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Sample records for fe model part

  1. 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.

  2. 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.

  3. 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.

  4. 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

  5. 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.

  6. 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+.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.}

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  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. 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.

  9. 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.

  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. ATOMIC DATA AND SPECTRAL MODEL FOR Fe III

    SciTech Connect

    Bautista, Manuel A.; Ballance, Connor P.; Quinet, Pascal

    2010-08-01

    We present new atomic data (radiative transitions rates and collision strengths) from large-scale calculations and a non-LTE spectral model for Fe III. This model is in very good agreement with observed astronomical emission spectra, in contrast with previous models that yield large discrepancies in observations. The present atomic computations employ a combination of atomic physics methods, e.g., relativistic Hartree-Fock, the Thomas-Fermi-Dirac potential, and Dirac-Fock computation of A-values and the R-matrix with intermediate coupling frame transformation and the Dirac R-matrix. We study advantages and shortcomings of each method. It is found that the Dirac R-matrix collision strengths yield excellent agreement with observations, much improved over previously available models. By contrast, the transformation of the LS-coupling R-matrix fails to yield accurate effective collision strengths at around 10{sup 4} K, despite using very large configuration expansions, due to the limited treatment of spin-orbit effects in the near-threshold resonances of the collision strengths. The present work demonstrates that accurate atomic data for low-ionization iron-peak species are now within reach.

  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. Modeling and characterization of irreversible switching and viscosity phenomena in perpendicular exchange-spring Fe-FePt bilayers

    NASA Astrophysics Data System (ADS)

    Pellicelli, R.; Pernechele, C.; Solzi, M.; Ghidini, M.; Casoli, F.; Albertini, F.

    2008-11-01

    A numerical model has been developed for simulating magnetic domain configurations, remanence, and viscosity curves in systems with strong perpendicular anisotropy and strong disorder, starting from internal switching field distributions for pinning and nucleation processes in the slow dynamics regime. In the considered systems, the domains expand in a percolationlike manner and domain configuration displays fractal properties. The simulations show that even in the case of pinning not governed by nucleation an abrupt avalanche propagation of reversed domains occurs. It is moreover evidenced that a decrease of viscosity coefficients can coexist with lowered energy barrier heights. The model has been applied to perpendicular FePt thin films with granular morphology and corresponding exchange-coupled Fe/FePt bilayers, by exploiting magnetic force microscopy, dc demagnetization (DCD), isothermal remanence, and viscosity data. The comparison between magnetic viscosity phenomena in thin films and exchange-coupled bilayers has been achieved by the definition of an adimensional viscosity coefficient. The addition of the Fe layer causes a decrease of the maximum viscosity coefficient, thus demonstrating that viscosity measures can be utilized to verify the coupling of hard/soft layers. From experiments it is inferred that our samples are mainly influenced by the pinning energy barrier law, the linearity of which allows reconstructing universal viscosity curves starting from DCD data. The calculated activation volumes are comparable to the average grain volume of the FePt layer. The obtained results also demonstrate that the addition of the Fe layer leads to a widening and a shift to lower fields of the pinning field distribution, determining a decrease of both the maximum viscosity and the pinning energy barrier heights and an increase of the demagnetizing effective field.

  16. 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.

  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. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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...

  9. 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...

  10. 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...

  11. 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...

  12. 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...

  13. 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...

  14. 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...

  15. 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...

  16. A pesticide emission model (PEM) Part II: model evaluation

    NASA Astrophysics Data System (ADS)

    Scholtz, M. T.; Voldner, E.; Van Heyst, B. J.; McMillan, A. C.; Pattey, E.

    In the first part of the paper, the development of a numerical pesticide emission model (PEM) is described for predicting the volatilization of pesticides applied to agricultural soils and crops through soil incorporation, surface spraying, or in the furrow at the time of planting. In this paper the results of three steps toward the evaluation of PEM are reported. The evaluation involves: (i) verifying the numerical algorithms and computer code through comparison of PEM simulations with an available analytical solution of the advection/diffusion equation for semi-volatile solutes in soil; (ii) comparing hourly heat, moisture and emission fluxes of trifluralin and triallate modeled by PEM with fluxes measured using the relaxed eddy-accumulation technique; and (iii) comparison of the PEM predictions of persistence half-life for 29 pesticides with the ranges of persistence found in the literature. The overall conclusion from this limited evaluation study is that PEM is a useful model for estimating the volatilization rates of pesticides from agricultural soils and crops. The lack of reliable estimates of chemical and photochemical degradation rates of pesticide on foliage, however, introduces large uncertainties in the estimates from any model of the volatilization of pesticide that impacts the canopy.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  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. 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...

  3. 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.

  4. 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.

  5. 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.

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

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... (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 Net Vehicle Lease Disclosures A-3Model Furniture Lease Disclosures...

  7. 17 CFR Appendix A to Part 160 - Model Privacy Form

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... notice, to meet the content requirements of the privacy notice and opt-out notice set forth in §§ 160.6 and 160.7 of this part. (b) The model form is a standardized form, including page layout, content... the model form, as appropriate. 2. The Contents of the Model Privacy Form The model form consists...

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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...

  17. 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...

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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'…

  10. 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

  11. 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.

  12. 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.

  13. 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] ).

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. 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.

  2. 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

  3. 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

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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

  9. 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...

  10. 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...

  11. 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...

  12. 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...

  13. 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...

  14. 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...

  15. 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...

  16. 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)

  17. 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

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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...

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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).

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Microstructure and Mechanical Properties of n-irradiated Fe-Cr Model Alloys

    SciTech Connect

    Matijasevic, Milena; Al Mazouzi, Abderrahim

    2008-07-01

    High chromium ( 9-12 wt %) ferritic/martensitic steels are candidate structural materials for future fusion reactors and other advanced systems such as accelerator driven systems (ADS). Their use for these applications requires a careful assessment of their mechanical stability under high energy neutron irradiation and in aggressive environments. In particular, the Cr concentration has been shown to be a key parameter to be optimized in order to guarantee the best corrosion and swelling resistance, together with the least embrittlement. In this work, the characterization of the neutron irradiated Fe-Cr model alloys with different Cr % with respect to microstructure and mechanical tests will be presented. The behavior of Fe-Cr alloys have been studied using tensile tests at different temperature range ( from -160 deg. C to 300 deg. C). Irradiation-induced microstructure changes have been studied by TEM for two different irradiation doses at 300 deg. C. The density and the size distribution of the defects induced have been determined. The tensile test results indicate that Cr content affects the hardening behavior of Fe-Cr binary alloys. Hardening mechanisms are discussed in terms of Orowan type of approach by correlating TEM data to the measured irradiation hardening. (authors)

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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%.

  10. 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

  11. 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.

  12. 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…

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. 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...

  19. 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.

  20. 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.

  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. 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.

  3. 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.

  4. 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.

  5. 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

  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. 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.

  8. 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

  9. 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…

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. Occupant kinematics and estimated effectiveness of side airbags in pole side impacts using a human FE model with internal organs.

    PubMed

    Hayashi, Shigeki; Yasuki, Tsuyoshi; Kitagawa, Yuichi

    2008-11-01

    When a car collides against a pole-like obstacle, the deformation pattern of the vehicle body-side tends to extend to its upper region. A possible consequence is an increase of loading to the occupant thorax. Many studies have been conducted to understand human thoracic responses to lateral loading, and injury criteria have been developed based on the results. However, injury mechanisms, especially those of internal organs, are not well understood. A human body FE model was used in this study to simulate occupant kinematics in a pole side impact. Internal organ parts were introduced into the torso model, including their geometric features, material properties and connections with other tissues. The mechanical responses of the model were validated against PMHS data in the literature. Although injury criterion for each organ has not been established, pressure level and its changes can be estimated from the organ models. Finite element simulations were conducted assuming a case where a passenger vehicle collides against a pole at 29km/h. Occupant kinematics, force-deformation responses and pressure levels were compared between cases with and without side airbag deployment. The results indicated that strain to the ribs and pressure to the organs was smaller with side airbag deployment. The side airbag widened the contact area at the torso, helping to distribute the force to the shoulder, arm and chest. Such distributed force helped generate relatively smaller deformation in the ribs. Furthermore, the side airbag deployment helped restrict the spine displacement. The smaller displacement contributed to lowering the magnitude of contact force between the torso and the door. The study also examined the correlations between the pressure levels in the internal organs, rib deflection, and V*C of chest. The study found that the V*C(t) peak appeared to be synchronized with the organ pressure peak, suggesting that the pressure level of the internal organs could be one possible

  17. 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.

  18. 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.

  19. 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…

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. 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

  5. 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).

  6. 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.

  7. 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.

  8. 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.

  9. 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).

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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...

  17. 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.

  18. 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

  19. 12 CFR Appendix A to Part 716 - Model Privacy Form

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... institution, including a group of financial institutions that use a common privacy notice, to meet the content... model form is a standardized form, including page layout, content, format, style, pagination, and... form, as appropriate. 2. The Contents of the Model Privacy Form The model form consists of two...

  20. 12 CFR Appendix A to Part 573 - Model Privacy Form

    Code of Federal Regulations, 2010 CFR

    2010-01-01

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  1. 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.

  2. 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.

  3. 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...

  4. 12 CFR Appendix A to Part 332 - 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 § 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....

  5. 12 CFR Appendix A to Part 332 - Model Privacy Form

    Code of Federal Regulations, 2014 CFR

    2014-01-01

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

    Code of Federal Regulations, 2012 CFR

    2012-01-01

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  7. 12 CFR Appendix to Part 1016 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

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  8. 12 CFR Appendix to Part 1016 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 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...

  9. 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...

  10. 12 CFR Appendix A to Part 216 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

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  11. 12 CFR Appendix A to Part 216 - 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 § 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....

  12. 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....

  13. 12 CFR Appendix A to Part 216 - 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 § 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....

  14. 12 CFR Appendix A to Part 332 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ...) 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....

  15. 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.

  16. 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.

  17. 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.

  18. 12 CFR Appendix A to Part 40 - Model Privacy Form

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... institution, including a group of financial institutions that use a common privacy notice, to meet the content... form is a standardized form, including page layout, content, format, style, pagination, and shading... appropriate. 2. The Contents of the Model Privacy Form The model form consists of two pages, which may...

  19. 16 CFR Appendix A to Part 313 - Model Privacy Form

    Code of Federal Regulations, 2010 CFR

    2010-01-01

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  20. 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.

  1. 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.

  2. 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

  3. 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

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  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. 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

  1. 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.

  2. 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).

  3. 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

  4. 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

  5. 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)

  6. 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.

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

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... common privacy notice, to meet the content requirements of the privacy notice and opt-out notice set... layout, content, format, style, pagination, and shading. Institutions seeking to obtain the safe harbor... the word “member” whenever it appears in the model form, as appropriate. 2. The Contents of the...

  9. 12 CFR Appendix A to Part 332 - Model Privacy Form

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... common privacy notice, to meet the content requirements of the privacy notice and opt-out notice set... layout, content, format, style, pagination, and shading. Institutions seeking to obtain the safe harbor... the word “member” whenever it appears in the model form, as appropriate. 2. The Contents of the...

  10. 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)...

  11. 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.

  12. 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...

  13. 12 CFR Appendix B to Part 230 - Model Clauses and Sample Forms

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 3 2010-01-01 2010-01-01 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...

  14. 12 CFR Appendix B to Part 1022 - Model Notices of Furnishing Negative Information

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 8 2012-01-01 2012-01-01 false Model Notices of Furnishing Negative Information B Appendix B to Part 1022 Banks and Banking BUREAU OF CONSUMER FINANCIAL PROTECTION FAIR CREDIT REPORTING (REGULATION V) Pt. 1022, App. B Appendix B to Part 1022—Model Notices of Furnishing...

  15. 12 CFR Appendix B to Part 1022 - Model Notices of Furnishing Negative Information

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 8 2013-01-01 2013-01-01 false Model Notices of Furnishing Negative Information B Appendix B to Part 1022 Banks and Banking BUREAU OF CONSUMER FINANCIAL PROTECTION FAIR CREDIT REPORTING (REGULATION V) Pt. 1022, App. B Appendix B to Part 1022—Model Notices of Furnishing...

  16. 12 CFR Appendix B to Part 1022 - Model Notices of Furnishing Negative Information

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 8 2014-01-01 2014-01-01 false Model Notices of Furnishing Negative Information B Appendix B to Part 1022 Banks and Banking BUREAU OF CONSUMER FINANCIAL PROTECTION FAIR CREDIT REPORTING (REGULATION V) Pt. 1022, App. B Appendix B to Part 1022—Model Notices of Furnishing...

  17. 12 CFR Appendix B to Part 222 - Model Notices of Furnishing Negative Information

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 3 2010-01-01 2010-01-01 false Model Notices of Furnishing Negative Information B Appendix B to Part 222 Banks and Banking FEDERAL RESERVE SYSTEM (CONTINUED) BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM FAIR CREDIT REPORTING (REGULATION V) Pt. 222, App. B Appendix B to Part 222—Model Notices of Furnishing...

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  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. 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))...

  15. 12 CFR Appendix B to Part 230 - Model Clauses and Sample Forms

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 4 2013-01-01 2013-01-01 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))...

  16. 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))...

  17. 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...

  18. 12 CFR Appendix C to Part 239 - Mutual Holding Company Model Bylaws

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 4 2013-01-01 2013-01-01 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...

  19. 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...

  20. 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.

  1. 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.

  2. 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...

  3. 40 CFR Appendix W to Part 51 - Guideline on Air Quality Models

    Code of Federal Regulations, 2010 CFR

    2008-07-01

    ... 40 Protection of Environment 2 2008-07-01 2008-07-01 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...

  4. 40 CFR Appendix W to Part 51 - Guideline on Air Quality Models

    Code of Federal Regulations, 2010 CFR

    2004-07-01

    ... 40 Protection of Environment 2 2004-07-01 2004-07-01 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...

  5. 40 CFR Appendix W to Part 51 - Guideline on Air Quality Models

    Code of Federal Regulations, 2010 CFR

    2009-07-01

    ... 40 Protection of Environment 2 2009-07-01 2009-07-01 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...

  6. 40 CFR Appendix W to Part 51 - Guideline on Air Quality Models

    Code of Federal Regulations, 2010 CFR

    2015-07-01

    ... 40 Protection of Environment 2 2015-07-01 2015-07-01 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...

  7. 40 CFR Appendix W to Part 51 - Guideline on Air Quality Models

    Code of Federal Regulations, 2010 CFR

    2005-07-01

    ... 40 Protection of Environment 2 2005-07-01 2005-07-01 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...

  8. 40 CFR Appendix W to Part 51 - Guideline on Air Quality Models

    Code of Federal Regulations, 2010 CFR

    2016-07-01

    ... 40 Protection of Environment 2 2016-07-01 2016-07-01 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...

  9. 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...

  10. 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...

  11. 40 CFR Appendix W to Part 51 - Guideline on Air Quality Models

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 2 2013-07-01 2013-07-01 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...

  12. 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

  13. 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.

  14. 12 CFR Appendix H to Part 226 - Closed-End Model Forms and Clauses

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... RESERVE SYSTEM TRUTH IN LENDING (REGULATION Z) Pt. 226, App. H Appendix H to Part 226—Closed-End Model... new Truth in Lending disclosures; or (3) the date you received this notice of your right to cancel....

  15. A diferrous dithiolate as a model of the elusive H(ox)(inact) state of the [FeFe] hydrogenases: an electrochemical and theoretical dissection of its redox chemistry.

    PubMed

    Chouffai, Dounia; Capon, Jean-François; De Gioia, Luca; Pétillon, François Y; Schollhammer, Philippe; Talarmin, Jean; Zampella, Giuseppe

    2015-01-05

    The reduction of the Fe(II)Fe(II) complex [Fe2(CO)2{P(OMe)3}2(κ(2)-IMe-CH2-IMe)(μ-CO)(μ-pdt)](2+) (2P(2+); pdt = S(CH2)3S), which is a synthetic model of the H cluster of the [FeFe] hydrogenases in its inactive state, has been investigated electrochemically and theoretically (by density functional theory, DFT) in order to determine the mechanisms, intermediates, and products of the related processes. The electrochemical reduction of 2P(2+) occurs according to an ECE-type reaction where the intervening chemical step is the loss of one P(OMe)3 ligand. This outcome, which is based on cyclic voltammetric experiments, is strongly supported by DFT calculations that provide additional information on the intermediates and the energetics of the reactions involved. The electrochemical reoxidation of the neutral product of the reduction follows an EEC process where the chemical step is the binding of P(OMe)3 to a dicationic intermediate. DFT calculations reveal that this intermediate has an unusual geometry wherein one of the two C-H bonds of a side methylene from the pdt group forms an agostic interaction with one Fe center. This interaction is crucial to stabilize the 32e(-) diferrous center and concomitantly to preserve Fe(II) from binding of weakly coordinating species. Nonetheless, it could be displaced by a relatively stronger electron donor such as H2, which could be relevant for the design of new oxidation catalysts.

  16. AERMOD: A DISPERSION MODEL FOR INDUSTRIAL SOURCE APPLICATIONS PART II: MODEL PERFORMANCE AGAINST 17 FIELD STUDY DATABASES

    EPA Science Inventory

    The formulations of the AMS/EPA Regulatory Model Improvement Committee's applied air dispersion model (AERMOD) are described. This is the second in a series of three articles. Part I describes the model's methods for characterizing the atmospheric boundary layer and complex ter...

  17. Observed and modeled seasonal trends in dissolved and particulate Cu, Fe, Mn, and Zn in a mining-impacted stream.

    PubMed

    Butler, Barbara A; Ranville, James F; Ross, Philippe E

    2008-06-01

    North Fork Clear Creek (NFCC) in Colorado, an acid-mine drainage (AMD) impacted stream, was chosen to examine the distribution of dissolved and particulate Cu, Fe, Mn, and Zn in the water column, with respect to seasonal hydrologic controls. NFCC is a high-gradient stream with discharge directly related to snowmelt and strong seasonal storms. Additionally, conditions in the stream cause rapid precipitation of large amounts of hydrous iron oxides (HFO) that sequester metals. Because AMD-impacted systems are complex, geochemical modeling may assist with predictions and/or confirmations of processes occurring in these environments. This research used Visual-MINTEQ to determine if field data collected over a two and one-half year study would be well represented by modeling with a currently existing model, while limiting the number of processes modeled and without modifications to the existing model's parameters. Observed distributions between dissolved and particulate phases in the water column varied greatly among the metals, with average dissolved fractions being >90% for Mn, approximately 75% for Zn, approximately 30% for Cu, and <10% for Fe. A strong seasonal trend was observed for the metals predominantly in the dissolved phase (Mn and Zn), with increasing concentrations during base-flow conditions and decreasing concentrations during spring-runoff. This trend was less obvious for Cu and Fe. Within hydrologic seasons, storm events significantly influenced in-stream metals concentrations. The most simplified modeling, using solely sorption to HFO, gave predicted percentage particulate Cu results for most samples to within a factor of two of the measured values, but modeling data were biased toward over-prediction. About one-half of the percentage particulate Zn data comparisons fell within a factor of two, with the remaining data being under-predicted. Slightly more complex modeling, which included dissolved organic carbon (DOC) as a solution phase ligand

  18. A General Reversible Hereditary Constitutive Model. Part 2; Application to a Titanium Alloy

    NASA Technical Reports Server (NTRS)

    Arnold, S. M.; Saleeb, A. F.; Castelli, M. G.

    1997-01-01

    Given the mathematical framework and specific viscoelastic model in Part 1 our primary goal in this second part is focused on model characterization and assessment for the specific titanium alloy, TIMETAL 21S. The model is motivated by experimental evidence suggesting the presence of significant rate/time effects in the so-called quasilinear, reversible, material response range. An explanation of the various experiments performed and their corresponding results are also included. Finally, model correlations and predictions are presented for a wide temperature range.

  19. Chemical modeling of backfill composed of quartz sand, lime and an Fe-phase

    SciTech Connect

    Meike, A.; Glassley, W.E.

    1997-01-01

    The area adjacent to the waste package is an important component of the engineered barrier system in a high level radioactive waste repository. The combination of lime, quartz sand, and a phase containing reduced iron is investigated whether it can achieve reduction of oxygen in the waste emplacement drift (thereby reducin corrosion rates) and increase the pH. The simulations conducted to date have examined the following backfill options: Fe metal only, Fe metal and lime, and iron metal/lime/quartz sand in equal volume ratios. Each option was simulated under two environments: limited and unlimited air exchange with the atmosphere. Results suggest that the most important variable during the process of chemical conditioning is the amount of air exchange that occurs in the emplacement drift. The desired chemical conditioing (both oxidation potential and pH) will be far less effective in an emplacement that experiences an unlimited exchange of air with the atmosphere.

  20. Modeling of the Site Preference in Ternary B2-Ordered Ni-Al-Fe Alloys

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo H.; Khalil, Joseph; Noebe, Ronald D.

    2002-01-01

    The underlying equilibrium structure, site substitution behavior, and lattice parameter of ternary Ni-Fe-Al alloys are determined via Monte Carlo-Metropolis computer simulations and analytical calculations using the BFS method for alloys for the energetics. As a result of the theoretical calculations presented, a simple approach based on the energetics of small atomic clusters is introduced to explain the observed site preference schemes.

  1. Preparation of Non-Heme {FeNO}7 Models of Cysteine Dioxygenase: Sulfur Versus Nitrogen Ligation and Photorelease of Nitric Oxide

    PubMed Central

    McQuilken, Alison C.; Ha, Yang; Sutherlin, Kyle D.; Siegler, Maxime A.; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.; Jameson, Guy N. L.; Goldberg, David P.

