc. 1984, 106, 1252−1257. (25) Schroder, D. Gaseous Rust: Thermochemistry of Neutral and Ionic Iron

  8. 40 CFR Appendix W to Part 51 - Guideline on Air Quality Models

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 2 2011-07-01 2011-07-01 false Guideline on Air Quality Models W Appendix W to Part 51 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS REQUIREMENTS FOR PREPARATION, ADOPTION, AND SUBMITTAL OF IMPLEMENTATION PLANS Pt. 51, App. W Appendix W to Part 51—Guideline on Air Quality Models...

  9. 40 CFR Appendix W to Part 51 - Guideline on Air Quality Models

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 2 2010-07-01 2010-07-01 false Guideline on Air Quality Models W Appendix W to Part 51 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS REQUIREMENTS FOR PREPARATION, ADOPTION, AND SUBMITTAL OF IMPLEMENTATION PLANS Pt. 51, App. W Appendix W to Part 51—Guideline on Air Quality Models...

  10. A Model for the Staff Development of Community College Part-Time Faculty.

    ERIC Educational Resources Information Center

    Pedras, Melvin J.

    A staff development model for community college part-time faculty is presented as developed at Clark County Community College (CCCC). Introductory material discusses staff development in the community colleges, the paucity of materials on the development of part-time faculty, and the creation of the model staff development plan at Clark. Next, the…

  11. 31 CFR Appendix A to Part 212 - Model Notice to Account Holder

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 31 Money and Finance: Treasury 2 2014-07-01 2014-07-01 false Model Notice to Account Holder A Appendix A to Part 212 Money and Finance: Treasury Regulations Relating to Money and Finance (Continued... CONTAINING FEDERAL BENEFIT PAYMENTS Pt. 212, App. A Appendix A to Part 212—Model Notice to Account Holder...

  12. GSTARS computer models and their applications, part I: theoretical development

    USGS Publications Warehouse

    Yang, C.T.; Simoes, F.J.M.

    2008-01-01

    GSTARS is a series of computer models developed by the U.S. Bureau of Reclamation for alluvial river and reservoir sedimentation studies while the authors were employed by that agency. The first version of GSTARS was released in 1986 using Fortran IV for mainframe computers. GSTARS 2.0 was released in 1998 for personal computer application with most of the code in the original GSTARS revised, improved, and expanded using Fortran IV/77. GSTARS 2.1 is an improved and revised GSTARS 2.0 with graphical user interface. The unique features of all GSTARS models are the conjunctive use of the stream tube concept and of the minimum stream power theory. The application of minimum stream power theory allows the determination of optimum channel geometry with variable channel width and cross-sectional shape. The use of the stream tube concept enables the simulation of river hydraulics using one-dimensional numerical solutions to obtain a semi-two- dimensional presentation of the hydraulic conditions along and across an alluvial channel. According to the stream tube concept, no water or sediment particles can cross the walls of stream tubes, which is valid for many natural rivers. At and near sharp bends, however, sediment particles may cross the boundaries of stream tubes. GSTARS3, based on FORTRAN 90/95, addresses this phenomenon and further expands the capabilities of GSTARS 2.1 for cohesive and non-cohesive sediment transport in rivers and reservoirs. This paper presents the concepts, methods, and techniques used to develop the GSTARS series of computer models, especially GSTARS3. ?? 2008 International Research and Training Centre on Erosion and Sedimentation and the World Association for Sedimentation and Erosion Research.

  13. Beam Heating of Samples: Modeling and Verification. Part 2

    NASA Technical Reports Server (NTRS)

    Kazmierczak, Michael; Gopalakrishnan, Pradeep; Kumar, Raghav; Banerjee Rupak; Snell, Edward; Bellamy, Henry; Rosenbaum, Gerd; vanderWoerd, Mark

    2006-01-01

    Energy absorbed from the X-ray beam by the sample requires cooling by forced convection (i.e. cryostream) to minimize temperature increase and the damage caused to the sample by the X-ray heating. In this presentation we will first review the current theoretical models and recent studies in the literature, which predict the sample temperature rise for a given set of beam parameters. It should be noted that a common weakness of these previous studies is that none of them provide actual experimental confirmation. This situation is now remedied in our investigation where the problem of x-ray sample heating is taken up once more. We have theoretically investigated, and at the same time, in addition to the numerical computations, performed experiments to validate the predictions. We have modeled, analyzed and experimentally tested the temperature rise of a 1 mm diameter glass sphere (sample surrogate) exposed to an intense synchrotron X-ray beam, while it is being cooled in a uniform flow of nitrogen gas. The heat transfer, including external convection and internal heat conduction was theoretically modeled using CFD to predict the temperature variation in the sphere during cooling and while it was subjected to an undulator (ID sector 19) X-ray beam at the APS. The surface temperature of the sphere during the X-ray beam heating was measured using the infrared camera measurement technique described in a previous talk. The temperatures from the numerical predictions and experimental measurements are compared and discussed. Additional results are reported for the two different sphere sizes and for two different supporting pin orientations.

  14. Beam Heating of Samples: Modeling and Verification. Part 2

    NASA Technical Reports Server (NTRS)

    Kazmierczak, Michael; Gopalakrishnan, Pradeep; Kumar, Raghav; Banerjee Rupak; Snell, Edward; Bellamy, Henry; Rosenbaum, Gerd; vanderWoerd, Mark

    2006-01-01

    Energy absorbed from the X-ray beam by the sample requires cooling by forced convection (i.e. cryostream) to minimize temperature increase and the damage caused to the sample by the X-ray heating. In this presentation we will first review the current theoretical models and recent studies in the literature, which predict the sample temperature rise for a given set of beam parameters. It should be noted that a common weakness of these previous studies is that none of them provide actual experimental confirmation. This situation is now remedied in our investigation where the problem of x-ray sample heating is taken up once more. We have theoretically investigated, and at the same time, in addition to the numerical computations, performed experiments to validate the predictions. We have modeled, analyzed and experimentally tested the temperature rise of a 1 mm diameter glass sphere (sample surrogate) exposed to an intense synchrotron X-ray beam, while it is being cooled in a uniform flow of nitrogen gas. The heat transfer, including external convection and internal heat conduction was theoretically modeled using CFD to predict the temperature variation in the sphere during cooling and while it was subjected to an undulator (ID sector 19) X-ray beam at the APS. The surface temperature of the sphere during the X-ray beam heating was measured using the infrared camera measurement technique described in a previous talk. The temperatures from the numerical predictions and experimental measurements are compared and discussed. Additional results are reported for the two different sphere sizes and for two different supporting pin orientations.

  15. Dynamic mechanical response and a constitutive model of Fe-based high temperature alloy at high temperatures and strain rates.

    PubMed

    Su, Xiang; Wang, Gang; Li, Jianfeng; Rong, Yiming

    2016-01-01

    The effects of strain rate and temperature on the dynamic behavior of Fe-based high temperature alloy was studied. The strain rates were 0.001-12,000 s(-1), at temperatures ranging from room temperature to 800 °C. A phenomenological constitutive model (Power-Law constitutive model) was proposed considering adiabatic temperature rise and accurate material thermal physical properties. During which, the effects of the specific heat capacity on the adiabatic temperature rise was studied. The constitutive model was verified to be accurate by comparison between predicted and experimental results.

  16. Finite dose skin mass balance including the lateral part: comparison between experiment, pharmacokinetic modeling and diffusion models.

    PubMed

    Selzer, D; Hahn, T; Naegel, A; Heisig, M; Kostka, K H; Lehr, C M; Neumann, D; Schaefer, U F; Wittum, G

    2013-01-28

    This work investigates in vitro finite dose skin absorption of the model compounds flufenamic acid and caffeine experimentally and mathematically. The mass balance in different skin compartments (donor, stratum corneum (SC), deeper skin layers (DSL), lateral skin parts and acceptor) is analyzed as a function of time. For both substances high amounts were found in the lateral skin compartment after 6h of incubation, which emphasizes not to elide these parts in the modeling. Here, three different mathematical models were investigated and tested with the experimental data: a pharmacokinetic model (PK), a detailed microscopic two-dimensional diffusion model (MICRO) and a macroscopic homogenized diffusion model (MACRO). While the PK model was fitted to the experimental data, the MICRO and the MACRO models employed input parameters derived from infinite dose studies to predict the underlying diffusion process. All models could satisfyingly predict or describe the experimental data. The PK model and MACRO model also feature the lateral parts.

  17. Non-isothermal kinetic parameters and models of crystallization for amorphous Fe-Co-Nb-Cu-B alloys

    NASA Astrophysics Data System (ADS)

    Wang, Xin; Deng, Longjiang; Xie, Jianliang; Liang, Difei

    2013-02-01

    The non-isothermal differential scanning calorimetry (DSC) measurements are often used to study kinetics of amorphous alloys. However non-isothermal kinetic parameters and models of amorphous alloy crystallization process were unclear. In our research, amorphous (FexCo1-x)NbCuB (x=0.33, 0.5 and 0.75) alloys were produced in the form of ribbon by a single roller melt-spinning method. DSC curves at heating rate 5, 10, 15, 20 and 25 K/min were obtained. Kissinger, Ozawa and model-free methods obtain identical activation energies at each exothermic peak of all compositions. We conclude that first exothermic reaction is determined by the migration activation energy of Fe or Co atom; second reaction determined by the energy between parent and product boride phases; and the third reaction determined by the energy between parent α-FeCo phase and product bcc-Fe/fcc-Co phases. We hypothesized a non-isothermal kinetic modelf(α)=α(1, which fit our experiment results well. In this model, m depends on nucleus shape and growth dimension, and n are determined by lattice positions participated in new phase formation.

  18. Part I. Inviscid, swirling flows and vortex breakdown. Part II. A numerical investigation of the Lundgren turbulence model

    SciTech Connect

    Buntine, J.D.

