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

    NASA Astrophysics Data System (ADS)

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

    2015-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2015-01-01

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

  3. A thermodynamic model of nickel smelting and direct high-grade nickel matte smelting processes: Part II. distribution behaviors of Ni, Cu, Co, Fe, As, Sb, and Bi

    NASA Astrophysics Data System (ADS)

    Tan, Pengfu; Neuschütz, Dieter

    2001-04-01

    A thermodynamic model has been developed to predict the distribution behavior of Ni, Cu, Co, Fe, S, As, Sb, and Bi in nickel smelting and direct high-grade nickel matte smelting processes. The model has been validated by numerous experimental data and industrial data with a wide range of operating conditions. The effect of operating conditions on the distributions of Ni, Cu, Co, As, Sb, and Bi among the gas, matte, and slag phases has been investigated. It was found that the distribution behavior of Ni, Co, Cu, As, Sb, and Bi in the nickel smelting furnace depends on process parameters such as the smelting temperature, matte grade, oxygen enrichment, Fe/SiO2 ratio in the slag, Cu/Ni ratio in charge, and oil/air ratio. The parameters also have an influence on the behavior of Fe3O4 in the slag.

  4. 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.

  5. 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

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

    PubMed

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

    2014-03-01

    Compartmentalization is a major prerequisite for the origin of life on earth according to Wächtershäuser "Iron-Sulfur-World". The hypothesis is mainly based on an autocatalytic inorganic energy reproducing redox system consisting of iron and sulfur as requirement for the subsequent synthesis of complex organic structures. Here, we modified [FeFe]-hydrogenase models by means of covalent coupling to either oleic acid or the amphiphilic block copolymer polybutadiene-polyethyleneoxide (PB-PEO) and incorporated those into the membranes of vesicles composed of phospholipids (liposomes) or the unmodified amphiphilic polymer (polymersomes). We employed a [2Fe-2S] cluster as a hydrogenase model, since these structures are known to be suitable catalysts for the generation of H2 in the presence of weak acids. Successful incorporation was confirmed by spectrophotometric iron quantification and the vesicles formed were characterized by size determination (photon correlation spectroscopy (PCS)), and zeta potential as well as by cryo-transmission electron microscopy (Cryo-TEM). The modified models could be incorporated into liposomes or polymersomes up to molar proportions of 3.15% and 28%, respectively. Due to the immobilization in vesicular bilayers the [FeFe]-hydrogenase models can even exhibit catalytic action under the particular conditions of the intravesicular microenvironment. Our results suggest that the vesicular systems described may be applied as a nanoreactor for the reduction of encapsulated substances by generating hydrogen and thus as a minimal cell model. PMID:24006843

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

    PubMed

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

    2014-03-01

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

  8. A sterically stabilized FeI-FeI semi-rotated conformation of [FeFe] hydrogenase subsite model.

    PubMed

    Goy, Roman; Bertini, Luca; Elleouet, Catherine; Görls, Helmar; Zampella, Giuseppe; Talarmin, Jean; De Gioia, Luca; Schollhammer, Philippe; Apfel, Ulf-Peter; Weigand, Wolfgang

    2015-01-28

    The [FeFe] hydrogenase is a highly sophisticated enzyme for the synthesis of hydrogen via a biological route. The rotated state of the H-cluster in the [Fe(I)Fe(I)] form was found to be an indispensable criteria for an effective catalysis. Mimicking the specific rotated geometry of the [FeFe] hydrogenase active site is highly challenging as no protein stabilization is present in model compounds. In order to simulate the sterically demanding environment of the nature's active site, the sterically crowded meso-bis(benzylthio)diphenylsilane (2) was utilized as dithiolate linker in an [2Fe2S] model complex. The reaction of the obtained hexacarbonyl complex 3 with 1,2-bis(dimethylphosphino)ethane (dmpe) results three different products depending on the amount of dmpe used in this reaction: [{Fe2(CO)5{μ-(SCHPh)2SiPh2}}2(μ-dmpe)] (4), [Fe2(CO)5(κ(2)-dmpe){μ-(SCHPh)2SiPh2}] (5) and [Fe2(CO)5(μ-dmpe){μ-(SCHPh)2SiPh2}] (6). Interestingly, the molecular structure of compound 5 shows a [FeFe] subsite comprising a semi-rotated conformation, which was fully characterized as well as the other isomers 4 and 6 by elemental analysis, IR and NMR spectroscopy, X-ray diffraction analysis (XRD) and DFT calculations. The herein reported model complex is the first example so far reported for [Fe(I)Fe(I)] hydrogenase model complex showing a semi-rotated geometry without the need of stabilization via agostic interactions (Fe···H-C).

  9. Models (Part 1).

    ERIC Educational Resources Information Center

    Callison, Daniel

    2002-01-01

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

  10. Models, Part IV: Inquiry Models.

    ERIC Educational Resources Information Center

    Callison, Daniel

    2002-01-01

    Discusses models for information skills that include inquiry-oriented activities. Highlights include WebQuest, which uses Internet resources supplemented with videoconferencing; Minnesota's Inquiry Process based on the Big Six model for information problem-solving; Indiana's Student Inquiry Model; constructivist learning models for inquiry; and…

  11. Models, Part V: Composition Models.

    ERIC Educational Resources Information Center

    Callison, Daniel

    2003-01-01

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

  12. Effect of te on morphological transitions in Fe-C-Si alloys: Part ii. Auger analysis

    NASA Astrophysics Data System (ADS)

    Verhoeven, J. D.; Bevolo, A. J.; Park, J. S.

    1989-09-01

    The directionally solidified Fe-3.4 wt pct C-2 wt pct Si-0.06 wt pct Te alloys of Part I were fractured inside a scanning Auger microscope. The fracture surfaces were characterized, and fracture was found to occur predominantly along the graphite/iron interfaces of the type D gray structures. The iron/graphite interfaces were found to be covered with Te having a measured thickness of one monolayer. The effect of this selective adsorption of the Te upon the strong structure control which Te produces in cast iron is discussed in terms of current models.

  13. Hydrodynamic Modelling and Experimental Analysis of FE-DMFC Stacks

    NASA Astrophysics Data System (ADS)

    Kablou, Yashar

    Direct methanol fuel cells (DMFCs) present some unique features such as having liquid fuel, quick refueling process, compact design and high energy density. These characteristics make them incredibly suitable as a promising power source for portable electronic applications, such as cell phones or laptop computers. Despite of these positive aspects, the commercial development of DMFCs has nevertheless been hindered by some important issues such as, carbon dioxide formation at the anode compartment and, methanol crossover through the membrane. Many researchers have tried to model the two-phase flow behavior inside the DMFC anode compartment using the "homogenous flow modelling" approach, which has proven to be inaccurate specially when dealing with DMFC stacks. On the other hand, several strategies to prevent methanol crossover have been suggested in the literature, including the use of a flowing electrolyte between the DMFC anode and cathode compartments. Preliminary tests on flowing electrolyte direct methanol fuel cells (FE-DMFCs) have shown promising results; however, further investigation should be carried out on the stack level. In the first part of this study, a quasi two-dimensional numerical model was developed, to predict the two-phase flow behavior within the DMFC anode compartment, both in single cell and stack levels. Various types of flow modelling approaches and void fraction correlations were utilized to estimate the pressure drop across the anode compartment. It was found that the "separated flow modelling" approach, as well as CISE correlation for void fraction (developed at the CISE labs in Milan), yield the best results. In the second part, a five-cell FE-DMFC stack unit with a parallel serpentine flow bed design and U-type manifold configuration, was developed and tested at various operating conditions. It was found that, the flowing electrolyte effectively reduced methanol crossover and, improved the stack performance.

  14. Asmparts: assembly of biological model parts.

    PubMed

    Rodrigo, Guillermo; Carrera, Javier; Jaramillo, Alfonso

    2007-12-01

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

  15. Asmparts: assembly of biological model parts

    PubMed Central

    Rodrigo, Guillermo; Carrera, Javier

    2008-01-01

    We propose a new computational tool to produce models of biological systems by assembling models from biological parts. Our software not only takes advantage of modularity, but it also enforces standardisation in part characterisation by considering a model of each part. We have used model parts in SBML to design transcriptional networks. Our software is open source, it works in linux and windows platforms, and it could be used to automatically produce models in a server. Our tool not only facilitates model design, but it will also help to promote the establishment of a registry of model parts. PMID:19003441

  16. 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.

  17. 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.

  18. Harmonic and anharmonic dynamics of Fe-CO and Fe-O(2) in heme models.

    PubMed Central

    Rovira, C; Parrinello, M

    2000-01-01

    We present density-functional molecular dynamics simulations of FeP(Im)(AB) heme models (AB = CO, O(2), Im = imidazole) as a way of sketching the dynamic motion of the axial ligands at room temperature. The FeP(Im)(CO) model is characterized by an essentially upright FeCO unit, undergoing small deviations with respect to its linear equilibrium structure (bending and tilting up to 10 degrees and 7 degrees, often occur). The motion of the carbon monoxide ligand is found to be quite complex and fast, its projection on the porphyrin plane sampling all the porphyrin quadrants in a short time ( approximately 0.5 ps). Simultaneously, the imidazole ligand rotates slowly around the Fe-N(epsilon) bond. In contrast to carbon monoxide, the oxygen ligand in FeP(Im)(O(2)) prefers a conformation where the projection of the O-O axis on the porphyrin plane bisects one of the porphyrin quadrants. A transition to other quadrants takes place through an O-O/Fe-N(p) overlapping conformation, within 4-6 ps. Further details of these mechanisms and their implications are discussed. PMID:10620276

  19. Kinetics of FeS precipitation: Part 1. Competing reaction mechanisms

    NASA Astrophysics Data System (ADS)

    Rickard, David

    1995-11-01

    The kinetics of the fast precipitation reaction between aqueous iron (II) and dissolved sulfide at 25°C can be interpreted in terms of two competing reactions. The first may be represented by Fe 2+ + H2S → FeS(s) + 2 H+ This can be described by an observed rate law - d[aH 2S]/dt = k11[aH 2S] where k' 1, is the observed first order rate constant with a value of 90 ± 10 s -1, [ cH 2S] is the concentration of dissolved H 2S in moles per liter, and t is time in seconds. The rate law is consistent with an Eigen-Wilkins model of the process in which the rate is described by d[FeS]/dt = - d[ aH2S]/dt = k1[ aFe2+][aH 2S], where aH 2S and aFe 2+ are the formally dimensionless hydrogen sulfide and Fe(II) activities which are represented on a moles·liter -1 scale for experimental and practical convenience. The logarithm of k1, the theoretical Eigen-Wilkins reaction rate constant, has a value of 7 ± 1 liters·mole -1·s -1. The second reaction may be represented by Fe 2 + 2HS - → Fe(HS) 2(s) The rate of this reaction may be described by an observed rate law of the form - d[aHS -]/ dt = k21[aHS -] 2 where [ aHS -] is the formally dimensionless bisulfide activity which is represented on a moles·liter -1 scale for experimental convenience. The observed second order rate constant, k' 2, has a value of 1.3 × 10 7 liters·mole -1·s -1 at 25°C. The result is consistent with an Eigen-Wilkins model of the process in which k21[aFe 2+][aHS -] 2 where aFe 2+ is the dissolved Fe(II) activity and the logarithm of k2, the Eigen-Wilkins reaction rate constant, has a value of 12.5 ± 1 liters 2·mole -2·s -1. The theoretical interpretation of both reactions suggests that the rates are direct functions of the ion activity products of the iron sulfide precipitates. The second stage of the reaction involves the condensation of Fe(SH) 2 to FeS with the release of dissolved sulfide back to solution: Fe(SH) 2( s)→FeS( s)+H 2S This reaction is relatively slow and results in a

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

    SciTech Connect

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

    2007-11-01

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

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

    PubMed

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

    2015-09-01

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

  2. 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.

  3. 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.

  4. Reactions of [FeFe]-hydrogenase models involving the formation of hydrides related to proton reduction and hydrogen oxidation.

    PubMed

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

    2013-09-14

    [FeFe]-hydrogenases are enzymes in nature that catalyze the reduction of protons and the oxidation of H2 at neutral pH with remarkably high activities and incredibly low overpotential. Structural and functional biomimicking of the active site of [FeFe]-hydrogenases can provide helpful hints for elucidating the mechanism of H2 evolution and uptake at the [FeFe]-hydrogenase active site and for designing bioinspired catalysts to replace the expensive noble metal catalysts for H2 generation and uptake. This perspective focuses on the recent progress in the formation and reactivity of iron hydrides closely related to the processes of proton reduction and hydrogen oxidation mediated by diiron dithiolate complexes. The second section surveys the bridging and terminal hydride species formed from various diiron complexes as well as the intramolecular proton transfer. The very recent progress in H2 activation by diiron dithiolate models are reviewed in the third section. In the concluding remarks and outlook, the differences in structure and catalytic mechanism between the synthetic models and the native [FeFe]-H2ase active site are compared and analyzed, which may cause the need for a significantly larger driving force and may lead to lower activities of synthetic models than the [FeFe]-H2ases for H2 generation and uptake.

  5. 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.}

  6. 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.

  7. Precipitation Modeling in Nitriding in Fe-M Binary System

    NASA Astrophysics Data System (ADS)

    Tomio, Yusaku; Miyamoto, Goro; Furuhara, Tadashi

    2016-10-01

    Precipitation of fine alloy nitrides near the specimen surface results in significant surface hardening in nitriding of alloyed steels. In this study, a simulation model of alloy nitride precipitation during nitriding is developed for Fe-M binary system based upon the Kampmann-Wagner numerical model in order to predict variations in the distribution of precipitates with depth. The model can predict the number density, average radius, and volume fraction of alloy nitrides as a function of depth from the surface and nitriding time. By a comparison with the experimental observation in a nitrided Fe-Cr alloy, it was found that the model can predict successfully the observed particle distribution from the surface into depth when appropriate solubility of CrN, interfacial energy between CrN and α, and nitrogen flux at the surface are selected.

  8. Evaluation of the nucleation and coarsening kinetic behavior of the secondary hardening carbide of Fe-HCo-10Ni-1Mo-0.16C steel at two chromium levels, using an analytical and modeling approach: Part II

    NASA Astrophysics Data System (ADS)

    Oh, Y.; Machmeier, P. M.; Matuszewski, T.; Ayer, R.

    1997-06-01

    The effect of 1 % Cr addition on the resistivity during preaging and peak aging of an AF1410 based steel was examined by analytical and modeling approaches. The increased kinetics of aging resulting from a chromium addition, due to a variety of complex microstructural changes,was analyzed by Avrami-Mehl and Wert-Zener formulations, which were modified so that the exponent was a function of time. Using a eneralized Avrami equation, it was shown that the nucleation rate, N(t), at short aging times was large but became a rapidly declining function as N(t) approaches zero in a supersaturated system. A mathematical solution, using AF1410 steel carbide growth data at 510 °C, confirmed reported experimental evidence of second-stage carbide nucleation at 1 to 2 h.

  9. 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.

  10. 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.

  11. Thermodynamic Modeling of the Cr-Fe-S System

    NASA Astrophysics Data System (ADS)

    Waldner, Peter

    2014-02-01

    All known phases of the chromium-iron-sulfur ternary system are taken into consideration within a thermodynamic analysis of phase equilibria and thermodynamic data at 1 bar total pressure over the entire composition range between 298.15 K (25 °C) and temperatures greater than the liquidus. The modeling is based on recent evaluations of the Fe-S and Cr-S binary subsystems. The extended modified quasi-chemical model is applied for the liquid chromium-iron-sulfur phase. The Gibbs energy of solid solution phases as high-temperature chromium-iron pyrrhotite and the thiospinel Daubréelite is described by sublattice models within the framework of the compound energy formalism. Analysis of complex phase relations is now possible on the basis of a consistent thermodynamic description of the system. The thermodynamic modeling presented can be combined with models of other metal-sulfur systems to develop a thermodynamic multicomponent/multiphase database.