    2013-01-01

    The synthesis and spectroscopic characterization of [Fe(NO)(N3PyS)]BF4 (3) is presented, the first structural and electronic model of NO-bound cysteine dioxygenase (CDO). The nearly isostructural all-N-donor analog [Fe(NO)(N4Py)](BF4)2 (4) was also prepared, and comparisons of 3 and 4 provide insight regarding the influence of S versus N ligation in {FeNO}7 species. One key difference occurs upon photoirradiation, which causes the fully reversible release of NO from 3, but not from 4. PMID:24040838

  2. Radiation tolerance of neutron-irradiated model Fe-Cr-Al alloys

    DOE PAGES

    Field, Kevin G.; Hu, Xunxiang; Littrell, Kenneth C.; ...

    2015-07-14

    The Fe Cr Al alloy system has the potential to form an important class of enhanced accident-tolerant cladding materials in the nuclear power industry owing to the alloy system's higher oxidation resistance in high-temperature steam environments compared with traditional zirconium-based alloys. However, radiation tolerance of Fe Cr Al alloys has not been fully established. In this study, a series of Fe Cr Al alloys with 10 18 wt % Cr and 2.9 4.9 wt % Al were neutron irradiated at 382 C to 1.8 dpa to investigate the irradiation-induced microstructural and mechanical property evolution as a function of alloy composition.more » Dislocation loops with Burgers vector of a/2 111 and a 100 were detected and quantified. Results indicate precipitation of Cr-rich is primarily dependent on the bulk chromium composition. Mechanical testing of sub-size-irradiated tensile specimens indicates the hardening response seen after irradiation is dependent on the bulk chromium composition. Furthermore, a structure property relationship was developed; it indicated that the change in yield strength after irradiation is caused by the formation of these radiation-induced defects and is dominated by the large number density of Cr-rich α' precipitates at sufficiently high chromium contents after irradiation.« less

  3. Radiation tolerance of neutron-irradiated model Fe-Cr-Al alloys

    SciTech Connect

    Field, Kevin G.; Hu, Xunxiang; Littrell, Kenneth C.; Yamamoto, Yukinori; Snead, Lance Lewis

    2015-07-14

    The Fe Cr Al alloy system has the potential to form an important class of enhanced accident-tolerant cladding materials in the nuclear power industry owing to the alloy system's higher oxidation resistance in high-temperature steam environments compared with traditional zirconium-based alloys. However, radiation tolerance of Fe Cr Al alloys has not been fully established. In this study, a series of Fe Cr Al alloys with 10 18 wt % Cr and 2.9 4.9 wt % Al were neutron irradiated at 382 C to 1.8 dpa to investigate the irradiation-induced microstructural and mechanical property evolution as a function of alloy composition. Dislocation loops with Burgers vector of a/2 111 and a 100 were detected and quantified. Results indicate precipitation of Cr-rich is primarily dependent on the bulk chromium composition. Mechanical testing of sub-size-irradiated tensile specimens indicates the hardening response seen after irradiation is dependent on the bulk chromium composition. Furthermore, a structure property relationship was developed; it indicated that the change in yield strength after irradiation is caused by the formation of these radiation-induced defects and is dominated by the large number density of Cr-rich α' precipitates at sufficiently high chromium contents after irradiation.

  4. Mathematical modelling of frequency-dependent hysteresis and energy loss of FeBSiC amorphous alloy

    NASA Astrophysics Data System (ADS)

    Koprivica, Branko; Milovanovic, Alenka; Mitrovic, Nebojsa

    2017-01-01

    The aim of this paper is to present a novel mathematical model of frequency-dependent magnetic hysteresis. The major hysteresis loop in this model is represented by the ascending and descending curve over an arctangent function. The parameters of the hysteresis model have been calculated from a measured hysteresis loop of the FeBSiC amorphous alloy sample. A number of measurements have been performed with this sample at different frequencies of the sinusoidal excitation magnetic field. A variation of the coercive magnetic field with the frequency has been observed and used in the modelling of frequency-dependent hysteresis with the proposed model. A comparison between measured and modelled hysteresis loops has been presented. Additionally, the areas of the obtained hysteresis loops, representing the energy loss per unit volume, have been calculated and the dependence of the energy loss on the frequency is shown. Furthermore, two models of the frequency dependence of the coercivity and two models of the energy loss separation have been used for fitting the experimental and simulation results. The relations between these models and their parameters have been observed and analysed. Also, the relations between parameters of the hysteresis model and the parameters of the energy loss separation models have been analysed and discussed.

  5. A thermodynamic model for di-trioctahedral chlorite from experimental and natural data in the system MgO-FeO-Al2O3-SiO2-H2O: applications to P- T sections and geothermometry

    NASA Astrophysics Data System (ADS)

    Lanari, Pierre; Wagner, Thomas; Vidal, Olivier

    2014-02-01

    We present a new thermodynamic activity-composition model for di-trioctahedral chlorite in the system FeO-MgO-Al2O3-SiO2-H2O that is based on the Holland-Powell internally consistent thermodynamic data set. The model is formulated in terms of four linearly independent end-members, which are amesite, clinochlore, daphnite and sudoite. These account for the most important crystal-chemical substitutions in chlorite, the Fe-Mg, Tschermak and di-trioctahedral substitution. The ideal part of end-member activities is modeled with a mixing-on-site formalism, and non-ideality is described by a macroscopic symmetric (regular) formalism. The symmetric interaction parameters were calibrated using a set of 271 published chlorite analyses for which robust independent temperature estimates are available. In addition, adjustment of the standard state thermodynamic properties of sudoite was required to accurately reproduce experimental brackets involving sudoite. This new model was tested by calculating representative P- T sections for metasediments at low temperatures (<400 °C), in particular sudoite and chlorite bearing metapelites from Crete. Comparison between the calculated mineral assemblages and field data shows that the new model is able to predict the coexistence of chlorite and sudoite at low metamorphic temperatures. The predicted lower limit of the chloritoid stability field is also in better agreement with petrological observations. For practical applications to metamorphic and hydrothermal environments, two new semi-empirical chlorite geothermometers named Chl(1) and Chl(2) were calibrated based on the chlorite + quartz + water equilibrium (2 clinochlore + 3 sudoite = 4 amesite + 4 H2O + 7 quartz). The Chl(1) thermometer requires knowledge of the (Fe3+/ΣFe) ratio in chlorite and predicts correct temperatures for a range of redox conditions. The Chl(2) geothermometer which assumes that all iron in chlorite is ferrous has been applied to partially recrystallized

  6. 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.... 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(b)) B-2—Model Clauses for Change in Terms (Section...

  7. 12 CFR Appendix B to Part 1030 - Model Clauses and Sample Forms

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 8 2012-01-01 2012-01-01 false Model Clauses and Sample Forms B Appendix B to.... 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(b)) B-2—Model Clauses for Change in Terms (Section...

  8. 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... 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 for Account Disclosures (Section 230.4(b)) B-2—Model...

  9. The 57Fe hyperfine interactions in human liver ferritin and its iron-polymaltose analogues: the heterogeneous iron core model

    NASA Astrophysics Data System (ADS)

    Oshtrakh, M. I.; Alenkina, I. V.; Semionkin, V. A.

    2016-12-01

    Human liver ferritin and its iron-polymaltose pharmaceutical analogues Ferrum Lek, Maltofer® and Ferrifol® were studied using Mössbauer spectroscopy at 295 and 90 K. The Mössbauer spectra were fitted on the basis of a new model of heterogeneous iron core structure using five quadrupole doublets. These components were related to the corresponding more or less close-packed iron core layers/regions demonstrating some variations in the 57Fe hyperfine parameters for the studied samples.

  10. Thermohaline Circulation Stability: A Box Model Study. Part II: Coupled Atmosphere-Ocean Model.

    NASA Astrophysics Data System (ADS)

    Lucarini, Valerio; Stone, Peter H.

    2005-02-01

    A thorough analysis of the stability of a coupled version of an interhemispheric three-box model of thermohaline circulation (THC) is presented. This study follows a similarly structured analysis of an uncoupled version of the same model presented in Part I of this paper. The model consists of a northern high-latitude box, a tropical box, and a southern high-latitude box, which can be thought of as corresponding to the northern, tropical, and southern Atlantic Ocean, respectively. This paper examines how the strength of THC changes when the system undergoes forcings representing global warming conditions.Since a coupled model is used, a direct representation of the radiative forcing is possible because the main atmospheric physical processes responsible for freshwater and heat fluxes are formulated separately. Each perturbation to the initial equilibrium is characterized by the total radiative forcing realized, by the rate of increase, and by the north-south asymmetry. Although only weakly asymmetric or symmetric radiative forcings are representative of physically reasonable conditions, general asymmetric forcings are considered in order to get a more complete picture of the mathematical properties of the system. The choice of suitably defined metrics makes it possible to determine the boundary dividing the set of radiative forcing scenarios that lead the system to equilibria characterized by a THC pattern similar to the present one, from those that drive the system to equilibria where the THC is reversed. This paper also considers different choices for the atmospheric transport parameterizations and for the ratio between the high-latitude and tropical radiative forcing. It is generally found that fast forcings are more effective than slow forcings in disrupting the present THC pattern, forcings that are stronger in the northern box are also more effective in destabilizing the system, and very slow forcings do not destabilize the system whatever their asymmetry

  11. Bayesian two-part spatial models for semicontinuous data with application to emergency department expenditures.

    PubMed

    Neelon, Brian; Zhu, Li; Neelon, Sara E Benjamin

    2015-07-01

    In health services research, it is common to encounter semicontinuous data characterized by a point mass at zero and a continuous distribution of positive values. Examples include medical expenditures, in which the zeros represent patients who do not use health services, while the continuous distribution describes the level of expenditures among users. Semicontinuous data are customarily analyzed using two-part mixture models. In the spatial analysis of semicontinuous data, two-part models are especially appealing because they provide a joint picture of how health services utilization and associated expenditures vary across geographic regions. However, when applying these models, careful attention must be paid to distributional choices, as model misspecification can lead to biased and imprecise inferences. This paper introduces a broad class of Bayesian two-part models for the spatial analysis of semicontinuous data. Specific models considered include two-part lognormal, log skew-elliptical, and Bayesian non-parametric models. Multivariate conditionally autoregressive priors are used to link model components and provide spatial smoothing across neighboring regions, resulting in a joint spatial modeling framework for health utilization and expenditures. We develop a fully conjugate Gibbs sampling scheme, leading to efficient posterior computation. We illustrate the approach using data from a recent study of emergency department expenditures.

  12. Transient PVT measurements and model predictions for vessel heat transfer. Part II.

    SciTech Connect

    Felver, Todd G.; Paradiso, Nicholas Joseph; Winters, William S., Jr.; Evans, Gregory Herbert; Rice, Steven F.

    2010-07-01

    Part I of this report focused on the acquisition and presentation of transient PVT data sets that can be used to validate gas transfer models. Here in Part II we focus primarily on describing models and validating these models using the data sets. Our models are intended to describe the high speed transport of compressible gases in arbitrary arrangements of vessels, tubing, valving and flow branches. Our models fall into three categories: (1) network flow models in which flow paths are modeled as one-dimensional flow and vessels are modeled as single control volumes, (2) CFD (Computational Fluid Dynamics) models in which flow in and between vessels is modeled in three dimensions and (3) coupled network/CFD models in which vessels are modeled using CFD and flows between vessels are modeled using a network flow code. In our work we utilized NETFLOW as our network flow code and FUEGO for our CFD code. Since network flow models lack three-dimensional resolution, correlations for heat transfer and tube frictional pressure drop are required to resolve important physics not being captured by the model. Here we describe how vessel heat transfer correlations were improved using the data and present direct model-data comparisons for all tests documented in Part I. Our results show that our network flow models have been substantially improved. The CFD modeling presented here describes the complex nature of vessel heat transfer and for the first time demonstrates that flow and heat transfer in vessels can be modeled directly without the need for correlations.

  13. Dispersive coupled-channels optical-model potential with soft-rotator couplings for Cr, Fe, and Ni isotopes

    NASA Astrophysics Data System (ADS)

    Li, Rui; Sun, Weili; Soukhovitskiĩ, E. Sh.; Quesada, J. M.; Capote, R.

    2013-05-01

    An approximate Lane-consistent dispersive coupled-channels optical potential is derived that describes nucleon-induced reactions on even iron isotopes. Realistic saturated couplings for 54,56,58Fe nuclei are built using nuclear wave functions of the soft-rotator model with the Hamiltonian parameters adjusted to reproduce the energy of the low-lying collective levels of these isotopes. E2- and E3-transition probabilities between low-lying collective levels are well reproduced. The comprehensive experimental database used in the fitting process includes all scattering data for neutron and proton scattering up to 200 MeV on iron nuclei. The derived potential is shown to be applicable to Ni and Cr isotopes, assuming the applicability of the soft-rotator model to these nuclei and to the odd 57Fe nucleus within the rigid-rotor model. The approximate Lane consistency of the derived potential is validated by describing the quasielastic (p,n) scattering with excitation of isobaric analog states. Elastic and inelastic analyzing powers for both neutron- and proton-induced reactions are shown to be in good agreement with experimental data, demonstrating the reliability of the derived dispersive spin-orbit potential.

  14. Experimental and molecular modeling studies of the interaction of the polypyridyl Fe(II) and Fe(III) complexes with DNA and BSA

    NASA Astrophysics Data System (ADS)

    Behnamfar, Mohammad Taghi; Hadadzadeh, Hassan; Simpson, Jim; Darabi, Farivash; Shahpiri, Azar; Khayamian, Taghi; Ebrahimi, Malihe; Amiri Rudbari, Hadi; Salimi, Mona

    2015-01-01

    Two mononuclear iron complexes, [Fe(tppz)2](PF6)2·H2O (1) and Fe(tppz)Cl3·2CHCl3 (2) where tppz is (2,3,5,6-tetra(2-pyridyl)pyrazine), have been synthesized and characterized by elemental analysis, spectroscopic methods (UV-Vis and IR) and single crystal X-ray structure analysis. The interaction of (1) as the nitrate salt ([Fe(tppz)2](NO3)2) with calf-thymus DNA (CT-DNA) has been monitored by UV-Vis spectroscopy, competitive fluorescence titration, circular dichroism (CD), voltammetric techniques, viscosity measurement, and gel electrophoresis. Gel electrophoresis of DNA with [Fe(tppz)2](NO3)2 demonstrated that the complex also has the ability to cleave supercoiled plasmid DNA. The results have indicated that the complex binds to CT-DNA by three binding modes, viz., electrostatic, groove and partial insertion of the pyridyl rings between the base stacks of double-stranded DNA. Molecular docking of [Fe(tppz)2](NO3)2 with the DNA sequence d(ACCGACGTCGGT)2 suggests the complex fits into the major groove. The water-insoluble complex (2) can catalyze the cleavage of BSA at 40 °C. There are no reports of the catalytic effect of polypyridyl metal complexes on the BSA cleavage. Molecular docking of (2) with BSA suggests that, when the chloro ligands in the axial positions are replaced by water molecules, the BSA can interact with the Fe(III) complex more easily.

  15. Automatic pole-like object modeling via 3D part-based analysis of point cloud

    NASA Astrophysics Data System (ADS)

    He, Liu; Yang, Haoxiang; Huang, Yuchun

    2016-10-01

    Pole-like objects, including trees, lampposts and traffic signs, are indispensable part of urban infrastructure. With the advance of vehicle-based laser scanning (VLS), massive point cloud of roadside urban areas becomes applied in 3D digital city modeling. Based on the property that different pole-like objects have various canopy parts and similar trunk parts, this paper proposed the 3D part-based shape analysis to robustly extract, identify and model the pole-like objects. The proposed method includes: 3D clustering and recognition of trunks, voxel growing and part-based 3D modeling. After preprocessing, the trunk center is identified as the point that has local density peak and the largest minimum inter-cluster distance. Starting from the trunk centers, the remaining points are iteratively clustered to the same centers of their nearest point with higher density. To eliminate the noisy points, cluster border is refined by trimming boundary outliers. Then, candidate trunks are extracted based on the clustering results in three orthogonal planes by shape analysis. Voxel growing obtains the completed pole-like objects regardless of overlaying. Finally, entire trunk, branch and crown part are analyzed to obtain seven feature parameters. These parameters are utilized to model three parts respectively and get signal part-assembled 3D model. The proposed method is tested using the VLS-based point cloud of Wuhan University, China. The point cloud includes many kinds of trees, lampposts and other pole-like posters under different occlusions and overlaying. Experimental results show that the proposed method can extract the exact attributes and model the roadside pole-like objects efficiently.

  16. EMGD-FE: an open source graphical user interface for estimating isometric muscle forces in the lower limb using an EMG-driven model

    PubMed Central

    2014-01-01

    Background This paper describes the “EMG Driven Force Estimator (EMGD-FE)”, a Matlab® graphical user interface (GUI) application that estimates skeletal muscle forces from electromyography (EMG) signals. Muscle forces are obtained by numerically integrating a system of ordinary differential equations (ODEs) that simulates Hill-type muscle dynamics and that utilises EMG signals as input. In the current version, the GUI can estimate the forces of lower limb muscles executing isometric contractions. Muscles from other parts of the body can be tested as well, although no default values for model parameters are provided. To achieve accurate evaluations, EMG collection is performed simultaneously with torque measurement from a dynamometer. The computer application guides the user, step-by-step, to pre-process the raw EMG signals, create inputs for the muscle model, numerically integrate the ODEs and analyse the results. Results An example of the application’s functions is presented using the quadriceps femoris muscle. Individual muscle force estimations for the four components as well the knee isometric torque are shown. Conclusions The proposed GUI can estimate individual muscle forces from EMG signals of skeletal muscles. The estimation accuracy depends on several factors, including signal collection and modelling hypothesis issues. PMID:24708668

  17. Prioritizing the purchase of spare parts using an approximate reasoning models.

    SciTech Connect

    Eisenhawer, S. W.; Bott, T. F.; Jackson, J. W.

    2001-01-01

    The complexity of a spare parts prioritization model should be consonant with the amount and quality of data available to populate it. When production processes are new and the reliability database is sparse and represents primarily expert knowledge, an approximate reasoning (AR) based model is appropriate. AR models are designed to emulate the inferential processes used by experts in making judgments. We have designed and tested such a model for the planned component production process for nuclear weapons at Los Alamos National Laboratory. The model successfully represents the experts knowledge concerning the frequency and consequences of a part failure. The use of linguistic variables provides an adaptable format for eliciting this knowledge and providing a consistent brisis for valuing the effect on production of different parts. Ranking the parts for inclusion in a spare parts inventory is a straightforward transformation of the AR output. The basis for this ranking is directly traceable to the elicitation results. AR-based models are well-suited to prioritization problems with these characteristics.

  18. A 2D FE model of the heart demonstrates the role of the pericardium in ventricular deformation.

    PubMed

    Gibbons Kroeker, Carol A; Adeeb, Samer; Tyberg, John V; Shrive, Nigel G

    2006-11-01

    During pulmonary artery constriction (PAC), an experimental model of acute right ventricular (RV) pressure overload, the interventricular septum flattens and inverts. Finite element (FE) analysis has shown that the septum is subject to axial compression and bending when so deformed. This study examines the effects of acute PAC on the left ventricular (LV) free wall and the role the pericardium may play in these effects. In eight open-chest anesthetized dogs, LV, RV, aortic, and pericardial pressures were recorded under control conditions and with PAC. Model dimensions were derived from two-dimensional echocardiography minor-axis images of the heart. At control (pericardium closed), FE analysis showed that the septum was concave to the LV; stresses in the LV, RV, and septum were low; and the pericardium was subject to circumferential tension. With PAC, RV end-diastolic pressure exceeded LV pressure and the septum inverted. Compressive stresses developed circumferentially in the septum out to the RV insertion points, forming an arch-like pattern. Sharp bending occurred near the insertion points, accompanied by flattening of the LV free wall. With the pericardium open, the deformations and stresses were different. The RV became much larger, especially with PAC. With PAC, the arch-like circumferential stresses still developed in the septum, but their magnitudes were reduced, compared with the pericardium-closed case. There was no free wall inversion and flattening was less. From these FE results, the pericardium has a significant influence on the structural behavior of the septum and the LV and RV free walls. Furthermore, the deformation of the heart is dependent on whether the pericardium is open or closed.

  19. A Physics-Based Crystallographic Modeling Framework for Describing the Thermal Creep Behavior of Fe-Cr Alloys

    NASA Astrophysics Data System (ADS)

    Wen, W.; Capolungo, L.; Patra, A.; Tomé, C. N.

    2017-02-01

    In this work, a physics-based thermal creep model is developed based on the understanding of the microstructure in Fe-Cr alloys. This model is associated with a transition state theory-based framework that considers the distribution of internal stresses at sub-material point level. The thermally activated dislocation glide and climb mechanisms are coupled in the obstacle-bypass processes for both dislocation and precipitate-type barriers. A kinetic law is proposed to track the dislocation densities evolution in the subgrain interior and in the cell wall. The predicted results show that this model, embedded in the visco-plastic self-consistent framework, captures well the creep behaviors for primary and steady-state stages under various loading conditions. The roles of the mechanisms involved are also discussed.

  20. Thermodynamical Properties of 56Fe

    SciTech Connect

    Tavukcu, E; Becker, J A; Bernstein, L A; Garrett, P E; Guttormsen, M; Mitchell, G E; Rekstad, J; Schiller, A; Siem, S; Voinov, A; Younes, W

    2002-08-30

    Average nuclear level densities close to the nuclear binding energy in {sup 56}Fe and {sup 57}Fe are extracted from primary {gamma}-ray spectra. Thermal properties of {sup 56}Fe are studied within the statistical canonical ensemble. The experimental heat capacity is compared with the theoretical heat capacity calculated within the shell model Monte Carlo approach.