    1994-12-31

    Part I. A study of the behaviour of an inviscid, swirling fluid is performed. This flow can be described by the Squire-Long equation if the constraints of time-independence and axisymmetry are invoked. The particular case of flow through a diverging pipe is selected and a study is conducted to determine over what range of parameters does a solution exist. The work is performed with a view to understanding how the phenomenon of vortex breakdown develops. Experiments and previous numerical studies have indicated that the flow is sensitive to boundary conditions particularly at the pipe inlet. A {open_quotes}quasi-cylindrical{close_quotes} amplification of the Squire-Long equation is compared with the more complete model and shown to be able to account for most of its behaviour. An advantage of this latter representation is the relatively undetailed description of the flow geometry it requires in order to calculate a solution. {open_quotes}Criticality{close_quotes} or the ability of small disturbances to propagate upstream is related to results of the quasi-cylindrical and axisymmetric flow models. This leads to an examination of claims made by researchers such as Benjamin and Hall concerning the interrelationship between {open_quotes}failure{close_quotes} of the quasi-cylindrical model and the occurrence of a {open_quotes}critical{close_quotes} flow state. Lundgren developed an analytical model for homogeneous turbulence based on a collection of contracting spiral vortices each embedded in an axisymmetric strain field. Using asymptotic approximations he was able to deduce the Kolmogorov k{sup {minus}5/3} behaviour for inertial scales in the turbulence energy spectrum. Pullin & Saffman have enlarged upon his work to make a number of predictions about the behaviour of turbulence described by the model. This work investigates the model numerically. The first part considers how the flow description compares with numerical simulations using the Navier-Stokes equations.

  19. Polarimetric Signatures of Sea Ice. Part 1; Theoretical Model

    NASA Technical Reports Server (NTRS)

    Nghiem, S. V.; Kwok, R.; Yueh, S. H.; Drinkwater, M. R.

    1995-01-01

    Physical, structural, and electromagnetic properties and interrelating processes in sea ice are used to develop a composite model for polarimetric backscattering signatures of sea ice. Physical properties of sea ice constituents such as ice, brine, air, and salt are presented in terms of their effects on electromagnetic wave interactions. Sea ice structure and geometry of scatterers are related to wave propagation, attenuation, and scattering. Temperature and salinity, which are determining factors for the thermodynamic phase distribution in sea ice, are consistently used to derive both effective permittivities and polarimetric scattering coefficients. Polarimetric signatures of sea ice depend on crystal sizes and brine volumes, which are affected by ice growth rates. Desalination by brine expulsion, drainage, or other mechanisms modifies wave penetration and scattering. Sea ice signatures are further complicated by surface conditions such as rough interfaces, hummocks, snow cover, brine skim, or slush layer. Based on the same set of geophysical parameters characterizing sea ice, a composite model is developed to calculate effective permittivities and backscattering covariance matrices at microwave frequencies for interpretation of sea ice polarimetric signatures.

  20. Removing lignin model pollutants with BiFeO3-g-C3N4 compound as an efficient visible-light-heterogeneous Fenton-like catalyst.

    PubMed

    An, Junjian; Zhang, Guangyan; Zheng, Rongfeng; Wang, Peng

    2016-10-01

    BiFeO3-g-C3N4 nanoscaled composite was prepared with a hydrothermal method and evaluated as a highly efficient photo-Fenton like catalyst under visible light irradiation. The BiFeO3-g-C3N4 composite exhibited much stronger adsorption ability to lignin model pollutant (guaiacol) than that of BiFeO3, which may be due to the higher specific surface area (BiFeO3-g-C3N4: 35.59m(2)/g>BiFeO3: 7.42m(2)/g) and the adsorption form of π-π stack between g-C3N4 and guaiacol. The composite exhibited excellent visible light-Fenton like catalysis activity, being influenced by the solution pH value and the proportions of BiFeO3 and g-C3N4 nanosheets. Under optimal conditions with visible light irradiation, the BiFeO3-g-C3N4 composite yielded fast degradation of guaiacol with an apparent rate constant of 0.0452min(-1), which were 5.21 and 6.80 folds of that achieved by using BiFeO3 and the mixture of BiFeO3 and g-C3N4 nanosheets, respectively. The significantly enhanced visible light-Fenton like catalytic properties of the BiFeO3-g-C3N4 composite in comparison with that of BiFeO3 was attributed to a large surface area, much increased adsorption capacity and the semiconductor coupling effect between BiFeO3 and g-C3N4 in the composite. Copyright © 2016. Published by Elsevier B.V.

  1. High Strain Rate Deformation Modeling of a Polymer Matrix Composite. Part 2; Composite Micromechanical Model

    NASA Technical Reports Server (NTRS)

    Goldberg, Robert K.; Stouffer, Donald C.

    1998-01-01

    Recently applications have exposed polymer matrix composite materials to very high strain rate loading conditions, requiring an ability to understand and predict the material behavior under these extreme conditions. In this second paper of a two part report, a three-dimensional composite micromechanical model is described which allows for the analysis of the rate dependent, nonlinear deformation response of a polymer matrix composite. Strain rate dependent inelastic constitutive equations utilized to model the deformation response of a polymer are implemented within the micromechanics method. The deformation response of two representative laminated carbon fiber reinforced composite materials with varying fiber orientation has been predicted using the described technique. The predicted results compare favorably to both experimental values and the response predicted by the Generalized Method of Cells, a well-established micromechanics analysis method.

  2. Anthropometric dependence of the response of a thorax FE model under high speed loading: validation and real world accident replication.

    PubMed

    Roth, Sébastien; Torres, Fabien; Feuerstein, Philippe; Thoral-Pierre, Karine

    2013-05-01

    Finite element analysis is frequently used in several fields such as automotive simulations or biomechanics. It helps researchers and engineers to understand the mechanical behaviour of complex structures. The development of computer science brought the possibility to develop realistic computational models which can behave like physical ones, avoiding the difficulties and costs of experimental tests. In the framework of biomechanics, lots of FE models have been developed in the last few decades, enabling the investigation of the behaviour of the human body submitted to heavy damage such as in road traffic accidents or in ballistic impact. In both cases, the thorax/abdomen/pelvis system is frequently injured. The understanding of the behaviour of this complex system is of extreme importance. In order to explore the dynamic response of this system to impact loading, a finite element model of the human thorax/abdomen/pelvis system has, therefore, been developed including the main organs: heart, lungs, kidneys, liver, spleen, the skeleton (with vertebrae, intervertebral discs, ribs), stomach, intestines, muscles, and skin. The FE model is based on a 3D reconstruction, which has been made from medical records of anonymous patients, who have had medical scans with no relation to the present study. Several scans have been analyzed, and specific attention has been paid to the anthropometry of the reconstructed model, which can be considered as a 50th percentile male model. The biometric parameters and laws have been implemented in the dynamic FE code (Radioss, Altair Hyperworks 11©) used for dynamic simulations. Then the 50th percentile model was validated against experimental data available in the literature, in terms of deflection, force, whose curve must be in experimental corridors. However, for other anthropometries (small male or large male models) question about the validation and results of numerical accident replications can be raised. Copyright © 2012 Elsevier

  3. Multiscale modeling of the influence of Fe content in a Al-Si-Cu alloy on the size distribution of intermetallic phases and micropores

    NASA Astrophysics Data System (ADS)

    Wang, Junsheng; Li, Mei; Allison, John; Lee, Peter D.

    2010-03-01

    A multiscale model was developed to simulate the formation of Fe-rich intermetallics and pores in quaternary Al-Si-Cu-Fe alloys. At the microscale, the multicomponent diffusion equations were solved for multiphase (liquid-solid-gas) materials via a finite difference framework to predict microstructure formation. A fast and robust decentered plate algorithm was developed to simulate the strong anisotropy of the solid/liquid interfacial energy for the Fe-rich intermetallic phase. The growth of porosity was controlled by local pressure drop due to solidification and interactions with surrounding solid phases, in addition to hydrogen diffusion. The microscale model was implemented as a subroutine in a commercial finite element package, producing a coupled multiscale model. This allows the influence of varying casting conditions on the Fe-rich intermetallics, the pores, and their interactions to be predicted. Synchrotron x-ray tomography experiments were performed to validate the model by comparing the three-dimensional morphology and size distribution of Fe-rich intermetallics as a function of Fe content. Large platelike Fe-rich β intermetallics were successfully simulated by the multiscale model and their influence on pore size distribution in shape castings was predicted as a function of casting conditions.

  4. Part I. Inviscid, Swirling Flows and Vortex Breakdown. Part II. a Numerical Investigation of the Lundgren Turbulence Model.