  12. The Model [NiFe]-Hydrogenases of Escherichia coli.

    PubMed

    Sargent, F

    2016-01-01

    In Escherichia coli, hydrogen metabolism plays a prominent role in anaerobic physiology. The genome contains the capability to produce and assemble up to four [NiFe]-hydrogenases, each of which are known, or predicted, to contribute to different aspects of cellular metabolism. In recent years, there have been major advances in the understanding of the structure, function, and roles of the E. coli [NiFe]-hydrogenases. The membrane-bound, periplasmically oriented, respiratory Hyd-1 isoenzyme has become one of the most important paradigm systems for understanding an important class of oxygen-tolerant enzymes, as well as providing key information on the mechanism of hydrogen activation per se. The membrane-bound, periplasmically oriented, Hyd-2 isoenzyme has emerged as an unusual, bidirectional redox valve able to link hydrogen oxidation to quinone reduction during anaerobic respiration, or to allow disposal of excess reducing equivalents as hydrogen gas. The membrane-bound, cytoplasmically oriented, Hyd-3 isoenzyme is part of the formate hydrogenlyase complex, which acts to detoxify excess formic acid under anaerobic fermentative conditions and is geared towards hydrogen production under those conditions. Sequence identity between some Hyd-3 subunits and those of the respiratory NADH dehydrogenases has led to hypotheses that the activity of this isoenzyme may be tightly coupled to the formation of transmembrane ion gradients. Finally, the E. coli genome encodes a homologue of Hyd-3, termed Hyd-4, however strong evidence for a physiological role for E. coli Hyd-4 remains elusive. In this review, the versatile hydrogen metabolism of E. coli will be discussed and the roles and potential applications of the spectrum of different types of [NiFe]-hydrogenases available will be explored. PMID:27134027

  13. DIRECT COMPARISON BETWEEN MODELING AND EXPERIMENT: AN (ALPHA)-Fe ION IMPLANTATION STUDY

    SciTech Connect

    Marian, J; Wirth, B D; Perlado, J M; Diaz de la Rubia, T; Schaublin, R; Lodi, D; Hernandez, M; de Diego, G; Stoller, R E

    2001-01-25

    Advances in computational capability and modeling techniques, as well as improvements in experimental characterization methods offer the possibility of directly comparing modeling and experiment investigations of irradiation effects in metals. As part of a collaboration among the Instituto de Fusion Nuclear (DENIM), Lawrence Livermore National Laboratory (LLNL) and CIEMAT, single and polycrystalline {alpha}-Fe samples have been irradiated with 150 keV Fe-ions to doses up to several dpa. The irradiated microstructure is to be examined with both transmission electron microscopy (TEM) and positron annihilation spectroscopy (PAS). Concurrently, we have modeled the damage accumulation in Fe under these irradiation conditions using a combination of molecular dynamics (MD) and kinetic Monte Carlo (KMC). We aim to make direct comparison between the simulation results and the experiments by simulating TEM images and estimating positron lifetimes for the predicted microstructures. While the identity of the matrix defect features cannot be determined from TEM observations alone, we propose that both large self-interstitial loops, trapped at impurities within the material, and small, spherical nanovoids form.

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

    PubMed

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

    2014-02-01

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

  15. Proton reduction and dihydrogen oxidation on models of the [2Fe]H cluster of [Fe] hydrogenases. A density functional theory investigation.

    PubMed

    Zampella, Giuseppe; Greco, Claudio; Fantucci, Piercarlo; De Gioia, Luca

    2006-05-15

    Density functional theory was used to compare reaction pathways for H2 formation and H+ reduction catalyzed by models of the binuclear cluster found in the active site of [Fe] hydrogenases. Terminal H+ binding to an Fe(I)-Fe(I) form, followed by monoelectron reduction and protonation of the di(thiomethyl)amine ligand, can conveniently lead to H2 formation and release, suggesting that this mechanism could be operative within the enzyme active site. However, a pathway that implies the initial formation of Fe(II)-Fe(II) mu-H species and release of H2 from an Fe(II)-Fe(I) form is characterized by only slightly less favored energy profiles. In both cases, H2 formation becomes less favored when taking into account the competition between CN and amine groups for H+ binding, an observation that can be relevant for the design of novel synthetic catalysts. H2 cleavage can take place on Fe(II)-Fe(II) redox species, in agreement with previous proposals [Fan, H.-J.; Hall, M. B. J. Am. Chem. Soc. 2001, 123, 3828] and, in complexes characterized by terminal CO groups, does not need the involvement of an external base. The step in H2 oxidation characterized by larger energy barriers corresponds to the second H+ extraction from the cluster, both considering Fe(II)-Fe(II) and Fe(II)-Fe(III) species. A comparison of the different reaction pathways reveals that H2 formation could involve only Fe(I)-Fe(I), Fe(II)-Fe(I), and Fe(II)-Fe(II) species, whereas Fe(III)-Fe(II) species might be relevant in H2 cleavage.

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

    PubMed

    Lansing, James C; Camara, James M; Gray, Danielle E; Rauchfuss, Thomas B

    2014-10-27

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

  17. Refined model of the {Fe9} magnetic molecule from low-temperature inelastic neutron scattering studies

    SciTech Connect

    Engelhardt, Larry; Demmel, Franz; Luban, Marshall; Timco, Grigore A; Tuna, Floriana; Winpenny, Richard E

    2014-06-01

    We present a refined model of the {Fe9} tridiminished icosahedron magnetic molecule system. This molecule was originally modeled as being composed of two ({Fe3} and {Fe6}) clusters, with the Fe3+ ions within each cluster being coupled via exchange interactions, but with no coupling between the clusters. The present inelastic neutron scattering (INS) measurements were used to probe the low-lying energy spectrum of {Fe9}, and these results demonstrate that the previously published model of two uncoupled clusters is incomplete. To achieve agreement between the experiment and theory, we have augmented the model with relatively small exchange coupling between the clusters. A combination of Lanczos matrix diagonalization and quantum Monte Carlo simulations have been used to achieve good agreement between the experimental data and the improved model of the full {Fe9} system despite the complexity of this model (with Hilbert space dimension >107).

  18. 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.

  19. JPEG-2000 Part 10 Verification Model

    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 uniformmore » 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

  20. Atomistic modelling of the Fe-Cr-C system

    NASA Astrophysics Data System (ADS)

    Wallenius, Janne; Sandberg, Nils; Henriksson, Krister

    2011-08-01

    For the purpose of modelling the impact of carbon on radiation damage phenomena in steels, we have performed an extensive set of first principle calculations on the Fe-Cr-C system. The calculated solution and diffusion enthalpies of carbon in iron and in chromium agree well with experimental data, as do the relative formation energies of mono-carbides, cementite, Hägg and M 23C 6 carbides. Our data further indicate that interstitial carbon is attracted to a solute iron atom in bcc chromium, while the reaction between carbon and a solute chromium atom in bcc iron is repulsive. An empirical potential fitted to data for iron carbides is capable of reproducing melting behaviour of cementite, while the predicted interaction with point defects agrees less well with DFT data than a potential recently published by Hepburn and Ackland.

  1. Modeling and FE Simulation of Quenchable High Strength Steels Sheet Metal Hot Forming Process

    NASA Astrophysics Data System (ADS)

    Liu, Hongsheng; Bao, Jun; Xing, Zhongwen; Zhang, Dejin; Song, Baoyu; Lei, Chengxi

    2011-08-01

    High strength steel (HSS) sheet metal hot forming process is investigated by means of numerical simulations. With regard to a reliable numerical process design, the knowledge of the thermal and thermo-mechanical properties is essential. In this article, tensile tests are performed to examine the flow stress of the material HSS 22MnB5 at different strains, strain rates, and temperatures. Constitutive model based on phenomenological approach is developed to describe the thermo-mechanical properties of the material 22MnB5 by fitting the experimental data. A 2D coupled thermo-mechanical finite element (FE) model is developed to simulate the HSS sheet metal hot forming process for U-channel part. The ABAQUS/explicit model is used conduct the hot forming stage simulations, and ABAQUS/implicit model is used for accurately predicting the springback which happens at the end of hot forming stage. Material modeling and FE numerical simulations are carried out to investigate the effect of the processing parameters on the hot forming process. The processing parameters have significant influence on the microstructure of U-channel part. The springback after hot forming stage is the main factor impairing the shape precision of hot-formed part. The mechanism of springback is advanced and verified through numerical simulations and tensile loading-unloading tests. Creep strain is found in the tensile loading-unloading test under isothermal condition and has a distinct effect on springback. According to the numerical and experimental results, it can be concluded that springback is mainly caused by different cooling rats and the nonhomogengeous shrink of material during hot forming process, the creep strain is the main factor influencing the amount of the springback.

  2. 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.

  3. 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.

  4. Animal Models of Ischemic Stroke. Part One: Modeling Risk Factors

    PubMed Central

    Bacigaluppi, Marco; Comi, Giancarlo; Hermann, Dirk M.

    2010-01-01

    Ischemic stroke is one of the leading causes of long-term disability and death in developed and developing countries. As emerging disease, stroke related mortality and morbidity is going to step up in the next decades. This is both due to the poor identification of risk factors and persistence of unhealthy habits, as well as to the aging of the population. To counteract the estimated increase in stroke incidence, it is of primary importance to identify risk factors, study their effects, to promote primary and secondary prevention, and to extend the therapeutic repertoire that is currently limited to the very first hours after stroke. While epidemiologic studies in the human population are essential to identify emerging risk factors, adequate animal models represent a fundamental tool to dissect stroke risk factors to their molecular mechanism and to find efficacious therapeutic strategies for this complex multi- factorial disorder. The present review is organized into two parts: the first part deals with the animal models that have been developed to study stroke and its related risk factors and the second part analyzes the specific stroke models. These models represent an indispensable tool to investigate the mechanisms of cerebral injury and to develop novel therapies. PMID:20802809

  5. Channel flow and trichloroethylene treatment in a partly iron-filled fracture: experimental and model results.

    PubMed

    Cai, Zuansi; Merly, Corrine; Thomson, Neil R; Wilson, Ryan D; Lerner, David N

    2007-08-15

    Technical developments have now made it possible to emplace granular zero-valent iron (Fe(0)) in fractured media to create a Fe(0) fracture reactive barrier (Fe(0) FRB) for the treatment of contaminated groundwater. To evaluate this concept, we conducted a laboratory experiment in which trichloroethylene (TCE) contaminated water was flushed through a single uniform fracture created between two sandstone blocks. This fracture was partly filled with what was intended to be a uniform thickness of iron. Partial treatment of TCE by iron demonstrated that the concept of a Fe(0) FRB is practical, but was less than anticipated for an iron layer of uniform thickness. When the experiment was disassembled, evidence of discrete channelised flow was noted and attributed to imperfect placement of the iron. To evaluate the effect of the channel flow, an explicit Channel Model was developed that simplifies this complex flow regime into a conceptualised set of uniform and parallel channels. The mathematical representation of this conceptualisation directly accounts for (i) flow channels and immobile fluid arising from the non-uniform iron placement, (ii) mass transfer from the open fracture to iron and immobile fluid regions, and (iii) degradation in the iron regions. A favourable comparison between laboratory data and the results from the developed mathematical model suggests that the model is capable of representing TCE degradation in fractures with non-uniform iron placement. In order to apply this Channel Model concept to a Fe(0) FRB system, a simplified, or implicit, Lumped Channel Model was developed where the physical and chemical processes in the iron layer and immobile fluid regions are captured by a first-order lumped rate parameter. The performance of this Lumped Channel Model was compared to laboratory data, and benchmarked against the Channel Model. The advantages of the Lumped Channel Model are that the degradation of TCE in the system is represented by a first

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

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Federal Regulations (12 CFR part 233) and part 132 of title 31 of the U.S. Code of Federal Regulations (31 CFR part 132). ... FUNDING OF UNLAWFUL INTERNET GAMBLING (REGULATION GG) Part 233, App. A Appendix A to Part 233—Model...

  7. 31 CFR Appendix A to Part 132 - Model Notice

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... one another can be found at part 233 of title 12 of the U.S. Code of Federal Regulations (12 CFR part 233) and part 132 of title 31 of the U.S. Code of Federal Regulations (31 CFR part 132). ... INTERNET GAMBLING Pt. 132, App. A Appendix A to Part 132—Model Notice Re: U.S. Unlawful Internet...

  8. 12 CFR Appendix A to Part 233 - Model Notice

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... Federal Regulations (12 CFR part 233) and part 132 of title 31 of the U.S. Code of Federal Regulations (31 CFR part 132). ... FUNDING OF UNLAWFUL INTERNET GAMBLING (REGULATION GG) Part 233, App. A Appendix A to Part 233—Model...

  9. 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

  10. 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.

  11. Formation enthalpies of Al-Fe-Zr-Nd system calculated by using geometric and Miedema's models

    NASA Astrophysics Data System (ADS)

    Zhang, Lei; Wang, Rongcheng; Tao, Xiaoma; Guo, Hui; Chen, Hongmei; Ouyang, Yifang

    2015-04-01

    Formation enthalpy is important for the phase stability and amorphous forming ability of alloys. The formation enthalpies of Fe17RE2 (RE=Ce, Pr, Nd, Gd and Er) obtained by Miedema's theory are in good agreement with those of the experiments. The dependence of formation enthalpy on concentration of Al for intermetallic (AlxFe1-x)17Nd2 have been calculated by Miedema's theory and the geometric model. The solid solubility of Al in (AlxFe1-x)17Nd2 is coincident with the concentration dependence of formation enthalpy. The mixing enthalpies of liquid alloys and formation enthalpies of alloys for Al-Fe-Zr-Nd system have been predicted. The calculated mixing enthalpy indicates that the adding of Fe or Nd decreases monotonously the magnitude of enthalpy. The formation enthalpies of Al-Fe-Zr-Nd system indicate that the shape of the enthalpy contour map changes when the content of Al is less than 50.0 at% and then it remains unchanged except the decrease of magnitude. The formation enthalpy of Al-Fe-Zr-Nd increases with the increase of Fe and/or Nd content. The negative formation enthalpy indicates that Al-Fe-Zr-Nd system has higher amorphous forming ability and wide amorphous forming range. The certain contents of Zr and/or Al are beneficial for the formation of Al-Fe-Zr-Nd intermetallics.

  12. Combining acid-base, redox and substrate binding functionalities to give a complete model for the [FeFe]-hydrogenase

    NASA Astrophysics Data System (ADS)

    Camara, James M.; Rauchfuss, Thomas B.

    2012-01-01

    Some enzymes function by coupling substrate turnover with electron transfer from a redox cofactor such as ferredoxin. In the [FeFe]-hydrogenases, nature's fastest catalysts for the production and oxidation of H2, the one-electron redox by a ferredoxin complements the one-electron redox by the diiron active site. In this Article, we replicate the function of the ferredoxins with the redox-active ligand Cp*Fe(C5Me4CH2PEt2) (FcP*). FcP* oxidizes at mild potentials, in contrast to most ferrocene-based ligands, which suggests that it might be a useful mimic of ferredoxin cofactors. The specific model is Fe2[(SCH2)2NBn](CO)3(FcP*)(dppv) (1), which contains the three functional components of the active site: a reactive diiron centre, an amine as a proton relay and, for the first time, a one-electron redox module. By virtue of the synthetic redox cofactor, [1]2+ exhibits unique reactivity towards hydrogen and CO. In the presence of excess oxidant and base, H2 oxidation by [1]2+ is catalytic.

  13. Large-scale shell model calculations for even-even 62-66Fe isotopes

    NASA Astrophysics Data System (ADS)

    Srivastava, P. C.; Mehrotra, I.

    2009-10-01

    The recently measured experimental data of Legnaro National Laboratories on neutron-rich even isotopes of 62-66Fe with A = 62, 64, 66 have been interpreted in the framework of a large-scale shell model. Calculations have been performed with a newly derived effective interaction GXPF1A in full fp space without truncation. The experimental data are very well explained for 62Fe, satisfactorily reproduced for 64Fe and poorly fitted for 66Fe. The increasing collectivity reflected in experimental data when approaching N = 40 is not reproduced in calculated values. This indicates that whereas the considered valence space is adequate for 62Fe, inclusion of higher orbits from the sdg shell is required for describing 66Fe.

  14. Intramolecular CH Activation and Metallacycle Aromaticity in the Photochemistry of [FeFe]-Hydrogenase Model Compounds in Low-Temperature Frozen Matrices.

    PubMed

    Thornley, Wyatt A; Bitterwolf, Thomas E

    2015-12-01

    The [FeFe]-hydrogenase model complexes [(μ-pdt){Fe(CO)3 }2 ], [(μ-edt){Fe(CO)3 }2 ], and [(μ-mdt){Fe(CO)3 }2 ], where pdt=1,3-propanedithiolate, edt=1,2-ethanedithiolate, and mdt=methanedithiolate, undergo wavelength dependent photodecarbonylation in hydrocarbon matrices at 85 K resulting in multiple decarbonylation isomers. As previously reported in time-resolved solution photolysis experiments, the major photoproduct is attributed to a basal carbonyl-loss species. Apical carbonyl-loss isomers are also generated and may undergo secondary photolysis, resulting in β-hydride activation of the alkyldithiolate bridge, as well as formation of bridging carbonyl isomers. For [(μ-bdt){Fe(CO)3 }2 ], (bdt=1,2-benzenedithiolate), apical photodecarbonylation results in generation of a 10 π-electron aromatic FeS2 C6 H4 metallacycle that coordinates the remaining iron through an η(5) mode.

  15. 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.

  16. Modeling Equilibrium Fe Isotope Fractionation in Fe-Organic Complexes: Implications for the use of Fe Isotopes as a Biomarker and Trends Based on the Properties of Bound Ligands

    NASA Astrophysics Data System (ADS)

    Domagal-Goldman, S.; Kubicki, J. D.