  1. 12 CFR Appendix B to Part 1030 - Model Clauses and Sample Forms

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    .... 1030, App. B Appendix B to Part 1030—Model Clauses and Sample Forms Table of Contents B-1—Model Clauses.... This method applies a daily periodic rate to the principal in the account each day. (ii) Average Daily... applies a periodic rate to the average daily balance in the account for the period. The average...

  2. 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.... 1030, App. B Appendix B to Part 1030—Model Clauses and Sample Forms 1. Modifications. Institutions that.... Institutions may use inserts to a document (see Sample Form B-4) or fill-in blanks (see Sample Forms B-5,...

  3. 42 CFR Appendix to Part 54a - Model Notice of Individuals Receiving Substance Abuse Services

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ..., ET SEQ., FOR SUBSTANCE ABUSE PREVENTION AND TREATMENT SERVICES Pt. 54a, App. Appendix to Part 54a—Model Notice of Individuals Receiving Substance Abuse Services Model Notice to Individuals Receiving Substance Abuse Services No provider of substance abuse services receiving Federal funds from the...

  4. 42 CFR Appendix to Part 54a - Model Notice of Individuals Receiving Substance Abuse Services

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ..., et seq., FOR SUBSTANCE ABUSE PREVENTION AND TREATMENT SERVICES Pt. 54a, App. Appendix to Part 54a—Model Notice of Individuals Receiving Substance Abuse Services Model Notice to Individuals Receiving Substance Abuse Services No provider of substance abuse services receiving Federal funds from the...

  5. 42 CFR Appendix to Part 54a - Model Notice of Individuals Receiving Substance Abuse Services

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ..., ET SEQ., FOR SUBSTANCE ABUSE PREVENTION AND TREATMENT SERVICES Pt. 54a, App. Appendix to Part 54a—Model Notice of Individuals Receiving Substance Abuse Services Model Notice to Individuals Receiving Substance Abuse Services No provider of substance abuse services receiving Federal funds from the...

  6. 42 CFR Appendix to Part 54a - Model Notice of Individuals Receiving Substance Abuse Services

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ..., et seq., FOR SUBSTANCE ABUSE PREVENTION AND TREATMENT SERVICES Pt. 54a, App. Appendix to Part 54a—Model Notice of Individuals Receiving Substance Abuse Services Model Notice to Individuals Receiving Substance Abuse Services No provider of substance abuse services receiving Federal funds from the...

  7. 42 CFR Appendix to Part 54a - Model Notice of Individuals Receiving Substance Abuse Services

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ..., ET SEQ., FOR SUBSTANCE ABUSE PREVENTION AND TREATMENT SERVICES Pt. 54a, App. Appendix to Part 54a—Model Notice of Individuals Receiving Substance Abuse Services Model Notice to Individuals Receiving Substance Abuse Services No provider of substance abuse services receiving Federal funds from the...

  8. 12 CFR Appendix A to Part 239 - Mutual Holding Company Model Charter

    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 Charter A Appendix... RESERVE SYSTEM (CONTINUED) MUTUAL HOLDING COMPANIES (REGULATION MM) Pt. 239, App. A Appendix A to Part 239—Mutual Holding Company Model Charter FEDERAL MUTUAL HOLDING COMPANY CHARTER Section 1: Corporate...

  9. 12 CFR >appendix A to Part 239 - Mutual Holding Company Model Charter

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 4 2013-01-01 2013-01-01 false Mutual Holding Company Model Charter A... FEDERAL RESERVE SYSTEM (CONTINUED) MUTUAL HOLDING COMPANIES (REGULATION MM) Pt. 239, App. A >Appendix A to Part 239—Mutual Holding Company Model Charter FEDERAL MUTUAL HOLDING COMPANY CHARTER Section...

  10. 12 CFR Appendix A to Part 239 - Mutual Holding Company Model Charter

    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 Charter A Appendix... RESERVE SYSTEM (CONTINUED) MUTUAL HOLDING COMPANIES (REGULATION MM) Pt. 239, App. A Appendix A to Part 239—Mutual Holding Company Model Charter FEDERAL MUTUAL HOLDING COMPANY CHARTER Section 1: Corporate...

  11. Centrifugal Modelling of Soil Structures. Part III. The Stability of River Banks and Flood Embankments.

    DTIC Science & Technology

    1978-10-01

    CENTRIFUGAL MODELLING OF SOIL STRUCTURES. PART I1. THE STARILI--ETC(U) OCT T8 C J PADFIELD. A N SCHOFIELD DA-ERO-76GO-00U C L A S IF I E n N L...ASIIIIIIIII E]lllllEEEEEEE mEEEEEEmhhEEEE EEEEEEEEmhhEEI HhIL~ 222 LEVELA!>1 ; CENTRIFUGAL MODELLING OF SOIL STRUCTURES PART III THE STABILITY OF RIVER...8217WM 1. R NUMBER GOVI ACCESSION NO). 3. R ~CI PIENT . CATALOG NUMNL H .. PERIODCO RED Centrifugal Modelling of soil StructuresPrt = Final Technical The

  12. A multiscale MD–FE model of diffusion in composite media with internal surface interaction based on numerical homogenization procedure

    PubMed Central

    Kojic, M.; Milosevic, M.; Kojic, N.; Kim, K.; Ferrari, M.; Ziemys, A.

    2014-01-01

    Mass transport by diffusion within composite materials may depend not only on internal microstructural geometry, but also on the chemical interactions between the transported substance and the material of the microstructure. Retrospectively, there is a gap in methods and theory to connect material microstructure properties with macroscale continuum diffusion characteristics. Here we present a new hierarchical multiscale model for diffusion within composite materials that couples material microstructural geometry and interactions between diffusing particles and the material matrix. This model, which bridges molecular dynamics (MD) and the finite element (FE) method, is employed to construct a continuum diffusion model based on a novel numerical homogenization procedure. The procedure is general and robust for evaluating constitutive material parameters of the continuum model. These parameters include the traditional bulk diffusion coefficients and, additionally, the distances from the solid surface accounting for surface interaction effects. We implemented our models to glucose diffusion through the following two geometrical/material configurations: tightly packed silica nanospheres, and a complex fibrous structure surrounding nanospheres. Then, rhodamine 6G diffusion analysis through an aga-rose gel network was performed, followed by a model validation using our experimental results. The microstructural model, numerical homogenization and continuum model offer a new platform for modeling and predicting mass diffusion through complex biological environment and within composite materials that are used in a wide range of applications, like drug delivery and nanoporous catalysts. PMID:24578582

  13. Storm-Water Management Model, Version 4. Part a: user's manual

    SciTech Connect

    Huber, W.C.; Dickinson, R.E.

    1988-06-01

    The EPA Storm-Water Management Model (SWMM) is a comprehensive mathematical model for simulation of urban runoff water quality and quantity in storm and combined sewer systems. All aspects of the urban hydrologic and quality cycles are simulated, including surface and subsurface runoff, transport through the drainage network, storage and treatment. Part A of the two-volume report is an update of the user's manuals issued in 1971, 1975, and 1981. Part B is a user's manual for EXTRAN, a flow-routing model that can be used both as a block of the SWMM package and as an independent model. The SWMM user's manual provides detailed descriptions for program blocks for Runoff, Transport, Storage/Treatment, Combine, Statistics, Rain, Temp and Graph (part of the Executive Block). EXTRAN represents a drainage system as links and nodes, allowing simulation of parallel or looped-pipe networks; weirs, orifices, and pumps; and system surcharges.

  14. Single-Crystal 57Fe Q-Band ENDOR Study of the 4 Iron-4 Sulfur Cluster in its Reduced [4Fe-4S] 1+ State

    NASA Astrophysics Data System (ADS)

    Moriaud, Fabrice; Gambarelli, Serge; Lamotte, Bernard; Mouesca, Jean-Marie

    2001-12-01

    57Fe Q-band ENDOR has been used to study the [4Fe-4S]1+ state created by γ irradiation of single crystals of the synthetic model compound [N(C2H5)4]2[Fe4S4(SCH2C6H5)4] enriched in 57Fe. This compound is an excellent biomimetic model of the active sites of many 4 iron-4 sulfur proteins, enabling detailed and systematic studies of its oxidized [4Fe-4S]3+ and reduced [4Fe-4S]1+ paramagnetic states. Taking advantage of the fact that Q-band ENDOR, in contrast with X-Band ENDOR, allows for a very good separation of the 57Fe transitions from those of the protons, the complete hyperfine tensors of the four iron atoms for the [4Fe-4S]1+ species has been measured with precision. For each iron atom, the electron orbital and electron spin isotropic contributions have been determined separately. Moreover, it is remarkable that two 57Fe hyperfine tensors attributed to the ferrous pair of iron atoms are very different. In effect, one tensor presents a much larger anisotropic part and a much smaller isotropic part than those of the other. This difference has been interpreted in terms of a differential electron orbital hyperfine interaction among the two ferrous ions.

  15. Modelling grain growth in the presence of Zener drag: application for Fe-3% Si

    NASA Astrophysics Data System (ADS)

    Maazi, N.; Rouag, N.

    2001-09-01

    The presence of AlN and MnS inhibitors in Fe-3%Si sheets, grade Hi-B, permits the development of Goss texture by the sudden and rapid growth of small grains possessing a {110}<001> orientation. This behaviour is not in good agreement with the classical laws of secondary recrystallization. In the present study, first the minimum critical radius of the grain which is susceptible to growth is determined in relation to orientation and grain size neighbourhood. Moreover, the necessity to define a maximum critical radius for the neighbourhood is established. Consideration of these two radii permits the exploration of possible growth sequences for small grains.

  16. Cross-sectional neck response of a total human body FE model during simulated frontal and side automobile impacts.

    PubMed

    White, Nicholas A; Moreno, Daniel P; Gayzik, F Scott; Stitzel, Joel D

    2015-01-01

    Human body finite element (FE) models are beginning to play a more prevalent role in the advancement of automotive safety. A methodology has been developed to evaluate neck response at multiple levels in a human body FE model during simulated automotive impacts. Three different impact scenarios were simulated: a frontal impact of a belted driver with airbag deployment, a frontal impact of a belted passenger without airbag deployment and an unbelted side impact sled test. Cross sections were created at each vertebral level of the cervical spine to calculate the force and moment contributions of different anatomical components of the neck. Adjacent level axial force ratios varied between 0.74 and 1.11 and adjacent level bending moment ratios between 0.55 and 1.15. The present technique is ideal for comparing neck forces and moments to existing injury threshold values, calculating injury criteria and for better understanding the biomechanical mechanisms of neck injury and load sharing during sub-injurious and injurious loading.

  17. Report on fundamental modeling of irradiation-induced swelling and creep in FeCrAl alloys

    SciTech Connect

    Kohnert, Aaron A.; Dasgupta, Dwaipayan; Wirth, Brian; Linton, Kory D.

    2016-09-23

    In order to improve the accident tolerance of light water reactor (LWR) fuel, alternative cladding materials have been proposed to replace zirconium (Zr)-based alloys. Of these materials, there is a particular focus on iron-chromium-aluminum (FeCrAl) alloys due to much slower oxidation kinetics in high-temperature steam than Zr-alloys. This should decrease the energy release due to oxidation and allow the cladding to remain integral longer in the presence of high temperature steam, making accident mitigation more likely. As a continuation of the development for these alloys, the material response must be demonstrated to provide suitable radiation stability, in order to ensure that there will not be significant dimensional changes (e.g., swelling), as well as quantifying the radiation hardening and radiation creep behavior. In this report, we describe the use of cluster dynamics modeling to evaluate the defect physics and damage accumulation behavior of FeCrAl alloys subjected to neutron irradiation, with a particular focus on irradiation-induced swelling and defect fluxes to dislocations that are required to model irradiation creep behavior.

  18. Growth of FePt encapsulated carbon nanotubes by thermal chemical vapor deposition

    SciTech Connect

    Fujiwara, Yuji Kaneko, Tetsuya; Hori, Kenta; Takase, Sho; Sato, Hideki; Maeda, Kohji; Kobayashi, Tadashi; Kato, Takeshi; Iwata, Satoshi; Jimbo, Mutsuko

    2014-03-15

    FePt encapsulated carbon nanotubes (CNTs) were grown by thermal chemical vapor deposition using an Fe/Pt bilayer catalyst. The CNTs were grown according to the base growth model. Selected area electron diffraction results revealed that the encapsulated particles were A1-FePt, L1{sub 0}-FePt, and Fe{sub 3}PtC. The crystal structures of particles found at the root parts of CNTs were not able to be identified, however. The layered structure of catalytic films seemed to be responsible for the difference in Pt content between particles found at tip and root parts of CNTs. Approximately 60% of CNTs grown at 800 °C had particles at their tip parts, compared to only 30% when the growth temperature was 700 °C, indicating that higher process temperatures promote particle encapsulation in CNTs.

  19. Model Simulation of Ionosphere Electron Density with Dynamic Transportation and Mechanism of Sporadic E Layers in Lower Part of Ionosphere

    NASA Astrophysics Data System (ADS)

    Lin, Y. C.; Chu, Y. H.

    2015-12-01

    There are many physical theories responsible for explanation the generation mechanism of sporadic E (Es) plasma irregularities. In middle latitude, it's generally believed that sporadic E layers occur in vertical ion convergent areas driven by horizontal neutral wind shear. The sporadic E layers appear characteristic of abundant metallic ion species (i.e., Fe+, Mg+, Na+), that lifetime are longer than molecular ions by a factor of several orders, have been demonstrated by rocket-borne mass spectrometric measurements. On the basic of the GPS Radio Occultation (RO), using the scintillations of the GPS signal-to-noise ratio and intense fluctuation of excess phase, the global and seasonal sporadic E layers occurrence rates could be retrieved. In our previous study we found there is averaged 10 kilometers shift in height between the COSMIC-retrieved sporadic E layer occurrence rate and the sporadic E occurrence rate modeled from considering the convergence/divergence of Fe+ vertical flux. There are many reasons that maybe result in the altitude differences, e.g., tidal wind with phase shift, electric field driven force, iron species distributions. In this research, the quantitative analyses for electric field drives Es layers translations in vertical direction are presented. The tidal wind driven sporadic E layers have been simulating by modeling several nonmetallic ions (O+(4S), O+(2D), O+(2p), N+, N2+, O2+, NO+) and metallic ions (Fe+, FeO2+, FeN2+, FeO+) with wind shear transportation. The simulation result shows the Fe+ particles accumulate at zonal wind shear convergent regions and form the thin sporadic E layers. With the electric field taking into account, the whole shape of sporadic E layers vertical shift 2~5 km that depending on what magnitude and direction of electric field is added.

  20. Radiation leukemogenesis in mice: loss of PU.1 on chromosome 2 in CBA and C57BL/6 mice after irradiation with 1 GeV/nucleon 56Fe ions, X rays or gamma rays. Part I. Experimental observations.

    PubMed

    Peng, Yuanlin; Brown, Natalie; Finnon, Rosemary; Warner, Christy L; Liu, Xianan; Genik, Paula C; Callan, Matthew A; Ray, F Andrew; Borak, Thomas B; Badie, Christophe; Bouffler, Simon D; Ullrich, Robert L; Bedford, Joel S; Weil, Michael M

    2009-04-01

    Since deletion of the PU.1 gene on chromosome 2 is a crucial acute myeloid leukemia (AML) initiating step in the mouse model, we quantified PU.1 deleted cells in the bone marrow of gamma-, X- and 56Fe-ion-irradiated mice at various times postirradiation. Although 56Fe ions were initially some two to three times more effective than X or gamma rays in inducing PU.1 deletions, by 1 month postirradiation, the proportions of cells with PU.1 deletions were similar for the HZE particles and the sparsely ionizing radiations. These results indicate that while 56Fe ions are more effective in inducing PU.1 deletions, they are also more effective in causing collateral damage that removes hit cells from the bone marrow. After X, gamma or 56Fe-ion irradiation, AML-resistant C57BL/6 mice have fewer cells with PU.1 deletions than CBA mice, and those cells do not persist in the bone marrow of the C57B6/6 mice. Our findings suggest that quantification of PU.1 deleted bone marrow cells 1 month postirradiation can be used as surrogate for the incidence of radiation-induced AML measured in large-scale mouse studies. If so, PU.1 loss could be used to systematically assess the potential leukemogenic effects of other ions and energies in the space radiation environment.

  1. AERMOD: A DISPERSION MODEL FOR INDUSTRIAL SOURCE APPLICATIONS PART I: GENERAL MODEL FORMULATION AND BOUNDARY LAYER CHARACTERIZATION

    EPA Science Inventory

    The formulations of the AMS/EPA Regulatory Model Improvement Committee's applied air dispersion model (AERMOD) as related to the characterization of the planetary boundary layer are described. This is the first in a series of three articles. Part II describes the formulation of...

  2. Synthesis, characterization and application of iron (II, III) oxide (Fe3O4) magnetic nanoparticles in mimic of wound healing model

    NASA Astrophysics Data System (ADS)

    Konyala, Divya

    The research study focused on synthesis, characterization and applications of Fe3O4 core-shelled magnetic nanomaterials. This Fe3O4 magnetic nanomaterials will be prepared by using cost effective and convenient wet-chemistry method and will encapsulated using aqueous extracts of medicinal natural products. Three natural products namely Symplocos racemosa, Picrorhiza kurroa and Butea monosperma used to encapsulate Fe3O 4 MNMs due to their scope to reduce the risk of cancer, improves health, increase energy and enhance the immunity. These three medicinal natural products are synthesize by using water as a solvents to derive its active constituents, which will further used to functionalize the magnetic nanomaterials. The magnetic nanoparticles characterization studies performed using X-ray powder diffraction, Scanning electron microscope, Transmission electron microscope, Ultraviolet-visible spectroscopy, Fourier Transform Infrared spectroscopy (FT-IR) and Magnetic property. Fe3O4 magnetic nanomaterials biological activity was tested on Gram-negative bacteria (Escherichia coli). The results pointed out that, due to the adequate coating of Fe 3O4 (Iron Oxide) core by the medicinal chemical constituents from the natural products, the absorption of Fe3O4 magnetic nanomaterials was not detected in the UV-VIS Spectroscopy. TEM images showed that Fe3O4 coated with natural product extract in core-shelled structure, and the size of the particle ranges from 6 nm to 10 nm. Fourier Transform Infrared spectroscopy (FT-IR) was performed to determine the nature of chemicals present in natural extracts and functionalized Fe3O 4 magnetic nanomaterials. The model of wound healing mimic and antibacterial activity performed on gram-negative (Escherichia coli), indicating steady increasing cell growth after adding Fe3O4 MNMs. It was also found that MNMs synthesized at high temperatures shows less wound healing activity, when compared to MNMs prepared at room temperature due to formation

  3. A defect density-based constitutive crystal plasticity framework for modeling the plastic deformation of Fe-Cr-Al cladding alloys subsequent to irradiation

    SciTech Connect

    Patra, Anirban; Wen, Wei; Martinez Saez, Enrique; Tome, Carlos

    2016-02-05

    It is essential to understand the deformation behavior of these Fe-Cr-Al alloys, in order to be able to develop models for predicting their mechanical response under varied loading conditions. Interaction of dislocations with the radiation-induced defects governs the crystallographic deformation mechanisms. A crystal plasticity framework is employed to model these mechanisms in Fe-Cr-Al alloys. This work builds on a previously developed defect density-based crystal plasticity model for bcc metals and alloys, with necessary modifications made to account for the defect substructure observed in Fe-Cr-Al alloys. The model is implemented in a Visco-Plastic Self Consistent (VPSC) framework, to predict the mechanical behavior under quasi-static loading.

  4. Thermally activated dislocation creep model for primary water stress corrosion cracking of NiCrFe alloys

    SciTech Connect

    Hall, M.M., Jr

    1995-12-31

    There is a growing awareness that awareness that environmentally assisted creep plays an important role in integranular stress corrosion cracking (IGSCC) of NiCrFe alloys in the primary coolant water environment of a pressurized water reactor (PWR). The expected creep mechanism is the thermally activated glide of dislocations. This mode of deformation is favored by the relatively low temperature of PWR operation combined with the large residual stresses that are most often identified as responsible for the SCC failure of plant components. Stress corrosion crack growth rate (CGR) equations that properly reflect the influence of this mechanism of crack tip deformation are required for accurate component life predictions. A phenomenological IGSCC-CGR model, which is based on an apriori assumption that the IGSCC-CGR is controlled by a low temperature dislocation creep mechanism, is developed in this report. Obstacles to dislocation creep include solute atoms such as carbon, which increase the lattice friction force, and forest dislocations, which can be introduced by cold prestrain. Dislocation creep also may be environmentally assisted due to hydrogen absorption at the crack tip. The IGSCC-CGR model developed here is based on an assumption that crack growth occurs by repeated fracture events occurring within an advancing crack-tip creep-fracture zone. Thermal activation parameters for stress corrosion cracking are obtained by fitting the CGR model to IGSCC-CGR data obtained on NiCrFe alloys, Alloy X-750 and Alloy 600. These IGSCC-CGR activation parameters are compared to activation parameters obtained from creep and stress relaxation tests. Recently reported CGR data, which exhibit an activation energy that depends on yield stress and the applied stress intensity factor, are used to benchmark the model. Finally, the effects of matrix carbon concentration, grain boundary carbides and absorbed hydrogen concentration are discussed within context of the model.