    NASA Astrophysics Data System (ADS)

    Buntine, James Douglas

    Part I. A study of the behaviour of an inviscid, swirling fluid is performed. This flow can be described by the Squire-Long equation if the constraints of time -independence and axisymmetry are invoked. The particular case of flow through a diverging pipe is selected and a study is conducted to determine over what range of parameters (both pipe inlet conditions and geometry) does a (unique) solution exist. The work is performed with a view to understanding how the phenomenon of vortex breakdown develops. Experiments and previous numerical studies have indicated that the flow is sensitive to boundary conditions particularly at the pipe inlet. A "quasi-cylindrical" simplification of the Squire-Long equation is compared with the more complete model and shown to be able to account for most of its behaviour. An advantage of this latter representation is the relatively undetailed description of the flow geometry it requires in order to calculate a solution. "Criticality" or the ability of small disturbances to propagate upstream is related to results of the quasi -cylindrical and axisymmetric flow models. This leads to an examination of claims made by researchers such as Benjamin and Hall concerning the interrelationship between "failure" of the quasi-cylindrical model and the occurrence of a "critical" flow state. Other criteria for predicting the onset of vortex breakdown are considered in the context of the model employed, particularly those of Brown & Lopez and Spall, Gatski & Grosch. Part II. Lundgren (1982) developed an analytical model for homogeneous turbulence based on a collection of contracting spiral vortices each embedded in an axisymmetric strain field. Using asymptotic approximations he was able to deduce the Kolmogorov k^{-5/3} behaviour for inertial scales in the turbulence energy spectrum. Pullin & Saffman have enlarged upon his work to make a number of predictions about the behaviour of turbulence described by the model. This work investigates the

  5. Fe Mg diffusion in olivine II: point defect chemistry, change of diffusion mechanisms and a model for calculation of diffusion coefficients in natural olivine

    NASA Astrophysics Data System (ADS)

    Dohmen, Ralf; Chakraborty, Sumit

    2007-08-01

    Analysis of existing data and models on point defects in pure (Fe,Mg)-olivine (Phys Chem Miner 10:27 37,1983; Phys Chem Miner 29:680 694, 2002) shows that it is necessary to consider thermodynamic non-ideality of mixing to adequately describe the concentration of point defects over the range of measurement. In spite of different sources of uncertainties, the concentrations of vacancies in octahedral sites in (Fe,Mg)-olivine are on the order of 10-4 per atomic formula unit at 1,000 1,200 °C according to both the studies. We provide the first explicit plots of vacancy concentrations in olivine as a function of temperature and oxygen fugacity according to the two models. It is found that in contrast to absolute concentrations at ˜1,100 °C and dependence on fO2, there is considerable uncertainty in our knowledge of temperature dependence of vacancy concentrations. This needs to be considered in discussing the transport properties such as diffusion coefficients. Moreover, these defect models in pure (Fe,Mg)-olivine need to be extended by considering aliovalent impurities such as Al, Cr to describe the behavior of natural olivine. We have developed such a formulation, and used it to analyze the considerable database of diffusion coefficients in olivine from Dohmen et al. (Phys Chem Miner this volume, 2007) (Part - I) and older data in the literature. The analysis documents unequivocally for the first time a change of diffusion mechanism in a silicate mineral—from the transition metal extrinsic (TaMED) to the purely extrinsic (PED) domain, at fO2 below 10-10 Pa, and consequently, temperatures below 900 °C. The change of diffusion mechanism manifests itself in a change in fO2 dependence of diffusivity and a slight change in activation energy of diffusion—the activation energy increases at lower temperatures. These are consistent with the predictions of Chakraborty (J Geophys Res 102(B6):12317 12331, 1997). Defect formation enthalpies in the TaMED regime (distinct

  6. Predictive models of safety based on audit findings: Part 2: Measurement of model validity.

    PubMed

    Hsiao, Yu-Lin; Drury, Colin; Wu, Changxu; Paquet, Victor

    2013-07-01

    Part 1 of this study sequence developed a human factors/ergonomics (HF/E) based classification system (termed HFACS-MA) for safety audit findings and proved its measurement reliability. In Part 2, we used the human error categories of HFACS-MA as predictors of future safety performance. Audit records and monthly safety incident reports from two airlines submitted to their regulatory authority were available for analysis, covering over 6.5 years. Two participants derived consensus results of HF/E errors from the audit reports using HFACS-MA. We adopted Neural Network and Poisson regression methods to establish nonlinear and linear prediction models respectively. These models were tested for the validity of prediction of the safety data, and only Neural Network method resulted in substantially significant predictive ability for each airline. Alternative predictions from counting of audit findings and from time sequence of safety data produced some significant results, but of much smaller magnitude than HFACS-MA. The use of HF/E analysis of audit findings provided proactive predictors of future safety performance in the aviation maintenance field.

  7. Fatigue of notched fiber composite laminates. Part 1: Analytical model

    NASA Technical Reports Server (NTRS)

    Mclaughlin, P. V., Jr.; Kulkarni, S. V.; Huang, S. N.; Rosen, B. W.

    1975-01-01

    A description is given of a semi-empirical, deterministic analysis for prediction and correlation of fatigue crack growth, residual strength, and fatigue lifetime for fiber composite laminates containing notches (holes). The failure model used for the analysis is based upon composite heterogeneous behavior and experimentally observed failure modes under both static and fatigue loading. The analysis is consistent with the wearout philosophy. Axial cracking and transverse cracking failure modes are treated together in the analysis. Cracking off-axis is handled by making a modification to the axial cracking analysis. The analysis predicts notched laminate failure from unidirectional material fatique properties using constant strain laminate analysis techniques. For multidirectional laminates, it is necessary to know lamina fatique behavior under axial normal stress, transverse normal stress and axial shear stress. Examples of the analysis method are given.

  8. MEMO2 - MEthane goes MObile - MEasurements and Modelling - Part 2

    NASA Astrophysics Data System (ADS)

    Röckmann, Thomas; Walter, Sylvia

    2017-04-01

    As mitigation of climate change is a key scientific and societal challenge, the 2015 United Nations Climate Change Conference in Paris (COP21) agreed to limit global warming "well below" 2˚ C and, if possible, below 1.5˚ C. Reaching this target requires massive reductions of greenhouse gas emissions, and achieving significant reduction of greenhouse gas emissions is a logical headline targets of the EU climate action and of the H2020 strategy. CH4 emissions are a major contributor to Europe's global warming impact and emissions are not well quantified yet. There are significant discrepancies between official inventories of emissions and estimates derived from direct atmospheric measurement. Effective emission reduction can only be achieved if sources are properly quantified, and mitigation efforts are verified. New advanced combinations of measurement and modelling are needed to archive such quantification. MEMO2 will contribute to the targets of the EU with a focus on methane (CH4). The project will bridge the gap between large-scale scientific estimates from in situ monitoring programs and the 'bottom-up' estimates of emissions from local sources that are used in the national reporting by I) developing new and advanced mobile methane (CH4) measurements tools and networks, II) isotopic source identification, and III) modelling at different scales. Within the project qualified scientists will be educated in the use and implementation of interdisciplinary knowledge and techniques that are essential to meet and verify emission reduction goals. MEMO2 will facilitate intensive collaboration between the largely academic greenhouse gas monitoring community and non-academic partners who are responsible for evaluating and reporting greenhouse gas emissions to policy makers. MEMO2 is a European Training Network with more than 20 collaborators from 7 countries. It is a 4-years project and we will present the project and its objectives to the scientific community to foster

  9. The Development of a Model State Data Analysis Plan (SDAP). (Phase I.) Part II: The Model I SDAP.

    ERIC Educational Resources Information Center

    Scientific Educational Systems, Inc., Silver Spring, MD.

    This document is the second part of a 3-part report on the development of a generic State Educational Agency Data Analysis Plan (SDAP). It contains the SDAP-model I, the major product of the study. The model consists of a set of analysis statements directed at defining answers to a series of questions pertinent to the management of SEA programs.…

  10. 12 CFR Appendix C to Part 229 - Model Availability Policy Disclosures, Clauses, and Notices; Model Substitute Check Policy...

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 3 2013-01-01 2013-01-01 false Model Availability Policy Disclosures, Clauses, and Notices; Model Substitute Check Policy Disclosure and Notices C Appendix C to Part 229 Banks and...) AVAILABILITY OF FUNDS AND COLLECTION OF CHECKS (REGULATION CC) Pt. 229, App. C Appendix C to Part...

  11. 12 CFR Appendix C to Part 229 - Model Availability Policy Disclosures, Clauses, and Notices; Model Substitute Check Policy...

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 3 2011-01-01 2011-01-01 false Model Availability Policy Disclosures, Clauses, and Notices; Model Substitute Check Policy Disclosure and Notices C Appendix C to Part 229 Banks and... OF FUNDS AND COLLECTION OF CHECKS (REGULATION CC) Pt. 229, App. C Appendix C to Part...

  12. Simplified electrochemical multi-particle model for LiFePO4 cathodes in lithium-ion batteries

    NASA Astrophysics Data System (ADS)

    Mastali Majdabadi, Mehrdad; Farhad, Siamak; Farkhondeh, Mohammad; Fraser, Roydon A.; Fowler, Michael

    2015-02-01

    A simplified physics-based model is developed to predict the performance of an LiFePO4 cathode at various operating and design conditions. Newman's full-order porous-electrode model is simplified using polynomial approximations for electrolyte variables at the electrode-level while a multi-particle model featuring variable solid-state diffusivity is employed at the particle level. The computational time of this reduced-order model is decreased by almost one order of magnitude compared to the full-order model without sacrificing the accuracy of the results. The model is general and can be used to expedite the simulation of any composite electrode with active-material particles of non-uniform properties (e.g., size, contact resistance, material chemistry etc.). In a broader perspective, this model is of practical value for electric vehicle power train simulations and battery management systems.

  13. Application of UV-irradiated Fe(III)-nitrilotriacetic acid (UV-Fe(III)NTA) and UV-NTA-Fenton systems to degrade model and natural occurring naphthenic acids.