    2006-05-01

    Fe Isotopes have been proposed as a useful tracer of biological and geochemical processes. Key to understanding the effects these various processes have on Fe isotopes is accurate modeling of the reactions responsible for the isotope fractionations. In this study, we examined the theoretical basis for the claims that Fe isotopes can be used as a biomarker. This was done by using molecular orbital/density functional theory (MO/DFT) calculations to predict the equilibrium fractionation of Fe isotopes due to changes in the redox state and the bonding environment of Fe. Specifically, we predicted vibrational frequencies for iron desferrioxamine (Fe-DFOB), iron triscatechol (Fe(cat)3), iron trisoxalate (Fe(ox)3), and hexaaquo iron (Fe(H2O)6) for complexes containing both ferrous (Fe2+) and ferric (Fe3+) iron. Using these vibrational frequencies, we then predicted fractionation factors between these six complexes. The predicted fractionation factors resulting from changes in the redox state of Fe fell in the range 2.5- 3.5‰. The fractionation factors resulting from changes in the bonding environment of Fe ranged from 0.2 to 1.4‰. These results indicate that changes in the bonding strength of Fe ligands are less important to Fe isotope fractionation processes than are changes to the redox state of Fe. The implications for use of Fe as a tracer of biological processes is clear: abiological redox changes must be ruled out in a sample before Fe isotopes are considered as a potential biomarker. Furthermore, the use of Fe isotopes to measure the redox state of the Earths surface environment through time is supported by this work, since changes in the redox state of Fe appear to be the more important driver of isotopic fractionations. In addition to the large differences between redox-driven fractionations and ligand-driven fractionations, we will also show general trends in the demand for heavy Fe isotopes as a function of properties of the bound ligand. This will help the

  17. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

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

  19. The use of sparse CT datasets for auto-generating accurate FE models of the femur and pelvis.

    PubMed

    Shim, Vickie B; Pitto, Rocco P; Streicher, Robert M; Hunter, Peter J; Anderson, Iain A

    2007-01-01

    The finite element (FE) method when coupled with computed tomography (CT) is a powerful tool in orthopaedic biomechanics. However, substantial data is required for patient-specific modelling. Here we present a new method for generating a FE model with a minimum amount of patient data. Our method uses high order cubic Hermite basis functions for mesh generation and least-square fits the mesh to the dataset. We have tested our method on seven patient data sets obtained from CT assisted osteodensitometry of the proximal femur. Using only 12 CT slices we generated smooth and accurate meshes of the proximal femur with a geometric root mean square (RMS) error of less than 1 mm and peak errors less than 8 mm. To model the complex geometry of the pelvis we developed a hybrid method which supplements sparse patient data with data from the visible human data set. We tested this method on three patient data sets, generating FE meshes of the pelvis using only 10 CT slices with an overall RMS error less than 3 mm. Although we have peak errors about 12 mm in these meshes, they occur relatively far from the region of interest (the acetabulum) and will have minimal effects on the performance of the model. Considering that linear meshes usually require about 70-100 pelvic CT slices (in axial mode) to generate FE models, our method has brought a significant data reduction to the automatic mesh generation step. The method, that is fully automated except for a semi-automatic bone/tissue boundary extraction part, will bring the benefits of FE methods to the clinical environment with much reduced radiation risks and data requirement.

  20. 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.

  1. 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. This appendix contains five model credit application forms, each designated for use in a...

  2. 12 CFR Appendix A to Part 213 - Model Forms

    Code of Federal Regulations, 2011 CFR

    2011-01-01

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

  3. 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 model credit application forms, each designated for use in a particular type of consumer...

  4. 12 CFR Appendix A to Part 213 - Model Forms

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 2 2013-01-01 2013-01-01 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...

  5. 12 CFR Appendix A to Part 213 - Model Forms

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 2 2014-01-01 2014-01-01 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...

  6. 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 model credit application forms, each designated for use in a particular type of consumer...

  7. 12 CFR Appendix A to Part 213 - Model Forms

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 2 2012-01-01 2012-01-01 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...

  8. 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 model credit application forms, each designated for use in a particular type of consumer...

  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. This appendix contains five model credit application forms, each designated for use in a...

  10. 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. This appendix contains five model credit application forms, each designated for use in a...

  11. 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...

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

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... and secretary of the board of the credit union. Model Form G Terms and Conditions of Perpetual... 12 Banks and Banking 6 2011-01-01 2011-01-01 false Model Forms A Appendix A to Part 704 Banks and... Pt. 704, App. A Appendix A to Part 704—Model Forms This appendix contains sample forms intended...

  13. 12 CFR Appendix A to Part 716 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the model... the model form under this part, must comply with section 624 of the FCRA and 12 CFR part 717,...

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

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the model... the model form under this part, must comply with section 624 of the FCRA and 12 CFR part 571,...

  15. 12 CFR Appendix A to Part 573 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the model... the model form under this part, must comply with section 624 of the FCRA and 12 CFR part 571,...

  16. 12 CFR Appendix A to Part 716 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the model... the model form under this part, must comply with section 624 of the FCRA and 12 CFR part 717,...

  17. 12 CFR Appendix A to Part 573 - Model Privacy Form

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the model... the model form under this part, must comply with section 624 of the FCRA and 12 CFR part 571,...

  18. 12 CFR Appendix A to Part 716 - Model Privacy Form

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the model... the model form under this part, must comply with section 624 of the FCRA and 12 CFR part 717,...

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

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the model... the model form under this part, must comply with section 624 of the FCRA and 12 CFR part 717,...

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

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the model... the model form under this part, must comply with section 624 of the FCRA and 12 CFR part 571,...

  1. 12 CFR Appendix A to Part 573 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the model... the model form under this part, must comply with section 624 of the FCRA and 12 CFR part 571,...

  2. 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...

  3. 12 CFR Appendix A to Part 1013 - Model Forms

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 8 2014-01-01 2014-01-01 false Model Forms A Appendix A to Part 1013 Banks and... A to Part 1013—Model Forms A-1—Model Open-End or Finance Vehicle Lease Disclosures A-2—Model Closed-End or Net Vehicle Lease Disclosures A-3—Model Furniture Lease Disclosures ER19DE11.010...

  4. 12 CFR Appendix A to Part 1013 - Model Forms

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 8 2013-01-01 2013-01-01 false Model Forms A Appendix A to Part 1013 Banks and... A to Part 1013—Model Forms A-1—Model Open-End or Finance Vehicle Lease Disclosures A-2—Model Closed-End or Net Vehicle Lease Disclosures A-3—Model Furniture Lease Disclosures ER19DE11.010...

  5. 12 CFR Appendix A to Part 1013 - Model Forms

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 8 2012-01-01 2012-01-01 false Model Forms A Appendix A to Part 1013 Banks and... A to Part 1013—Model Forms A-1—Model Open-End or Finance Vehicle Lease Disclosures A-2—Model Closed-End or Net Vehicle Lease Disclosures A-3—Model Furniture Lease Disclosures ER19DE11.010...

  6. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

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

  8. 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

  9. Enhanced Stability of the Fe(II)/Mn(II) State in a Synthetic Model of Heterobimetallic Cofactor Assembly.

    PubMed

    Kerber, William D; Goheen, Joshua T; Perez, Kaitlyn A; Siegler, Maxime A

    2016-01-19

    Heterobimetallic Mn/Fe cofactors are found in the R2 subunit of class Ic ribonucleotide reductases (R2c) and R2-like ligand binding oxidases (R2lox). Selective cofactor assembly is due at least in part to the thermodynamics of M(II) binding to the apoprotein. We report here equilibrium studies of Fe(II)/Mn(II) discrimination in the biomimetic model system H5(F-HXTA) (5-fluoro-2-hydroxy-1,3-xylene-α,α'-diamine-N,N,N',N'-tetraacetic acid). The homobimetallic F-HXTA complexes [Fe(H2O)6][1]2·14H2O and [Mn(H2O)6][2]2·14H2O (1 = [Fe(II)2(F-HXTA)(H2O)4](-); 2 = [Mn(II)2(F-HXTA)(H2O)4](-)) were characterized by single crystal X-ray diffraction. NMR data show that 1 retains its structure in solution (2 is NMR silent). Metal exchange is facile, and the heterobimetallic complex [Fe(II)Mn(II)(F-HXTA)(H2O)4](-) (3) is formed from mixtures of 1 and 2. (19)F NMR was used to quantify 1 and 3 in the presence of excess M(II)(aq) at various metal ratios, and equilibrium constants for Fe(II)/Mn(II) discrimination were calculated from these data. Fe(II) is preferred over Mn(II) with K1 = 182 ± 13 for complete replacement (2 ⇌ 1). This relatively modest preference is attributed to a hard-soft acid-base mismatch between the divalent cations and the polycarboxylate ligand. The stepwise constants for replacement are K2 = 20.1 ± 1.3 (2 ⇌ 3) and K3 = 9.1 ± 1.1 (3 ⇌ 1). K2 > K3 demonstrates enhanced stability of the heterobimetallic state beyond what is expected for simple Mn(II) → Fe(II) replacement. The relevance to Fe(II)/Mn(II) discrimination in R2c and R2lox proteins is discussed.

  10. 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...

  11. The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry.

    PubMed

    Bjornsson, Ragnar; Neese, Frank; Schrock, Richard R; Einsle, Oliver; DeBeer, Serena

    2015-03-01

    Biological nitrogen fixation is enabled by molybdenum-dependent nitrogenase enzymes, which effect the reduction of dinitrogen to ammonia using an Fe7MoS9C active site, referred to as the iron molybdenum cofactor or FeMoco. In this mini-review, we summarize the current understanding of the molecular and electronic structure of FeMoco. The advances in our understanding of the active site structure are placed in context with the parallel evolution of synthetic model studies. The recent discovery of Mo(III) in the FeMoco active site is highlighted with an emphasis placed on the important role that model studies have played in this finding. In addition, the reactivities of synthetic models are discussed in terms of their relevance to the enzymatic system.

  12. 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.

  13. Experimental study and modeling of the U(VI)-Fe(OH) 3 surface precipitation/coprecipitation equilibria

    NASA Astrophysics Data System (ADS)

    Bruno, J.; De Pablo, J.; Duro, L.; Figuerola, E.

    1995-10-01

    The kinetics and thermodynamics of the coprecipitation of U(VI) with Fe(III) oxyhydroxides have been studied under controlled laboratory conditions, by means of chemical solution and spectroscopic techniques. The monitoring of uranium concentration after the simultaneous precipitation of Fe(III) and U(VI) from a homogeneous solution indicates that a fast and quantitative sorption of uranium on the Fe(III) oxyhydroxide surface occurs. This is followed by the gradual release of a part of the uranium from the solid phase which can be attributed to a structural rearrangement of the solid surface. Equilibrium uranium concentrations are attained after fifteen days of contact. Several surface complexation models are tested to model the behavior of the system and a simple thermodynamic approach has been proposed in order to describe this post-adsorption phenomena. A conditional solubility constant for the uranium limiting phase is defined as K SO∗ = K SO · χ , where KSO is the solubility constant for the individual solid phase and χ stands for the molar fraction of the uranium in the bulk of the solid. Treatment of data obtained at different U(VI) to Fe(III) initial concentration ratios and at fixed pH value has allowed us to propose the surface precipitation of schoepite on Fe(III) oxyhydroxide as the uranium solubility limiting phase. It has been shown that the behavior of the system can be equally described by both surface complexation and conditional solubility approaches. However, the surface complexation modelling requires the knowledge of the surface properties of the solid. The much simpler coprecipitation approach is only based on mass balances and stoichiometric relationships, which can be a useful predictive tool for the trace metal concentrations in natural systems.

  14. Coupled cycling of Fe and organic carbon in submarine hydrothermal systems: Modelling approach

    NASA Astrophysics Data System (ADS)

    Legendre, Louis; German, Christopher R.; Sander, Sylvia G.; Niquil, Nathalie

    2014-05-01

    It has been recently proposed that hydrothermal plumes may be a significant source of dissolved Fe to the oceans. In order to assess this proposal, we investigated the fate of dissolved Fe released from hydrothermal systems to the overlying ocean using an approach that combined modelling and field values. We based our work on a consensus conceptual model developed by members of SCOR-InterRidge Working Group 135. The model was both complex enough to capture the main processes of dissolved Fe released from hydrothermal systems and chemical transformation in the hydrothermal plume, and simple enough to be parameterized with existing field data. It included the following flows: Fe, water and heat in the high temperature vent fluids, in the fluids diffusing around the vent, and in the entrained seawater in the buoyant plume; Fe precipitation in polymetallic sulphides near the vent; transport of Fe in the non-buoyant plume, and both its precipitation in particles onto the sea bottom away from the vent and dissolution into deep-sea waters. In other words, there were three Fe input flows into the buoyant hydrothermal plume (vent-fluids; entrained diffuse flow; entrained seawater) and three Fe output flows (sedimentation from the buoyant plume as polymetallic sulfides; sedimentation from the non-buoyant plume in particulate form; export to the deep ocean in dissolved or nanoparticulate form). The output flows balanced the input flows. We transformed the conceptual model into equations, and parameterized these with field data. To do so, we assumed that all hydrothermal systems, globally, can be represented by the circumstances that prevail at the EPR 9°50'N hydrothermal field, although we knew this assumption not to be accurate. We nevertheless achieved, by following this approach, two important goals, i.e. we could assemble into a coherent framework, for the first time, several discrete data sets acquired independently over decades of field work, and we could obtain model

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

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    .... The model form must be printed on white or light color paper (such as cream) with black or other... in color. (e) Languages. The model form may be translated into languages other than English. C... under this part, must comply with section 624 of the FCRA and 12 CFR part 41, subpart C, with respect...

  16. 12 CFR Appendix A to Part 40 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    .... The model form must be printed on white or light color paper (such as cream) with black or other... in color. (e) Languages. The model form may be translated into languages other than English. C... under this part, must comply with section 624 of the FCRA and 12 CFR part 41, subpart C, with respect...

  17. 12 CFR Appendix A to Part 40 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    .... The model form must be printed on white or light color paper (such as cream) with black or other... in color. (e) Languages. The model form may be translated into languages other than English. C... under this part, must comply with section 624 of the FCRA and 12 CFR part 41, subpart C, with respect...

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

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    .... The model form must be printed on white or light color paper (such as cream) with black or other... in color. (e) Languages. The model form may be translated into languages other than English. C... under this part, must comply with section 624 of the FCRA and 12 CFR part 41, subpart C, with respect...

  19. 12 CFR Appendix A to Part 40 - Model Privacy Form

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    .... The model form must be printed on white or light color paper (such as cream) with black or other... in color. (e) Languages. The model form may be translated into languages other than English. C... under this part, must comply with section 624 of the FCRA and 12 CFR part 41, subpart C, with respect...

  20. Precise Opacities for Astrophysics (Fe and Ni) and ICF modeling

    NASA Astrophysics Data System (ADS)

    Klapisch, Marcel; Gilles, Dominique; Busquet, Michel

    2015-11-01

    Opacities of FeIII - FeXV at Te =15-20 eV and densities 1.e16-1.e23 cm-3 have been computed with an improved version of the HULLAC code. More than 109 transitions have been computed, with different ways to account for configuration interactions (CI). Spectra with CI limited to each non-relativistic configuration (CIinNRC) are compared to more extended full Relativistic CI (RCI). The effect of increasing the size of the CI basis is investigated. These comparisons enable optimizing the method for each temperature/density regime. With powerful computers, HULLAC -generated opacity databases could then be envisioned, bypassing the need for statistical approximations.

  1. 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.

  2. A strong pinning model for the coercivity of die-upset Pr-Fe-B magnets

    NASA Astrophysics Data System (ADS)

    Pinkerton, F. E.; fürst, C. D.

    1991-04-01

    We have measured the temperature dependence of the intrinsic coercivity Hci(T) between 5 and 565 K in a die-upset Pr-Fe-B magnet. Over a very wide temperature range up to 477 K, Hci(T) is in excellent agreement with a model for strong domain-wall pinning by a random array of pinning sites proposed by Gaunt [P. Gaunt, Philos. Mag. B 48, 261 (1983)]. The model includes both the temperature dependence of the intrinsic magnetic properties of the Pr2Fe14B phase and the effects of thermal activation of domain walls over the pinning barrier. The pinning sites are modeled as nonmagnetic planar inhomogeneities at the boundaries between platelet-shaped Pr2Fe14B grains. We develop an expression for the maximum pinning force per site, f, and derive the model prediction that (Hci/γHA)1/2 varies linearly with (T/γ)2/3, where HA and γ are the magnetocrystalline anisotropy field and the domain-wall energy per unit area of the Pr2Fe14B phase, respectively. Significant deviations from the model are observed only at high temperature, suggesting that the strong pinning model is no longer valid very close to the Curie temperature (565 K). The present result agrees with the model fit obtained for a die-upset Nd-Fe-B magnet.