  5. Detecting Controller Malfunctions in Electromagnetic Environments. Part 1; Modeling and Estimation of Nominal System Function

    NASA Technical Reports Server (NTRS)

    Weinstein, Bernice

    1999-01-01

    A strategy for detecting control law calculation errors in critical flight control computers during laboratory validation testing is presented. This paper addresses Part I of the detection strategy which involves the use of modeling of the aircraft control laws and the design of Kalman filters to predict the correct control commands. Part II of the strategy which involves the use of the predicted control commands to detect control command errors is presented in the companion paper.

  6. Development of a Rhodobacter capsulatus self-reporting model system for optimizing light-dependent, [FeFe]-hydrogenase-driven H 2 production: A Model System for Optimizing H 2 Production

    DOE PAGES

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

    2016-08-23

    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). 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 methodmore » 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.« less

  7. Hybrid ray-FDTD model for the simulation of the ultrasonic inspection of CFRP parts

    NASA Astrophysics Data System (ADS)

    Jezzine, Karim; Ségur, Damien; Ecault, Romain; Dominguez, Nicolas; Calmon, Pierre

    2017-02-01

    Carbon Fiber Reinforced Polymers (CFRP) are commonly used in structural parts in the aeronautic industry, to reduce the weight of aircraft while maintaining high mechanical performances. Simulation of the ultrasonic inspections of these parts has to face the highly heterogeneous and anisotropic characteristics of these materials. To model the propagation of ultrasound in these composite structures, we propose two complementary approaches. The first one is based on a ray model predicting the propagation of the ultrasound in an anisotropic effective medium obtained from a homogenization of the material. The ray model is designed to deal with possibly curved parts and subsequent continuously varying anisotropic orientations. The second approach is based on the coupling of the ray model, and a finite difference scheme in time domain (FDTD). The ray model handles the ultrasonic propagation between the transducer and the FDTD computation zone that surrounds the composite part. In this way, the computational efficiency is preserved and the ultrasound scattering by the composite structure can be predicted. Inspections of flat or curved composite panels, as well as stiffeners can be performed. The models have been implemented in the CIVA software platform and compared to experiments. We also present an application of the simulation to the performance demonstration of the adaptive inspection technique SAUL (Surface Adaptive Ultrasound).

  8. A Preisach approach to modeling partial phase transitions in the first order magnetocaloric material MnFe(P,As)

    NASA Astrophysics Data System (ADS)

    von Moos, L.; Bahl, C. R. H.; Nielsen, K. K.; Engelbrecht, K.; Küpferling, M.; Basso, V.

    2014-02-01

    Magnetic refrigeration is an emerging technology that could provide energy efficient and environmentally friendly cooling. Magnetocaloric materials in which a structural phase transition is found concurrently with the magnetic phase transition are often termed first order magnetocaloric materials. Such materials are potential candidates for application in magnetic refrigeration devices. However, the first order materials often have adverse properties such as hysteresis, making actual performance troublesome to quantify, a subject not thoroughly studied within this field. Here we investigate the behavior of MnFe(P,As) under partial phase transitions, which is similar to what materials experience in actual magnetic refrigeration devices. Partial phase transition curves, in the absence of a magnetic field, are measured using calorimetry and the experimental results are compared to simulations of a Preisach-type model. We show that this approach is applicable and discuss what experimental data is required to obtain a satisfactory material model.

  9. Synthesis, characterization, and H/D exchange of μ-hydride-containing [FeFe]-hydrogenase subsite models formed by protonation reactions of (μ-TDT)Fe2(CO)4(PMe3)2 (TDT = SCH2SCH2S) with protic acids.

    PubMed

    Song, Li-Cheng; Zhu, An-Guo; Guo, Yuan-Qiang

    2016-03-28

    As [FeFe]-hydrogenase models, the first thiodithiolate (TDT) ligand-containing μ-hydride complexes [(μ-TDT)Fe2(CO)4(PMe3)2(μ-H)](+)Y(-) (2-7, Y = Cl, ClO4, PF6, BF4, CF3CO2, CF3SO3) have been prepared by protonation reactions of (μ-TDT)Fe2(CO)4(PMe3)2 (1) with the corresponding HY acids. While the protonation reactions are monitored by in situ(1)H and (31)P{(1)H} NMR spectroscopy to show the isomer type and stability of 2-7, the structures of the isolated 2-7 are characterized by elemental analysis, spectroscopy and for some of them by X-ray crystallography. Although the H/D exchange of μ-hydride complex 7 (Y = CF3SO3) with D2 or D2O has been proved not to occur under the studied conditions, the H/D exchange of 7 with DCl gives the μ-deuterium complex [(μ-TDT)Fe2(CO)4(PMe3)2(μ-D)](+)[CF3SO3](-) (8) in a nearly quantitative yield. To our knowledge, 8 is the first crystallographically characterized μ-deuterium-containing butterfly [2Fe2S] complex produced by H/D exchange reaction.

  10. Pyrosmalite-(Fe), Fe8Si6O15(OH,Cl)10

    PubMed Central

    Yang, Hexiong; Downs, Robert T.; Yang, Yongbo W.; Allen, Warren H.

    2012-01-01

    Pyrosmalite-(Fe), ideally FeII 8Si6O15(OH,Cl)10 [refined composition in this study: Fe8Si6O15(OH0.814Cl0.186)10·0.45H2O, octa­iron(II) hexa­silicate deca­(chloride/hydroxide) 0.45-hydrate], is a phyllosilicate mineral and a member of the pyrosmalite series (Fe,Mn)8Si6O15(OH,Cl)10, which includes pyrosmalite-(Mn), as well as friedelite and mcgillite, two polytypes of pyrosmalite-(Mn). This study presents the first structure determination of pyrosmalite-(Fe) based on single-crystal X-ray diffraction data from a natural sample from Burguillos del Cerro, Badajos, Spain. Pyrosmalite-(Fe) is isotypic with pyrosmalite-(Mn) and its structure is characterized by a stacking of brucite-type layers of FeO6-octa­hedra alternating with sheets of SiO4 tetra­hedra along [001]. These sheets consist of 12-, six- and four-membered rings of tetra­hedra in a 1:2:3 ratio. In contrast to previous studies on pyrosmalite-(Mn), which all assumed that Cl and one of the four OH-groups occupy the same site, our data on pyrosmalite-(Fe) revealed a split-site structure model with Cl and OH occupying distinct sites. Furthermore, our study appears to suggest the presence of disordered structural water in pyrosmalite-(Fe), consistent with infrared spectroscopic data measured from the same sample. Weak hydrogen bonding between the ordered OH-groups that are part of the brucite-type layers and the terminal silicate O atoms is present. PMID:22259315

  11. Heterogeneous oxidation of Fe(II) on iron oxides in aqueous systems: Identification and controls of Fe(III) product formation

    NASA Astrophysics Data System (ADS)

    Larese-Casanova, Philip; Kappler, Andreas; Haderlein, Stefan B.

    2012-08-01

    The aqueous Fe(II)-oxide Fe(III) system is a reactant for many classes of redox sensitive compounds via an interfacial Fe(II) sorption and electron transfer process. The poorly soluble Fe(III) products formed as a result of contaminant reduction and Fe(II) oxidation on iron oxides may be capable of modifying iron oxide surfaces and affecting subsequent reduction rates of contaminants such as halogenated ethenes or nitroaromatic compounds. The scope of this study was to identify the secondary Fe(III) mineral phases formed after Fe(II) oxidation on common iron oxides during heterogeneous contaminant reduction by directly targeting the secondary minerals using Mössbauer-active isotopes. Fe(III) mineral characterization was performed using 57Fe-Mössbauer spectroscopy, μ-X-ray diffraction, and electron microscopy after oxidation of dissolved 57Fe(II) using nitrobenzenes as a model oxidant in pH-buffered suspensions of 56hematite, 56goethite, 56magnetite, and 56maghemite. Mössbauer spectra confirmed sorbed 57Fe(II) becomes oxidized by the parent 56Fe(III)-oxide sorbent and assimilated as the sorbent oxide prior to any nitrobenzene reduction, consistent with several reports in the literature. In addition to oxide sorbent growth, Fe(II) sorption and oxidation by nitrobenzene result also in the formation of secondary Fe(III) minerals. Goethite formed on three hematite morphologies (rhombohedra, needles, and hexagonal platelets), and acicular needle shapes typical of goethite appeared on the micron-sized hexagonal platelets, at times aligned in 60° orientations on (0 0 1) faces. The proportion of goethite formation on the three hematites was linked to number of surface sites. Only goethite was observed to form on a goethite sorbent. In contrast, lepidocrocite was observed to form on magnetite and maghemite sorbents (consistent with homogeneous Fe(II) oxidation by O2) and assumed spherulite morphologies. All secondary Fe(III) phases were confirmed within

  12. NEAMS-ATF M3 Milestone Report: Literature Review of Modeling of Radiation-Induced Swelling in Fe-Cr-Al Steels

    SciTech Connect

    Bai, Xianming; Biner, Suleyman Bulent; Jiang, Chao

    2015-12-01

    Fe-Cr-Al steels are proposed as accident-tolerant-fuel (ATF) cladding materials in light water reactors due to their excellent oxidation resistance at high temperatures. Currently, the understanding of their performance in reactor environment is still limited. In this review, firstly we reviewed the experimental studies of Fe-Cr-Al based alloys with particular focus on the radiation effects in these alloys. Although limited data are available in literature, several previous and recent experimental studies have shown that Fe-Cr-Al based alloys have very good void swelling resistance at low and moderate irradiation doses but the growth of dislocation loops is very active. Overall, the behavior of radiation damage evolution is similar to that in Fe-Cr ferritic/martensitic alloys. Secondly, we reviewed the rate theory-based modeling methods for modeling the coevolution of voids and dislocation loops in materials under irradiation such as Frenkel pair three-dimensional diffusion model (FP3DM) and cluster dynamics. Finally, we summarized and discussed our review and proposed our future plans for modeling radiation damage in Fe-Cr-Al based alloys.

  13. Development of a model electronic Hamiltonian for understanding electronic relaxation dynamics of [Fe(bpy){sub 3}]{sup 2+} through molecular dynamics simulations

    SciTech Connect

    Iuchi, Satoru; Koga, Nobuaki

    2015-12-31

    A model electronic Hamiltonian of [Fe(bpy){sub 3}]{sup 2+}, which was recently refined for use in molecular dynamics simulations, is reviewed with some additional results. In particular, the quality of the refined model Hamiltonian is examined in terms of the vibrational frequencies and solvation structures of the lowest singlet and quintet states.

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

    SciTech Connect

    Bagus, Paul S.

    2013-01-01

    The theoretical research in this project has been directed toward the interpretation of core-level spectroscopies for systems relevant to the project. For the initial efforts, the focus of our theoretical simulations has been the interpretation of laboratory and synchrotron X-Ray Photoemission Spectra, XPS. In more recent efforts, an increasing emphasis has been placed on developing transparent understandings of X-Ray Adsorption Spectra, XAS . For the XAS, the principal concern is for the near-edge features, either just below or just above, an ionization limit or edge, which are described as Near-Edge X-Ray Adsorption Fine Structure, NEXAFS. In particular, a priority has involved the analysis and interpretation of XPS and NEXAFS spectra, especially of Fe and U systems, as measured by our PNNL collaborators. The overall objective of our theoretical studies is to establish connections between features of the spectra and their origin in the electronic structure of the materials. The efforts for the analysis of XPS have been reviewed in a paper by the PI, C. J. Nelin, and E. S. Ilton from PNNL on “The interpretation of XPS spectra: Insights into materials properties”, Surf. Sci. Reports, 68, 273 (2013). Two materials properties of special interest have been the degree of ionicity and the character of the covalent bonding in a range of oxides formed with transition metal, lanthanide, and actinide cations. Since the systems treated have electrons in open shells, it has been necessary to determine the energetics and the character of the angular momentum coupling of the open shell electrons. In particular, we have established methods for the treatment of the “intermediate coupling” which arises when the system is between the limit of Russell-Saunders multiplets, and the limit of j-j coupling where the spin-orbit splittings of single electrons dominate. A recent paper by the PI, and M. J. Sassi, and K. M. Rosso, (both at PNNL) “Intermediate Coupling For Core

  15. An Introduction to Flow and Transport in Fractal Models of Porous Media: Part II

    NASA Astrophysics Data System (ADS)

    Cai, Jianchao; San José Martínez, Fernando; Martín, Miguel Angel; Hu, Xiangyun

    2015-03-01

    This is the second part of the special issue on fractal geometry and its applications to the modeling of flow and transport in porous media, in which 10 original research articles and one review article are included. Combining to the first part of 11 original research articles, these two issues summarized current research on fractal models applied to porous media that will help to further advance this multidisciplinary development. This whole special issue is published also to celebrate the 70th birthday of Professor Boming Yu for his distinguished researches on fractal geometry and its application to transport physics of porous media.

  16. Roles of Fe-Nx and Fe-Fe3C@C Species in Fe-N/C Electrocatalysts for Oxygen Reduction Reaction.

    PubMed

    Kim, Jae Hyung; Sa, Young Jin; Jeong, Hu Young; Joo, Sang Hoon

    2017-03-22

    Iron and nitrogen codoped carbons (Fe-N/C) have emerged as promising nonprecious metal catalysts for the oxygen reduction reaction (ORR). While Fe-Nx sites have been widely considered as active species for Fe-N/C catalysts, very recently, iron and/or iron carbide encased with carbon shells (Fe-Fe3C@C) has been suggested as a new active site for the ORR. However, most of synthetic routes to Fe-N/C catalysts involve high-temperature pyrolysis, which unavoidably yield both Fe-Nx and Fe-Fe3C@C species, hampering the identification of exclusive role of each species. Herein, in order to establish the respective roles of Fe-Nx and Fe-Fe3C@C sites we rationally designed model catalysts via the phase conversion reactions of Fe3O4 nanoparticles supported on carbon nanotubes. The resulting catalysts selectively contained Fe-Nx, Fe-Fe3C@C, and N-doped carbon (C-Nx) sites. It was revealed that Fe-Nx sites dominantly catalyze ORR via 4-electron (4 e(-)) pathway, exerting a major role for high ORR activity, whereas Fe-Fe3C@C sites mainly promote 2 e(-) reduction of oxygen followed by 2 e(-) peroxide reduction, playing an auxiliary role.

  17. Forest Fires, Oil Spills, and Fractal Geometry: An Investigation in Two Parts. Part 2: Using Fractal Complexity to Analyze Mathematical Models.

    ERIC Educational Resources Information Center

    Biehl, L. Charles

    1999-01-01

    Presents an activity that utilizes the mathematical models of forest fires and oil spills that were generated (in the first part of this activity, published in the November 1998 issue) by students using probability and cellular automata. (ASK)

  18. Constraining the Absolute Orientation of eta Carinae's Binary Orbit: A 3-D Dynamical Model for the Broad [Fe III] Emission

    NASA Technical Reports Server (NTRS)

    Madura, T. I.; Gull, T. R.; Owocki, S. P.; Groh, J. H.; Okazaki, A. T.; Russell, C. M. P.

    2011-01-01

    We present a three-dimensional (3-D) dynamical model for the broad [Fe III] emission observed in Eta Carinae using the Hubble Space Telescope/Space Telescope Imaging Spectrograph (HST/STIS). This model is based on full 3-D Smoothed Particle Hydrodynamics (SPH) simulations of Eta Car's binary colliding winds. Radiative transfer codes are used to generate synthetic spectro-images of [Fe III] emission line structures at various observed orbital phases and STIS slit position angles (PAs). Through a parameter study that varies the orbital inclination i, the PA(theta) that the orbital plane projection of the line-of-sight makes with the apastron side of the semi-major axis, and the PA on the sky of the orbital axis, we are able, for the first time, to tightly constrain the absolute 3-D orientation of the binary orbit. To simultaneously reproduce the blue-shifted emission arcs observed at orbital phase 0.976, STIS slit PA = +38deg, and the temporal variations in emission seen at negative slit PAs, the binary needs to have an i approx. = 130deg to 145deg, Theta approx. = -15deg to +30deg, and an orbital axis projected on the sky at a P A approx. = 302deg to 327deg east of north. This represents a system with an orbital axis that is closely aligned with the inferred polar axis of the Homunculus nebula, in 3-D. The companion star, Eta(sub B), thus orbits clockwise on the sky and is on the observer's side of the system at apastron. This orientation has important implications for theories for the formation of the Homunculus and helps lay the groundwork for orbital modeling to determine the stellar masses.

  19. Intrinsic electrical, magnetic, and thermal properties of single-crystalline Al64Cu23Fe13 icosahedral quasicrystal: Experiment and modeling

    NASA Astrophysics Data System (ADS)

    Dolinšek, J.; Vrtnik, S.; Klanjšek, M.; Jagličić, Z.; Smontara, A.; Smiljanić, I.; Bilušić, A.; Yokoyama, Y.; Inoue, A.; Landauro, C. V.

    2007-08-01

    In order to test for the true intrinsic properties of icosahedral i-Al-Cu-Fe quasicrystals, we performed investigations of magnetism, electrical resistivity, thermoelectric power, and thermal conductivity on a single-crystalline Al64Cu23Fe13 quasicrystal grown by the Czochralski technique. This sample shows superior quasicrystallinity, an almost phason-free structure, and excellent thermal stability. Magnetic measurements revealed that the sample is best classified as a weak paramagnet. Electrical resistivity exhibits a negative temperature coefficient with ρ4K=3950μΩcm and R=ρ4K/ρ300K=1.8 , whereas the thermopower exhibits a sign reversal at T=278K . Simultaneous analysis of the resistivity and thermopower using spectral-conductivity model showed that the Fermi energy is located at the minimum of the pseudogap in the spectral conductivity σ(ɛ) . Thermal conductivity is anomalously low for an alloy of metallic elements. Comparing the physical properties of the investigated single-crystalline Al64Cu23Fe13 quasicrystal to literature reports on polycrystalline i-Al-Cu-Fe material, we conclude that there are no systematic differences between the high-quality single-crystalline and polycrystalline i-Al-Cu-Fe quasicrystals, except for the hindering of long-range transport by grain boundaries in the polycrystalline material. The so far reported physical properties of i-Al-Cu-Fe appear to be intrinsic to this family of icosahedral quasicrystals, regardless of the form of the material.

  20. Ab initio molecular dynamics model for density, elastic properties and short range order of Co-Fe-Ta-B metallic glass thin films.

    PubMed

    Hostert, C; Music, D; Bednarcik, J; Keckes, J; Kapaklis, V; Hjörvarsson, B; Schneider, J M

    2011-11-30

    Density, elastic modulus and the pair distribution function of Co-Fe-Ta-B metallic glasses were obtained by ab initio molecular dynamics simulations and measured for sputtered thin films using x-ray reflectivity, nanoindentation and x-ray diffraction using high energy photons. The computationally obtained density of 8.19 g cm(-3) for Co(43)Fe(20)Ta(5.5)B(31.5) and 8.42 g cm(-3) for Co(45.5)Fe(24)Ta(6)B(24.5), as well as the Young's moduli of 273 and 251 GPa, respectively, are consistent with our experiments and literature data. These data, together with the good agreement between the theoretical and the experimental pair distribution functions, indicate that the model established here is useful to describe the density, elasticity and short range order of Co-Fe-Ta-B metallic glass thin films. Irrespective of the investigated variation in chemical composition, (Co, Fe)-B cluster formation and Co-Fe interactions are identified by density-of-states analysis. Strong bonds within the structural units and between the metallic species may give rise to the comparatively large stiffness.

  1. Fractionation of Fe isotopes during Fe(II) oxidation by a marine photoferrotroph is controlled by the formation of organic Fe-complexes and colloidal Fe fractions

    NASA Astrophysics Data System (ADS)

    Swanner, Elizabeth D.; Wu, Wenfang; Schoenberg, Ronny; Byrne, James; Michel, F. Marc; Pan, Yongxin; Kappler, Andreas

    2015-09-01

    Much interest exists in finding mineralogical, organic, morphological, or isotopic biosignatures for Fe(II)-oxidizing bacteria (FeOB) that are retained in Fe-rich sediments, which could indicate the activity of these organisms in Fe-rich seawater, more common in the Precambrian Era. To date, the effort to establish a clear Fe isotopic signature in Fe minerals produced by Fe(II)-oxidizing metabolisms has been thwarted by the large kinetic fractionation incurred as freshly oxidized aqueous Fe(III) rapidly precipitates as Fe(III) (oxyhydr)oxide minerals at near neutral pH. The Fe(III) (oxyhydr)oxide minerals resulting from abiotic Fe(II) oxidation are isotopically heavy compared to the Fe(II) precursor and are not clearly distinguishable from minerals formed by FeOB isotopically. However, in marine hydrothermal systems and Fe(II)-rich springs the minerals formed are often isotopically lighter than expected considering the fraction of Fe(II) that has been oxidized and experimentally-determined fractionation factors. We measured the Fe isotopic composition of aqueous Fe (Feaq) and the final Fe mineral (Feppt) produced in batch experiment using the marine Fe(II)-oxidizing phototroph Rhodovulum iodosum. The δ56Feaq data are best described by a kinetic fractionation model, while the evolution of δ56Feppt appears to be controlled by a separate fractionation process. We propose that soluble Fe(III), and Fe(II) and Fe(III) extracted from the Feppt may act as intermediates between Fe(II) oxidation and Fe(III) precipitation. Based on 57Fe Mössbauer spectroscopy, extended X-ray absorption fine structure (EXAFS) spectroscopy, and X-ray total scattering, we suggests these Fe phases, collectively Fe(II/III)interm, may consist of organic-ligand bound, sorbed, and/or colloidal Fe(II) and Fe(III) mineral phases that are isotopically lighter than the final Fe(III) mineral product. Similar intermediate phases, formed in response to organic carbon produced by FeOB and inorganic

  2. Application of linear and non-linear methods for modeling removal efficiency of textile dyes from aqueous solutions using magnetic Fe3O4 impregnated onto walnut shell

    NASA Astrophysics Data System (ADS)

    Ashrafi, Motahare; Arab Chamjangali, Mansour; Bagherian, Ghadamali; Goudarzi, Nasser

    2017-01-01

    The performance of the Nano-magnetite Fe3O4 impregnated onto walnut shell (Fe3O4-WNS), which possessed the adsorption features of walnut shell and the magnetic property of Fe3O4, was investigated for the elimination of the methyl violet and Rhodamine 6G from contaminated aqueous solutions. The effects of different experimental variables on the removal efficiency of the cited dyes were examined. Then these variables were used as the inputs to generate linear and non-linear models such as the multiple linear regression, random forest, and artificial neural network to predict the removal efficiency of these dye species at different experimental conditions. The validation studies of these models were performed using the test set, which was not present in the modeling procedure. It was found that ANN had a higher ability to predict the adsorption process under different experimental conditions, and could be applied for the development of an automated dye wastewater removal plant. Also the maximum adsorption capacity (qmax) indicated that the qmax value for Fe3O4-WNS for removal of cationic dyes was comparable or better than that for some reported adsorbents. Also it should be cited that exhausted Fe3O4-WNS was regenerated using dishwashing liquid, and reused for removal of the cited dye species from aqueous solutions.