    PubMed

    Zhang, Ying; Chelme-Ayala, Pamela; Klamerth, Nikolaus; Gamal El-Din, Mohamed

    2017-07-01

    Naphthenic acids (NAs) are a highly complex mixture of organic compounds naturally present in bitumen and identified as the primary toxic constituent of oil sands process-affected water (OSPW). This work investigated the degradation of cyclohexanoic acid (CHA), a model NA compound, and natural occurring NAs during the UV photolysis of Fe(III)-nitrilotriacetic acid (UV-Fe(III)NTA) and UV-NTA-Fenton processes. The results indicated that in the UV-Fe(III)NTA process at pH 8, the CHA removal increased with increasing NTA dose (0.18, 0.36 and 0.72 mM), while it was independent of the Fe(III) dose (0.09, 0.18 and 0.36 mM). Moreover, the three Fe concentrations had no influence on the photolysis of the Fe(III)NTA complex. The main responsible species for the CHA degradation was hydroxyl radical (OH), and the role of dissolved O2 in the OH generation was found to be negligible. Real OSPW was treated with the UV-Fe(III)NTA and UV-NTA-Fenton advanced oxidation processes (AOPs). The removals of classical NAs (O2-NAs), oxidized NAs with one additional oxygen atom (O3-NAs) and with two additional oxygen atoms (O4-NAs) were 44.5%, 21.3%, and 25.2% in the UV-Fe(III)NTA process, respectively, and 98.4%, 86.0%, and 81.0% in the UV-NTA-Fenton process, respectively. There was no influence of O2 on the NA removal in these two processes. The results also confirmed the high reactivity of the O2-NA species with more carbons and increasing number of rings or double bond equivalents. This work opens a new window for the possible treatment of OSPW at natural pH using these AOPs. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. 16 CFR Appendix C to Part 698 - Model Forms for Affiliate Marketing Opt-Out Notices

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... of opt-outs by joint consumers to comply with § 680.23(a)(2) of part 680. C-1 Model Form for Initial Opt-out notice (Single-Affiliate Notice) C-2 Model Form for Initial Opt-out notice (Joint Notice) C-3 Model Form for Renewal Notice (Single-Affiliate Notice) C-4 Model Form for Renewal Notice (Joint...

  15. 16 CFR Appendix C to Part 698 - Model Forms for Affiliate Marketing Opt-Out Notices

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... of opt-outs by joint consumers to comply with § 680.23(a)(2) of part 680. C-1 Model Form for Initial Opt-out notice (Single-Affiliate Notice) C-2 Model Form for Initial Opt-out notice (Joint Notice) C-3 Model Form for Renewal Notice (Single-Affiliate Notice) C-4 Model Form for Renewal Notice (Joint...

  16. 16 CFR Appendix C to Part 698 - Model Forms for Affiliate Marketing Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... of opt-outs by joint consumers to comply with § 680.23(a)(2) of part 680. C-1 Model Form for Initial Opt-out notice (Single-Affiliate Notice) C-2 Model Form for Initial Opt-out notice (Joint Notice) C-3 Model Form for Renewal Notice (Single-Affiliate Notice) C-4 Model Form for Renewal Notice (Joint...

  17. 12 CFR Appendix C to Part 222 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... of opt-outs by joint consumers to comply with § 222.23(a)(2) of this part. C-1 Model Form for Initial Opt-out Notice (Single-Affiliate Notice) C-2 Model Form for Initial Opt-out Notice (Joint Notice) C-3 Model Form for Renewal Notice (Single-Affiliate Notice) C-4 Model Form for Renewal Notice (Joint...

  18. 16 CFR Appendix C to Part 698 - Model Forms for Affiliate Marketing Opt-Out Notices

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... of opt-outs by joint consumers to comply with § 680.23(a)(2) of part 680. C-1 Model Form for Initial Opt-out notice (Single-Affiliate Notice) C-2 Model Form for Initial Opt-out notice (Joint Notice) C-3 Model Form for Renewal Notice (Single-Affiliate Notice) C-4 Model Form for Renewal Notice (Joint...

  19. A binuclear Fe(III)Dy(III) single molecule magnet. Quantum effects and models.

    PubMed

    Ferbinteanu, Marilena; Kajiwara, Takashi; Choi, Kwang-Yong; Nojiri, Hiroyuki; Nakamoto, Akio; Kojima, Norimichi; Cimpoesu, Fanica; Fujimura, Yuichi; Takaishi, Shinya; Yamashita, Masahiro

    2006-07-19

    The binuclear [FeIII(bpca)(mu-bpca)Dy(NO3)4], having Single Molecule Magnet (SMM) properties, belonging to a series of isostructural FeIIILnIII complexes (Ln = Eu, Gd, Tb, Dy, Ho) and closely related FeIILnIII chain structures, was characterized in concise experimental and theoretical respects. The low temperature magnetization data showed hysteresis and tunneling. The anomalous temperature dependence of Mössbauer spectra is related to the onset of magnetic order, consistent with the magnetization relaxation time scale resulting from AC susceptibility measurements. The advanced ab initio calculations (CASSCF and spin-orbit) revealed the interplay of ligand field, spin-orbit, and exchange effects and probed the effective Ising nature of the lowest states, involved in the SMM and tunneling effects.

  20. Estimation of uncertainties in geological 3D raster layer models as integral part of modelling procedures

    NASA Astrophysics Data System (ADS)

    Maljers, Denise; den Dulk, Maryke; ten Veen, Johan; Hummelman, Jan; Gunnink, Jan; van Gessel, Serge

    2016-04-01

    applied for DGM Deep proves to be an effective way to (graphically) represent the reliability of the DGM Deep model, although the relative contribution of the various error sources needs further attention. For the DGM Shallow model a cross-validation procedure in a moving window environment has been used to calculate mean deviations and standard errors on a sub-regional scale. Subsequently, these cross validation standard errors have been rescaled to account for local data configuration and clustering. This resulted in standard deviations expressing both regional and local uncertainties. Both workflows are state-of-the-art, form an integral part of the geological modelling and result in reproducible uncertainty values. They can be considered a good starting point for incorporating other errors that contribute to uncertainties of geological 3D raster layer models. For example, the mis-positioning of data used or the error underlying mis-ties at well locations. An additional, perhaps more easy-to-read, parameter that can be calculated to visualize these uncertainties would be the information entropy, as proposed by Wellmann & Regenauer-Lieb (2012). Where a value of 0 means there is no uncertainty, and a value of 1 means there is a high uncertainty. At the moment depth uncertainty information is disseminated through our webportals (www.dinoloket.nl and www.nlog.nl) in an on-line map viewer and as downloadable GIS products.

  1. Unified Model of the rf Plasma Sheath, Part II

    NASA Astrophysics Data System (ADS)

    Riley, Merle

    1996-10-01

    By developing an approximation to the first integral of the Poisson equation, one can obtain solutions for the current-voltage characteristics of an rf plasma sheath that are valid over the whole range of inertial response of the ions to an imposed rf voltage or current. (M.E.Riley, 1995 GEC, abstract QA5, published in Bull. Am. Phys. Soc., 40, 1587 (1995).) The theory has been shown to adequately reproduce current-voltage characteristics of two extreme cases (M.A. Lieberman, IEEE Trans. Plasma Sci. 16, 638 (1988). A. Metze, D.W. Ernie, and H.J.Oskam, J.Appl.Phys., 60, 3081 (1986).) of ion response. In this work I show the effect of different conventions for connecting the sheath model to the bulk plasma. Modifications of the Mach number and a finite electric field at the Bohm point are natural choices. The differences are examined for a sheath in a high density Ar plasma and are found to be insignificant. A theoretical argument favors the electric field modification. *Work performed at Sandia National Labs and supported by US DoE under contract DE-AC04-94AL85000.

  2. Key hydride vibrational modes in [NiFe] hydrogenase model compounds studied by resonance Raman spectroscopy and density functional calculations.

    PubMed

    Shafaat, Hannah S; Weber, Katharina; Petrenko, Taras; Neese, Frank; Lubitz, Wolfgang

    2012-11-05

    Hydrogenase proteins catalyze the reversible conversion of molecular hydrogen to protons and electrons. While many enzymatic states of the [NiFe] hydrogenase have been studied extensively, there are multiple catalytically relevant EPR-silent states that remain poorly characterized. Analysis of model compounds using new spectroscopic techniques can provide a framework for the study of these elusive states within the protein. We obtained optical absorption and resonance Raman (RR) spectra of (dppe)Ni(μ-pdt)Fe(CO)(3) and [(dppe)Ni(μ-pdt)(μ-H)Fe(CO)(3)][BF(4)], which are structural and functional model compounds for the EPR-silent Ni-SI and Ni-R states of the [NiFe] hydrogenase active site. The studies presented here use RR spectroscopy to probe vibrational modes of the active site, including metal-hydride stretching vibrations along with bridging ligand-metal and Fe-CO bending vibrations, with isotopic substitution used to identify key metal-hydride modes. The metal-hydride vibrations are essentially uncoupled and represent isolated, localized stretching modes; the iron-hydride vibration occurs at 1530 cm(-1), while the nickel-hydride vibration is observed at 945 cm(-1). The significant discrepancy between the metal-hydride vibrational frequencies reflects the slight asymmetry in the metal-hydride bond lengths. Additionally, time-dependent density functional theory (TD-DFT) calculations were carried out to obtain theoretical RR spectra of these compounds. On the basis of the detailed comparison of theory and experiment, the dominant electronic transitions and significant normal modes probed in the RR experiments were assigned; the primary transitions in the visible wavelengths represent metal-to-metal and metal-to-ligand charge transfer bands. Inherent properties of metal-hydride vibrational modes in resonance Raman spectra and DFT calculations are discussed together with the prospects of observing such vibrational modes in metal-hydride-containing proteins. Such a

  3. Numerical Modeling of Hailstorms and Hailstone Growth. Part I: Preliminary Model Verification and Sensitivity Tests.

    NASA Astrophysics Data System (ADS)

    Farley, R. D.; Orville, H. D.