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

    PubMed

    Laparra, José M; Barberá, Reyes; Alegría, Amparo; Glahn, Raymond P; Miller, Dennis D

    2009-08-01

    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 (cell ferritin formation) from a Fe(+3)-containing solution, and Fe(+3)/ascorbic acid (AA) and Fe(+3)/GAGs mixtures. Mitochondria (MTT test) and endosomal/lysosomal activities (neutral red uptake, NR), intracellular accumulation of reactive oxygen species, and GSH concentration were monitored as biomarkers of the changes of cellular metabolism. Changes in mRNA expression of Fe transporters, divalent metal transporter-1 (DMT1), and duodenal cytochrome-b (DcytB) were also evaluated. The Fe uptake from Fe(+3)/GAGs mixture was up to 1.8-fold higher than from Fe(+3) alone. Both Fe(+3) alone and Fe(+3)/AA mixture produced highest increase in MTT conversion. In contrast, cell cultures exposed to the Fe(+3)/GAGs mixture exhibited highest NR uptake values. All Fe-containing solutions tested caused a sharp intramitochondrial accumulation of reactive oxygen species. Cell cultures exposed to the Fe(+3)/GAGs mixture exhibited a more preserved (by 8%) intracellular GSH concentration compared to cultures exposed to Fe(+3) or Fe(+3)/AA mixture. In addition to cell responses, the mRNA expression of Fe transporters may suggest that Fe could also be internalized into cells by endocytosis in addition to via DMT1 in Fe(+3)/GAGs mixtures. These aspects need to be confirmed in in vivo experiments to better establish nutritional interventional strategies.

  4. Self-Consistent Model for Planar Ferrite Growth in Fe-C-X Alloys

    NASA Astrophysics Data System (ADS)

    Zurob, H. S.; Panahi, D.; Hutchinson, C. R.; Brechet, Y.; Purdy, G. R.

    2013-08-01

    A self-consistent model for non-partitioning planar ferrite growth from alloyed austenite is presented. The model captures the evolution with time of interfacial contact conditions for substitutional and interstitial solutes. Substitutional element solute drag is evaluated in terms of the dissipation of free energy within the interface, and an estimate is provided for the rate of buildup of the alloying element "spike" in austenite. The transport of the alloying elements within the interface region is modeled using a discrete-jump model, while the bulk diffusion of C is treated using a standard continuum treatment. The model is validated against ferrite precipitation and decarburization kinetics in the Fe-Ni-C, Fe-Mn-C, and Fe-Mo-C systems.

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

    PubMed

    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

  6. 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

  7. 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.

  8. [Models for estimating foliar Fe and Mn Concentration of Armeniaca vulgaris cv. Luntaibaixing using spectral reflectance].

    PubMed

    Hu, Zhen-Zhu; Pan, Cun-De; Wang, Shi-Wei; Guo, Zhi-Chao; Wang, Qing-Tao; Ding, Fan; Li, Yuan

    2014-09-01

    Aimed at providing technology for a rapid nutrition diagnosis system of micronutrients in Armeniaca vulgaris cv. Luntaibaixing, we established an element concentration estimation model for its foliar ferrum (Fe) and manganese (Mn) concentration based on spectrum analysis. The foliar spectrum reflectance at various phenological periods of fruit development under different soil fertility conditions was measured by Unispec-SC spectrometer. By analyzing the correlation of foliar Fe, Mn concentration at various phenological periods of fruit development, the spectrum reflectance Rλ and its first-order differential f' (Rλ), we filtered out its sensitive bands. And we established an element concentration estimation model for its foliar Fe and Mn at various phenological periods of fruit development with the linear regression model. The results showed that the spectral sensitive bands of foliar Fe in fruit setting period were 873 and 874 nm, 375 and 437 nm in fruit core-hardening period, 836 and 837 nm in maturity period and 325 and 1 054 nm in post-harvest period. However, the spectral sensitive bands of Mn were 913 and 1 129 nm, 425 and 970 nm, 390 and 466 nm, 423 and 424 nm, respectively. The Fe and Mn concentration of A. vulgaris cv. Luntaibaixing leaves were the most relevant to the first-order differential f' (RD) of its spectrum reflectance, whose linear spectrum estimation model fitting degree was the highest and reached to a significant or highly significant level. It showed that the spectral sensitive bands of Fe and Mn element varied with different phenological periods of fruit development. The spectrum estimation models for its foliar Fe and Mn concentration could be established with linear model according to its first-order differential f' (Rλ). PMID:25532350

  9. 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. PMID:27133088

  10. Mathematical Modelling in Physics and Engineering--Part 2.

    ERIC Educational Resources Information Center

    Oke, K. H.; Jones, A. L.

    1982-01-01

    Mathematical modelling and an example used with undergraduates were presented in part 1 (v17, n5, p212-18, 1982). A second example, Power from Windmills, is provided which has considerable potential for development both as a model and as a series of modelling experiences of increasing difficulty for students with different backgrounds. (Author/JN)

  11. Synthetic Active Site Model of the [NiFeSe] Hydrogenase

    PubMed Central

    Wombwell, Claire; Reisner, Erwin

    2015-01-01

    A dinuclear synthetic model of the [NiFeSe] hydrogenase active site and a structural, spectroscopic and electrochemical analysis of this complex is reported. [NiFe(‘S2Se2’)(CO)3] (H2‘S2Se2’=1,2-bis(2-thiabutyl-3,3-dimethyl-4-selenol)benzene) has been synthesized by reacting the nickel selenolate complex [Ni(‘S2Se2’)] with [Fe(CO)3bda] (bda=benzylideneacetone). X-ray crystal structure analysis confirms that [NiFe(‘S2Se2’)(CO)3] mimics the key structural features of the enzyme active site, including a doubly bridged heterobimetallic nickel and iron center with a selenolate terminally coordinated to the nickel center. Comparison of [NiFe(‘S2Se2’)(CO)3] with the previously reported thiolate analogue [NiFe(‘S4’)(CO)3] (H2‘S4’=H2xbsms=1,2-bis(4-mercapto-3,3-dimethyl-2-thiabutyl)benzene) showed that the selenolate groups in [NiFe(‘S2Se2’)(CO)3] give lower carbonyl stretching frequencies in the IR spectrum. Electrochemical studies of [NiFe(‘S2Se2’)(CO)3] and [NiFe(‘S4’)(CO)3] demonstrated that both complexes do not operate as homogenous H2 evolution catalysts, but are precursors to a solid deposit on an electrode surface for H2 evolution catalysis in organic and aqueous solution. PMID:25847470

  12. 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.

  13. 16 CFR Appendix A to Part 313 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... form must be printed on white or light color paper (such as cream) with black or other contrasting ink... color. (e) Languages. The model form may be translated into languages other than English. C. Information... under this part, must comply with section 624 of the FCRA and 16 CFR parts 680 and 698 with respect...

  14. 16 CFR Appendix A to Part 313 - Model Privacy Form

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... form must be printed on white or light color paper (such as cream) with black or other contrasting ink... color. (e) Languages. The model form may be translated into languages other than English. C. Information... under this part, must comply with section 624 of the FCRA and 16 CFR parts 680 and 698 with respect...

  15. 16 CFR Appendix A to Part 313 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... form must be printed on white or light color paper (such as cream) with black or other contrasting ink... color. (e) Languages. The model form may be translated into languages other than English. C. Information... under this part, must comply with section 624 of the FCRA and 16 CFR parts 680 and 698 with respect...

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

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... form must be printed on white or light color paper (such as cream) with black or other contrasting ink... color. (e) Languages. The model form may be translated into languages other than English. C. Information... under this part, must comply with section 624 of the FCRA and 16 CFR parts 680 and 698 with respect...

  17. 16 CFR Appendix A to Part 313 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... form must be printed on white or light color paper (such as cream) with black or other contrasting ink... color. (e) Languages. The model form may be translated into languages other than English. C. Information... under this part, must comply with section 624 of the FCRA and 16 CFR parts 680 and 698 with respect...

  18. A joint model for boundaries of multiple anatomical parts

    NASA Astrophysics Data System (ADS)

    Kerr, Grégoire; Kurtek, Sebastian; Srivastava, Anuj

    2011-03-01

    The use of joint shape analysis of multiple anatomical parts is a promising area of research with applications in medical diagnostics, growth evaluations, and disease characterizations. In this paper, we consider several features (shapes, orientations, scales, and locations) associated with anatomical parts and develop probability models that capture interactions between these features and across objects. The shape component is based on elastic shape analysis of continuous boundary curves. The proposed model is a second order model that considers principal coefficients in tangent spaces of joint manifolds as multivariate normal random variables. Additionally, it models interactions across objects using area-interaction processes. Using given observations of four anatomical parts: caudate, hippocampus, putamen and thalamus, on one side of the brain, we first estimate the model parameters and then generate random samples from them using the Metropolis-Hastings algorithm. The plausibility of these random samples validates the proposed models.

  19. 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.

  20. 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.

  1. 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.

  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. 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.

  5. Spinodal decomposition in Fe-Cr alloys: Experimental study at the atomic level and comparison with computer models. 1: Introduction and methodology

    SciTech Connect

    Miller, M.K.; Hyde, J.M.; Hetherington, M.G.; Cerezo, A.; Smith, G.D.W.; Elliott, C.M.

    1995-09-01

    A three-part series of papers is presented concerning the atomic scale analysis of spinodal decomposition in Fe-Cr alloys. This first part deals with the experimental techniques and computer simulations, the second part discusses the dynamics of early stage phase separation, and the third part describes the morphological and structural characterization of spinodal microstructures. In this first paper, three-dimensional reconstructions of the atomic structure of a series of thermally aged Fe-Cr alloys are shown. Two methods for computer simulation of the decomposition process are described. The first is an atomistic simulation based on the Monte Carlo algorithm and the second is a numerical solution to the Cahn-Hilliard-Cook theory. The three-dimensional atomic scale structures resulting from decomposition within the low temperature miscibility gap are reconstructed. It is shown that both models generate microstructures which are qualitatively similar to those observed experimentally.

  6. The structural and geochemical constraints for the Fe(II)-Fe(III)-Mg(II) "fougerite" green rust: Moessbauer, XAS studies and solid solution modelling

    NASA Astrophysics Data System (ADS)

    Trolard, F.; Bourrié, G.

    2003-04-01

    Fe(II)-Fe(III) green rust was identified in soil as a natural mineral, for which the name "fougerite" was proposed. XAS and Mössbauer studies show that there is a partial substitution of Fe(II) by Mg(II), which leads to the general formula: [FeII1-xFeIII_xMgII_y(OH)2+2y]+x[x OH^- \\cdot (1-x+y)H_2O]-x. The regular binary solid solution model proposed previously must be extended as ternary. Assuming ideal substitution between Mg(II) and Fe(II), the chemical potential of the solid solution is obtained as: μ= X1μ 1o+X2μ 2o+X3μ 3o +RT[X_1 ln X_1 + X_2ln X_2+ X_3 ln X_3]+A12X_2(1-X_2). All experimental data show that the mole ration X_2= Fe(III)/[Fe{total} + Mg] is constrained (i) structurally to X_2<= 1/3 and (ii) geochemically to X_2 >= 1/4. Assuming that μ of GRs is minimum in this range leads to the equation: A12 = frac{[μ_1 o - μ_2 o - RT ln(frac{X2,min}{1-X2,min})]}{(1-2X2,min)}. The chemical potentials of pure Fe(OH)_2 and Mg(OH)_2 are known, but the end-member Fe(OH)_3 is virtual, so that μ_2 o is not measurable. A linear relationship is obtained between the Gibbs free energy of formation of GRs, normalized to 1 atom Fe, and the electronegativity of the interlayer anion, as: frac{μ^o}{n} = -76.887 χ -491.5206, r^2= 0.9985, N=4, from which the chemical potential of the mineral μ is obtained and all the thermodynamic parameters of the model are determined as: μ_1 o = -489.8 kJmol-1 for Fe(OH)_2, μ_2 o = +119 kJmol-1 for Fe(OH)_3 (virtual), μ_3 o = -833.67 kJmol-1 for Mg(OH)_2, and A12 = -1455.8 kJmol-1 (non-ideality parameter).

  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. 12 CFR Appendix to Part 1016 - Model Privacy Form

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the model... CFR part 1022, subpart C, with respect to the initial notice and opt-out and any subsequent...

  9. 12 CFR Appendix to Part 1016 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the model... CFR part 1022, subpart C, with respect to the initial notice and opt-out and any subsequent...

  10. 12 CFR Appendix to Part 1016 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the model... CFR part 1022, subpart C, with respect to the initial notice and opt-out and any subsequent...

  11. Identification of boundary conditions as a part of model correction

    NASA Astrophysics Data System (ADS)

    Pabst, U.; Hagedorn, P.

    1995-05-01

    Experience shows that in mathematical models of elastic systems the boundary conditions, bearings and joints are those parts of the system which are generally much less well known than the main components. The influence of these local parts on the system's dynamic behavior is commonly underestimated. Thus, in model correction, they tend to be modelled in an oversimplified way. Taking this fact into account, the present paper gives a system identification approach that is limited (at least in a first step) to the estimation of boundary conditions by using measured modal data.

  12. HST images of FeLoBAL quasars: Testing quasar-galaxy evolution models

    NASA Astrophysics Data System (ADS)

    Herbst, Hanna; Hamann, Fred; Villforth, Carolin; Caselli, Paola; Koekemoer, Anton M.; Veilleux, Sylvain

    2016-01-01

    We present preliminary results from an HST imaging study of FeLoBAL quasars, which have extremely low-ionization Broad Absorption Line (BAL) outflows and might be a young quasar population based on their red colors, large far-IR luminosities (suggesting high star formation rates), and powerful outflows. Some models of quasar - host galaxy evolution propose a triggering event, such as a merger, to fuel both a burst of star formation and the quasar/AGN activity. These models suggest young quasars are initially obscured inside the dusty starburst until a "blowout" phase, driven by the starburst or quasar outflows like FeLoBALs, ends the star formation and reveals the visibly luminous quasar. Despite the popularity of this evolution scheme, there is little observational evidence to support the role of mergers in triggering AGN or the youth of dust-reddened quasars (such as FeLoBALs) compared to normal blue quasars.Our Cycle 22 HST program is designed to test the youth of FeLoBAL quasars and the connection of FeLoBALs to mergers. We obtain WFC3/IR F160W images of 10 FeLoBAL quasars at redshift z~0.9 (covering ~8500A in the quasar rest frame). We will compare the host galaxy morphologies and merger signatures of FeLoBALs with normal blue quasars (which are older according to the evolution model) and non-AGN galaxies matched in redshift and stellar mass. If FeLoBAL quasars are indeed in a young evolutionary state, close in time to the initial merging event, they should have stronger merger features compared to blue quasars and non-AGN galaxies. Preliminary results suggest that this is not the case - FeLoBAL quasars appear to reside in faint, compact hosts with weak or absent merger signatures. We discuss the implications of these results for galaxy evolution models and other studies of dust-reddened quasar populations.

  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] ). PMID:26440264

  14. 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.

  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. 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.

  17. 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. PMID:23194246

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. CONSTRAINING TYPE Ia SUPERNOVA MODELS: SN 2011fe AS A TEST CASE

    SciTech Connect

    Roepke, F. K.; Seitenzahl, I. R.; Kromer, M.; Taubenberger, S.; Ciaraldi-Schoolmann, F.; Hillebrandt, W.; Benitez-Herrera, S.; Pakmor, R.; Sim, S. A.; Aldering, G.; Childress, M.; Fakhouri, H. K.; Antilogus, P.; Bongard, S.; Canto, A.; Cellier-Holzem, F.; Baltay, C.; Buton, C.; Chotard, N.; Copin, Y. [Universite de Lyon, F-69622, Lyon; Universite de Lyon 1, Villeurbanne; CNRS and others

    2012-05-01

    The nearby supernova SN 2011fe can be observed in unprecedented detail. Therefore, it is an important test case for Type Ia supernova (SN Ia) models, which may bring us closer to understanding the physical nature of these objects. Here, we explore how available and expected future observations of SN 2011fe can be used to constrain SN Ia explosion scenarios. We base our discussion on three-dimensional simulations of a delayed detonation in a Chandrasekhar-mass white dwarf and of a violent merger of two white dwarfs (WDs)-realizations of explosion models appropriate for two of the most widely discussed progenitor channels that may give rise to SNe Ia. Although both models have their shortcomings in reproducing details of the early and near-maximum spectra of SN 2011fe obtained by the Nearby Supernova Factory (SNfactory), the overall match with the observations is reasonable. The level of agreement is slightly better for the merger, in particular around maximum, but a clear preference for one model over the other is still not justified. Observations at late epochs, however, hold promise for discriminating the explosion scenarios in a straightforward way, as a nucleosynthesis effect leads to differences in the {sup 55}Co production. SN 2011fe is close enough to be followed sufficiently long to study this effect.