  3. Application of linear and non-linear methods for modeling removal efficiency of textile dyes from aqueous solutions using magnetic Fe3O4 impregnated onto walnut shell.

    PubMed

    Ashrafi, Motahare; Arab Chamjangali, Mansour; Bagherian, Ghadamali; Goudarzi, Nasser

    2017-01-15

    The performance of the Nano-magnetite Fe3O4 impregnated onto walnut shell (Fe3O4-WNS), which possessed the adsorption features of walnut shell and the magnetic property of Fe3O4, was investigated for the elimination of the methyl violet and Rhodamine 6G from contaminated aqueous solutions. The effects of different experimental variables on the removal efficiency of the cited dyes were examined. Then these variables were used as the inputs to generate linear and non-linear models such as the multiple linear regression, random forest, and artificial neural network to predict the removal efficiency of these dye species at different experimental conditions. The validation studies of these models were performed using the test set, which was not present in the modeling procedure. It was found that ANN had a higher ability to predict the adsorption process under different experimental conditions, and could be applied for the development of an automated dye wastewater removal plant. Also the maximum adsorption capacity (qmax) indicated that the qmax value for Fe3O4-WNS for removal of cationic dyes was comparable or better than that for some reported adsorbents. Also it should be cited that exhausted Fe3O4-WNS was regenerated using dishwashing liquid, and reused for removal of the cited dye species from aqueous solutions.

  4. [FeFe]- and [NiFe]-hydrogenase diversity, mechanism, and maturation.

    PubMed

    Peters, John W; Schut, Gerrit J; Boyd, Eric S; Mulder, David W; Shepard, Eric M; Broderick, Joan B; King, Paul W; Adams, Michael W W

    2015-06-01

    The [FeFe]- and [NiFe]-hydrogenases catalyze the formal interconversion between hydrogen and protons and electrons, possess characteristic non-protein ligands at their catalytic sites and thus share common mechanistic features. Despite the similarities between these two types of hydrogenases, they clearly have distinct evolutionary origins and likely emerged from different selective pressures. [FeFe]-hydrogenases are widely distributed in fermentative anaerobic microorganisms and likely evolved under selective pressure to couple hydrogen production to the recycling of electron carriers that accumulate during anaerobic metabolism. In contrast, many [NiFe]-hydrogenases catalyze hydrogen oxidation as part of energy metabolism and were likely key enzymes in early life and arguably represent the predecessors of modern respiratory metabolism. Although the reversible combination of protons and electrons to generate hydrogen gas is the simplest of chemical reactions, the [FeFe]- and [NiFe]-hydrogenases have distinct mechanisms and differ in the fundamental chemistry associated with proton transfer and control of electron flow that also help to define catalytic bias. A unifying feature of these enzymes is that hydrogen activation itself has been restricted to one solution involving diatomic ligands (carbon monoxide and cyanide) bound to an Fe ion. On the other hand, and quite remarkably, the biosynthetic mechanisms to produce these ligands are exclusive to each type of enzyme. Furthermore, these mechanisms represent two independent solutions to the formation of complex bioinorganic active sites for catalyzing the simplest of chemical reactions, reversible hydrogen oxidation. As such, the [FeFe]- and [NiFe]-hydrogenases are arguably the most profound case of convergent evolution. This article is part of a Special Issue entitled: Fe/S proteins: Analysis, structure, function, biogenesis and diseases.

  5. Negative cooperativity in the nitrogenase Fe protein electron delivery cycle

    SciTech Connect

    Danyal, Karamatullah; Shaw, Sudipta; Page, Taylor R.; Duval, Simon; Horitani, Masaki; Marts, Amy R.; Lukoyanov, Dmitriy; Dean, Dennis R.; Raugei, Simone; Hoffman, Brian M.; Seefeldt, Lance C.; Antony, Edwin

    2016-10-04

    Mo-dependent nitrogenase catalyzes the biological reduction of atmospheric dinitrogen (N2) to two ammonia (NH3) molecules, through the action of two component proteins, the MoFe protein and the Fe protein. The catalytic MoFe protein is a symmetric dimer of αβ units, each of which contains one active site FeMo-co (FeMo-co; [7Fe-9S-Mo-C-homocitrate]) and an electron-carrier P cluster. Each half of the nitrogenase ternary complex, in which one Fe protein with two bound ATP molecules has bound to each MoFe protein αβ unit, undergoes an electron transfer (ET) cycle with ET from a Fe protein [4Fe-4S] cluster into its αβ unit followed by the hydrolysis of the two ATP to two ADP and two Pi. The prevailing model holds that each αβ unit of the MoFe protein functions independently. We now report that the ET cycle exhibits negative cooperativity, with ET and ATP hydrolysis in one half of the ternary nitrogenase complex suppressing these processes in the other half. The observed ET, ATP hydrolysis, and Pi release behavior is captured in a global fit to a two-branch negative-cooperativity kinetic model. A possible mechanism for communication between the two halves of MoFe protein is suggested by normal mode analysis showing correlated and anti-correlated motions between the two nitrogenase αβ halves. EPR spectra furthermore show small differences between those of resting-state and singly-reduced MoFe protein that can be attributed to an intra-complex allosteric perturbation of the resting-state FeMo-co in one αβ unit by reduction of FeMo-co in the other. This work is supported as a part of the Biological and Electron Transfer and Catalysis (EFRC) program, an Energy Frontiers Research Center funded by the US Department of Energy (DOE), Office of Science (DE-SC0012518) to LCS, by National Institutes of Health (NIH) grants HL 63203 and GM 111097to BMH, and R15GM110671 to EA, and by the Division of Chemical Sciences, Geosciences, and Bio-Sciences, DOE to SR. The protein

  6. Effect of chromium additions on the mechanical and physical properties and microstructure of Fe-Co-Ni-Cr-Mo-C ultra-high strength steel: Part I

    NASA Astrophysics Data System (ADS)

    Machmeier, P.; Matuszewski, T.; Jones, R.; Ayer, R.

    1997-06-01

    The effect of chromium additions to an Fe-14Co-10Ni-0.1Mo-0.16C (AF1410 based) secondary hardening steel was evaluated by mechanical and physical properties and by microstructural examination. This unique behavior was extended to encompass a large range of aging temperatures and times that may be encountered during commercial thermal treatment and/or welding. In the aging range of 482 to 550 °C, an increase in chromium from 2 to 3% in the AF1410 based steel resulted in a substantial strength decrease concomitant with an increase in toughness. This behavior is related to a peak hardening shift, early M2C carbide coarsening, and an increase in reverted austenite for the 1 wt% Cr increase. The increased aging kinetics resulting from the 3Cr steel caused a faster dissolution of Fe3C and rapid changes in chromium partitioning in the (Mo,Cr)2C carbide resulting in a coherency loss with a corresponding decrease in lattice parameter. The kinetics of the secondary hardening reaction, for the two steels, was determined by resistivity data for changes in aging parameters (time/temperature).

  7. Klimt artwork (Part II): material investigation by backscattering Fe-57 Mössbauer- and Raman- spectroscopy, SEM and p-XRF

    NASA Astrophysics Data System (ADS)

    Costa, B. F. O.; Lehmann, R.; Wengerowsky, D.; Blumers, M.; Sansano, A.; Rull, F.; Schmidt, H.-J.; Dencker, F.; Niebur, A.; Klingelhöfer, G.; Sindelar, R.; Renz, F.

    2016-12-01

    In a rediscovered Klimt-artwork " Trompetender Putto" material tests have been conducted. We report studies on different points of the painting. The spots are of different colors, mainly taken in spots of the painting not restaurated. MIMOS II Fe-57 Mössbauer spectroscopy revealed mainly haematite and nano particle oxides in red and red/brown colors. Brown colors also contain crystallized goethite. In brown/ochre colors the same pigments as in brown colors are observed, but there is less quantity of goethite and more quantity of haematite. The green colors show Fe-rich clays, like celadonite or glauconite and or lepidocrocite as main component. Raman spectroscopy revealed cinnabar in red colors of the Scarf; and massicot in brown/ochre points, i.e. in the Left Wing of the "Putto". With scanning electron microscopy, various layers of the original and of overpainting could be recognized. The investigations of sample 1 show three layers of colored materials, which were identified as zinc-white, cinnabar and galena as well as carbon compounds. In sample 2 four layers could be detected. These are identified (bottom to top) as gypsum and lead-white (layer 1), zinc-white (layer 2), lead-white and cinnabar (layer 3) and titanium-white (layer 4). The elementary composition was examined with the portable X-ray-fluorescence analysis for qualitative manner at different points.

  8. Transportation Sector Model of the National Energy Modeling System. Volume 2 -- Appendices: Part 1

    SciTech Connect

    1998-01-01

    This volume contains input data and parameters used in the model of the transportation sector of the National Energy Modeling System. The list of Transportation Sector Model variables includes parameters for the following: Light duty vehicle modules (fuel economy, regional sales, alternative fuel vehicles); Light duty vehicle stock modules; Light duty vehicle fleet module; Air travel module (demand model and fleet efficiency model); Freight transport module; Miscellaneous energy demand module; and Transportation emissions module. Also included in these appendices are: Light duty vehicle market classes; Maximum light duty vehicle market penetration parameters; Aircraft fleet efficiency model adjustment factors; and List of expected aircraft technology improvements.

  9. A Correlation-Based Transition Model using Local Variables. Part 1; Model Formation

    NASA Technical Reports Server (NTRS)

    Menter, F. R.; Langtry, R. B.; Likki, S. R.; Suzen, Y. B.; Huang, P. G.; Volker, S.

    2006-01-01

    A new correlation-based transition model has been developed, which is based strictly on local variables. As a result, the transition model is compatible with modern computational fluid dynamics (CFD) approaches, such as unstructured grids and massive parallel execution. The model is based on two transport equations, one for intermittency and one for the transition onset criteria in terms of momentum thickness Reynolds number. The proposed transport equations do not attempt to model the physics of the transition process (unlike, e.g., turbulence models) but from a framework for the implementation of correlation-based models into general-purpose CFD methods.

  10. Optical and radiometric models of the NOMAD instrument part II: the infrared channels - SO and LNO.

    PubMed

    Thomas, I R; Vandaele, A C; Robert, S; Neefs, E; Drummond, R; Daerden, F; Delanoye, S; Ristic, B; Berkenbosch, S; Clairquin, R; Maes, J; Bonnewijn, S; Depiesse, C; Mahieux, A; Trompet, L; Neary, L; Willame, Y; Wilque, V; Nevejans, D; Aballea, L; Moelans, W; De Vos, L; Lesschaeve, S; Van Vooren, N; Lopez-Moreno, J-J; Patel, M R; Bellucci, G

    2016-02-22

    NOMAD is a suite of three spectrometers that will be launched in 2016 as part of the joint ESA-Roscosmos ExoMars Trace Gas Orbiter mission. The instrument contains three channels that cover the IR and UV spectral ranges and can perform solar occultation, nadir and limb observations, to detect and map a wide variety of Martian atmospheric gases and trace species. Part I of this work described the models of the UVIS channel; in this second part, we present the optical models representing the two IR channels, SO (Solar Occultation) and LNO (Limb, Nadir and Occultation), and use them to determine signal to noise ratios (SNRs) for many expected observational cases. In solar occultation mode, both the SO and LNO channel exhibit very high SNRs >5000. SNRs of around 100 were found for the LNO channel in nadir mode, depending on the atmospheric conditions, Martian surface properties, and observation geometry.

  11. Knowledge representation and qualitative simulation of salmon redd functioning. Part I: qualitative modeling and simulation.

    PubMed

    Guerrin, F; Dumas, J

    2001-02-01

    This work aims at representing empirical knowledge of freshwater ecologists on the functioning of salmon redds (spawning areas of salmon) and its impact on mortality of early stages. For this, we use Qsim, a qualitative simulator. In this first part, we provide unfamiliar readers with the underlying qualitative differential equation (QDE) ontology of Qsim: representing quantities, qualitative variables, qualitative constraints, QDE structure. Based on a very simple example taken of the salmon redd application, we show how informal biological knowledge may be represented and simulated using an approach that was first intended to analyze qualitatively ordinary differential equations systems. A companion paper (Part II) gives the full description and simulation of the salmon redd qualitative model. This work was part of a project aimed at assessing the impact of the environment on salmon populations dynamics by the use of models of processes acting at different levels: catchment, river, and redds. Only the latter level is dealt with in this paper.

  12. 12 CFR Appendix H to Part 226 - Closed-End Model Forms and Clauses

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... Clauses (§ 226.20(c)) H-4(E)—Fixed-Rate Mortgage Interest Rate and Payment Summary Model Clause (§ 226.18... 12 Banks and Banking 3 2011-01-01 2011-01-01 false Closed-End Model Forms and Clauses H Appendix H... RESERVE SYSTEM TRUTH IN LENDING (REGULATION Z) Pt. 226, App. H Appendix H to Part 226— Closed-End...

  13. An Interactive Activation Model of the Effect of Context in Perception. Part 2

    DTIC Science & Technology

    1980-07-15

    nonword strings are often seen with letters transposed if the transposition will produce legal strings (Estes, 1975a; c.f. experiment by Stevens reported...Activation Model Rumelhart & McClelland Part II 90 References Anderson, J. A. Neural models with cognitive implications. In D. LaBerge & S. J. Samuels...Washington, DC 20372 Coe391 Dr. Gory PoockNavy Personnel R&D Center Operations Research Department LT Steven D. Harris. MSC, USN San Diego, CA 92152 Code

  14. 12 CFR Appendix C to Part 1022 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ...) Pt. 1022, App. C Appendix C to Part 1022—Model Forms for Opt-Out Notices a. Although use of the model... limit marketing offers, contact us : • By telephone: 1-(877) ###-#### • On the Web: www.—.com • By mail... the Web: www.—.com • By mail: Check the box and complete the form below, and send the form to: —Do...

  15. 16 CFR Appendix C to Part 698 - Model Forms for Affiliate Marketing Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. C Appendix C to Part 698—Model Forms for Affiliate...: 1-877-###-#### — On the Web: www.—.com — By mail: check the box and complete the form below, and... marketing offers, contact us : — By telephone: 1-877-###-#### — On the Web: www.—.com — By mail: check...

  16. 12 CFR Appendix C to Part 41 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... Pt. 41, App. C Appendix C to Part 41—Model Forms for Opt-Out Notices a. Although use of the model...: 1-877-###-#### • On the Web: www.—.com • By mail: Check the box and complete the form below, and... limit marketing offers, contact us : • By telephone: 1-877-###-#### • On the Web: www.—.com • By...

  17. 12 CFR Appendix C to Part 1022 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ...) Pt. 1022, App. C Appendix C to Part 1022—Model Forms for Opt-Out Notices a. Although use of the model... limit marketing offers, contact us : • By telephone: 1-(877) ###-#### • On the Web: www.—.com • By mail... the Web: www.—.com • By mail: Check the box and complete the form below, and send the form to: —Do...

  18. 16 CFR Appendix C to Part 698 - Model Forms for Affiliate Marketing Opt-Out Notices

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. C Appendix C to Part 698—Model Forms for Affiliate...: 1-877-###-#### — On the Web: www.—.com — By mail: check the box and complete the form below, and... marketing offers, contact us : — By telephone: 1-877-###-#### — On the Web: www.—.com — By mail: check...

  19. Aeroservoelastic Testing of Free Flying Wind Tunnel Models Part 2: A Centerline Supported Fullspan Model Tested for Gust Load Alleviation

    NASA Technical Reports Server (NTRS)

    Scott, Robert C.; Vetter, Travis K.; Penning, Kevin B.; Coulson, David A.; Heeg, Jennifer

    2014-01-01

    This is part 2 of a two part document. Part 1 is titled: "Aeroservoelastic Testing of Free Flying Wind Tunnel Models Part 1: A Sidewall Supported Semispan Model Tested for Gust Load Alleviation and Flutter Suppression." A team comprised of the Air Force Research Laboratory (AFRL), Boeing, and the NASA Langley Research Center conducted three aeroservoelastic wind tunnel tests in the Transonic Dynamics Tunnel to demonstrate active control technologies relevant to large, flexible vehicles. In the first of these three tests, a full-span, aeroelastically scaled, wind tunnel model of a joined wing SensorCraft vehicle was mounted to a force balance to acquire a basic aerodynamic data set. In the second and third tests, the same wind tunnel model was mated to a new, two degree of freedom, beam mount. This mount allowed the full-span model to translate vertically and pitch. Trimmed flight at10 percent static margin and gust load alleviation were successfully demonstrated. The rigid body degrees of freedom required that the model be flown in the wind tunnel using an active control system. This risky mode of testing necessitated that a model arrestment system be integrated into the new mount. The safe and successful completion of these free-flying tests required the development and integration of custom hardware and software. This paper describes the many systems, software, and procedures that were developed as part of this effort. The balance and free flying wind tunnel tests will be summarized. The design of the trim and gust load alleviation control laws along with the associated results will also be discussed.

  20. Magneto-elastic coupling in La(Fe, Mn, Si)13Hy within the Bean-Rodbell model

    NASA Astrophysics Data System (ADS)

    Bez, Henrique N.; Nielsen, Kaspar K.; Norby, Poul; Smith, Anders; Bahl, Christian R. H.

    2016-05-01

    First order magnetic phase transition materials present a large magnetocaloric effect around the transition temperature, where these materials usually undergo a large volume or structural change. This may lead to some challenges for applications, as the material may break apart during field change, due to high internal stresses. A promising magnetocaloric material is La(Fe, Mn, Si)13Hy, where the transition temperature can be controlled through the Mn amount. In this work we use XRD measurements to evaluate the temperature dependence of the unit cell volume with a varying Mn amount. The system is modelled using the Bean-Rodbell model, which is based on the assumption that the spin-lattice coupling depends linearly on the unit cell volume. This coupling is defined by the model parameter η, where for η > 1 the material undergoes a first order transition and for η ≤ 1 a second order transition. We superimpose a Gaussian distribution of the transition temperature with a standard deviation σ (" separators=" T 0 ) , in order to model the chemical inhomogeneity. Good agreement is obtained between measurements and model with values of η ˜ 1.8 and σ(T0) = 1.0 K.

  1. 12 CFR Appendix B to Part 222 - Model Notices of Furnishing Negative Information

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 3 2014-01-01 2014-01-01 false Model Notices of Furnishing Negative Information B Appendix B to Part 222 Banks and Banking FEDERAL RESERVE SYSTEM (CONTINUED) BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM (CONTINUED) FAIR CREDIT REPORTING (REGULATION V) Pt. 222, App....

  2. 12 CFR Appendix B to Part 222 - Model Notices of Furnishing Negative Information

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 3 2011-01-01 2011-01-01 false Model Notices of Furnishing Negative Information B Appendix B to Part 222 Banks and Banking FEDERAL RESERVE SYSTEM (CONTINUED) BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM FAIR CREDIT REPORTING (REGULATION V) Pt. 222, App. B Appendix B to...

  3. 12 CFR Appendix B to Part 222 - Model Notices of Furnishing Negative Information

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 3 2012-01-01 2012-01-01 false Model Notices of Furnishing Negative Information B Appendix B to Part 222 Banks and Banking FEDERAL RESERVE SYSTEM (CONTINUED) BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM FAIR CREDIT REPORTING (REGULATION V) Pt. 222, App. B Appendix B to...

  4. 12 CFR Appendix B to Part 222 - Model Notices of Furnishing Negative Information

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 3 2013-01-01 2013-01-01 false Model Notices of Furnishing Negative Information B Appendix B to Part 222 Banks and Banking FEDERAL RESERVE SYSTEM (CONTINUED) BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM (CONTINUED) FAIR CREDIT REPORTING (REGULATION V) Pt. 222, App....

  5. 31 CFR Appendix A to Part 208 - Model Disclosure for Use Until ETA SM Becomes Available

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 31 Money and Finance: Treasury 2 2010-07-01 2010-07-01 false Model Disclosure for Use Until ETA SM Becomes Available A Appendix A to Part 208 Money and Finance: Treasury Regulations Relating to Money and Finance (Continued) FISCAL SERVICE, DEPARTMENT OF THE TREASURY FINANCIAL MANAGEMENT SERVICE MANAGEMENT OF FEDERAL AGENCY DISBURSEMENTS Pt....