    1986-12-01

    This paper is the first in a three part series describing numerical simulations of hailstorms and hailstone growth using a two-dimensional, time-dependent cloud model. In this model. cloud water, cloud ice and rain are treated via standard parameterization technique The precipitating ice field is discretized into 20 logarith-mically spaced size categories which evolve in, and interact with the time-dependent dynamic framework. Ice particles are generated by the freezing of raindrops and via a parameterization of the Bergeron process. Growth of these ice particles is based on wet and dry growth concepts applied to the continuous accretion process.The model has been used to simulate a severe supercellular hailstorm from the National Hail Research Experiment These simulations include cases assuming various microphysical configurations of the model along with simplified cloud seeding experiments The simulations indicate many areas of agreement between the model results and observation chief among them being the characteristic sloping updraft and moving gust front, the rounded dome cloud top, the radar overhang, and the intense precipitation cascade. The major observed features which were not properly simulated were the persistent bounded weak echo region and the high concentrations of giant hail and associated high radar reflectivity values. The model results have also been compared to and are consistent with aircraft measurements of the thermodynamic structure of the subcloud region, and the basic internal structure of hailstorms.The model simulations and the storm were prodigious producers of surface rain and hail. The model was unable to simulate the vast amounts of large hail observed for this case, mainly due to depiction of the cloud water caused by embryo generation mechanisms being too efficient, although the two-dimensionality of the model may also limit hail production. Recirculation of hall embryos from the forward overhang back down into the leading edge of

  4. Regression Model for Light Weight and Crashworthiness Enhancement Design of Automotive Parts in Frontal CAR Crash

    NASA Astrophysics Data System (ADS)

    Bae, Gihyun; Huh, Hoon; Park, Sungho

    This paper deals with a regression model for light weight and crashworthiness enhancement design of automotive parts in frontal car crash. The ULSAB-AVC model is employed for the crash analysis and effective parts are selected based on the amount of energy absorption during the crash behavior. Finite element analyses are carried out for designated design cases in order to investigate the crashworthiness and weight according to the material and thickness of main energy absorption parts. Based on simulations results, a regression analysis is performed to construct a regression model utilized for light weight and crashworthiness enhancement design of automotive parts. An example for weight reduction of main energy absorption parts demonstrates the validity of a regression model constructed.

  5. Superconductivity and nematic fluctuations in a model of doped FeSe monolayers: Determinant quantum Monte Carlo study

    NASA Astrophysics Data System (ADS)

    Dumitrescu, Philipp T.; Serbyn, Maksym; Scalettar, Richard T.; Vishwanath, Ashvin

    2016-10-01

    In contrast to bulk FeSe, which exhibits nematic order and low temperature superconductivity, highly doped FeSe reverses the situation, having high temperature superconductivity appearing alongside a suppression of nematic order. To investigate this phenomenon, we study a minimal electronic model of FeSe, with interactions that enhance nematic fluctuations. This model is sign problem free, and is simulated using determinant quantum Monte Carlo (DQMC). We developed a DQMC algorithm with parallel tempering, which proves to be an efficient source of global updates and allows us to access the region of strong interactions. Over a wide range of intermediate couplings, we observe superconductivity with an extended s -wave order parameter, along with enhanced, but short-ranged, q =(0 ,0 ) ferro-orbital (nematic) order. These results are consistent with approximate weak-coupling treatments that predict that nematic fluctuations lead to superconducting pairing. Surprisingly, in the parameter range under study, we do not observe nematic long-range order. Instead, at stronger coupling an unusual insulating phase with q =(π ,π ) antiferro-orbital order appears, which is missed by weak-coupling approximations.

  6. The comparison of different approaches to the modeling of the structural properties σ-phase of Fe-Cr system

    NASA Astrophysics Data System (ADS)

    Udovsky, A. L.; Kupavtsev, M. V.

    2016-04-01

    The three- sub-lattice model (3SLM) for description of atom's distribution of two components with different coordination numbers (12, 14 and 15), into σ-phase structure depended on composition and temperature is depictured in this paper. Energetic parameters of 3SLM were calculated by fitting procedure fixed to results obtained by ab-initio calculations conducted for paramagnetic states of differently ordered complexes stayed at the sigma- phase's crystal structure for Fe-Cr system at 0 K. Respective algorithm and computer program have allowed to calculate an atom distribution of components upon the sub-lattices of σ-phase at 300 - 1100 K. The temperature dependences of filling atoms on the model three sub-lattices for alloys compositions 40, 50 and 60 at. % Fe was calculated. There is satisfactory agreement between calculated results and the experimental data obtained by neutron and structural research methods. The equilibrium between BCC solutions and σ- phase of Fe-Cr system was calculated. The satisfactory consent of results of calculation with experimental data for education temperature σ- phases from BCC- solution and some divergences with experiments is received at 800 K.

  7. Microstructural Evolution and Compressive Properties of Two-Phase Nb-Fe Alloys Containing the C14 Laves Phase NbFe2 Intermetallic Compound

    NASA Astrophysics Data System (ADS)

    Li, K. W.; Wang, X. B.; Wang, W. X.; Li, S. M.; Gong, D. Q.; Fu, H. Z.

    2016-02-01

    Microstructural evolution and compressive properties of two-phase Nb-Fe binary alloys based on the C14 Laves phase NbFe2 were characterized at both the hypo- and hypereutectic compositions. The experimental results indicated that the microstructures of the two alloys consisted of fully eutectics containing Fe and NbFe2 phases at the bottom of the ingots corresponding to the largest solidification rates. With the decrease of solidification rate, the microstructures developed into primary Fe (NbFe2) dendrites plus eutectics in the middle and top parts of the ingots. The microstructural evolutions along the axis of the ingots were analyzed by considering the competitive growth between the primary phase and eutectic as well as using microstructure selection models based on the maximum interface temperature criterion. Furthermore, the compressive properties of the two alloys were measured and the enhancements were explained in terms of the second Fe phase and halo toughening mechanisms.

  8. Evaluation on the Effect of Composition on Radiation Hardening and Embrittlement in Model FeCrAl Alloys

    SciTech Connect

    Field, Kevin G.; Briggs, Samuel A.; Edmondson, Philip; Hu, Xunxiang; Littrell, Kenneth C.; Howard, Richard; Parish, Chad M.; Yamamoto, Yukinori

    2015-09-18

    This report details the findings of post-radiation mechanical testing and microstructural characterization performed on a series of model and commercial FeCrAl alloys to assist with the development of a cladding technology with enhanced accident tolerance. The samples investigated include model alloys with simple ferritic grain structure and two commercial alloys with minor solute additions. These samples were irradiated in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL) up to nominal doses of 7.0 dpa near or at Light Water Reactor (LWR) relevant temperatures (300-400 C). Characterization included a suite of techniques including small angle neutron scattering (SANS), atom probe tomography (APT), and transmission based electron microscopy techniques. Mechanical testing included tensile tests at room temperature on sub-sized tensile specimens. The goal of this work was to conduct detailed characterization and mechanical testing to begin establishing empirical and/or theoretical structure-property relationships for radiation-induced hardening and embrittlement in the FeCrAl alloy class. Development of such relationships will provide insight on the performance of FeCrAl alloys in an irradiation environment and will enable further development of the alloy class for applications within a LWR environment. A particular focus was made on establishing trends, including composition and radiation dose. The report highlights in detail the pertinent findings based on this work. This report shows that radiation hardening in the alloys is primarily composition dependent due to the phase separation in the high-Cr FeCrAl alloys. Other radiation induced/enhanced microstructural features were less dependent on composition and when observed at low number densities, were not a significant contributor to the observed mechanical responses. Pre-existing microstructure in the alloys was found to be important, with grain boundaries and pre-existing dislocation

  9. 12 CFR Appendix H to Part 226 - Closed-End Model Forms and Clauses

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 3 2012-01-01 2012-01-01 false Closed-End Model Forms and Clauses H Appendix H to Part 226 Banks and Banking FEDERAL RESERVE SYSTEM (CONTINUED) BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM TRUTH IN LENDING (REGULATION Z) Pt. 226, App. H Appendix H to Part 226— Closed-End Model Forms and Clauses H-1Credit Sale Model Form (...

  10. 12 CFR Appendix H to Part 226 - Closed-End Model Forms and Clauses

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 3 2011-01-01 2011-01-01 false Closed-End Model Forms and Clauses H Appendix H to Part 226 Banks and Banking FEDERAL RESERVE SYSTEM (CONTINUED) BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM TRUTH IN LENDING (REGULATION Z) Pt. 226, App. H Appendix H to Part 226— Closed-End Model Forms and Clauses H-1Credit Sale Model Form (...

  11. 12 CFR Appendix B to Part 1030 - Model Clauses and Sample Forms

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 8 2013-01-01 2013-01-01 false Model Clauses and Sample Forms B Appendix B to Part 1030 Banks and Banking BUREAU OF CONSUMER FINANCIAL PROTECTION TRUTH IN SAVINGS (REGULATION DD) Pt. 1030, App. B Appendix B to Part 1030—Model Clauses and Sample Forms Table of Contents B-1—Model Clauses for Account Disclosures (Section 1030.4(...

  12. 12 CFR Appendix B to Part 230 - Model Clauses and Sample Forms

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 3 2011-01-01 2011-01-01 false Model Clauses and Sample Forms B Appendix B to Part 230 Banks and Banking FEDERAL RESERVE SYSTEM (CONTINUED) BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM TRUTH IN SAVINGS (REGULATION DD) Pt. 230, App. B Appendix B to Part 230—Model Clauses and Sample Forms Table of contents B-1—Model Clauses...

  13. Hysteretic properties of Nd2Fe14B-based permanent magnets: First principles and micromagnetic modeling

    NASA Astrophysics Data System (ADS)

    Wysocki, Aleksander; Kukusta, Denis; Ke, Liqin; Antropov, Vladimir

    2014-03-01

    We combine ab initio electronic structure calculations with micromagnetic simulations to investigate permanent magnet properties of Nd2Fe14B-based systems. First, magnetic moments, anisotropy constants and exchange interactions of bulk Nd2Fe14B are calculated from first principles. These parameters are then used to construct a micromagnetic model for realistic samples and evaluate hysteresis loop at finite temperatures using Monte Carlo method. Several generic microstructures are considered including randomly oriented grains, hard/soft multilayers, and core/shell geometries. We find optimal grain sizes and hard phase/soft phase volume ratio which maximize maximum energy products of the systems. Further, we discuss the nature of the thermal spin reorientation effect in the bulk material and how it affects the finite temperature hysteretic properties.

  14. Structure, electronic density of states and electric field gradients of icosahedral AlCuFe: An ab initio study of the original and a modified Cockayne model

    NASA Astrophysics Data System (ADS)

    Zijlstra, E. S.; Kortus, J.; Krajčí, M.; Stadnik, Z. M.; Bose, S. K.