  3. 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

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

    NASA Astrophysics Data System (ADS)

    Fischer, Sebastian

    2016-04-01

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

  5. Synthesis, structure determination, and spectroscopic/computational characterization of a series of Fe(II)-thiolate model complexes: implications for Fe-S bonding in superoxide reductases.

    PubMed

    Fiedler, Adam T; Halfen, Heather L; Halfen, Jason A; Brunold, Thomas C

    2005-02-16

    A combined synthetic/spectroscopic/computational approach has been employed to prepare and characterize a series of Fe(II)-thiolate complexes that model the square-pyramidal [Fe(II)(N(His))(4)(S(Cys))] structure of the reduced active site of superoxide reductases (SORs), a class of enzymes that detoxify superoxide in air-sensitive organisms. The high-spin (S = 2) Fe(II) complexes [(Me(4)cyclam)Fe(SC(6)H(4)-p-OMe)]OTf (2) and [FeL]PF(6) (3) (where Me(4)cyclam = 1,4,8,11-tetramethylcyclam and L is the pentadentate monoanion of 1-thioethyl-4,8,11-trimethylcyclam) were synthesized and subjected to structural, magnetic, and electrochemical characterization. X-ray crystallographic studies confirm that 2 and 3 possess an N(4)S donor set similar to that found for the SOR active site and reveal molecular geometries intermediate between square pyramidal and trigonal bipyramidal for both complexes. Electronic absorption, magnetic circular dichroism (MCD), and variable-temperature variable-field MCD (VTVH-MCD) spectroscopies were utilized, in conjunction with density functional theory (DFT) and semiemperical INDO/S-CI calculations, to probe the ground and excited states of complexes 2 and 3, as well as the previously reported Fe(II) SOR model [(L(8)py(2))Fe(SC(6)H(4)-p-Me)]BF(4) (1) (where L(8)py(2) is a tetradentate pyridyl-appended diazacyclooctane macrocycle). These studies allow for a detailed interpretation of the S-->Fe(II) charge transfer transitions observed in the absorption and MCD spectra of complexes 1-3 and provide significant insights into the nature of Fe(II)-S bonding in complexes with axial thiolate ligation. Of the three models investigated, complex 3 exhibits an absorption spectrum that is particularly similar to the one reported for the reduced SOR enzyme (SOR(red)), suggesting that this model accurately mimics key elements of the electronic structure of the enzyme active site; namely, highly covalent Fe-S pi- and sigma-interactions. These spectral

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

    DOE PAGESBeta

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

    2016-02-17

    Model FeCrAl alloys with varying compositions (Fe(10–18)Cr(10–6)Al at.%) have been neutron irradiated 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. This is significantly lower than the Cr-content of α' in binary FeCr alloys. As a result, significant partitioning of the Al from themore » 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. Measurement and Modeling of Density-Sensitive Lines of Fe XIII in the Extreme Ultraviolet

    SciTech Connect

    Yamamoto, N; Kato, T; Beiersdorfer, P; Lepson, J K

    2008-01-17

    We present an analysis of the spectral emission of Fe XIII near 200 {angstrom}. High resolution spectra were recorded at two densities ({approx} x 10{sup 11} and {approx} 10{sup 13} cm{sup -3}) in the laboratory and compared to collisional radiative model calculations based on the CHIANTI data base as well as to models using atomic data from distorted-wave and R-matrix calculations. The Fe XIII lines in this wavelength range are sensitive indicators of plasma density below {approx} 10{sup 11} cm{sup -3}. The laboratory data thus test the calculations in the astrophysically high-density limit. Significant differences between the measurements and models were found for several line ratios. Differences in the wavelengths employed in the different models also changed the agreement with the measurements. Best agreement was found in the comparisons with CHIANTI.

  9. 12 CFR Appendix A to Part 216 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... (such as cream) with black or other contrasting ink color. Spot color may be used to achieve visual... translated into languages other than English. C. Information Required in the Model Privacy Form The... the FCRA and 12 CFR part 222, subpart C, with respect to the initial notice and opt-out and...

  10. 12 CFR Appendix A to Part 332 - Model Privacy Form

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... (such as cream) with black or other contrasting ink color. Spot color may be used to achieve visual... translated into languages other than English. C. Information Required in the Model Privacy Form The... the FCRA and 12 CFR part 334, subpart C, with respect to the initial notice and opt-out and...

  11. 12 CFR Appendix A to Part 216 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... (such as cream) with black or other contrasting ink color. Spot color may be used to achieve visual... translated into languages other than English. C. Information Required in the Model Privacy Form The... the FCRA and 12 CFR part 222, subpart C, with respect to the initial notice and opt-out and...

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

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... (such as cream) with black or other contrasting ink color. Spot color may be used to achieve visual... translated into languages other than English. C. Information Required in the Model Privacy Form The... the FCRA and 12 CFR part 222, subpart C, with respect to the initial notice and opt-out and...

  13. 12 CFR Appendix A to Part 332 - Model Privacy Form

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... (such as cream) with black or other contrasting ink color. Spot color may be used to achieve visual... translated into languages other than English. C. Information Required in the Model Privacy Form The... the FCRA and 12 CFR part 334, subpart C, with respect to the initial notice and opt-out and...

  14. 12 CFR Appendix A to Part 216 - Model Privacy Form

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... (such as cream) with black or other contrasting ink color. Spot color may be used to achieve visual... translated into languages other than English. C. Information Required in the Model Privacy Form The... the FCRA and 12 CFR part 222, subpart C, with respect to the initial notice and opt-out and...

  15. 12 CFR Appendix A to Part 332 - Model Privacy Form

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... (such as cream) with black or other contrasting ink color. Spot color may be used to achieve visual... translated into languages other than English. C. Information Required in the Model Privacy Form The... the FCRA and 12 CFR part 334, subpart C, with respect to the initial notice and opt-out and...

  16. 12 CFR Appendix A to Part 332 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... (such as cream) with black or other contrasting ink color. Spot color may be used to achieve visual... translated into languages other than English. C. Information Required in the Model Privacy Form The... the FCRA and 12 CFR part 334, subpart C, with respect to the initial notice and opt-out and...

  17. 12 CFR Appendix A to Part 332 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... (such as cream) with black or other contrasting ink color. Spot color may be used to achieve visual... translated into languages other than English. C. Information Required in the Model Privacy Form The... the FCRA and 12 CFR part 334, subpart C, with respect to the initial notice and opt-out and...

  18. 12 CFR Appendix A to Part 216 - Model Privacy Form

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... (such as cream) with black or other contrasting ink color. Spot color may be used to achieve visual... translated into languages other than English. C. Information Required in the Model Privacy Form The... the FCRA and 12 CFR part 222, subpart C, with respect to the initial notice and opt-out and...

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. 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. PMID:24526879

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

    PubMed Central

    Rittle, Jonathan; Peters, Jonas C.

    2013-01-01

    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–Calkyl interaction occurs upon reduction and substrate binding. This leads to unusually long Fe–Calkyl 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. PMID:24043796

  5. 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.

  6. The catalytic ozonization of model lignin compounds in the presence of Fe(III) ions

    NASA Astrophysics Data System (ADS)

    Ben'ko, E. M.; Mukovnya, A. V.; Lunin, V. V.

    2007-05-01

    The ozonization of several model lignin compounds (guaiacol, 2,6-dimethoxyphenol, phenol, and vanillin) was studied in acid media in the presence of iron(III) ions. It was found that Fe3+ did not influence the initial rate of the reactions between model phenols and ozone but accelerated the oxidation of intermediate ozonolysis products. The metal concentration dependences of the total ozone consumption and effective rate constants of catalytic reaction stages were determined. Data on reactions in the presence of oxalic acid as a competing chelate ligand showed that complex formation with Fe3+ was the principal factor that accelerated the ozonolysis of model phenols at the stage of the oxidation of carboxylic dibasic acids and C2 aldehydes formed as intermediate products.

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

    NASA Astrophysics Data System (ADS)

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

    2006-06-01

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

  8. 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.

  9. 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

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

    NASA Technical Reports Server (NTRS)

    Ebeling, Charles E.

    1994-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Ebeling, Charles E.

    1994-12-01

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

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

    PubMed Central

    Manor, Brian C.; Rauchfuss, Thomas B.

    2013-01-01

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

  13. 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...

  14. 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.

  15. 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

    2016-07-01

    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.

  16. 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.

  17. 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. PMID:19111888

  18. The subthalamic nucleus part II: modelling and simulation of activity.

    PubMed

    Heida, Tjitske; Marani, Enrico; Usunoff, Kamen G

    2008-01-01

    Part I of The Subthalamic Nucleus (volume 198) (STN) accentuates the gap between experimental animal and human information concerning subthalamic development, cytology, topography and connections.The light and electron microscopical cytology focuses on the open nucleus concept and the neuronal types present in the STN. The cytochemistry encompasses enzymes, NO, glial fibrillary acidic protein (GFAP), calcium binding proteins, and receptors (dopamine, cannabinoid, opioid, glutamate, gamma-aminobutyric acid (GABA), serotonin, cholinergic, and calcium channels). The ontogeny of the subthalamic cell cord is also reviewed. The topography concerns the rat, cat, baboon and human STN. The descriptions of the connections are also given from a historical point of view. Recent tracer studies on the rat nigro-subthalamic connection revealed contralateral projections. This monograph (Part II of the two volumes) on the subthalamic nucleus (STN) starts with a systemic model of the basal ganglia to evaluate the position of the STN in the direct, indirect and hyperdirect pathways. A summary of in vitro studies is given, describing STN spontaneous activity as well as responses to depolarizing and hyperpolarizing inputs and high-frequency stimulation. STN bursting activity and the underlying ionic mechanisms are investigated. Deep brain stimulation used for symptomatic treatment of Parkinson's disease is discussed in terms of the elements that are influenced and its hypothesized mechanisms. This part of the monograph explores the pedunculopontine-subthalamic connections and summarizes attempts to mimic neurotransmitter actions of the pedunculopontine nucleus in cell cultures and high-frequency stimulation on cultured dissociated rat subthalamic neurons. STN cell models - single- and multi-compartment models and system-level models are discussed in relation to subthalamic function and dysfunction. Parts I and II are compared. PMID:18727495

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

    DOE PAGESBeta

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

    2016-07-05

    We perform molecular dynamics simulations of Ni ion cascades in Ni and equiatomic NiFe under the following conditions: (a) classical molecular dynamics (MD) simulations without consideration of electronic energy loss, (b) classical MD simulations with the electronic stopping included, and (c) using the coupled two-temperature MD (2T-MD) model that incorporates both the electronic stopping and the electron-phonon interactions. Our results indicate that the electronic e ects 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 inmore » Ni.« less

  20. 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.

  1. Magnetocrystalline anisotropy energy of Fe (001) and Fe (110) slabs and nanoclusters: A detailed local analysis within a tight-binding model

    NASA Astrophysics Data System (ADS)

    Li, Dongzhe; Smogunov, Alexander; Barreteau, Cyrille; Ducastelle, François; Spanjaard, Daniel

    2013-12-01

    We report tight-binding (TB) calculations of magnetocrystalline anisotropy energy (MAE) of iron slabs and nanoclusters with a particular focus on local analysis. After clarifying various concepts and formulations for the determination of MAE, we apply our realistic TB model to the analysis of the magnetic anisotropy of Fe (001), Fe (110) slabs and of two large Fe clusters with (001) and (110) facets only: a truncated pyramid and a truncated bipyramid containing 620 and 1096 atoms, respectively. It is shown that the MAE of slabs originates mainly from outer layers; a small contribution from the subsurface gives rise, however, to an oscillatory behavior for large thicknesses. Interestingly, the MAE of the nanoclusters considered is almost solely due to (001) facets and the base perimeter of the pyramid. We believe that this fact could be used to efficiently control the anisotropy of iron nanoparticles and could also have consequences on their spin dynamics.

  2. 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.

  3. New light on NO bonding in Fe(III) heme proteins from resonance Raman spectroscopy and DFT modeling.

    PubMed

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

    2010-04-01

    Visible and ultraviolet resonance Raman (RR) spectra are reported for Fe(III)(NO) adducts of myoglobin variants with altered polarity in the distal heme pockets. The stretching frequencies of the Fe(III)-NO and N-O bonds, nu(FeN) and nu(NO), are negatively correlated, consistent with backbonding. However, the correlation shifts to lower nu(NO) 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 beta-positions, nu(FeN) and nu(NO) become positively correlated. This effect results from Fe(III)-N-O bending, which is induced by lone-pair donation to the N(NO) atom. Other mechanisms for bending are discussed, which likewise lead to a positive nu(FeN)/nu(NO) correlation, including thiolate ligation in heme proteins and electron-donating meso-substituents in heme models. The nu(FeN)/nu(NO) 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

  4. 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

  5. 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

    2016-04-01

    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.

  6. 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.

  7. 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

    2016-04-01

    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. PMID:27078566

  8. 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.

  9. 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.

  10. Borane-Protected Cyanides as Surrogates of H-Bonded Cyanides in [FeFe]-Hydrogenase Active Site Models

    PubMed Central

    Manor, Brian C.; Ringenberg, Mark R.; Rauchfuss, Thomas B.

    2015-01-01

    Triarylborane Lewis acids bind [Fe2(pdt)-(CO)4(CN)2]2− (pdt2− = 1,3-propanedithiolate) and [Fe2(adt)(CO)4(CN)2]2− [3]2− (adt2− = 1,3-azadithiolate, HN(CH2S−)2) to give the 2:1 adducts [Fe2(xdt)-(CO)4(CNBAr3)2]2−. Attempts to prepare the 1:1 adducts [1(BAr3)]2− (Ar = Ph, C6F5) were unsuccessful, but related 1:1 adducts were obtained using the bulky borane B(C6F4-o-C6F5)3 (BArF*3). By virtue of the N-protection by the borane, salts of [Fe2(pdt)(CO)4(CNBAr3)2]2− sustain protonation to give hydrides that are stable (in contrast to [H1]−). The hydrides [H1(BAr3)2]− are 2.5–5 pKa units more acidic than the parent [H1]−. The adducts [1(BAr3)2]2− oxidize quasi-reversibly around −0.3 V versus Fc0/+ in contrast to ca. −0.8 V observed for the [1]2−/− couple. A simplified synthesis of [1]2−, [3]2−, and [Fe2(pdt)(CO)5(CN)]− ([2]−) was developed, entailing reaction of the diiron hexacarbonyl complexes with KCN in MeCN. PMID:24992155

  11. Oxide scales formed on Fe-Cr-Al-based model alloys exposed to oxygen containing molten lead

    NASA Astrophysics Data System (ADS)

    Weisenburger, A.; Jianu, A.; Doyle, S.; Bruns, M.; Fetzer, R.; Heinzel, A.; DelGiacco, M.; An, W.; Müller, G.

    2013-06-01

    Based on the state of the art oxide maps concerning oxidation behavior of Fe-Cr-Al model alloys at 800 and 1000 °C in oxygen atmosphere, ten compositions, belonging to this alloy system, were designed in order to tap the borders of the alumina stability domain, during their exposure to oxygen (10-6 wt.%) containing lead, at 400, 500 and 600 °C. Eight alloys, Fe-6Cr-6Al, Fe-8Cr-6Al, Fe-10Cr-5Al, Fe-14Cr-4Al, Fe-16Cr-4Al, Fe-6Cr-8Al, Fe-10Cr-7Al and Fe-12Cr-5Al, were found to be protected against corrosion in oxygen containing lead, either by a duplex layer (Fe3O4 + (Fe1-x-yCrxAly)3O4) or by (Fe1-x-yCrxAly)3O4, depending on the temperature at which they were exposed. Two alloys namely Fe-12Cr-7Al and Fe-16Cr-6Al were found to form transient aluminas, κ-Al2O3 (at 400 and 500 °C) and θ-Al2O3 (at 600 °C), as protective oxide scale against corrosion in oxygen containing lead. An oxide map illustrating the stability domain of alumina, grown on Fe-Cr-Al alloys when exposed to molten, oxygen containing lead, was drawn. The map includes also additional points, extracted from literature and corresponding to alumina forming alloys, when exposed to HLMs, which fit very well with our findings. Chromium and aluminium contents of 12.5-17 wt.% and 6-7.5 wt.%, respectively, are high enough to obtain thin, stable and protective alumina scales on Fe-Cr-Al-based alloys exposed to oxygen containing lead at 400, 500 and 600 °C. For the temperature range and exposure times used during the current evaluation, the growth rate of the alumina scale was low. No area with detached scale was observed and no trace of α-Al2O3 was detected.

  12. Storage strategies of eddy-current FE-BI model for GPU implementation

    NASA Astrophysics Data System (ADS)

    Bardel, Charles; Lei, Naiguang; Udpa, Lalita

    2013-01-01

    In the past few years graphical processing units (GPUs) have shown tremendous improvements in computational throughput over standard CPU architecture. However, this comes at the cost of restructuring the algorithms to meet the strengths and drawbacks of this GPU architecture. A major drawback is the state of limited memory, and hence storage of FE stiffness matrices on the GPU is important. In contrast to storage on CPU the GPU storage format has significant influence on the overall performance. This paper presents an investigation of a storage strategy in the implementation of a two-dimensional finite element-boundary integral (FE-BI) model for Eddy current NDE applications, on GPU architecture. Specifically, the high dimensional matrices are manipulated by examining the matrix structure and optimally splitting into structurally independent component matrices for efficient storage and retrieval of each component. Results obtained using the proposed approach are compared to those of conventional CPU implementation for validating the method.