  6. 12 CFR Appendix C to Part 222 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... SYSTEM FAIR CREDIT REPORTING (REGULATION V) Pt. 222, App. C Appendix C to Part 222—Model Forms for Opt... limit marketing offers, contact us : • By telephone: 1-877-###-#### • On the Web: www.---.com • By mail... the Web: www.---.com • By mail: Check the box and complete the form below, and send the form to:...

  7. 12 CFR Appendix C to Part 717 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2010 CFR

    2010-01-01

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  8. 12 CFR Appendix C to Part 222 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... SYSTEM FAIR CREDIT REPORTING (REGULATION V) Pt. 222, App. C Appendix C to Part 222—Model Forms for Opt...: 1-877-###-#### • On the Web: www.---.com • By mail: Check the box and complete the form below, and... limit marketing offers, contact us : • By telephone: 1-877-###-#### • On the Web: www.---.com • By...

  9. 12 CFR Appendix C to Part 222 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... SYSTEM (CONTINUED) FAIR CREDIT REPORTING (REGULATION V) Pt. 222, App. C Appendix C to Part 222—Model... limit marketing offers, contact us : • By telephone: 1-877-###-#### • On the Web: www.—.com • By mail... the Web: www.—.com • By mail: Check the box and complete the form below, and send the form to: _Do...

  10. 12 CFR Appendix C to Part 222 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... SYSTEM (CONTINUED) FAIR CREDIT REPORTING (REGULATION V) Pt. 222, App. C Appendix C to Part 222—Model... limit marketing offers, contact us : • By telephone: 1-877-###-#### • On the Web: www.---.com • By mail... the Web: www.---.com • By mail: Check the box and complete the form below, and send the form to:...

  11. 12 CFR Appendix C to Part 717 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... FAIR CREDIT REPORTING Pt. 717, App. C Appendix C to Part 717—Model Forms for Opt-Out Notices a..., contact us : • By telephone: 1-877-###-#### • On the Web: www.---.com • By mail: Check the box and... renewal notice. To limit marketing offers, contact us : • By telephone: 1-877-###-#### • On the Web:...

  12. Prediction of Future Observations in Polynomial Growth Curve Models. Part 1.

    DTIC Science & Technology

    1983-03-01

    UNIT NUMBERS University of Pittsburgh, Ninth Floor, PE6llO2F; 2304/A5 Schenley Hall, Pittsburgh PA 15260 It CONTROLLING OFFICE NAME AND ADDRESS 12...8217. DSIM Enitvd, ’ SR-TR. 8 3 0491 PREDICTION OF FUTURE OBSERVATIONS IN POLYNOMIAL GROWTH CURVE MODELS PART - 1 C. Radhakrishna Rao University of Pittsburgh

  13. A Four-Part Model of Autonomy during Emerging Adulthood: Associations with Adjustment

    ERIC Educational Resources Information Center

    Lamborn, Susie D.; Groh, Kelly

    2009-01-01

    We found support for a four-part model of autonomy that links connectedness, separation, detachment, and agency to adjustment during emerging adulthood. Based on self-report surveys of 285 American college students, expected associations among the autonomy variables were found. In addition, agency, as measured by self-reliance, predicted lower…

  14. A model of neurovascular coupling and the BOLD response PART II.

    PubMed

    Mathias, E J; Plank, M J; David, T

    2017-04-01

    A mathematical model is developed which describes a signalling mechanism of neurovascular coupling with a model of a pyramidal neuron and its corresponding fMRI BOLD response. In the first part of two papers (Part I) we described the integration of the neurovascular coupling unit extended to include a complex neuron model, which includes the important Na/K ATPase pump, with a model that provides a BOLD signal taking its input from the cerebral blood flow and the metabolic rate of oxygen consumption. We showed that this produced a viable signal in terms of initial dip, positive and negative BOLD signals. In this paper (PART II) our model predicts the variations of the BOLD response due to variations in neuronal activity and indicates that the BOLD signal could be used as an initial biomarker for neuronal dysfunction or variations in the perfusion of blood to the cerebral tissue. We have compared the simulated hypoxic BOLD response to experimental BOLD signals observed in the hippocampus during hypoxia showing good agreement. This approach of combined quantitative modelling of neurovascular coupling response and its BOLD response will enable more specific assessment of a brain region.

  15. DEVELOPMENT OF A LAND-SURFACE MODEL PART I: APPLICATION IN A MESOSCALE METEOROLOGY MODEL

    EPA Science Inventory

    Parameterization of land-surface processes and consideration of surface inhomogeneities are very important to mesoscale meteorological modeling applications, especially those that provide information for air quality modeling. To provide crucial, reliable information on the diurn...

  16. Modeling and simulation. Vol. 12, Part 4. General modeling and simulation

    SciTech Connect

    Vogt, W.G.; Mickle, M.H.

    1981-01-01

    Fifty-nine of the papers that were presented at the conference are included in Part 4 of the proceedings. A separate abstract was prepared for 8 of the papers. The remaining 51 papers were not in scope for the data base.

  17. Modeling the adsorption of mercury(II) on (hydr)oxides. 2: {alpha}-FeOOH (goethite) and amorphous silica

    SciTech Connect

    Bonnissel-Gissinger, P.; Alnot, M.; Ehrhardt, J.J.; Lickes, J.P.; Behra, P.

    1999-07-15

    The surface complexation model is used to describe sorption experiments of inorganic mercury(II) in the presence of an amorphous silica, Aerosil 200, or an iron (hydr)oxide, the goethite {alpha}-FeOOH (Bayferrox 910). In the simulations, one assumes the formation of a monodentate surface complex {triple_bond}S{single_bond}OHgOH and {triple_bond}S{single_bond}OHgCl, when chlorides are present in solution. Participation of the complex {triple_bond}S{single_bond}OHgCl has been especially evidenced. Comparisons with other data from the literature have been made to investigate the influence of the nature of the oxide on the mechanism of mercury(II) adsorption. X-ray photoelectron spectroscopy was used to characterize the surface of the (hydr)oxides prior to adsorption and to observe when possible the mercury surface compounds.

  18. Static Softening in a Ni-30Fe Austenitic Model Alloy After Hot Deformation: Microstructure and Texture Evolution

    NASA Astrophysics Data System (ADS)

    Beladi, Hossein; Cizek, Pavel; Taylor, Adam S.; Rohrer, Gregory S.; Hodgson, Peter D.

    2017-02-01

    In the current study, the microstructure and texture characteristics of a model Ni-30Fe austenitic alloy were investigated during hot deformation and subsequent isothermal holding. The deformation led to the formation of self-screening arrays of microbands within a majority of grains. The microbands characteristics underwent rather modest changes during the post-deformation annealing, which suggests that limited dislocation annihilation occurs within the corresponding dislocation walls. The fraction of statically recrystallized (SRX) grains progressively increased with the holding time and closely matched the softening fraction measured from the offset flow stress approach. The corresponding texture was weak and preserved its character with the holding time. There was no pronounced temperature effect on the grain boundary character distribution after the completion of SRX. The Σ3 and Σ9 coincidence site lattice boundaries were characterized as (111) pure twist and (1-14) symmetric tilt types, respectively. Nonetheless, the recrystallization temperature slightly affected the grain boundary network.

  19. Transportation Sector Model of the National Energy Modeling System. Volume 2 -- Appendices: Part 2

    SciTech Connect

    1998-01-01

    The attachments contained within this appendix provide additional details about the model development and estimation process which do not easily lend themselves to incorporation in the main body of the model documentation report. The information provided in these attachments is not integral to the understanding of the model`s operation, but provides the reader with opportunity to gain a deeper understanding of some of the model`s underlying assumptions. There will be a slight degree of replication of materials found elsewhere in the documentation, made unavoidable by the dictates of internal consistency. Each attachment is associated with a specific component of the transportation model; the presentation follows the same sequence of modules employed in Volume 1. The following attachments are contained in Appendix F: Fuel Economy Model (FEM)--provides a discussion of the FEM vehicle demand and performance by size class models; Alternative Fuel Vehicle (AFV) Model--describes data input sources and extrapolation methodologies; Light-Duty Vehicle (LDV) Stock Model--discusses the fuel economy gap estimation methodology; Light Duty Vehicle Fleet Model--presents the data development for business, utility, and government fleet vehicles; Light Commercial Truck Model--describes the stratification methodology and data sources employed in estimating the stock and performance of LCT`s; Air Travel Demand Model--presents the derivation of the demographic index, used to modify estimates of personal travel demand; and Airborne Emissions Model--describes the derivation of emissions factors used to associate transportation measures to levels of airborne emissions of several pollutants.

  20. Mechanisms and Modeling of Bake-Hardening Steels: Part I. Uniaxial Tension

    NASA Astrophysics Data System (ADS)

    Ballarin, V.; Soler, M.; Perlade, A.; Lemoine, X.; Forest, S.

    2009-06-01

    A physically based model for bake-hardening (BH) steels is developed suitable to predict the BH as well as the macroscopic behavior of strain-aged steels in tensile tests, such as the lower yield stress and the yield point elongation or Lüders strain. A description of the strain aging kinetics is given by considering two aging steps: Cottrell atmospheres formation and precipitation of coherent carbides. The modeling includes the effect of solute carbon content, aging time, temperature, and prestrain. Then, a numerical approach of Lüders phenomenon using finite element (FE) method codes is conducted. The strain aging model is eventually coupled with the previous numerical study thanks to a local mechanical behavior that schematically describes the local dislocation behavior. Simulations of tensile tests are performed and agree well with experiments carried out on aluminum-killed (AlK) and ULC BH steels, in terms of lower yield stress and yield point elongation. Effects of aging treatment, grain size, and strain rate on the macroscopic behavior are particularly enlightened.

  1. Photocatalytic H2 production using a hybrid assembly of an [FeFe]-hydrogenase model and CdSe quantum dot linked through a thiolato-functionalized cyclodextrin.

    PubMed

    Cheng, Minglun; Wang, Mei; Zhang, Shuai; Liu, Fengyuan; Yang, Yong; Wan, Boshun; Sun, Licheng

    2017-03-07

    It is a great challenge to develop iron-based highly-efficient and durable catalytic systems for the hydrogen evolution reaction (HER) by understanding and learning from [FeFe]-hydrogenases. Here we report photocatalytic H2 production by a hybrid assembly of a sulfonate-functionalized [FeFe]-hydrogenase mimic (1) and CdSe quantum dot (QD), which is denoted as 1/β-CD-6-S-CdSe (β-CD-6-SH = 6-mercapto-β-cyclodextrin). In this assembly, thiolato-functionalized β-CD acts not only as a stabilizing reagent of CdSe QDs but also as a host compound for the diiron catalyst, so as to confine CdSe QDs to the space near the site of diiron catalyst. In addition, another two reference systems comprising MAA-CdSe QDs (HMAA = mercaptoacetic acid) and 1 in the presence and absence of β-CD, denoted as 1/β-CD/MAA-CdSe and 1/MAA-CdSe, were studied for photocatalytic H2 evolution. The influences of β-CD and the stabilizing reagent β-CD-6-S(-) on the stability of diiron catalyst, the fluorescence lifetime of CdSe QDs, the apparent electron transfer rate, and the photocatalytic H2-evolving efficiency were explored by comparative studies of the three hybrid systems. The 1/β-CD-6-S-CdSe system displayed a faster apparent rate for electron transfer from CdSe QDs to the diiron catalyst compared to that observed for MAA-CdSe-based systems. The total TON for visible-light driven H2 evolution by the 1/β-CD-6-S-CdSe QDs in water at pH 4.5 is about 2370, corresponding to a TOF of 150 h(-1) in the initial 10 h of illumination, which is 2.7- and 6.6-fold more than the amount of H2 produced from the reference systems 1/β-CD/MAA-CdSe and 1/MAA-CdSe. Additionally, 1/β-CD-6-S-CdSe gave 2.4-5.1 fold enhancement in the apparent quantum yield and significantly improved the stability of the system for photocatalytic H2 evolution.

  2. Modelization of DNA fragmentation induced in human fibroblasts by Fe-56 ions

    NASA Astrophysics Data System (ADS)

    Ballarini, F.; Belli, M.; Campa, A.; Esposito, G.; Friedland, W.; Ottolenghi, A.; Paretzke, H.

    DNA double-strand breaks DSB are widely recognized as cellular critical lesions in the pathways leading from initial energy deposition by radiation to the formation of relevant biological endpoints such as gene mutations chromosome aberrations and cell death Chromatin conformation and radiation track structure are expected to have a strong influence on the spatial modulation of DSB induction at the scale of the nucleosome i e 100 base pairs bp and of the low-level chromatin fiber organization i e 1 kbp At larger scales the DNA fragmentation pattern induced by sparsely ionizing radiation approaches a scenario resulting from a random distribution of DSB However the pattern induced by high-LET irradiation can lead to deviation from randomness also at these scales This feature can have important biological consequences since spatial correlation of DSB is thought to affect their reparability Therefore studies on fragment size distributions induced by radiations of various qualities can help to link the physical characteristics of radiation with the cellular endpoints This is an important issue for understanding the main mechanisms of cell damage induced by HZE particles In this work we have compared the pattern of DNA fragmentation in the range 1-5700 kbp induced in human fibroblasts by gamma -rays with that induced by high-energy Fe-ions which have biological significance for radiation protection issues during long term astronauts travels The study has taken into account the comparison of the experimental fragmentation spectra

  3. 2016 KIVA-hpFE Development: A Robust and Accurate Engine Modeling Software

    SciTech Connect

    Carrington, David Bradley; Waters, Jiajia

    2016-10-25

    Los Alamos National Laboratory and its collaborators are facilitating engine modeling by improving accuracy and robustness of the modeling, and improving the robustness of software. We also continue to improve the physical modeling methods. We are developing and implementing new mathematical algorithms, those that represent the physics within an engine. We provide software that others may use directly or that they may alter with various models e.g., sophisticated chemical kinetics, different turbulent closure methods or other fuel injection and spray systems.

  4. A Basis for Skills Developing the "College for Business" in Sussex: Part of an LSDA Collection.

    ERIC Educational Resources Information Center

    Hughes, Maria; Stanton, Geoff

    As part of its ongoing efforts to improve further education (FE) in the United Kingdom, the Learning and Skills Development Agency (LSDA) developed a model for FE colleges that see their core purpose as meeting the needs of business and industry as distinct form colleges with a mission to serve the needs of the community or prepare young people…

  5. A comparative analysis of predictive models of morbidity in intensive care unit after cardiac surgery – Part I: model planning

    PubMed Central

    Barbini, Emanuela; Cevenini, Gabriele; Scolletta, Sabino; Biagioli, Bonizella; Giomarelli, Pierpaolo; Barbini, Paolo

    2007-01-01

    Background Different methods have recently been proposed for predicting morbidity in intensive care units (ICU). The aim of the present study was to critically review a number of approaches for developing models capable of estimating the probability of morbidity in ICU after heart surgery. The study is divided into two parts. In this first part, popular models used to estimate the probability of class membership are grouped into distinct categories according to their underlying mathematical principles. Modelling techniques and intrinsic strengths and weaknesses of each model are analysed and discussed from a theoretical point of view, in consideration of clinical applications. Methods Models based on Bayes rule, k-nearest neighbour algorithm, logistic regression, scoring systems and artificial neural networks are investigated. Key issues for model design are described. The mathematical treatment of some aspects of model structure is also included for readers interested in developing models, though a full understanding of mathematical relationships is not necessary if the reader is only interested in perceiving the practical meaning of model assumptions, weaknesses and strengths from a user point of view. Results Scoring systems are very attractive due to their simplicity of use, although this may undermine their predictive capacity. Logistic regression models are trustworthy tools, although they suffer from the principal limitations of most regression procedures. Bayesian models seem to be a good compromise between complexity and predictive performance, but model recalibration is generally necessary. k-nearest neighbour may be a valid non parametric technique, though computational cost and the need for large data storage are major weaknesses of this approach. Artificial neural networks have intrinsic advantages with respect to common statistical models, though the training process may be problematical. Conclusion Knowledge of model assumptions and the theoretical

  6. A new approach using the Pierce two-node model for different body parts.

    PubMed

    Foda, Ehab; Sirén, Kai

    2011-07-01

    This paper presents a new approach, in applying the Pierce two-node model, to predict local skin temperatures of individual body parts with good accuracy. In this study, local skin temperature measurements at 24 sites on the bodies of 11 human subjects were carried out in a controlled environment under three different indoor conditions (i.e. neutral, warm and cold). The neutral condition measurements were used to adjust the local skin set-points in the model for each body part. Additional modifications to the calculation algorithm were introduced corresponding to different body parts. The local core set-points were then calculated, using a line search method, as the input values that allow the model to predict the skin temperatures with maximum deviation of ±0.1°C for the neutral condition. The model predictability was verified for the other two indoor conditions, and the results show that the modified model predicts local skin temperatures with average deviation of ±0.3°C.

  7. Dynamics of Synoptic Eddy and Low-Frequency Flow Interaction. Part III: Baroclinic Model Results.

    NASA Astrophysics Data System (ADS)

    Pan, L.-L.; Jin, F.-F.; Watanabe, M.

    2006-07-01

    In this three-part study, a linear closure has been developed for the synoptic eddy and low-frequency flow (SELF) interaction and demonstrated that internal dynamics plays an important role in generating the leading low-frequency modes in the extratropical circulation anomalies during cold seasons.In Part III, a new linearized primitive equation system is first derived for time-mean flow anomalies. The dynamical operator of the system includes a traditional part depending on the observed climatological mean state and an additional part from the SELF feedback closure utilizing the observed climatological properties of synoptic eddy activity. The latter part relates nonlocally all the anomalous eddy-forcing terms in equations of momentum, temperature, and surface pressure to the time-mean flow anomalies. Using the observational data, the closure was validated with reasonable success, and it was found that terms of the SELF feedback in the momentum and pressure equations tend to reinforce the low-frequency modes, whereas those in the thermodynamic equation tends to damp the temperature anomalies to make the leading modes equivalent barotropic. Through singular vector analysis of the linear dynamical operator, it is highlighted that the leading modes of the system resemble the observed patterns of the Arctic Oscillation, Antarctic Oscillation, and Pacific North American pattern, in which the SELF feedback plays an essential role, consistent with the finding of the barotropic model study in Part II.


  8. Reliability and Maintainability Model (RAM): User and Maintenance Manual. Part 2; Improved Supportability Analysis

    NASA Technical Reports Server (NTRS)

    Ebeling, Charles E.

    1996-01-01

    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). 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. This Manual updates and supersedes the 1995 RAM User and Maintenance Manual. Changes and enhancements from the 1995 version of the model are primarily a result of the addition of more recent aircraft and shuttle R&M data.

  9. The Accuracy of the ABAQUS FE Numerical Modeling for Sandwich Beams with Foam Core

    NASA Astrophysics Data System (ADS)

    Papakaliatakis, G. E.; Karavagelas, N.

    2009-08-01

    The foam of the sandwich core is a compressible material and in ABAQUS FEA is modelled using the crushable foam model. There are crushable foam models with volumetric hardening and with isotropic hardening in ABAQUS standard analysis and the same models for the ABAQUS explicit analysis, for isotropic compressible materials. Also, the Hill's plasticity model for general anisotropic incompressible solids, is available in ABAQUS. All the above modelling cases were performed for sandwich beams with composite faces and PVC foam cores. The specimens were subjected to three-point bending, under quasi-static loading, using the experimental load-deflection curves to compare with ABAQUS FEA predictions. The best modelling case is suggested.

  10. Numerical modeling of conjugate heat transfer on complex geometries with diagonal Cartesian method. Part 2: Applications

    SciTech Connect

    Carlson, K.D.; Lin, W.L.; Chen, C.J. |

    1999-05-01

    Part 1 of this study discusses the diagonal Cartesian method for temperature analysis. The application of this method to the analysis of flow and conjugate heat transfer in a compact heat exchanger is given in Part 2. In addition to a regular (i.e., Cartesian-oriented) fin arrangement, two complex fin arrangements are modeled using the diagonal Cartesian method. The pressure drop and heat transfer characteristics of the different configurations are compared. It is found that enhanced heat transfer and reduced pressure drop can be obtained with the modified fin arrangements for this compact heat exchanger.

  11. Mold-filling experiments for validation of modeling encapsulation. Part 1, "wine glass" mold.

    SciTech Connect

    Castaneda, Jaime N.; Grillet, Anne Mary; Altobelli, Stephen A.; Cote, Raymond O.; Mondy, Lisa Ann

    2005-06-01

    The C6 project 'Encapsulation Processes' has been designed to obtain experimental measurements for discovery of phenomena critical to improving these processes, as well as data required in the verification and validation plan (Rao et al. 2001) for model validation of flow in progressively complex geometries. We have observed and recorded the flow of clear, Newtonian liquids and opaque, rheologically complex suspensions in two mold geometries. The first geometry is a simple wineglass geometry in a cylinder and is reported here in Part 1. The results in a more realistic encapsulation geometry are reported in Part 2.