    2004-03-01

    We present a detailed analysis of electronic properties of the Cockayne model of icosahedral AlCuFe, both in its original form and after a structural relaxation using the ab initio density functional approach. The electronic density of states (DOS) and electric field gradients (EFG’s) of the Al and Fe atoms in the original and the relaxed Cockayne models were calculated and compared with available photoemission, Mössbauer, and nuclear quadrupole resonance spectroscopy data. The relaxed and the original models show significantly different electronic properties. Both models are deficient in describing the available experimental data. The DOS’s show two Fe-d peaks, where there is only one such peak in the photoemission spectroscopy data. These models also cannot account for the shape of the Mössbauer spectra. We show that the interchange between 12 Cu and 12 Fe atoms, each belonging to a single symmetry class, results in a smaller number of Cu-Fe nearest-neighbor pairs and a lowering of the total energy by an amount of ΔE˜50 meV/atom. This “modified” version of the Cockayne model was further relaxed for the final comparison between the calculation and experimental results. The modified model shows a considerable improvement: The DOS has only one Fe-d peak, in agreement with photoemission spectroscopy data, and the calculated EFG’s account very well for the experimental Mössbauer spectra.

  15. Synthesis of magnetic γ-Fe2O3-based nanomaterial for ultrasonic assisted dyes adsorption: Modeling and optimization.

    PubMed

    Asfaram, Arash; Ghaedi, Mehrorang; Hajati, Shaaker; Goudarzi, Alireza

    2016-09-01

    γ-Fe2O3 nanoparticles were synthesized and loaded on activated carbon. The prepared nanomaterial was characterized by field emission scanning electron microscopy (FE-SEM), energy-dispersive X-ray spectroscopy (EDX), Fourier transforms infrared spectroscopy (FT-IR) and X-ray diffraction (XRD). The γ-Fe2O3 nanoparticle-loaded activated carbon (γ-Fe2O3-NPs-AC) was used as novel adsorbent for the ultrasonic-assisted removal of methylene blue (MB) and malachite green (MG). Response surface methodology and artificial neural network were applied to model and optimize the adsorption of the MB and MG in their individual and binary solutions followed by the investigation on adsorption isotherm and kinetics. The individual effects of parameters such as pH, mass of adsorbent, ultrasonication time as well as MB and MG concentrations in addition to the effects of their possible interactions on the adsorption process were investigated. The numerical optimization revealed that the optimum adsorption (>99.5% for each dye) is obtained at 0.02g, 15mgL(-1), 4min and 7.0 corresponding to the adsorbent mass, each dye concentration, sonication time and pH, respectively. The Freundlich, Langmuir, Temkin and Dubinin-Radushkevich isotherms were studied. The Langmuir was found to be most applicable isotherm which predicted maximum monolayer adsorption capacities of 195.55 and 207.04mgg(-1) for the adsorption of MB and MG, respectively. The pseudo-second order model was found to be applicable for the adsorption kinetics. Blank experiments (without any adsorbent) were run to investigate the possible degradation of the dyes studied in presence of ultrasonication. No dyes degradation was observed. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. Sorption mechanisms of arsenate on Mg-Fe layered double hydroxides: A combination of adsorption modeling and solid state analysis.

    PubMed

    Hudcová, Barbora; Veselská, Veronika; Filip, Jan; Číhalová, Sylva; Komárek, Michael

    2017-02-01

    Layered double hydroxides have been proposed as effective sorbents for As(V), but studies investigating adsorption mechanisms usually lack a comprehensive mechanistic/modeling approach. In this work, we propose coupling surface complexation modeling with various spectroscopic techniques. To this end, a series of batch experiments at different pH values were performed. Kinetic data were well fitted by a pseudo-second order kinetic model, and the equilibrium data were fitted by the Freundlich model. Moreover, the pH-dependent As(V) sorption data were satisfactorily fitted by a diffuse layer model, which described the formation of >SOAsO3H(-) monodentate and >(SO)2AsO2(-) bidentate inner-sphere complexes (">S" represents a crystallographically-bound group on the surface). Additionally, XPS analyses confirmed the adsorption mechanisms. The sorption mechanisms were affected by anion exchange, which was responsible for the formation of outer sphere complexes, as identified by XRD and FTIR analyses. Furthermore, a homogenous distribution of As(V) was determined by HR-TEM with elemental mapping. Using low-temperature Mössbauer spectroscopy on isotope (57)Fe, a slight shift of the hyperfine parameters towards higher values following As(V) sorption was measured, indicating a higher degree of structural disorder. In general, mechanistic adsorption modeling coupled with solid state analyses presents a powerful approach for investigating the adsorption mechanism of As(V) on Mg-Fe LDH or other sorbents.

  17. Treatment of non-ideality in the multiphase model SPACCIM - Part 1: Model development

    NASA Astrophysics Data System (ADS)

    Rusumdar, A. J.; Wolke, R.; Tilgner, A.; Herrmann, H.

    2015-06-01

    module) is valuable to predict the thermodynamic behavior of complex mixtures of multicomponent atmospheric aerosol particles. First simulations with a detailed chemical mechanism have demonstrated the applicability of SPACCIM-SpactMod. The simulations have implied that the treatment of non-ideality should be mandatory for modeling multiphase chemistry processes in deliquesced particles. The modeled activity coefficients implicate that turnovers of chemical processes in deliquesced particles can be both decreased and increased depending on the particular species involved in the reactions. For key ions, activity coefficients on the order of 0.1-0.8 and a strong dependency on the charge state as well as the RH conditions are modeled implicating a lowered chemical ion processing in concentrated solutions. In contrast, modeled activity coefficients of organic compounds are partly > 1 and suggest the possibility of an increased organic processing. Moreover, the model runs have shown noticeable differences in the pH values calculated with and without consideration of non-ideality. On average, the predicted pH values of the simulations considering non-ideality are -0.27 and -0.44 pH units lower under 90 and 70% RH conditions, respectively. More comprehensive results of detailed SPACCIM-SpactMod studies on the multiphase processing in organic-inorganic mixtures of deliquesced particles are described in a companion paper.

  18. Multiscale Model for Electrokinetic Transport in Networks of Pores, Part I: Model Derivation.

    PubMed

    Alizadeh, Shima; Mani, Ali

    2017-06-27

    We present an efficient and robust numerical model for the simulation of electrokinetic phenomena in porous media and microstructure networks considering a wide range of applications including energy conversion, deionization, and microfluidic-based lab-on-a-chip systems. Coupling between fluid flow and ion transport in these networks is governed by the Poisson-Nernst-Planck-Stokes equations. These equations describe a wide range of phenomena that can interact in a complex fashion when coupled in networks involving multiple pores with variable properties. Capturing these phenomena by direct simulation of the governing equations in multidimensions is prohibitively expensive. We present here a reduced-order model that treats a network of many pores via solutions to 1D equations. Assuming that each pore in the network is long and thin, we derive a 1D model describing the transport in the pore's longitudinal direction. We take into account the cross-sectional nonuniformity of potential and ion concentration fields in the form of area-averaged coefficients in different flux terms representing fluid flow, electric current, and ion fluxes. These coefficients are obtained from the solutions to the Poisson-Boltzmann equation and are tabulated against dimensionless surface charge and dimensionless thickness of the electric double layer (EDL). Although similar models have been attempted in the past, distinct advantages of the present framework include a fully conservative discretization with zero numerical leakage, fully bounded area-averaged coefficients without any singularity in the limit of infinitely thick EDLs, a flux discretization that exactly preserves equilibrium conditions, and extension to a general network of pores with multiple intersections. In part II of this two-article series, we present a numerical implementation of this model and demonstrate its applications in predicting a wide range of electrokinetic phenomena in microstructures.

  19. SEM-EBSD based Realistic Modeling and Crystallographic Homogenization FE Analyses of LDH Formability Tests

    SciTech Connect

    Kuramae, Hiroyuki; Nakamachi, Eiji; Ngoc Tam, Nguyen; Nakamura, Yasunori; Sakamoto, Hidetoshi; Morimoto, Hideo

    2007-05-17

    Homogenization algorithm is introduced to the elastic/crystalline viscoplastic finite element (FE) procedure to develop multi-scale analysis code to predict the formability of sheet metal in macro scale, and simultaneously the crystal texture and hardening evolutions in micro scale. The isotropic and kinematical hardening lows are employed in the crystalline plasticity constitutive equation. For the multi-scale structure, two scales are considered. One is a microscopic polycrystal structure and the other a macroscopic elastic plastic continuum. We measure crystal morphologies by using the scanning electron microscope (SEM) with electron back scattered diffraction (EBSD), and define a three dimensional representative volume element (RVE) of micro ploycrystal structure, which satisfy the periodicity condition of crystal orientation distribution. Since nonlinear multi-scale FE analysis requires large computation time, development of parallel computing technique is needed. To realize the parallel analysis on PC cluster system, the dynamic explicit FE formulations are employed. Applying the domain partitioning technique to FE mesh of macro continuum, homogenized stresses based on micro crystal structures are computed in parallel without solving simultaneous linear equation. The parallel FEM code is applied to simulate the limit dome height (LDH) test problem and hemispherical cup deep drawing problem of aluminum alloy AL6022, mild steel DQSK, high strength steel HSLA, and dual phase steel DP600 sheet metals. The localized distribution of thickness strain and the texture evolution are obtained.

  20. Influence of the Dithiolate Bridge on the Oxidative Processes of Diiron Models Related to the Active Site of [FeFe] Hydrogenases.