  13. 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.

  14. Branch Flow Model: Relaxations and Convexification-Part II

    SciTech Connect

    Farivar, M; Low, SH

    2013-08-01

    We propose a branch flow model for the analysis and optimization of mesh as well as radial networks. The model leads to a new approach to solving optimal power flow (OPF) that consists of two relaxation steps. The first step eliminates the voltage and current angles and the second step approximates the resulting problem by a conic program that can be solved efficiently. For radial networks, we prove that both relaxation steps are always exact, provided there are no upper bounds on loads. For mesh networks, the conic relaxation is always exact but the angle relaxation may not be exact, and we provide a simple way to determine if a relaxed solution is globally optimal. We propose convexification of mesh networks using phase shifters so that OPF for the convexified network can always be solved efficiently for an optimal solution. We prove that convexification requires phase shifters only outside a spanning tree of the network and their placement depends only on network topology, not on power flows, generation, loads, or operating constraints. Part I introduces our branch flow model, explains the two relaxation steps, and proves the conditions for exact relaxation. Part II describes convexification of mesh networks, and presents simulation results.

  15. Branch Flow Model: Relaxations and Convexification-Part I

    SciTech Connect

    Farivar, M; Low, SH

    2013-08-01

    We propose a branch flow model for the analysis and optimization of mesh as well as radial networks. The model leads to a new approach to solving optimal power flow (OPF) that consists of two relaxation steps. The first step eliminates the voltage and current angles and the second step approximates the resulting problem by a conic program that can be solved efficiently. For radial networks, we prove that both relaxation steps are always exact, provided there are no upper bounds on loads. For mesh networks, the conic relaxation is always exact but the angle relaxation may not be exact, and we provide a simple way to determine if a relaxed solution is globally optimal. We propose convexification of mesh networks using phase shifters so that OPF for the convexified network can always be solved efficiently for an optimal solution. We prove that convexification requires phase shifters only outside a spanning tree of the network and their placement depends only on network topology, not on power flows, generation, loads, or operating constraints. Part I introduces our branch flow model, explains the two relaxation steps, and proves the conditions for exact relaxation. Part II describes convexification of mesh networks, and presents simulation results.

  16. 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.

    2016-07-01

    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.

  17. 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.

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

    NASA Technical Reports Server (NTRS)

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

    2010-01-01

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

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

    PubMed

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

    2014-01-01

    Under condition of ROS formation in lipid membranes, free radical reactions can proceed in both hydrophobic (peroxidation of lipids, POL) and polar (free radical fragmentation) parts of the bilayer. Free-radical fragmentation is typical for the lipids containing a hydroxyl group in β-position with respect to an ester or amide bond. The present study has been undertaken to investigate free-radical transformations of phospholipids in model membranes containing lipids able to undergo fragmentation in their polar part. Liposomes from egg yolk lecithin containing saturated or monounsaturated glycero- and sphingolipids were subjected to the action of an HO* - generating system - Fe(2+)(Cu(2+))/H2O2/Asc, and the POL products were investigated. In parallel with this, the effects of monoacylglycerols and scavengers of reactive species on Fe(2+)(Cu(2+))/H2O2/Asc - mediated free-radical fragmentation of phosphatidylglycerols were studied. Hydroxyl-containing sphingolipids and glycerolipids, which undergo free-radical fragmentation under such conditions, manifested antioxidant properties in the model membranes. In the absence of HO groups in the lipid structure, the effect was either pro-oxidant or neutral. Monoacylglycerols slowed down the rate of both peroxidation in the hydrophobic part and free-radical fragmentation in the hydrophilic part of phospholipid membrane. Scavengers of reactive species inhibited the fragmentation of phosphatidylglycerol substantially. Thus, the ability of hydroxyl-containing lipids to undergo free-radical fragmentation in polar part apparently makes a substantial contribution to the mechanism of their protector action. PMID:24189590

  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. 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.

  2. 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.

  3. Study of perpendicular anisotropy L10-FePt pseudo spin valves using a micromagnetic trilayer model

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

    A trilayer micromagnetic model based on the Landau-Lifshitz-Bloch equation of motion is utilized to study the properties of L10-FePt/TiN/L10-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 L10-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.

  4. Terminal Hydride in [FeFe]-Hydrogenase Model Has Lower Potential for H2 Production Than the Isomeric Bridging Hydride

    PubMed Central

    Barton, Bryan E.; Rauchfuss, Thomas B.

    2008-01-01

    Protonation of the symmetrical tetraphosphine complexes Fe2(S2CnH2n)(CO)2(dppv)2 afforded the corresponding terminal hydrides, establishing that even symmetrical diiron(I) dithiolates undergo protonation at terminal sites. The terminal hydride [HFe2(S2C3H6)(CO)2(dppv)2]+ was found to catalyze proton reduction at potentials 200 mV milder than the isomeric bridging hydride, thereby establishing a thermodynamic advantage for catalysis operating via terminal hydride. The azadithiolate protonates to afford, [Fe2[(SCH2)2NH2](CO)2(dppv)2]+, [HFe2[(SCH2)2NH](CO)2−(dppv)2]+, and [HFe2[(SCH2)2NH2](CO)2(dppv)2]2+, depending on conditions. PMID:18333613

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

    SciTech Connect

    Kaspar, Tiffany C.; Bowden, Mark E.; Wang, Chong M.; Shutthanandan, V.; Overman, Nicole R.; Van Ginhoven, Renee M.; Wirth, Brian D.; Kurtz, Richard 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 (100), (110), and (111) 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 ntation for Fe(211) deposited on Y2O3(110)/YSZ(110). In contrast, Fe on Y2O3(111)/YSZ(111) was fully polycrystalline, and Fe on Y2O3(100)/YSZ(100) exhibited out-of-plane texture in the [110] direction with little or no preferential in-plane orientation. Scanning transmission electron microscopy imaging of Fe(211)/Y2O3(110)/YSZ(110) 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.

  6. 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

  7. Custom impression trays. Part III: A stress distribution model.

    PubMed

    Moseley, J P; Dixon, D L; Breeding, L C

    1994-05-01

    All resins used to make custom impression trays exhibit plastic deformation at some force value; therefore it is important to compare the physical property values of such materials with the stresses to which impression trays are subjected during dental procedures. A simple mathematical model of a custom tray was developed to predict stress distributions in this final part of a three-part investigation. Experimental stress analysis of such a tray confirmed the accuracy of the model, which was then used to predict the maximum stress experienced by the tray during removal of a completed impression from the oral cavity. The results of this analysis indicated that these stresses would be significantly lower than the yield stress for a commonly used polymethyl methacrylate resin or a light-polymerized resin. The stresses were also sufficiently low for us to conclude that thermoplastic resins would not permanently deform; however, the stresses encountered in the experimental confirmation procedure were close to the yield stress values for these materials.

  8. Model many-body Stoner Hamiltonian for binary FeCr alloys

    NASA Astrophysics Data System (ADS)

    Nguyen-Manh, D.; Dudarev, S. L.

    2009-09-01

    We derive a model tight-binding many-body d -electron Stoner Hamiltonian for FeCr binary alloys and investigate the sensitivity of its mean-field solutions to the choice of hopping integrals and the Stoner exchange parameters. By applying the local charge-neutrality condition within a self-consistent treatment we show that the negative enthalpy-of-mixing anomaly characterizing the alloy in the low chromium concentration limit is due entirely to the presence of the on-site exchange Stoner terms and that the occurrence of this anomaly is not specifically related to the choice of hopping integrals describing conventional chemical bonding between atoms in the alloy. The Bain transformation pathway computed, using the proposed model Hamiltonian, for the Fe15Cr alloy configuration is in excellent agreement with ab initio total-energy calculations. Our investigation also shows how the parameters of a tight-binding many-body model Hamiltonian for a magnetic alloy can be derived from the comparison of its mean-field solutions with other, more accurate, mean-field approximations (e.g., density-functional calculations), hence stimulating the development of large-scale computational algorithms for modeling radiation damage effects in magnetic alloys and steels.

  9. 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.

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

    PubMed

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

    2011-09-01

    Plutonium (Pu), a key contaminant at sites associated with the manufacture of nuclear weapons and with nuclear-energy wastes, can be precipitated to "immobilized" plutonium phases in systems that promote bioreduction. Ferric iron (Fe(3+)) is often present in contaminated sites, and its bioreduction to ferrous iron (Fe(2+)) may be involved in the reduction of Pu to forms that precipitate. Alternately, Pu can be reduced directly by the bacteria. Besides Fe, contaminated sites often contain strong complexing ligands, such as nitrilotriacetic acid (NTA). We used biogeochemical modeling to interpret the experimental fate of Pu in the absence and presence of ferric iron (Fe(3+)) and NTA under anaerobic conditions. In all cases, Shewanella alga BrY (S. alga) reduced Pu(V)(PuO(2) (+)) to Pu(III), and experimental evidence indicates that Pu(III) precipitated as PuPO(4(am).) In the absence of Fe(3+) and NTA, reduction of PuO(2) (+) was directly biotic, but modeling simulations support that PuO(2) (+) reduction in the presence of Fe(3+) and NTA was due to an abiotic stepwise reduction of PuO(2) (+) to Pu(4+), followed by reduction of Pu(4+) to Pu(3+), both through biogenically produced Fe(2+). This means that PuO(2) (+) reduction was slowed by first having Fe(3+) reduced to Fe(2+). Modeling results also show that the degree of PuPO(4(am)) precipitation depends on the NTA concentration. While precipitation out-competes complexation when NTA is present at the same or lower concentration than Pu, excess NTA can prevent precipitation of PuPO(4(am)). PMID:21234648

  11. Probabilistic Voxel-Fe model for single cell motility in 3D

    PubMed Central

    Borau, Carlos; Polacheck, William J; Kamm, Roger D; García-Aznar, José Manuel

    2015-01-01

    Background Cells respond to a variety of external stimuli regulated by the environment conditions. Mechanical, chemical and biological factors are of great interest and have been deeply studied. Furthermore, mathematical and computational models have been rapidly growing over the past few years, permitting researches to run complex scenarios saving time and resources. Usually these models focus on specific features of cell migration, making them only suitable to study restricted phenomena. Methods Here we present a versatile finite element (FE) cell-scale 3D migration model based on probabilities depending in turn on ECM mechanical properties, chemical, fluid and boundary conditions. Results With this approach we are able to capture important outcomes of cell migration such as: velocities, trajectories, cell shape and aspect ratio, cell stress or ECM displacements. Conclusions The modular form of the model will allow us to constantly update and redefine it as advancements are made in clarifying how cellular events take place. PMID:26290806

  12. 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

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

    NASA Astrophysics Data System (ADS)

    Milligan, Michael R.

    1999-10-01

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

  14. Orthotropic HR-pQCT-based FE models improve strength predictions for stance but not for side-way fall loading compared to isotropic QCT-based FE models of human femurs.

    PubMed

    Luisier, B; Dall'Ara, E; Pahr, D H

    2014-04-01

    Quantitative computed tomography (QCT) based nonlinear homogenized finite element (hFE) models of the human femur do not take bone׳s microstructure into account due to the low resolution of the QCT images. Models based on high-resolution peripheral quantitative computed tomography (HR-pQCT) are able to include trabecular orientation and allow the modeling of a cortical shell. Such a model showed improvements compared to QCT-based models when studying human vertebral bodies. The goal of this study was to compare the femoral strength prediction ability of subject specific nonlinear homogenized FE (hFE) models based on HR-pQCT and QCT images. Thirty-six pairs of femurs were scanned with QCT as well as HR-pQCT, and tested in one-legged stance (STANCE) and side-ways fall (SIDE) configurations up to failure. Non-linear hFE models were generated from HR-pQCT images (smooth meshes) and compared to recently published QCT based models (voxel meshes) as well as experiments with respect to ultimate force. HR-pQCT-based hFE models improved ultimate force (R(2)=0.87 vs 0.80, p=0.02) predictions only in STANCE configuration but not in SIDE (R(2)=0.86 vs 0.84, p=0.6). Damage locations were similar for both types of models. In conclusion, it was shown for the first time on a large femur dataset that a more accurate representation of trabecular orientation and cortex only improve FE predictions in STANCE configuration, where the main trabecular orientation is aligned with the load direction. In the clinically more relevant SIDE configuration, the improvements were not significant. PMID:24508715

  15. Domain Adaptation of Deformable Part-Based Models.

    PubMed

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

    2014-12-01

    The accuracy of object classifiers can significantly drop when the training data (source domain) and the application scenario (target domain) have inherent differences. Therefore, adapting the classifiers to the scenario in which they must operate is of paramount importance. We present novel domain adaptation (DA) methods for object detection. As proof of concept, we focus on adapting the state-of-the-art deformable part-based model (DPM) for pedestrian detection. We introduce an adaptive structural SVM (A-SSVM) that adapts a pre-learned classifier between different domains. By taking into account the inherent structure in feature space (e.g., the parts in a DPM), we propose a structure-aware A-SSVM (SA-SSVM). Neither A-SSVM nor SA-SSVM needs to revisit the source-domain training data to perform the adaptation. Rather, a low number of target-domain training examples (e.g., pedestrians) are used. To address the scenario where there are no target-domain annotated samples, we propose a self-adaptive DPM based on a self-paced learning (SPL) strategy and a Gaussian Process Regression (GPR). Two types of adaptation tasks are assessed: from both synthetic pedestrians and general persons (PASCAL VOC) to pedestrians imaged from an on-board camera. Results show that our proposals avoid accuracy drops as high as 15 points when comparing adapted and non-adapted detectors. PMID:26353145

  16. 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.

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

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... Federal Regulations (12 CFR part 233) and part 132 of title 31 of the U.S. Code of Federal Regulations (31 CFR part 132). ...) PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING (REGULATION GG) Pt. 233, App. A Appendix A to Part...

  18. 12 CFR Appendix A to Part 233 - Model Notice

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... Federal Regulations (12 CFR part 233) and part 132 of title 31 of the U.S. Code of Federal Regulations (31 CFR part 132). ...) PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING (REGULATION GG) Pt. 233, App. A Appendix A to Part...

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

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... Federal Regulations (12 CFR part 233) and part 132 of title 31 of the U.S. Code of Federal Regulations (31 CFR part 132). ...) PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING (REGULATION GG) Pt. 233, App. A Appendix A to Part...

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

    ERIC Educational Resources Information Center

    Further Education Unit, London (England).

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

  1. 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.

  2. Vibrational analysis of the model complex (mu-edt)[Fe(CO)(3)](2) and comparison to iron-only hydrogenase: the activation scale of hydrogenase model systems.