  12. Efficient removal of crystal violet using Fe3O4-coated biochar: the role of the Fe3O4 nanoparticles and modeling study their adsorption behavior

    PubMed Central

    Sun, Pengfei; Hui, Cai; Azim Khan, Rashid; Du, Jingting; Zhang, Qichun; Zhao, Yu-Hua

    2015-01-01

    Biochar shows great promise for use in adsorbing pollutants. However, a process for enhancing its adsorption capacity and re-collection efficiency is yet to be further developed. Hence, in this study, we developed a type of biochar coated with magnetic Fe3O4 nanoparticles (i.e., magnetic biochar (MBC)) and assessed its use for crystal violet (CV) adsorption as well as its recycling potential. The coating of Fe3O4 nanoparticles, which was not only on the surface, but also in the interior of biochar, performed two functions. Firstly, it produced a saturation magnetization of 61.48 emu/g, which enabled the biochar being efficiently re-collected using a magnet. Secondly, it significantly enhanced the adsorption capacity of the biochar (from 80.36 to 99.19 mg/g). The adsorption capacity of the MBC was determined to be the largest by so far (349.40 mg/g) for an initial CV concentration of 400 mg/L, pH of 6.0, and temperature of 40 °C, and the adsorption capacity of re-collected MBC was 73.31 mg/g. The adsorption of CV by the MBC was found to be a spontaneous and endothermic physical process in which the intraparticle diffusion was the limiting step. These findings inspire us to use other similar materials to tackle the menace of pollutions. PMID:26220603

  13. Fracture prediction for the proximal femur using finite element models: Part II--Nonlinear analysis.

    PubMed

    Lotz, J C; Cheal, E J; Hayes, W C

    1991-11-01

    In Part I we reported the results of linear finite element models of the proximal femur generated using geometric and constitutive data collected with quantitative computed tomography. These models demonstrated excellent agreement with in vitro studies when used to predict ultimate failure loads. In Part II, we report our extension of those finite element models to include nonlinear behavior of the trabecular and cortical bone. A highly nonlinear material law, originally designed for representing concrete, was used for trabecular bone, while a bilinear material law was used for cortical bone. We found excellent agreement between the model predictions and in vitro fracture data for both the onset of bone yielding and bone fracture. For bone yielding, the model predictions were within 2 percent for a load which simulated one-legged stance and 1 percent for a load which simulated a fall. For bone fracture, the model predictions were within 1 percent and 17 percent, respectively. The models also demonstrated different fracture mechanisms for the two different loading configurations. For one-legged stance, failure within the primary compressive trabeculae at the subcapital region occurred first, leading to load transfer and, ultimately, failure of the surrounding cortical shell. However, for a fall, failure of the cortical and trabecular bone occurred simultaneously within the intertrochanteric region. These results support our previous findings that the strength of the subcapital region is primarily due to trabecular bone whereas the strength of the intertrochanteric region is primarily due to cortical bone.

  14. Mathematics in Marine Botany: Examples of the Modelling Process. Part II: Continuous Models.

    ERIC Educational Resources Information Center

    Nyman, Melvin A.; Brown, Murray T.

    1996-01-01

    Describes some continuous models for growth of the seaweed Macrocystis pyrifera. Uses observed growth rates over several months to derive first-order differential equations as models for growth rates of individual fronds. The nature of the solutions is analyzed and comparison between these theoretical results and documented characteristics of…

  15. Experimental-based modeling of a support structure as part of a full system model

    SciTech Connect

    CARNE,THOMAS G.; DOHRMANN,CLARK R.

    2000-02-29

    Structural dynamic systems are often attached to a support structure to simulate proper boundary conditions during testing. In some cases the support structure is fairly simple and can be modeled by discrete springs and dampers. In other cases the desired test conditions necessitate the use of a support structural that introduces dynamics of its own. For such cases a more complex structural dynamic model is required to simulate the response of the full combined system. In this paper experimental frequency response functions, admittance function modeling concepts, and least squares reductions are used to develop a support structure model including both translational and rotational degrees of freedom at an attachment location. Subsequently, the modes of the support structure are estimated, and a NASTRAN model is created for attachment to the tested system.

  16. A formative model for student nurse development and evaluation--Part 1--Developing the model.

    PubMed

    van der Merwe, A S; Roos, E C; Mulder, M; Joubert, A; Botha, D E; Coetzee, M H; Lombard, A; van Niekerk, A; Visser, L

    1996-12-01

    Preparing student nurses for the profession is a complex task for nurse educators; especially when dealing with the development of personal and interpersonal skills, qualities and values held in high esteem by the nursing profession and the community they serve. These researchers developed a model for formative evaluation of students by using the principles of inductive and deductive reasoning. This model was implemented in clinical practice situations and evaluated for its usefulness. It seems that the model enhanced the standards of nursing care because it had a positive effect on the behavior of students and they were better motivated; the model also improved interpersonal relationships and communication between practising nurses and students. The fact that students repeatedly use the model as a norm for self evaluation ensures that they are constantly reminded of the standards required of a professional nurse.

  17. Towards an accurate and computationally-efficient modelling of Fe(II)-based spin crossover materials.

    PubMed

    Vela, Sergi; Fumanal, Maria; Ribas-Arino, Jordi; Robert, Vincent

    2015-07-07

    The DFT + U methodology is regarded as one of the most-promising strategies to treat the solid state of molecular materials, as it may provide good energetic accuracy at a moderate computational cost. However, a careful parametrization of the U-term is mandatory since the results may be dramatically affected by the selected value. Herein, we benchmarked the Hubbard-like U-term for seven Fe(ii)N6-based pseudo-octahedral spin crossover (SCO) compounds, using as a reference an estimation of the electronic enthalpy difference (ΔHelec) extracted from experimental data (T1/2, ΔS and ΔH). The parametrized U-value obtained for each of those seven compounds ranges from 2.37 eV to 2.97 eV, with an average value of U = 2.65 eV. Interestingly, we have found that this average value can be taken as a good starting point since it leads to an unprecedented mean absolute error (MAE) of only 4.3 kJ mol(-1) in the evaluation of ΔHelec for the studied compounds. Moreover, by comparing our results on the solid state and the gas phase of the materials, we quantify the influence of the intermolecular interactions on the relative stability of the HS and LS states, with an average effect of ca. 5 kJ mol(-1), whose sign cannot be generalized. Overall, the findings reported in this manuscript pave the way for future studies devoted to understand the crystalline phase of SCO compounds, or the adsorption of individual molecules on organic or metallic surfaces, in which the rational incorporation of the U-term within DFT + U yields the required energetic accuracy that is dramatically missing when using bare-DFT functionals.

  18. B-F-Fe (129)

    NASA Astrophysics Data System (ADS)

    Carow-Watamura, U.; Louzguine, D. V.; Takeuchi, A.

    This document is part of Part 2 http://dx.doi.org/10.1007/97.etType="URL"/> 'Systems from B-Be-Fe to Co-W-Zr' of Subvolume B 'Physical Properties of Ternary Amorphous Alloys' of Volume 37 'Phase Diagrams and Physical Properties of Nonequilibrium Alloys' of Landolt-Börnstein - Group III 'Condensed Matter'. It contains the Chapter 'B-F-Fe (129)' with the content:

  19. C-Cr-Fe (181)

    NASA Astrophysics Data System (ADS)

    Carow-Watamura, U.; Louzguine, D. V.; Takeuchi, A.

    This document is part of Part 2 http://dx.doi.org/10.1007/97.etType="URL"/> 'Systems from B-Be-Fe to Co-W-Zr' of Subvolume B 'Physical Properties of Ternary Amorphous Alloys' of Volume 37 'Phase Diagrams and Physical Properties of Nonequilibrium Alloys' of Landolt-Börnstein - Group III 'Condensed Matter'. It contains the Chapter 'C-Cr-Fe (181)' with the content:

  20. Co-Fe-Zr (203)

    NASA Astrophysics Data System (ADS)

    Carow-Watamura, U.; Louzguine, D. V.; Takeuchi, A.

    This document is part of Part 2 http://dx.doi.org/10.1007/9getType="URL"/> 'Systems from B-Be-Fe to Co-W-Zr' of Subvolume B 'Physical Properties of Ternary Amorphous Alloys' of Volume 37 'Phase Diagrams and Physical Properties of Nonequilibrium Alloys' of Landolt-Börnstein - Group III 'Condensed Matter'. It contains the Chapter 'Co-Fe-Zr (203)' with the content:

  1. B-Fe-Ta (147)

    NASA Astrophysics Data System (ADS)

    Carow-Watamura, U.; Louzguine, D. V.; Takeuchi, A.

    This document is part of Part 2 http://dx.doi.org/10.1007/97.etType="URL"/> 'Systems from B-Be-Fe to Co-W-Zr' of Subvolume B 'Physical Properties of Ternary Amorphous Alloys' of Volume 37 'Phase Diagrams and Physical Properties of Nonequilibrium Alloys' of Landolt-Börnstein - Group III 'Condensed Matter'. It contains the Chapter 'B-Fe-Ta (147)' with the content:

  2. Co-Fe-Tb (202)

    NASA Astrophysics Data System (ADS)

    Carow-Watamura, U.; Louzguine, D. V.; Takeuchi, A.

    This document is part of Part 2 http://dx.doi.org/10.1007/97.etType="URL"/> 'Systems from B-Be-Fe to Co-W-Zr' of Subvolume B 'Physical Properties of Ternary Amorphous Alloys' of Volume 37 'Phase Diagrams and Physical Properties of Nonequilibrium Alloys' of Landolt-Börnstein - Group III 'Condensed Matter'. It contains the Chapter 'Co-Fe-Tb (202)' with the content:

  3. B-Fe-Tb (148)

    NASA Astrophysics Data System (ADS)

    Carow-Watamura, U.; Louzguine, D. V.; Takeuchi, A.

    This document is part of Part 2 http://dx.doi.org/10.1007/9getType="URL"/> 'Systems from B-Be-Fe to Co-W-Zr' of Subvolume B 'Physical Properties of Ternary Amorphous Alloys' of Volume 37 'Phase Diagrams and Physical Properties of Nonequilibrium Alloys' of Landolt-Börnstein - Group III 'Condensed Matter'. It contains the Chapter 'B-Fe-Tb (148)' with the content:

  4. A mechanistic, multiscale mathematical model of immunogenicity for therapeutic proteins: part 2-model applications.

    PubMed

    Chen, X; Hickling, T P; Vicini, P

    2014-09-03

    A mechanistic, multiscale mathematical model of immunogenicity for therapeutic proteins was built by recapitulating key underlying known biological processes for immunogenicity. The model is able to simulate immune responses based on protein-specific antigenic properties (e.g., number of T-epitopes and their major histocompatibility complex (MHC)-II binding affinities) and host-specific immunological/physiological characteristics (e.g., MHC-II allele genotype, drug clearance rate). Preliminary validation was performed using mouse studies with antigens such as ovalbumin (OVA) or OVA-derived peptide. Further, using adalimumab as an example therapeutic protein, the model is able to simulate immune responses against adalimumab in individual subjects and in a population, and also provides estimations of immunogenicity incidence and drug exposure reduction that can be validated experimentally. This is a first attempt at modeling immunogenicity of biologics, so the model simulations should be used to help understand the immunogenicity mechanisms and impacting factors, rather than making direct predictions. This prototype model needs to be subjected to extensive experimental validation and refinement before fulfilling its ultimate mission of predicting immunogenicity. Nevertheless, the current model could potentially set up the starting framework to integrate various in silico, in vitro, in vivo, and clinical immunogenicity assessment results to help meet the challenge of immunogenicity prediction.

  5. 3 Neutrino mass experiments fit a strange 3 + 3 model, but will KATRIN reveal the model's unique 3-part signature?

    NASA Astrophysics Data System (ADS)

    Ehrlich, R.

    2016-12-01

    Evidence is presented in support of an unconventional 3 + 3 model of the neutrino mass eigenstates with specific m2 > 0 and m2 < 0 masses. The two large m2 > 0 masses of the model were originally suggested based on a SN 1987A analysis, and they were further supported by several dark matter fits. The new evidence for one of the m2 > 0 mass values comes from an analysis of published data from the three most precise tritium β - decay experiments. The KATRIN experiment by virtue of a unique 3-part signature should either confirm or reject the model in its entirety.

  6. Logistic distributed activation energy model--Part 1: Derivation and numerical parametric study.

    PubMed

    Cai, Junmeng; Jin, Chuan; Yang, Songyuan; Chen, Yong

    2011-01-01

    A new distributed activation energy model is presented using the logistic distribution to mathematically represent the pyrolysis kinetics of complex solid fuels. A numerical parametric study of the logistic distributed activation energy model is conducted to evaluate the influences of the model parameters on the numerical results of the model. The parameters studied include the heating rate, reaction order, frequency factor, mean of the logistic activation energy distribution, standard deviation of the logistic activation energy distribution. The parametric study addresses the dependence on the forms of the calculated α-T and dα/dT-T curves (α: reaction conversion, T: temperature). The study results would be very helpful to the application of the logistic distributed activation energy model, which is the main subject of the next part of this series.

  7. Analysis of the absorptive behavior of photopolymer materials. Part I. Theoretical modeling

    NASA Astrophysics Data System (ADS)

    Li, Haoyu; Qi, Yue; Guo, Jinxin; Sheridan, John T.

    2015-01-01

    Photopolymers have received a great deal of attention due to their broad range of applications. The variation of their absorptive behavior during exposure is pivotal to the study of such materials. A model combining the associated electromagnetics and photochemical kinetics is presented to describe these absorptive processes. Such a model is critical in describing both self-modulations during holographic recording and also self-focusing effects. To describe the photophysical and photochemical changes taking place, a modulated equivalent electrical conductivity is introduced. Temporal variations of the concentrations of dye, monomer, and polymer are then predicted using the modified nonlocal photopolymerization driven diffusion model. The numerical convergence of the model is examined. Comparisons between the predictions of the model and experimental results, for both acrylamide/polyvinyl alcohol and Phenanthrenequinone doped poly(methyl methacrylate) photopolymer materials, are presented and analyzed in Part II of this paper.

  8. 16 CFR Appendix B to Part 698 - Model Forms for Risk-Based Pricing and Credit Score Disclosure Exception Notices

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... Credit Score Disclosure Exception Notices B Appendix B to Part 698 Commercial Practices FEDERAL TRADE COMMISSION THE FAIR CREDIT REPORTING ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. B Appendix B to Part 698... set of circumstances as indicated by the title of that model form. 2. Model form B-1 is for use...

  9. The Stochastic Multicloud Model as part of an operational convection parameterisation in a comprehensive GCM

    NASA Astrophysics Data System (ADS)

    Peters, Karsten; Jakob, Christian; Möbis, Benjamin

    2015-04-01

    An adequate representation of convective processes in numerical models of the atmospheric circulation (general circulation models, GCMs) remains one of the grand challenges in atmospheric science. In particular, the models struggle with correctly representing the spatial distribution and high variability of tropical convection. It is thought that this model deficiency partly results from formulating current convection parameterisation schemes in a purely deterministic manner. Here, we use observations of tropical convection to inform the design of a novel convection parameterisation with stochastic elements. The novel scheme is built around the Stochastic MultiCloud Model (SMCM, Khouider et al 2010). We present the progress made in utilising SMCM-based estimates of updraft area fractions at cloud base as part of the deep convection scheme of a GCM. The updraft area fractions are used to yield one part of the cloud base mass-flux used in the closure assumption of convective mass-flux schemes. The closure thus receives a stochastic component, potentially improving modeled convective variability and coherence. For initial investigations, we apply the above methodology to the operational convective parameterisation of the ECHAM6 GCM. We perform 5-year AMIP simulations, i.e. with prescribed observed SSTs. We find that with the SMCM, convection is weaker and more coherent and continuous from timestep to timestep compared to the standard model. Total global precipitation is reduced in the SMCM run, but this reduces i) the overall error compared to observed global precipitation (GPCP) and ii) middle tropical tropospheric temperature biases compared to ERA-Interim. Hovmoeller diagrams indicate a slightly higher degree of convective organisation compared to the base case and Wheeler-Kiladis frequency wavenumber diagrams indicate slightly more spectral power in the MJO range.

  10. Projected current density comparison in tDCS block and smooth FE modeling.

    PubMed

    Indahlastari, Aprinda; Chauhan, Munish; Sadleir, Rosalind J

    2016-08-01

    Current density distribution and projected current density calculation following transcranial direct current stimulation (tDCS) forward model in a human head were compared between two modeling pipelines: block and smooth. Block model was directly constructed from MRI voxel resolution and simulated in C. Smooth models underwent a boundary smoothing process by applying recursive Gaussian filters and simulated in COMSOL. Three smoothing levels were added to determine their effects on current density distribution compared to block models. Median current density percentage differences were calculated in anterior superior temporal gyrus (ASTG), hippocampus (HIP), inferior frontal gyrus (IFG), occipital lobes (OCC) and precentral gyrus (PRC) and normalized against a baseline value. A maximum of + 20% difference in median current density was found for three standard electrode montages: F3-RS, T7-T8 and Cz-Oz. Furthermore, median current density percentage differences in each montage target brain structures were found to be within + 7%. Higher levels of smoothing increased median current density percentage differences in T7-T8 and Cz-Oz target structures. However, while demonstrating similar trends in each montage, additional smoothing levels showed no clear relationship between their smoothing effects and calculated median current density in the five cortical structures. Finally, relative L2 error in reconstructed projected current density was found to be 17% and 21% for block and smooth pipelines, respectively. Overall, a block model workflow may be a more attractive alternative for simulating tDCS stimulation because involves a shorter modeling time and independence from commercial modeling platforms.

  11. Local structures of Sr{sub 2}FeMnO{sub 5+y} (y=0, 0.5) and Sr{sub 2}Fe{sub 1.5}Cr{sub 0.5}O{sub 5} from reverse Monte Carlo modeling of pair distribution function data and implications for magnetic order

    SciTech Connect

    King, Graham; Ramezanipour, Farshid; Llobet, Anna; Greedan, John E.

    2013-02-15

    The local structures of the oxygen deficient perovskites Sr{sub 2}FeMnO{sub 5}, Sr{sub 2}FeMnO{sub 5.5}, and Sr{sub 2}Fe{sub 1.5}Cr{sub 0.5}O{sub 5} have been analyzed using neutron pair distribution function data. The results show that locally all three structures are more complex than implied by their average cubic structures and that the distributions of oxygen vacancies are not completely random on a local level. For both Sr{sub 2}FeMnO{sub 5+y} compounds it is found that there is no short range ordering of the Fe and Mn cations. For Sr{sub 2}Fe{sub 1.5}Cr{sub 0.5}O{sub 5} there is evidence to suggest that the Fe/Cr distribution is not completely random and is locally ordered such that there are fewer Fe--Fe nearest neighbor pairs than in a random distribution. Reverse Monte Carlo modeling of the pair distribution function data has provided the Fe--O, Mn--O, and Cr--O bond length distributions and information on the coordination numbers of the Fe, Mn, and Cr cations. In Sr{sub 2}FeMnO{sub 5} it is found that the Fe{sup 3+} cations are most often in 4-fold coordination but there is also a large amount of Fe{sup 3+} in 5-fold coordination and a small amount in 6-fold coordination. The Mn{sup 3+} is split between 5-fold and 6-fold coordination. The Mn--O bond length distributions indicate that the Mn{sup 3+}O{sub 6} octahedra and Mn{sup 3+}O{sub 5} square pyramids are locally Jahn-Teller distorted. In Sr{sub 2}FeMnO{sub 5.5} the Fe{sup 3+} is almost entirely 5 coordinate while the Mn{sup 4+} is almost entirely 6 coordinate. The Cr{sup 3+} in Sr{sub 2}Fe{sub 1.5}Cr{sub 0.5}O{sub 5} is almost entirely 6-fold coordinated, giving the Fe{sup 3+} an average coordination number of 4.67. In Sr{sub 2}FeMnO{sub 5} and Sr{sub 2}Fe{sub 1.5}Cr{sub 0.5}O{sub 5} the Fe{sup 3+} and Sr{sup 2+} cations undergo local displacements which are driven by the oxygen vacancies, while the Mn{sup 3+} and Cr{sup 3+} cations remain near their positions in the average structures. In Sr{sub 2

  12. Hybrid Soft Soil Tire Model (HSSTM). Part 1: Tire Material and Structure Modeling

    DTIC Science & Technology

    2015-04-28

    phenomenon is known as Mullin’s effect.  Instead of having a hysteresis loop in the stress-strain curves of the loading cycle, the hyperelastic... simulation results are plotted versus the test data across the entire simulation time span. Next, a linear line is curve -fitted to the resulted data points...commercially available vehicle simulation packages. Model parameters are obtained using a validated finite element tire model, modal analysis, and other

  13. Integration of Error Compensation of Coordinate Measuring Machines into Feature Measurement: Part I-Model Development.

    PubMed

    Calvo, Roque; D'Amato, Roberto; Gómez, Emilio; Domingo, Rosario

    2016-09-29

    The development of an error compensation model for coordinate measuring machines (CMMs) and its integration into feature measurement is presented. CMMs are widespread and dependable instruments in industry and laboratories for dimensional measurement. From the tip probe sensor to the machine display, there is a complex transformation of probed point coordinates through the geometrical feature model that makes the assessment of accuracy and uncertainty measurement results difficult. Therefore, error compensation is not standardized, conversely to other simpler instruments. Detailed coordinate error compensation models are generally based on CMM as a rigid-body and it requires a detailed mapping of the CMM's behavior. In this paper a new model type of error compensation is proposed. It evaluates the error from the vectorial composition of length error by axis and its integration into the geometrical measurement model. The non-explained variability by the model is incorporated into the uncertainty budget. Model parameters are analyzed and linked to the geometrical errors and uncertainty of CMM response. Next, the outstanding measurement models of flatness, angle, and roundness are developed. The proposed models are useful for measurement improvement with easy integration into CMM signal processing, in particular in industrial environments where built-in solutions are sought. A battery of implementation tests are presented in Part II, where the experimental endorsement of the model is included.