    PubMed

    Arrigoni, Federica; Mohamed Bouh, Salma; De Gioia, Luca; Elleouet, Catherine; Pétillon, François Y; Schollhammer, Philippe; Zampella, Giuseppe

    2017-03-28

    Electrochemical studies of [Fe2 (CO)4 (κ(2) -dmpe)(μ-dithiolate)] (dithiolate=adt(Bn) , pdt) and density functional theory (DFT) calculations reveal the striking influence of an amine functionality in the dithiolate bridge on their oxidative properties. [Fe2 (CO)4 (κ(2) -dmpe)(μ-adt(Bn) )] (1) undergoes two one-electron oxidation steps, with the first being partially reversible and the second irreversible. When the adt(Bn) bridge is replaced with pdt, a shift of 60 mV towards more positive potentials is observed for the first oxidation whereas 290 mV separate the oxidation potentials of the two cations. Under CO, oxidation of azadithiolate compound 1 occurs according to an ECE process whereas an EC mechanism takes place for the propanedithiolate species 2. The dication species [1-CO](2+) resulting from the two-electron oxidation of 1 has been spectroscopically and structurally characterized. The molecular details underlying the reactivity of oxidized species have been explored by DFT calculations. The differences in the behaviors of 1 and 2 are mainly due to the presence, or not, of favored interactions between the dithiolate bridge and the diiron site depending on the redox states, Fe(I) Fe(II) or Fe(II) Fe(II) , of the complexes.

  1. AuPdFe ternary solution model and applications to understanding the fO2 of hydrous, high-pressure experiments

    NASA Astrophysics Data System (ADS)

    Barr, Jay A.; Grove, Timothy L.

    2010-11-01

    This study provides an experimental calibration of the equilibrium constant for AuPdFe alloys with Fe-bearing silicate melts. The ideal metal capsules for H2O-bearing experiments are pure Au, because of its slow hydrogen diffusivity. However, above the melting point of Au, other materials must be used. The solution to this problem is to use AuPd alloy capsules. However, under most relevant fO2 conditions, this alloy absorbs Fe from the coexisting silicate melt, thus changing the bulk composition of the experimental charge. This study combines previous work on the Au-Pd, Pd-Fe, and Au-Fe binary systems to develop a ternary thermodynamic solution model for AuPdFe. This solution model is used with experiments to calculate an equilibrium reaction coefficient for the FeOmelt → Fealloy + 1/2O2 exchange reaction. Using a non-ideal ternary solution model, the fO2 conditions of hydrous, piston cylinder experiments can be estimated by analyzing the sample capsule alloy and the coexisting liquid composition.

  2. Standard virtual biological parts: a repository of modular modeling components for synthetic biology.

    PubMed

    Cooling, M T; Rouilly, V; Misirli, G; Lawson, J; Yu, T; Hallinan, J; Wipat, A

    2010-04-01

    Fabrication of synthetic biological systems is greatly enhanced by incorporating engineering design principles and techniques such as computer-aided design. To this end, the ongoing standardization of biological parts presents an opportunity to develop libraries of standard virtual parts in the form of mathematical models that can be combined to inform system design. We present an online Repository, populated with a collection of standardized models that can readily be recombined to model different biological systems using the inherent modularity support of the CellML 1.1 model exchange format. The applicability of this approach is demonstrated by modeling gold-medal winning iGEM machines. The Repository is available online as part of http://models.cellml.org. We hope to stimulate the worldwide community to reuse and extend the models therein, and contribute to the Repository of Standard Virtual Parts thus founded. Systems Model architecture information for the Systems Model described here, along with an additional example and a tutorial, is also available as Supplementary information. The example Systems Model from this manuscript can be found at http://models.cellml.org/workspace/bugbuster. The Template models used in the example can be found at http://models.cellml.org/workspace/SVP_Templates200906.

  3. Iron Acyl Thiolato Carbonyls: Structural Models for the Active Site of the [Fe]-Hydrogenase (Hmd)

    PubMed Central

    Royer, Aaron M.; Salomone-Stagni, Marco

    2012-01-01

    Phosphine-modified thioester derivatives are shown to serve as efficient precursors to phosphine-stabilized ferrous acyl thiolato carbonyls via the reaction of phosphine thioesters and sources of Fe(0). The reaction generates both Fe(SPh)(Ph2PC6H4CO)(CO)3 (1) and the diferrous diacyl Fe2(SPh)2(CO)3(Ph2PC6H4CO)2, which carbonylates to give 1. For the extremely bulky arylthioester Ph2PC6H4C(O)SC6H4-2,6-(2,4,6-trimethylphenyl)2, oxidative addition is arrested and the Fe(0) adduct of the phosphine is obtained. Complex 1 reacts with cyanide to give Et4N[Fe(SPh)(Ph2PC6H4CO)(CN)(CO)2] (Et4N[2]). 13C and 31P NMR spectra indicate that substitution is stereospecific and cis to P. The IR spectrum of [2]− in CH2Cl2 solution very closely matches that for HmdCN. XANES and EXAFS measurements also indicate close structural and electronic similarity of Et4N[2] to the active site of wild-type Hmd. Complex 1 also stereospecifically forms a derivative with TsCH2NC, but the adduct is more labile than Et4N[2]. Tricarbonyl 1 was found to reversibly protonate to give a thermally labile derivative, IR measurements of which indicate that the acyl and thiolate ligands are probably not protonated in Hmd. PMID:21062066

  4. Modelling the Peak Elongation of Nylon6 and Fe Powder Based Composite Wire for FDM Feedstock Filament

    NASA Astrophysics Data System (ADS)

    Garg, Harish Kumar; Singh, Rupinder

    2016-06-01

    In the present work, to increase the application domain of fused deposition modelling (FDM) process, Nylon6-Fe powder based composite wire has been prepared as feed stock filament. Further for smooth functioning of feed stock filament without any change in the hardware and software of the commercial FDM setup, the mechanical properties of the newly prepared composite wire must be comparable/at par to the existing material i.e. ABS, P-430. So, keeping this in consideration; an effort has been made to model the peak elongation of in house developed feedstock filament comprising of Nylon6 and Fe powder (prepared on single screw extrusion process) for commercial FDM setup. The input parameters of single screw extruder (namely: barrel temperature, temperature of the die, speed of the screw, speed of the winding machine) and rheological property of material (melt flow index) has been modelled with peak elongation as the output by using response surface methodology. For validation of model the result of peak elongation obtained from the model equation the comparison was made with the results of actual experimentation which shows the variation of ±1 % only.

  5. Modelling the Peak Elongation of Nylon6 and Fe Powder Based Composite Wire for FDM Feedstock Filament

    NASA Astrophysics Data System (ADS)

    Garg, Harish Kumar; Singh, Rupinder

    2017-10-01

    In the present work, to increase the application domain of fused deposition modelling (FDM) process, Nylon6-Fe powder based composite wire has been prepared as feed stock filament. Further for smooth functioning of feed stock filament without any change in the hardware and software of the commercial FDM setup, the mechanical properties of the newly prepared composite wire must be comparable/at par to the existing material i.e. ABS, P-430. So, keeping this in consideration; an effort has been made to model the peak elongation of in house developed feedstock filament comprising of Nylon6 and Fe powder (prepared on single screw extrusion process) for commercial FDM setup. The input parameters of single screw extruder (namely: barrel temperature, temperature of the die, speed of the screw, speed of the winding machine) and rheological property of material (melt flow index) has been modelled with peak elongation as the output by using response surface methodology. For validation of model the result of peak elongation obtained from the model equation the comparison was made with the results of actual experimentation which shows the variation of ±1 % only.

  6. Application of artificial intelligence (AI) concepts to the development of space flight parts approval model

    NASA Technical Reports Server (NTRS)

    Krishnan, G. S.

    1997-01-01

    A cost effective model which uses the artificial intelligence techniques in the selection and approval of parts is presented. The knowledge which is acquired from the specialists for different part types are represented in a knowledge base in the form of rules and objects. The parts information is stored separately in a data base and is isolated from the knowledge base. Validation, verification and performance issues are highlighted.

  7. Application of artificial intelligence (AI) concepts to the development of space flight parts approval model

    NASA Technical Reports Server (NTRS)

    Krishnan, G. S.

    1997-01-01

    A cost effective model which uses the artificial intelligence techniques in the selection and approval of parts is presented. The knowledge which is acquired from the specialists for different part types are represented in a knowledge base in the form of rules and objects. The parts information is stored separately in a data base and is isolated from the knowledge base. Validation, verification and performance issues are highlighted.

  8. Magnetic state of K0.8Fe1.6Se2 from a five-orbital Hubbard model in the Hartree-Fock approximation

    SciTech Connect

    Luo, Qinlong; Nicholson, Andrew D; Riera, J. A.; Yao, Dao-Xin; Moreo, Adriana; Dagotto, Elbio R

    2011-01-01

    Motivated by the recent discovery of Fe-based superconductors close to an antiferromagnetic insulator in the experimental phase diagram, here the five-orbital Hubbard model (without lattice distortions) is studied using the real-space Hartree-Fock approximation, employing a 10 10 Fe cluster with Fe vacancies in a5 5 pattern. Varying the Hubbard and Hund couplings, and at electronic density n = 6.0, the phase diagram contains an insulating state with the same spin pattern as observed experimentally, involving 2 2 ferromagnetic plaquettes coupled with one another antiferromagnetically. The presence of local ferromagnetic tendencies is in qualitative agreement with Lanczos results for the three-orbital model also reported here. The magnetic moment 3 B /Fe is in good agreement with experiments. Several other phases are also stabilized in the phase diagram, in agreement with recent calculations using phenomenological models.

  9. 12 CFR Appendix C to Part 239 - Mutual Holding Company Model Bylaws

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 4 2012-01-01 2012-01-01 false Mutual Holding Company Model Bylaws C Appendix... RESERVE SYSTEM (CONTINUED) MUTUAL HOLDING COMPANIES (REGULATION MM) Pt. 239, App. C Appendix C to Part 239—Mutual Holding Company Model Bylaws MODEL BYLAWS FOR MUTUAL HOLDING COMPANIES The term “trustees” may...