    PubMed

    Galinato, Mary Grace I; Whaley, C Matthew; Lehnert, Nicolai

    2010-04-01

    Research on simple [FeFe] hydrogenase model systems of type (mu-S(2)R)[Fe(CO)(3)](2) (R = C(2)H(4) (edt), C(3)H(6) (pdt)) which have been shown to function as robust electrocatalysts for proton reduction, provides a reference to understand the electronic and vibrational properties of the active site of [FeFe] hydrogenases and of more sophisticated model systems. In this study, the solution and solid state Raman spectra of (mu-edt)[Fe(CO)(3)](2) and of the corresponding (13)CO-labeled complex are presented and analyzed in detail, with focus on the nu(C=O) and nu(Fe-CO)/delta(Fe-C=O) vibrational regions. These regions are specifically important as vibrations involving CO ligands serve as probes for the "electron richness" of low-valent transition metal centers and the geometric structures of the complexes. The obtained vibrational spectra have been completely assigned in terms of the nu(C=O), nu(Fe-CO), and delta(Fe-C=O) modes, and the force constants of the important C=O and Fe-CO bonds have been determined using our Quantum Chemistry Centered Normal Coordinate Analysis (QCC-NCA). In the 400-650 cm(-1) region, fifteen mixed nu(Fe-CO)/delta(Fe-C=O) modes have been identified. The most prominent Raman peaks at 454, 456, and 483 cm(-1) correspond to a combination of nu(Fe-CO) stretching and delta(Fe-C=O) linear bending modes. The less intense peaks at 416 cm(-1) and 419 cm(-1) correspond to pure delta(Fe-C=O) linear bends. In the nu(C=O) region, the nu(C=O) normal modes at lower energy (1968 and 1964 cm(-1)) are almost pure equatorial (eq) nu(C=O)(eq) stretching vibrations, whereas the remaining four nu(C=O) normal modes show dominant (C=O)(eq) (2070 and 1961 cm(-1)) and (C=O)(ax) (2005 and 1979 cm(-1); ax = axial) contributions. Importantly, an inverse correlation between the f(C=O)(ax/eq) and f(Fe-CO)(ax/eq) force constants is obtained, in agreement with the idea that the Fe(I)-CO bond in these types of complexes is dominated by pi-backdonation. Compared to the

  3. Vibrational Analysis of the Model Complex (μ-edt)[Fe(CO)3]2 and Comparison to Iron-only Hydrogenase: The Activation Scale of Hydrogenase Model Systems

    PubMed Central

    Galinato, Mary Grace I.; Whaley, C. Matthew; Lehnert, Nicolai

    2010-01-01

    Research on simple [FeFe] hydrogenase model systems of type (μ-S2R)[Fe(CO)3]2 (R = ethane, propane) which have been shown to function as robust electrocatalysts for proton reduction, provides a reference to understand the electronic and vibrational properties of the active site of [FeFe] hydrogenases and of more sophisticated model systems. In this study, the solution and solid Raman spectra of (μ-S2R)[Fe(CO)3]2 (R = ethane) and of the corresponding 13CO-labeled complex are presented and analyzed in detail, with focus on the ν(C=O) and ν(Fe-CO)/δ(Fe-C=O) vibrational regions. These regions are specifically important as vibrations involving CO ligands serve as probes for the ‘electron richness’ of low-valent transition metal centers and the geometric structures of the complexes. The obtained vibrational spectra have been completely assigned in terms of the ν(C=O), ν(Fe-CO) and δ(Fe-C=O) modes, and the force constants of the important C=O and Fe-CO bonds have been determined using our Quantum Chemistry Centered Normal Coordinate Analysis (QCC-NCA). In the 400–650 cm−1 region, 15 mixed ν(Fe-CO)/δ(Fe-C=O) modes have been identified. The most prominent Raman peaks at 454, 456 and 483 cm−1 correspond to a combination of ν(Fe-CO) stretching and δ(Fe-C=O) linear bending modes. The less intense peaks at 416 cm−1 and 419 cm−1 correspond to pure δ(Fe-C=O) linear bends. In the ν(C=O) region, the ν(C=O) normal modes at lower energy (1968 and 1964 cm−1) are almost pure equatorial (eq) ν(C=O)eq stretching vibrations, whereas the remaining four ν(C=O) normal modes show dominant (C=O)eq (2070 and 1961 cm−1) and (C=O)ax (2005 and 1979 cm−1; ax = axial) contributions. Importantly, an inverse correlation between the f(C=O)ax/eq and f(Fe-CO)ax/eq force constants is obtained, in agreement with the idea that the Fe(I)-CO bond in these types of complexes is dominated by π backdonation. Compared to the reduced form of [FeFe] hydrogenase (Hred), the

  4. Final Report for Dynamic Models for Causal Analysis of Panel Data. Models for Change in Quantitative Variables, Part I Deterministic Models. Part II, Chapter 3.

    ERIC Educational Resources Information Center

    Hannan, Michael T.

    This document is part of a series of chapters described in SO 011 759. Addressing the question of effective models to measure change and the change process, the author suggests that linear structural equation systems may be viewed as steady state outcomes of continuous-change models and have rich sociological grounding. Two interpretations of the…

  5. Models of the Ni-L and Ni-SIa States of the [NiFe]-Hydrogenase Active Site.

    PubMed

    Chambers, Geoffrey M; Huynh, Mioy T; Li, Yulong; Hammes-Schiffer, Sharon; Rauchfuss, Thomas B; Reijerse, Edward; Lubitz, Wolfgang

    2016-01-19

    A new class of synthetic models for the active site of [NiFe]-hydrogenases are described. The Ni(I/II)(SCys)2 and Fe(II)(CN)2CO sites are represented with (RC5H4)Ni(I/II) and Fe(II)(diphos)(CO) modules, where diphos = 1,2-C2H4(PPh2)2(dppe) or cis-1,2-C2H2(PPh2)2(dppv). The two bridging thiolate ligands are represented by CH2(CH2S)2(2-) (pdt(2-)), Me2C(CH2S)2(2-) (Me2pdt(2-)), and (C6H5S)2(2-). The reaction of Fe(pdt)(CO)2(dppe) and [(C5H5)3Ni2]BF4 affords [(C5H5)Ni(pdt)Fe(dppe)(CO)]BF4 ([1a]BF4). Monocarbonyl [1a]BF4 features an S = 0 Ni(II)Fe(II) center with five-coordinated iron, as proposed for the Ni-SIa state of the enzyme. One-electron reduction of [1a](+) affords the S = 1/2 derivative [1a](0), which, according to density functional theory (DFT) calculations and electron paramagnetic resonance and Mössbauer spectroscopies, is best described as a Ni(I)Fe(II) compound. The Ni(I)Fe(II) assignment matches that for the Ni-L state in [NiFe]-hydrogenase, unlike recently reported Ni(II)Fe(I)-based models. Compound [1a](0) reacts with strong acids to liberate 0.5 equiv of H2 and regenerate [1a](+), indicating that H2 evolution is catalyzed by [1a](0). DFT calculations were used to investigate the pathway for H2 evolution and revealed that the mechanism can proceed through two isomers of [1a](0) that differ in the stereochemistry of the Fe(dppe)CO center. Calculations suggest that protonation of [1a](0) (both isomers) affords Ni(III)-H-Fe(II) intermediates, which represent mimics of the Ni-C state of the enzyme.

  6. 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…

  7. 31 CFR Appendix A to Part 132 - Model Notice

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... U.S. Code of Federal Regulations (12 CFR part 233) and part 132 of title 31 of the U.S. Code of Federal Regulations (31 CFR part 132). ... THE TREASURY PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING Pt. 132, App. A Appendix A to...

  8. 31 CFR Appendix A to Part 132 - Model Notice

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... U.S. Code of Federal Regulations (12 CFR part 233) and part 132 of title 31 of the U.S. Code of Federal Regulations (31 CFR part 132). ... THE TREASURY PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING Pt. 132, App. A Appendix A to...

  9. 31 CFR Appendix A to Part 132 - Model Notice

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... U.S. Code of Federal Regulations (12 CFR part 233) and part 132 of title 31 of the U.S. Code of Federal Regulations (31 CFR part 132). ... THE TREASURY PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING Pt. 132, App. A Appendix A to...

  10. 31 CFR Appendix A to Part 132 - Model Notice

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... U.S. Code of Federal Regulations (12 CFR part 233) and part 132 of title 31 of the U.S. Code of Federal Regulations (31 CFR part 132). ... THE TREASURY PROHIBITION ON FUNDING OF UNLAWFUL INTERNET GAMBLING Pt. 132, App. A Appendix A to...

  11. 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...

  12. Nanoanalytical TEM Studies and Micromagnetic Modelling of Nd-Fe-B Magnets

    NASA Astrophysics Data System (ADS)

    Zickler, Gregor A.; Toson, Peter; Asali, Ahmad; Fidler, Josef

    We have analysed the influence of the microstructural features, such as intergranular grain boundary (GB) phases and misalignment of the hard magnetic grains, on the optimization of magnetization reversal processes in order to improve the coercive field of Nd-Fe-B magnets. The microstructural model of the grains and intergranular phases, which is used for theoretical simulations, has been derived from a detailed nanoanalytical TEM/STEM study of a Dy/Tb free magnet and a high coercive (Nd,Tb)-Fe-B magnet. Special attention is laid on the EELS analysis of GB with a thickness ranging from 2 - 30 nm. This analysis identified the majority of the GB phases to have about 50 -70 at.% of iron and only a few GBs, which are connecting two nearby grain boundary junctions (GBj), possess a similar chemical composition as the adjacent GBj with a low iron content (< 10 at. %) and a high rare earth and oxygen content. Finite element micromagnetic simulations have been carried out in order to study the influence of internal demagnetizing fields determined by the microstructure on the magnetization switching behaviour. Special emphasis was put on the influence of the GB and their magnetic properties, due to their substantial influence on the nucleation of reverse magnetic domains and the pinning of domain walls. The strongest reduction of the coercive field is caused by GB with soft ferromagnetic properties. Shielding the Nd-Fe-B grains from the nucleation sites at the GBj with Dy or Tb shells, leads to an increase of the coercivity from 2.5 to 3.6 T and 2.5 to 4.3 T, respectively.

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

    PubMed

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

    2016-09-01

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

  14. 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.

  15. 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.

  16. 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.

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

    PubMed

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

    2014-11-26

    serve as a hydride acceptor. This unprecedented functional model for the [Fe] hydrogenase, using a Lewis acidic imidazolinium salt as a biomimetic hydride acceptor in combination with an organometallic Lewis base, may provide new inspiration for biomimetic H2 activation. PMID:25353322

  18. 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

  19. Modeling the magnetic structure of Dy7Fe3 metallic glass

    NASA Astrophysics Data System (ADS)

    Karlsson, L.; Wannberg, A.; McGreevy, R. L.; Keen, D. A.

    2000-01-01

    Neutron diffraction measurements have been made on amorphous Dy7Fe3 at 13 temperatures between 10 and 300 K. The data have been modeled using the reverse Monte Carlo method under the assumption that the atomic structure is isomorphous with that of Dy7Ni3 [D. A. Keen and R. L. McGreevy, J. Phys. Condens. Matter 2, 7383 (1991)]. From the resulting configurations we find that the near-neighbor ordering is ferromagnetic, but the spin-spin correlation is strongly oscillatory. We also find that there is no strong radial component in the spin-spin correlations; this has previously been shown for Dy7-xYxNi3 glasses [D. A. Keen, R. L. McGreevy, R. I. Bewley, and R. Cywinski, Nucl. Instrum. Methods Phys. Res. A 354, 48 (1995); D. A. Keen, R. I. Bewley, R. Cywinski, and R. L. McGreevy, Phys. Rev. B 54, 1036 (1996)]. By integrating the first peak in the spin-spin correlation function and taking it as a function of temperature, we find a clear point of inflexion at 80 K. This signifies the ordering temperature, in good agreement with susceptibility measurements. Since this curve is derived from the near-neighbor ordering the result shows that the material orders magnetically on all length scales at the same temperature; this is quite distinct from the type of domain ordering observed in, e.g., Fe1-xBx glasses.

  20. 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

  1. 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.

  2. 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.

  3. 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. PMID:26924248

  4. Microstructure and mechanical behavior of ODS and non-ODS Fe-14Cr model alloys produced by spark plasma sintering

    NASA Astrophysics Data System (ADS)

    Auger, M. A.; de Castro, V.; Leguey, T.; Muñoz, A.; Pareja, R.

    2013-05-01

    In this work the spark plasma sintering (SPS) technique has been explored as an alternative consolidation route for producing ultra-fine grained Fe-14Cr model alloys containing a dispersion of oxide nanoparticles. Elemental powders of Fe and Cr, and nanosized Y2O3 powder have been mechanically alloyed in a planetary ball mill and rapidly sintered in a spark plasma furnace. Two alloys, with nominal compositions Fe-14%Cr and Fe-14%Cr-0.3%Y2O3 (wt.%), have been fabricated and their microstructure and mechanical properties investigated. The results have been compared with those obtained for other powder metallurgy processed alloys of the same composition but consolidated by hot isostatic pressing. The SPS technique under the present conditions has produced Fe-14Cr materials that apparently exhibit different microstructures yielding inferior mechanical properties than the counterpart material consolidated by hot isostatic pressing. Although the presence of a dispersion of Y-rich particles is evident, the oxide dispersion strengthened (ODS) Fe-14Cr alloy consolidated by SPS exhibits poor tensile properties. The extensive decoration of the powder particle surfaces with Cr-rich precipitates and the residual porosity appear to be responsible for the impaired properties of this ODS alloy consolidated by SPS.

  5. Particle oxidation model of synthetic FeS and sediment acid-volatile sulfide

    SciTech Connect

    Toro, D.M. di |; Mahony, J.D.; Gonzalez, A.M.

    1996-12-01

    A model is proposed for the kinetics of the oxidation of acid-volatile sulfide (AVS). It is based on a surface oxidation reaction that erodes the particle surface until the particle disappears. A monodisperse particle size distribution is assumed with a reaction rate that is proportional to the surface area remaining and a dimensional exponent that related the surface area to the particle volume. The model is fit to time course data from a number of experiments conducted using synthetic FeS at various pHs, oxygen concentrations, and ionic strengths. The reaction rate constants are modeled using a surface complexation model. It is based upon the formation of two activated surface complexes with molecular oxygen, one of which is charged. The complexation model provides a good fit to the variation of the reaction rate constant with respect to O{sub 2}, pH, temperature, and ionic strength. The dimensional exponent {nu} increases with pH from values characteristic of plates and needles to values reflecting more spherical particles, presumably due to coagulation. However the increase in {nu} with respect to O{sub 2} at high concentrations is unexplained.

  6. 16 CFR Appendix C to Part 698 - Model Forms for Affiliate Marketing Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... Notices C Appendix C to Part 698 Commercial Practices FEDERAL TRADE COMMISSION THE FAIR CREDIT REPORTING ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. C Appendix C to Part 698—Model Forms for Affiliate... of opt-outs by joint consumers to comply with § 680.23(a)(2) of part 680. C-1 Model Form for...

  7. 16 CFR Appendix C to Part 698 - Model Forms for Affiliate Marketing Opt-Out Notices

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... Notices C Appendix C to Part 698 Commercial Practices FEDERAL TRADE COMMISSION THE FAIR CREDIT REPORTING ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. C Appendix C to Part 698—Model Forms for Affiliate... of opt-outs by joint consumers to comply with § 680.23(a)(2) of part 680. C-1 Model Form for...

  8. 16 CFR Appendix C to Part 698 - Model Forms for Affiliate Marketing Opt-Out Notices

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... Notices C Appendix C to Part 698 Commercial Practices FEDERAL TRADE COMMISSION THE FAIR CREDIT REPORTING ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. C Appendix C to Part 698—Model Forms for Affiliate... of opt-outs by joint consumers to comply with § 680.23(a)(2) of part 680. C-1 Model Form for...

  9. Stable iron isotope fractionation between aqueous Fe(II) and model Archean ocean Fe-Si coprecipitates and implications for iron isotope variations in the ancient rock record

    NASA Astrophysics Data System (ADS)

    Wu, Lingling; Percak-Dennett, Elizabeth M.; Beard, Brian L.; Roden, Eric E.; Johnson, Clark M.

    2012-05-01

    Iron isotope fractionation between aqueous Fe(II) (Fe(II)aq) and two amorphous Fe(III) oxide-Si coprecipitates was investigated in an aqueous medium that simulated Archean marine conditions, including saturated amorphous silica, low sulfate, and zero dissolved oxygen. The equilibrium isotope fractionation (in 56Fe/54Fe) between Fe(II)aq and Fe(III)-Si coprecipitates at circum-neutral pH, as inferred by the three-isotope method, was -3.51 ± 0.20 (2σ)‰ and -3.99 ± 0.17 (2σ)‰ for coprecipitates that had Fe:Si molar ratios of 1:2 and 1:3, respectively. These results, when combined with earlier work, indicate that the equilibrium isotope fractionation factor between Fe(II)aq and Fe(III)-Si coprecipitates changes as a function of Fe:Si ratio of the solid. Isotopic fractionation was least negative when Fe:Si = 1:1 and most negative when Fe:Si = 1:3. This change corresponds with changes in the local structure of iron, as revealed by prior spectroscopic studies. The kinetics of isotopic exchange was controlled by movement of Fe(II) and Si, where sorption of Fe(II) from aqueous to solid phase facilitated atom exchange, but sorption of Si hindered isotopic exchange through blockage of reactive surface sites. Although Fe(II)-Fe(III) isotopic exchange rates were a function of solid and solution compositions in the current study, in all cases they were much higher than that determined in previous studies of aqueous Fe(III) and ferrihydrite interaction, highlighting the importance of electron exchange in promoting Fe atom exchange. When compared to analogous microbial reduction experiments of overlapping Fe(II) to Fe(III) ratios, isotopic exchange rates were faster in the biological experiments, likely due to promotion of atom exchange by the solid-phase Fe(II) produced in the biological experiments. These results provide constraints for interpreting the relatively large range of Fe isotope compositions in Precambrian marine sedimentary rocks, and highlight important

  10. 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

  11. A modified method for assigning material properties to FE models of bones.

    PubMed

    Helgason, Benedikt; Taddei, Fulvia; Pálsson, Halldór; Schileo, Enrico; Cristofolini, Luca; Viceconti, Marco; Brynjólfsson, Sigurthur

    2008-05-01

    The aim of the present study is to compare the results from subject-specific finite element analysis (FEA) of a human femur to experimental measurements, using two different methods for assigning material properties to the FE models. A modified material mapping strategy allowing for spatial variation of material properties within the elements and Young's modulus surface corrections is presented and compared to a more conventional strategy, whereby constant material properties are assigned to each element. The accuracy of the superficial stress-strain predictions was evaluated against experimental results from 13 strain gauges and five different load cases. Both methods predicted stresses with acceptable accuracy (R(2) = 0.92, root mean square error, RMSE < 10%), with the conventional method performing slightly better. The modified method performed better in strain prediction (R(2) = 0.85, RMSE = 23% versus R(2) = 0.79, RMSE = 31%).