  14. Integration of Error Compensation of Coordinate Measuring Machines into Feature Measurement: Part I—Model Development

    PubMed Central

    Calvo, Roque; D’Amato, Roberto; Gómez, Emilio; Domingo, Rosario

    2016-01-01

    The development of an error compensation model for coordinate measuring machines (CMMs) and its integration into feature measurement is presented. CMMs are widespread and dependable instruments in industry and laboratories for dimensional measurement. From the tip probe sensor to the machine display, there is a complex transformation of probed point coordinates through the geometrical feature model that makes the assessment of accuracy and uncertainty measurement results difficult. Therefore, error compensation is not standardized, conversely to other simpler instruments. Detailed coordinate error compensation models are generally based on CMM as a rigid-body and it requires a detailed mapping of the CMM’s behavior. In this paper a new model type of error compensation is proposed. It evaluates the error from the vectorial composition of length error by axis and its integration into the geometrical measurement model. The non-explained variability by the model is incorporated into the uncertainty budget. Model parameters are analyzed and linked to the geometrical errors and uncertainty of CMM response. Next, the outstanding measurement models of flatness, angle, and roundness are developed. The proposed models are useful for measurement improvement with easy integration into CMM signal processing, in particular in industrial environments where built-in solutions are sought. A battery of implementation tests are presented in Part II, where the experimental endorsement of the model is included. PMID:27690052

  15. Macrotransport-solidification kinetics modeling of equiaxed dendritic growth. Part 1: Model development and discussion

    SciTech Connect

    Nastac, L.; Stefanescu, D.M.

    1996-12-01

    An analytical model that describes solidification of equiaxed dendrites has been developed for use in solidification kinetics-macrotransport modeling. It relaxes some of the assumptions made in previous models, such as the Dustin-Kurz, Rappaz-Thevoz, and Kanetkar-Stefanescu models. It is assumed that nuclei grow as unperturbed spheres until the radius of the sphere becomes larger than the minimum radius of instability. Then, growth of the dendrites is related to morphological instability and is calculated as a function of melt undercooling around the dendrite tips, which is controlled by the bulk temperature and the intrinsic volume average concentration of the liquid phase. When the general morphology of equiaxed dendrites is considered, the evolution of the fraction of solid is related to the interdendritic branching and dynamic coarsening (through the evolution of the specific interfacial areas) and to the topology and movement of the dendrite envelope (through the tip growth velocity and dendrite shape factor). The particular case of this model is the model for globulitic an overall solute and thermal balance around a growing equiaxed dendrite grain within a spherical closed system. Overall solute balance in the integral form is obtained by a complete analytical solution of the diffusion field in both liquid and solid phases. The bulk temperature is obtained from the solution of the macrotransport-solidification kinetics problem.

  16. 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.

    2011-09-01

    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 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., 2011) and a physically-motivated calving law based on horizontal spreading rates. The model is tested in experiments from the Marine Ice Sheet Model Intercomparison Project (MISMIP). A dynamic equilibrium simulation of Antarctica under present-day conditions is presented in Martin et al. (2011).

  17. Modeling of surface myoelectric signals--Part II: Model-based signal interpretation.

    PubMed

    Merletti, R; Roy, S H; Kupa, E; Roatta, S; Granata, A

    1999-07-01

    Experimental electromyogram (EMG) data from the human biceps brachii were simulated using the model described in [10] of this work. A multichannel linear electrode array, spanning the length of the biceps, was used to detect monopolar and bipolar signals, from which double differential signals were computed, during either voluntary or electrically elicited isometric contractions. For relatively low-level voluntary contractions (10%-30% of maximum force) individual firings of three to four-different motor units were identified and their waveforms were closely approximated by the model. Motor unit parameters such as depth, size, fiber orientation and length, location of innervation and tendonous zones, propagation velocity, and source width were estimated using the model. Two applications of the model are described. The first analyzes the effects of electrode rotation with respect to the muscle fiber direction and shows the possibility of conduction velocity (CV) over- and under-estimation. The second focuses on the myoelectric manifestations of fatigue during a sustained electrically elicited contraction and the interrelationship between muscle fiber CV, spectral and amplitude variables, and the length of the depolarization zone. It is concluded that a) surface EMG detection using an electrode array, when combined with a model of signal propagation, provides a useful method for understanding the physiological and anatomical determinants of EMG waveform characteristics and b) the model provides a way for the interpretation of fatigue plots.

  18. Treatment of non-ideality in the SPACCIM multiphase model - Part 1: Model development

    NASA Astrophysics Data System (ADS)

    Rusumdar, A. J.; Wolke, R.; Tilgner, A.; Herrmann, H.

    2016-01-01

    Ambient tropospheric deliquesced particles generally comprise a complex mixture of electrolytes, organic compounds, and water. Dynamic modeling of physical and chemical processes in this complex matrix is challenging. Thus, up-to-date multiphase chemistry models generally do not consider non-ideal solution effects. Therefore, the present study was aimed at presenting further development of the SPACCIM (Spectral Aerosol Cloud Chemistry Interaction Model) through treatment of solution non-ideality, which has not been considered before. The present paper firstly describes the model developments including (i) the implementation of solution non-ideality in aqueous-phase reaction kinetics in the SPACCIM framework, (ii) the advancements in the coupling scheme of microphysics and multiphase chemistry and (iii) the required adjustments of the numerical schemes, especially in the sparse linear solver and the calculation of the Jacobian. Secondly, results of sensitivity investigations are outlined, aiming at the evaluation of different activity coefficient modules and the examination of the contributions of different intermolecular forces to the overall activity coefficients. Finally, first results obtained with the new model framework are presented. The SPACCIM parcel model was developed and, so far, applied for the description of aerosol-cloud interactions. To advance SPACCIM also for modeling physical and chemical processes in deliquesced particles, the solution non-ideality has to be taken into account by utilizing activities in reaction terms instead of aqueous concentrations. The main goal of the extended approach was to provide appropriate activity coefficients for solved species. Therefore, an activity coefficient module was incorporated into the kinetic model framework of SPACCIM. Based on an intercomparison of different activity coefficient models and the comparison with experimental data, the AIOMFAC approach was implemented and extended by additional interaction

  19. Monitoring, field experiments, and geochemical modeling of Fe(II) oxidation kinetics in a stream dominated by net-alkaline coal-mine drainage, Pennsylvania, USA

    USGS Publications Warehouse

    Cravotta, Charles A.

    2015-01-01

    Watershed-scale monitoring, field aeration experiments, and geochemical equilibrium and kinetic modeling were conducted to evaluate interdependent changes in pH, dissolved CO2, O2, and Fe(II) concentrations that typically take place downstream of net-alkaline, circumneutral coal-mine drainage (CMD) outfalls and during aerobic treatment of such CMD. The kinetic modeling approach, using PHREEQC, accurately simulates observed variations in pH, Fe(II) oxidation, alkalinity consumption, and associated dissolved gas concentrations during transport downstream of the CMD outfalls (natural attenuation) and during 6-h batch aeration tests on the CMD using bubble diffusers (enhanced attenuation). The batch aeration experiments demonstrated that aeration promoted CO2 outgassing, thereby increasing pH and the rate of Fe(II) oxidation. The rate of Fe(II) oxidation was accurately estimated by the abiotic homogeneous oxidation rate law −d[Fe(II)]/dt = k1·[O2]·[H+]−2·[Fe(II)] that indicates an increase in pH by 1 unit at pH 5–8 and at constant dissolved O2 (DO) concentration results in a 100-fold increase in the rate of Fe(II) oxidation. Adjusting for sample temperature, a narrow range of values for the apparent homogeneous Fe(II) oxidation rate constant (k1′) of 0.5–1.7 times the reference value of k1 = 3 × 10−12 mol/L/min (for pH 5–8 and 20 °C), reported by Stumm and Morgan (1996), was indicated by the calibrated models for the 5-km stream reach below the CMD outfalls and the aerated CMD. The rates of CO2 outgassing and O2ingassing in the model were estimated with first-order asymptotic functions, whereby the driving force is the gradient of the dissolved gas concentration relative to equilibrium with the ambient atmosphere. Although the progressive increase in DO concentration to saturation could be accurately modeled as a kinetic function for the conditions evaluated, the simulation of DO as an instantaneous equilibrium process did not affect the

  20. Incorporation of composite defects from ultrasonic NDE into CAD and FE models

    NASA Astrophysics Data System (ADS)

    Bingol, Onur Rauf; Schiefelbein, Bryan; Grandin, Robert J.; Holland, Stephen D.; Krishnamurthy, Adarsh

    2017-02-01

    Fiber-reinforced composites are widely used in aerospace industry due to their combined properties of high strength and low weight. However, owing to their complex structure, it is difficult to assess the impact of manufacturing defects and service damage on their residual life. While, ultrasonic testing (UT) is the preferred NDE method to identify the presence of defects in composites, there are no reasonable ways to model the damage and evaluate the structural integrity of composites. We have developed an automated framework to incorporate flaws and known composite damage automatically into a finite element analysis (FEA) model of composites, ultimately aiding in accessing the residual life of composites and make informed decisions regarding repairs. The framework can be used to generate a layer-by-layer 3D structural CAD model of the composite laminates replicating their manufacturing process. Outlines of structural defects, such as delaminations, are automatically detected from UT of the laminate and are incorporated into the CAD model between the appropriate layers. In addition, the framework allows for direct structural analysis of the resulting 3D CAD models with defects by automatically applying the appropriate boundary conditions. In this paper, we show a working proof-of-concept for the composite model builder with capabilities of incorporating delaminations between laminate layers and automatically preparing the CAD model for structural analysis using a FEA software.

  1. An animal model for open femur fracture and osteomyelitis: Part I.

    PubMed

    Lindsey, Brock A; Clovis, Nina B; Smith, E Suzanne; Salihu, Sydha; Hubbard, David F

    2010-01-01

    Infection is an everyday problem in orthopaedics and is quite common in open fracture management. To study this process and provide a basis to prevent infection, we developed a model that includes trauma (blunt fracture in the fashion of Bonnarens and Einhorn), surgical stabilization (standardized intramedullary K-wire fixation), and infection (Staphylococcus aureus inoculum). In this two-part study, we found that 10(2) colony-forming units of inoculum produced an optimal infection rate of 90-100%, which substantially challenged the immune system without overwhelming sepsis. We hypothesized that, in traumatic fractures, there is a specific immunological response that may lead to an increased rate of infection. In Part 2, we demonstrated immunosuppression (decreased Interleukin-12 levels) at days 6, 10, and 12 after fracture fixation versus nonfractured control groups (p < 0.05). This study describes a rat model of femur factures with osteomyelitis that allows investigation of posttraumatic immunosuppression.

  2. A basket two-part model to analyze medical expenditure on interdependent multiple sectors.

    PubMed

    Sugawara, Shinya; Wu, Tianyi; Yamanishi, Kenji

    2016-09-01

    This study proposes a novel statistical methodology to analyze expenditure on multiple medical sectors using consumer data. Conventionally, medical expenditure has been analyzed by two-part models, which separately consider purchase decision and amount of expenditure. We extend the traditional two-part models by adding the step of basket analysis for dimension reduction. This new step enables us to analyze complicated interdependence between multiple sectors without an identification problem. As an empirical application for the proposed method, we analyze data of 13 medical sectors from the Medical Expenditure Panel Survey. In comparison with the results of previous studies that analyzed the multiple sector independently, our method provides more detailed implications of the impacts of individual socioeconomic status on the composition of joint purchases from multiple medical sectors; our method has a better prediction performance.

  3. The normal state properties of nano-sized CoFe{sub 2}O{sub 4} added Bi-based superconductors in bipolaron model

    SciTech Connect

    Ben Salem, M. K.; Slimani, Y.; Hannachi, E.; Hamrita, A.; Ben Azzouz, F.; Ben Salem, M.

    2013-12-16

    The effect of nano-sized CoFe{sub 2}O{sub 4} particles (10 nm in diameter) addition on the structure and the normal state transport properties of polycrystalline Bi-based superconductors were systematically studied. The additional amount, x wt.%, of CoFe{sub 2}O{sub 4} in this case varied from 0.0 to 1 wt.% of the total mass of the sample. Phase analysis by X-ray diffraction (XRD) and Electrical resistance as a function of temperature, ρ(T) were carried out. Nano-sized particles addition modifies the electrical behavior of the normal state with increasing the CoFe{sub 2}O{sub 4} concentration. The bipolaron model can explain properly the normal state resistivity of the samples.

  4. XPS and AES analysis of passive films on Fe-25Cr-X (X = Mo, V, Si and Nb) model alloys.

    PubMed

    Hubschmid, C; Landolt, D; Mathieu, H J

    1995-10-01

    Corrosion resistance of stainless steel is due to the presence of a thin passive film of typically 1-2 nm thickness. The influence of ternary alloying elements on the composition of passive films on Fe-Cr alloys and their pitting corrosion resistance has been investigated. Iron-chromium alloys were analyzed by XPS and AES with model alloys (Fe-25Cr-X with X = at % Mo, Si, V and Nb) formed in sulphate solution in the presence and absence of chloride ions. All ternary alloying elements increase the pitting potential compared to the corresponding binary alloy. Films formed in chloride containing sulphate solution contain both electrolyte anions. Scanning Auger microscopy reveals that for a two phase system such as Fe-25Cr-11Nb, the dendritic phase is enriched with chromium, while essentially all of the niobium is located in the interdendritic eutectic.

  5. Calculations of α/γ phase boundaries in Fe-C-X1X2 systems from the central atoms model

    NASA Astrophysics Data System (ADS)

    Tanaka, T.; Aaronson, H. I.; Enomoto, M.

    1995-03-01

    The α/γ phase boundaries in Fe-C-X1-X2 quaternary alloys (where X1 = Mn and X2 = Si, Ni, and Co, successively) are calculated from the Central Atoms model, as generalized to multi-component systems by Foo and Lupis. The interaction parameters are evaluated from the Wagner interaction parameters in ternary iron alloys reported in the literature or estimated from the interaction parameters in binary alloys. Two equilibrium conditions, para- and ortho-equilibrium, are utilized. In the Fe-C-Mn-Si system, a mixed state of equilibrium, in which orthoequilibrium is achieved with respect to C and Si while the other two substitutional elements (Fe and Mn) are assumed to be immobile (paraequilibrium), is also considered. The calculated phase boundaries are employed to evaluate the free energy change for the nucleation and the growth kinetics of proeutectoid ferrite in these alloys in companion articles.

  6. Thermal modeling of large prismatic LiFePO4/graphite battery. Coupled thermal and heat generation models for characterization and simulation

    NASA Astrophysics Data System (ADS)

    Damay, Nicolas; Forgez, Christophe; Bichat, Marie-Pierre; Friedrich, Guy

    2015-06-01

    This paper deals with the thermal modeling of a large prismatic Li-ion battery (LiFePO4/graphite). A lumped model representing the main thermal phenomena in the cell, in and outside the casing, is hereby proposed. Most of the parameters are determined analytically using physical and geometrical properties. The heat capacity, the internal and the interfacial thermal resistances between the battery and its cooling system are experimentally identified. On the other hand, the heat sources modeling is considered to be one of the most difficult task. In order to overcome this problem, a heat generation model is included. More specifically, the electrical losses are computed thanks to an electrical model which is represented by an equivalent electric circuit. A method is also proposed for parameter determination which is based on a quasi-steady state assumption. It also takes into account the battery heating during characterization which is the temperature variation due to heat generation during current pulses. This temperature variation is estimated thanks to the coupled thermal and heat generation models. The electrical parameters are determined as function of state of charge (SoC), temperature and current. Finally, the proposed coupled models are experimentally validated with a precision of 1 °C.

  7. Kernel Density Reconstruction for Lagrangian Photochemical Modelling. Part 1: Model Formulation and Preliminary Tests

    SciTech Connect

    Monforti, F; Vitali, L; Bellasio, R; Bianconi, R

    2006-02-21

    In this paper a new approach to photochemical modeling is investigated and a lagrangian particle model named Photochemical Lagrangian Particle Model (PLPM) is described. Lagrangian particle models are a consolidated tool to deal with the dispersion of pollutants in the atmosphere. Good results have been obtained dealing with inert pollutants. In recent years, a number of pioneering works have shown as Lagrangian models can be of great interest when dealing with photochemistry, provided that special care is given in the reconstruction of chemicals concentration in the atmosphere. Density reconstruction can be performed through the so called ''box counting'' method: an Eulerian grid for chemistry is introduced and density is computed counting particles in each box. In this way one of the main advantages of the Lagrangian approach, the grid independence, is lost. Photochemical reactions are treated in PLPM by means of the complex chemical mechanism SAPRC90 and four density reconstruction methods have been developed, based on the kernel density estimator approach, in order to obtain grid-free accurate concentrations. These methods are all fully grid-free but they differ each other in considering local or global features of the particles distribution, in treating the Cartesian directions separately or together and in being based on receptors or particles positions in space.

  8. 12 CFR Appendix C to Part 334 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2014 CFR

    2014-01-01

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  9. 12 CFR Appendix C to Part 571 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2010 CFR

    2010-01-01

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  10. 12 CFR Appendix C to Part 571 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

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  11. 12 CFR Appendix C to Part 571 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2014 CFR

    2014-01-01

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  12. 12 CFR Appendix C to Part 334 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

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  13. 12 CFR Appendix C to Part 334 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2011 CFR

    2011-01-01

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  14. 12 CFR Appendix C to Part 334 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2013 CFR

    2013-01-01

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  15. 12 CFR Appendix C to Part 717 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2014 CFR

    2014-01-01

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  16. Microstructure Engineering in Hot Strip Mills, Part 1 of 2: Integrated mathematical Model

    SciTech Connect

    J.K. Brimacombe; I.V. Samaraseker; E.B. Hawbolt; T.R. Meadowcroft; M. Militzer; W.J. Pool; D.Q. Jin

    1998-09-30

    This report describes the work of developing an integrated model used to predict the thermal history, deformation, roll forces, microstructural evaluation and mechanical properties of steel strip in a hot-strip mill. This achievement results from a join research effort that is part of the American Iron and Steel Institute's (AISI) Advanced Process Control Program, a collaboration between the U.S. DOE and fifteen North American steel makers.

  17. Internal Blast in a Compartment-type Vessel. Part 1: Finite Element Modeling Investigation

    DTIC Science & Technology

    2012-11-01

    as the raytracer approach, were not part of this work but should be addressed in the future. The second investigation discusses different issues...suffisamment large pour inclure le compartiment au complet. Des méthodes alternatives, telle que l’approche ‘ raytracer ’, n’ont pas fait l’objet de ce...development and validation of a raytracer and its coupling with LS-DYNA will be addressed for modeling the shock loading in the first compartment. iv

  18. Uncertainty and variability of infiltration at Yucca Mountain: Part 1. Numerical model development

    NASA Astrophysics Data System (ADS)

    Stothoff, Stuart A.

    2013-06-01

    The U.S. Nuclear Regulatory Commission investigated climate and infiltration at Yucca Mountain to (i) understand important controls and uncertainties influencing percolation through the unsaturated zone on multimillennial time scales and (ii) provide flux boundary conditions for up to 1 million years in performance assessment models of the proposed Yucca Mountain repository. This first part of a two-part series describes a procedure for abstracting the results from detailed numerical simulations of local-scale infiltration into a site-scale model considering uncertainty and variability in distributed net infiltration. Part 2 describes site-scale model results and corroboration. A detailed one-dimensional numerical model was used to estimate bare-soil net infiltration at the scales of hours and meters for 442 soil, bedrock, and climate combinations. The set of results are abstracted into three parametric response functions for decadal-average bare-soil infiltration given hydraulic and climatic parameters. The three abstractions describe deep soil, shallow soil over a coarser layer, and shallow soil over a finer layer. The site-scale model considers spatial variability and uncertainty of the input parameters on a 30 m grid, using the abstractions independently in each cell. Two additional abstractions account for overland flow and vegetation. The model uses Monte Carlo simulation, with all input parameters uncertain and spatially variable, to calculate the mean and standard deviation of net infiltration in each grid cell for selected climate states. Using abstractions rather than detailed simulations speeds calculation of infiltration realizations by many orders of magnitude relative to a detailed simulation.

  19. A model for lignin alteration - Part I: A kinetic reaction-network model

    USGS Publications Warehouse

    Payne, D.F.; Ortoleva, P.J.

    2001-01-01

    A new quantitative model is presented which simulates the maturation of lignin-derived sedimentary organic matter under geologic conditions. In this model, compositionally specific reactants evolve to specific intermediate and mobile products through balanced, nth order processes, by way of a network of sequential and parallel reactions. The chemical kinetic approach is based primarily on published observed structural transformations of naturally matured, lignin-derived, sedimentary organic matter. Assuming that Upper Cretaceous Williams Fork coal in the Piceance Basin is primarily lignin-derived, the model is calibrated for the Multi-Well Experiment(MWX) Site in this basin. This kind of approach may be applied to other selectively preserved chemical components of sedimentary organic matter. ?? 2001 Elsevier Science Ltd. All rights reserved.

  20. Petroleum Market Model of the National Energy Modeling System. Part 1

    SciTech Connect

    1997-12-18

    The purpose of this report is to define the objectives of the Petroleum Market Model (PMM), describe its basic approach, and provide detail on how it works. This report is intended as a reference document for model analysts, users, and the public. The PMM models petroleum refining activities, the marketing of petroleum products to consumption regions, the production of natural gas liquids in gas processing plants, and domestic methanol production. The PMM projects petroleum product prices and sources of supply for meeting petroleum product demand. The sources of supply include crude oil, both domestic and imported; other inputs including alcohols and ethers; natural gas plant liquids production; petroleum product imports; and refinery processing gain. In addition, the PMM estimates domestic refinery capacity expansion and fuel consumption. Product prices are estimated at the Census division level and much of the refining activity information is at the Petroleum Administration for Defense (PAD) District level.