  10. 12 CFR Appendix C to Part 239 - Mutual Holding Company Model Bylaws

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 4 2014-01-01 2014-01-01 false Mutual Holding Company Model Bylaws C Appendix... RESERVE SYSTEM (CONTINUED) MUTUAL HOLDING COMPANIES (REGULATION MM) Pt. 239, App. C Appendix C to Part 239—Mutual Holding Company Model Bylaws MODEL BYLAWS FOR MUTUAL HOLDING COMPANIES The term “trustees” may...

  11. 12 CFR Appendix B to Part 230 - Model Clauses and Sample Forms

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 4 2014-01-01 2014-01-01 false Model Clauses and Sample Forms B Appendix B to... SYSTEM (CONTINUED) TRUTH IN SAVINGS (REGULATION DD) Pt. 230, App. B Appendix B to Part 230—Model Clauses and Sample Forms Table of contents B-1—Model Clauses for Account Disclosures (Section 230.4(b))...

  12. 12 CFR Appendix B to Part 230 - Model Clauses and Sample Forms

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 4 2012-01-01 2012-01-01 false Model Clauses and Sample Forms B Appendix B to... SYSTEM (CONTINUED) TRUTH IN SAVINGS (REGULATION DD) Pt. 230, App. B Appendix B to Part 230—Model Clauses and Sample Forms Table of contents B-1—Model Clauses for Account Disclosures (Section 230.4(b))...

  13. A simple model for the effect of flouride ions on remineralization of partly demineralized tooth enamel

    NASA Astrophysics Data System (ADS)

    Christoffersen, J.; Christoffersen, M. R.; Arends, J.

    1984-06-01

    A model is presented for remineralization of partly demineralized tooth enamel, taking the effect of the presence of fluoride ions into account. The model predicts that, in the absence of precipitation of other phases than calcium hydroxyapatite (HAP) and fluroridized HAP, which are assumed to model enamel, there exists a maximum value of the fluoride concentration gradient, above which lesions cannot be successfully repaired.

  14. Microstructural characterization of selected AEA/UCSB model FeCuMn alloys

    SciTech Connect

    Rice, P.M.; Stoller, R.E.

    1996-06-01

    A set of 22 model ferritic alloys was purchased as part of a collaborative research program by the AEA Harwell Laboratory and the University of California at Santa Barbara. Nine of these alloys were selected by the Oak Ridge National Laboratory for use in a series of ion irradiation experiments investigating dispersed barrier hardening. These nine alloys contain varying amounts of copper, manganese, titanium, carbon, and nitrogen. The alloys have been characterized by transmission electron microscopy in the as-received condition to provide a baseline for comparison with the irradiated specimens. A description of the microstructural observations is provided for future reference. This summary focuses on the type and size distributions of the precipitates present; grain size and dislocation measurements are also included.

  15. Mixed-Valence Nickel-Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site

    PubMed Central

    Schilter, David; Nilges, Mark J.; Chakrabarti, Mrinmoy; Lindahl, Paul A.; Rauchfuss, Thomas B.; Stein, Matthias

    2012-01-01

    A series of mixed-valence iron-nickel dithiolates is described. Oxidation of (diphosphine)Ni(dithiolate)Fe(CO)3 complexes 1, 2, and 3 with ferrocenium salts affords the corresponding tricarbonyl cations [(dppe)Ni(pdt)Fe(CO)3]+ ([1]+), [(dppe)Ni(edt)Fe(CO)3]+ ([2]+) and [(dcpe)Ni(pdt)Fe(CO)3]+ ([3]+), respectively, where dppe = Ph2PCH2CH2PPh2, dcpe = Cy2PCH2CH2PCy2, pdtH2 = HSCH2CH2CH2SH and edtH2 = HSCH2CH2SH. The cation [2]+ proved unstable, but the propanedithiolates are robust. IR and EPR spectroscopic measurements indicate that these species exist as Cs-symmetric species. Crystallographic characterization of [3]BF4 shows that Ni is square planar. Interaction of [1]BF4 with P-donor ligands (L) afforded a series of substituted derivatives of type [(dppe)Ni(pdt)Fe(CO)2L]BF4 for L = P(OPh)3 ([4a]BF4), P(p-C6H4Cl)3 ([4b]BF4), PPh2(2-py) ([4c]BF4), PPh2(OEt) ([4d]BF4), PPh3 ([4e]BF4), PPh2(o-C6H4OMe) ([4f]BF4), PPh2(o-C6H4OCH2OMe) ([4g]BF4), P(p-tol)3 ([4h]BF4), P(p-C6H4OMe)3 ([4i]BF4), PMePh2 ([4j]BF4). EPR analysis indicates that ethanedithiolate [2]+ exists as a single species at 110 K, whereas the propanedithiolate cations exist as a mixture of two conformers, which are proposed to be related through a flip of the chelate ring. Mössbauer spectra of 1 and oxidized S = ½ [4e]BF4 are both consistent with a low-spin Fe(i) state. The hyperfine coupling tensor of [4e]BF4 has a small isotropic component and significant anisotropy. DFT calculations using the BP86, B3LYP, and PBE0 exchange-correlation functionals agree with the structural and spectroscopic data, suggesting that the SOMOs in complexes of the present type are localized in a Fe(i)-centered d(z2) orbital. The DFT calculations allow an assignment of oxidation states of the metals and rationalization of the conformers detected by EPR spectroscopy. Treatment of [1]+ with CN- and compact basic phosphines results in complex reactions. With dppe, [1]+ undergoes quasi-disproportionation to give 1 and the

  16. Polymersomes containing iron sulfide (FeS) as primordial cell model : for the investigation of energy providing redox reactions.

    PubMed

    Alpermann, Theodor; Rüdel, Kristin; Rüger, Ronny; Steiniger, Frank; Nietzsche, Sandor; Filiz, Volkan; Förster, Stephan; Fahr, Alfred; Weigand, Wolfgang

    2011-04-01

    According to Wächtershäuser's "Iron-Sulfur-World" one major requirement for the development of life on the prebiotic Earth is compartmentalization. Vesicles spontaneously formed from amphiphilic components containing a specific set of molecules including sulfide minerals may have lead to the first autotrophic prebiotic units. The iron sulfide minerals may have been formed by geological conversions in the environment of deep-sea volcanos (black smokers), which can be observed even today. Wächtershäuser postulated the evolution of chemical pathways as fundamentals of the origin of life on earth. In contrast to the classical Miller-Urey experiment, depending on external energy sources, the "Iron-Sulfur-World" is based on the catalytic and energy reproducing redox system FeS+H2S-->FeS2+H2. The energy release out of this redox reaction (∆RG°=-38 kJ/mol, pH 0) could be the cause for the subsequent synthesis of complex organic molecules and the precondition for the development of more complex units similar to cells known today. Here we show the possibility for precipitating iron sulfide inside vesicles composed of amphiphilic block-copolymers as a model system for a first prebiotic unit. Our findings could be an indication for a chemoautotrophic FeS based origin of life.

  17. Polymersomes Containing Iron Sulfide (FeS) as Primordial Cell Model. For the investigation of energy providing redox reactions

    NASA Astrophysics Data System (ADS)

    Alpermann, Theodor; Rüdel, Kristin; Rüger, Ronny; Steiniger, Frank; Nietzsche, Sandor; Filiz, Volkan; Förster, Stephan; Fahr, Alfred; Weigand, Wolfgang

    2011-04-01

    According to Wächtershäuser's "Iron-Sulfur-World" one major requirement for the development of life on the prebiotic Earth is compartmentalization. Vesicles spontaneously formed from amphiphilic components containing a specific set of molecules including sulfide minerals may have lead to the first autotrophic prebiotic units. The iron sulfide minerals may have been formed by geological conversions in the environment of deep-sea volcanos (black smokers), which can be observed even today. Wächtershäuser postulated the evolution of chemical pathways as fundamentals of the origin of life on earth. In contrast to the classical Miller-Urey experiment, depending on external energy sources, the "Iron-Sulfur-World" is based on the catalytic and energy reproducing redox system FeS + {H_2}S to FeS{}_2 + {H_2} . The energy release out of this redox reaction (∆RG° = -38 kJ/mol, pH 0) could be the cause for the subsequent synthesis of complex organic molecules and the precondition for the development of more complex units similar to cells known today. Here we show the possibility for precipitating iron sulfide inside vesicles composed of amphiphilic block-copolymers as a model system for a first prebiotic unit. Our findings could be an indication for a chemoautotrophic FeS based origin of life.

  18. [The graphic model of algorithm for the abdominal part of the thoracic duct].

    PubMed

    Zykov, D S

    2001-01-01

    Fifty seven cadavers of adults have been studied with complex of anatomic techniques. Syntopy of abdominal part of the thoracic duct has been explored. Landmarks for reconstruction of the graphic model allowing preoperative and intraoperative determination of an optimal access to the abdominal part of the thoracic duct were suggested.

  19. 12 CFR Appendix B to Part 1030 - Model Clauses and Sample Forms

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 9 2014-01-01 2014-01-01 false Model Clauses and Sample Forms B Appendix B to Part 1030 Banks and Banking BUREAU OF CONSUMER FINANCIAL PROTECTION TRUTH IN SAVINGS (REGULATION DD) Pt... of Regulation E. (See § 1030.3(c).) For disclosures covered by both this part and Regulation E...

  20. 40 CFR Appendix W to Part 51 - Guideline on Air Quality Models

    Code of Federal Regulations, 2010 CFR

    2007-07-01

    ... 40 Protection of Environment 2 2007-07-01 2007-07-01 false Guideline on Air Quality Models W Appendix W to Part 51 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS REQUIREMENTS FOR PREPARATION, ADOPTION, AND SUBMITTAL OF IMPLEMENTATION PLANS Pt. 51, App. W Appendix W to Part 51—Guideline on Air Quality...