  12. Atomic kinetic Monte Carlo modeling of multi-component Fe dilute alloys under irradiation

    NASA Astrophysics Data System (ADS)

    Domain, C.; Becquart, C. S.

    2014-06-01

    The ageing of pressure vessel steels under radiation has been correlated with the formation of more or less dilute solute clusters which are investigated in this work using a multiscale approach based on ab initio and atomistic kinetic Monte Carlo (AKMC) simulations. The microstructure evolution of Fe alloys is modeled by AKMC on a lattice, using pair interactions adjusted on DFT calculations. Several substitutional elements (Cu, Ni, Mn, Si, P) and foreign interstitials (C, N) are taken into account to describe the alloy. The point defect created by the irradiation, i.e. the vacancies and self interstitials have a tendency to form clusters. The evolution of these clusters is governed by the migration energy of the individual point defects which is very heavy in terms of computing time due to the large number of AKMC steps required. The structure of all the possible objects that can form is complex and some optimized and accelerated methods will be presented.

  13. 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.

  14. 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…

  15. Multi-scale Modelling of bcc-Fe Based Alloys for Nuclear Applications

    SciTech Connect

    Malerba, Lorenzo

    2008-07-01

    Understanding the basic mechanisms that determine microstructure changes in neutron irradiated steels is vital for a safe lifetime management of existing nuclear reactors and a safe design of future nuclear options. Low-alloyed ferritic steels containing Cu, Ni, Mn and Si as principal solute atoms are used as structural materials for current reactor vessels. The microstructural evolution under irradiation in alloys is decided by the interplay between defect formation and thermodynamic driving forces, together determining the appearance of phase transformations (precipitation, segregation,...) and favouring or delaying the nucleation and growth of point-defect clusters, their diffusion and their mutual recombination or removal at sinks. A reliable description of the production, evolution and accumulation of radiation damage must therefore start from the atomic level and requires being able to describe multicomponent systems for timescales ranging from few picoseconds to years. This goal demands firstly the fabrication of interatomic potentials for alloys that must be both consistent with the thermodynamic properties of the system and capable of reproducing correctly the characteristic solute-point defect interactions, versus ab initio or experimental data. Secondly the performance of extensive molecular dynamics (MD) simulations, to grasp the main mechanisms of defect production, diffusion, mutual interaction, and interaction with solute atoms and impurities. Thirdly, the development of simulation tools capable of describing the microstructure evolution beyond the time-frame and length-scale of MD, while reproducing as much as possible the atomic-level origin of the mechanisms governing the evolution of the system, including phase changes. In this presentation the results of recent efforts made in this direction in the case of Fe-Cu, Fe-Cr and Fe-Ni alloys, as basic model alloys for the description of steels of technological relevance, are highlighted. In particular

  16. 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.

  17. [NiFe] hydrogenase from Desulfovibrio desulfuricans ATCC 27774: gene sequencing, three-dimensional structure determination and refinement at 1.8 A and modelling studies of its interaction with the tetrahaem cytochrome c3.

    PubMed

    Matias, P M; Soares, C M; Saraiva, L M; Coelho, R; Morais, J; Le Gall, J; Carrondo, M A

    2001-01-01

    The primary and three-dimensional structures of a [NiFe] hydrogenase isolated from D. desulfitricans ATCC 27774 were determined, by nucleotide analysis and single-crystal X-ray crystallography. The three-dimensional structural model was refined to R=0.167 and Rfree=0.223 using data to 1.8 A resolution. Two unique structural features are observed: the [4Fe-4S] cluster nearest the [NiFe] centre has been modified [4Fe-3S-3O] by loss of one sulfur atom and inclusion of three oxygen atoms; a three-fold disorder was observed for Cys536 which binds to the nickel atom in the [NiFe] centre. Also, the bridging sulfur atom that caps the active site was found to have partial occupancy, thus corresponding to a partly activated enzyme. These structural features may have biological relevance. In particular, the two less-populated rotamers of Cys536 may be involved in the activation process of the enzyme, as well as in the catalytic cycle. Molecular modelling studies were carried out on the interaction between this [NiFe] hydrogenase and its physiological partner, the tetrahaem cytochrome c3 from the same organism. The lowest energy docking solutions were found to correspond to an interaction between the haem IV region in tetrahaem cytochrome c3 with the distal [4Fe-4S] cluster in [NiFe] hydrogenase. This interaction should correspond to efficient electron transfer and be physiologically relevant, given the proximity of the two redox centres and the fact that electron transfer decay coupling calculations show high coupling values and a short electron transfer pathway. On the other hand, other docking solutions have been found that, despite showing low electron transfer efficiency, may give clues on possible proton transfer mechanisms between the two molecules. PMID:11191224

  18. 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.

  19. 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.

  20. Sulfur K-edge X-ray absorption spectroscopy of 2Fe-2S ferredoxin: covalency of the oxidized and reduced 2Fe forms and comparison to model complexes.

    PubMed

    Anxolabéhère-Mallart, E; Glaser, T; Frank, P; Aliverti, A; Zanetti, G; Hedman, B; Hodgson, K O; Solomon, E I

    2001-06-13

    Ligand K-edge X-ray absorption spectroscopy (XAS) provides a direct experimental probe of ligand-metal bonding. In previous studies, this method has been applied to mononuclear Fe-S and binuclear 2Fe-2S model compounds as well as to rubredoxins and the Rieske protein. These studies are now extended to the oxidized and reduced forms of ferredoxin I from spinach. Because of its high instability, the mixed-valence state was generated electrochemically in the protein matrix, and ligand K-edge absorption spectra were recorded using an XAS spectroelectrochemical cell. The experimental setup is described. The XAS edge data are analyzed to independently determine the covalencies of the iron-sulfide and -thiolate bonds. The results are compared with those obtained previously for the Rieske protein and for 2Fe-2S model compounds. It is found that the sulfide covalency is significantly lower in oxidized FdI compared to that of the oxidized model complex. This decrease is interpreted in terms of H bonding present in the protein, and its contribution to the reduction potential E degrees is estimated. Further, a significant increase in covalency for the Fe(III)-sulfide bond and a decrease of the Fe(II)-sulfide bond are observed in the reduced Fe(III)Fe(II) mixed-valence species compared to those of the Fe(III)Fe(III) homovalent site. This demonstrates that, upon reduction, the sulfide interactions with the ferrous site decrease, allowing greater charge donation to the remaining ferric center. That is the dominant change in electronic structure of the Fe(2)S(2)RS(4) center upon reduction and can contribute to the redox properties of this active site.

  1. 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).

  2. 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.

  3. Modeling of oxidation kinetics of Y-doped Fe-Cr-Al alloys

    SciTech Connect

    Liu, Z.; Gao, W.; He, Y.

    2000-04-01

    Studies using advanced analytical techniques indicated that the reactive elements (RE) segregate along the oxide grain boundaries and at the oxide-alloy interface during oxidation of {alpha}-Al{sub 2}O{sub 3} forming alloys. The segregation results in inward oxygen diffusion along the oxide grain boundaries as the predominant transport process in the oxide growth. The present work establishes a mathematical model based on the mechanisms of inward oxygen diffusion along the grain boundaries and oxide grain coarsening. This model has been used to describe the oxidation kinetics of Y-doped Fe-Cr-Al alloys. The results showed a much better agreement with the experimental data than the parabolic rate law. By using this model, the exponential number for the grain coarsening of alumina scales during oxidation was calculated to be {approximately}3. The activation energy for oxygen diffusing along the grain boundaries was 450 kJ/mol. They are also in good agreement with values reported in the literatures.

  4. Study of the Multiorbital Hubbard Model for the Fe-Superconductors Beyond Weak Coupling

    NASA Astrophysics Data System (ADS)

    Dagotto, Elbio

    2012-02-01

    A variety of experimental and theoretical investigations indicate that the pnictides and chalcogenides are materials with on-site Hubbard repulsion intermediate between weak coupling, where simple nesting ideas apply, and strong coupling where the spins are localized. For this reason, it is desirable to broaden the range of couplings theoretically studied as well as the many-body models and techniques employed. In this talk, an extensive analysis of model Hamiltonians for the Fe-based superconductors is presented. The multiorbital Hubbard models with two, three, and five orbitals are studied, via the Hartree-Fock approximation and exact diagonalization techniques. The main topics to be discussed are: magnetic ordering tendencies [1], range of realistic Hubbard repulsion and Hund couplings [2], orbital-weight redistribution at the Fermi surface and comparison with photoemission data [3], low-temperature transport properties [4], and competing pairing channels [5]. The possible magnetic states of the √5x√5 Fe-vacancy arrangement will also be presented [6]. The experimental reports of local moments at room temperature leads to our most recent efforts employing a three-orbital spin-fermion model, analyzed via Monte Carlo simulations, to study the temperature dependence of the (anisotropic) conductance [7]. It is concluded that considerable progress has been made in the understanding of these materials in spite of their difficult range of intermediate couplings. However, the existence of several open problems will also be discussed.[4pt] [1] R. Yu et al., Phys. Rev. B 79, 104510 (2009); A. Moreo et al., Phys. Rev. B 79, 134502 (2009).[0pt] [2] Q. Luo et al., Phys. Rev. B 82, 104508 (2010); A. Nicholson et al., Phys. Rev. B 84, 094519 (2011).[0pt] [3] M. Daghofer et al., Phys. Rev. B 81, 180514(R) (2010).[0pt] [4] X. Zhang and E. Dagotto, Phys. Rev. B 84, 132505 (2011). See also Q. Luo et al., Phys. Rev. B 83, 174513 (2011).[0pt] [5] A. Nicholson et al., Phys. Rev

  5. 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.

  6. 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...

  7. 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.

  8. Equivalent acoustic impedance model. Part 1: experiments and semi-physical model

    NASA Astrophysics Data System (ADS)

    Faverjon, B.; Soize, C.

    2004-09-01

    The context of this research is devoted to the construction of an equivalent acoustic impedance model for a soundproofing scheme consisting of a three-dimensional porous medium inserted between two thin plates. Part 1 of this paper presents the experiments performed and a probabilistic algebraic model of the wall acoustic impedance constructed using the experimental data basis for the medium- and high-frequency ranges. The probabilistic algebraic model is constructed by using the general mathematical properties of wall acoustic impedance operators (symmetry, odd and even functions with respect to the frequency, decreasing functions when frequency goes to infinity, behaviour when frequency goes to zero and so on). The parameters introduced in this probabilistic algebraic model are fitted with the experimental data basis. Finally, this probabilistic algebraic model summarizes all the experimental data bases and consequently can be reused for other researches.

  9. An ecosystem model of the global ocean including Fe, Si, P colimitations

    NASA Astrophysics Data System (ADS)

    Aumont, Olivier; Maier-Reimer, Ernst; Blain, StéPhane; Monfray, P.

    2003-06-01

    Observations have shown that large areas of the world ocean are characterized by lower than expected chlorophyll concentrations given the ambient phosphate and nitrate levels. In these High Nutrient-Low Chlorophyll regions, limitations of phytoplankton growth by other nutrients like silicate or iron have been hypothesized and further evidenced by in situ experiments. To explore these limitations, a nine-component ecosystem model has been embedded in the Hamburg model of the oceanic carbon cycle (HAMOCC5). This model includes phosphate, silicate, dissolved iron, two phytoplankton size fractions (nanophytoplankton and diatoms), two zooplankton size fractions (microzooplankton and mesozooplankton), one detritus and semilabile dissolved organic matter. The model is able to reproduce the main characteristics of two of the three main HNLC areas, i.e., the Southern Ocean and the equatorial Pacific. In the subarctic Pacific, silicate and phosphate surface concentrations are largely underestimated because of deficiencies in ocean dynamics. The low chlorophyll concentrations in HNLC areas are explained by the traditional hypothesis of a simultaneous iron-grazing limitation: Diatoms are limited by iron whereas nanophytoplankton is controlled by very efficient grazing by microzooplankton. Phytoplankton assimilates 18 × 109 mol Fe yr-1 of which 73% is supplied by regeneration within the euphotic zone. The model predicts that the ocean carries with it about 75% of the phytoplankton demand for new iron, assuming a 1% solubility for atmospheric iron. Finally, it is shown that a higher supply of iron to surface water leads to a higher export production but paradoxically to a lower primary productivity.

  10. Magnetic model in multiferroic NdFe 3(BO 3)4 investigated by inelastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Hayashida, S.; Soda, M.; Itoh, S.; Yokoo, T.; Ohgushi, K.; Kawana, D.; Rønnow, H. M.; Masuda, T.

    2015-08-01

    We performed inelastic neutron scattering measurements on single crystals of NdFe3(BO113 )4 to explore the magnetic excitations, to establish the underlying Hamiltonian, and to reveal the detailed nature of hybridization between the 4 f and 3 d magnetism. The observed spectra exhibiting a couple of key features, i.e., anticrossing of Nd and Fe excitations and anisotropy gap at the antiferromagnetic zone center, are explained by the magnetic model including spin interaction in the framework of weakly coupled Fe3 + chains, interaction between the Fe3 + and Nd3 + moments, and single-ion anisotropy derived from the Nd3 + crystal field. The combination of the measurements and calculations reveals that the hybridization between 4 f and 3 d magnetism propagates the local magnetic anisotropy of the Nd3 + moment to the Fe3 + network, leading to the determination of the bulk structure of both electric polarization and magnetic moment in the multiferroics of the spin-dependent metal-ligand hybridization type.

  11. 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.

  12. 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.

  13. A multi-scale model of dislocation plasticity in α-Fe: Incorporating temperature, strain rate and non-Schmid effects

    DOE PAGESBeta

    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 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

  14. Student Accountability Model: Procedures Manual. Vocational Education, Part C.

    ERIC Educational Resources Information Center

    Morris, William; Gold, Ben K.

    The Student Accountability Model (SAM) was developed by a consortium of 12 members, to provide a system of procedures for identifying and describing California community college occupational students and for obtaining information about them after they leave college. The two components of the model are the Student Accounting Component…

  15. Interactive Group Modeling: Part 2. An Interactive Monitor.

    ERIC Educational Resources Information Center

    Vian, Kathleen Spangler; And Others

    This is the second of four reports of the Interactive Group Modeling project--an undertaking designed to extend group communication through computers to support the more task-focused communication required by those building computer models. The report focuses on the HUB system--a system that facilitates communication in four modes: computer…

  16. 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.

  17. 16 CFR Appendix A to Part 698 - Model Prescreen Opt-Out Notices

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 16 Commercial Practices 1 2011-01-01 2011-01-01 false Model Prescreen Opt-Out Notices A Appendix A to Part 698 Commercial Practices FEDERAL TRADE COMMISSION THE FAIR CREDIT REPORTING ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. A Appendix A to Part 698—Model Prescreen Opt-Out Notices In order...

  18. 12 CFR Appendix A to Part 704 - Capital Prioritization and Model Forms

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 7 2012-01-01 2012-01-01 false Capital Prioritization and Model Forms A... UNIONS CORPORATE CREDIT UNIONS Pt. 704, App. A Appendix A to Part 704—Capital Prioritization and Model...) Ensure the credit union uses the appropriate initial and periodic Model Form disclosures in Part II...

  19. 16 CFR Appendix A to Part 698 - Model Prescreen Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 16 Commercial Practices 1 2012-01-01 2012-01-01 false Model Prescreen Opt-Out Notices A Appendix A to Part 698 Commercial Practices FEDERAL TRADE COMMISSION THE FAIR CREDIT REPORTING ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. A Appendix A to Part 698—Model Prescreen Opt-Out Notices In order...

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

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 7 2014-01-01 2014-01-01 false Capital Prioritization and Model Forms A... UNIONS CORPORATE CREDIT UNIONS Pt. 704, App. A Appendix A to Part 704—Capital Prioritization and Model...) Ensure the credit union uses the appropriate initial and periodic Model Form disclosures in Part II...

  1. 12 CFR Appendix A to Part 704 - Capital Prioritization and Model Forms

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 7 2013-01-01 2013-01-01 false Capital Prioritization and Model Forms A... UNIONS CORPORATE CREDIT UNIONS Pt. 704, App. A Appendix A to Part 704—Capital Prioritization and Model...) Ensure the credit union uses the appropriate initial and periodic Model Form disclosures in Part II...

  2. 16 CFR Appendix A to Part 698 - Model Prescreen Opt-Out Notices

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 16 Commercial Practices 1 2013-01-01 2013-01-01 false Model Prescreen Opt-Out Notices A Appendix A to Part 698 Commercial Practices FEDERAL TRADE COMMISSION THE FAIR CREDIT REPORTING ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. A Appendix A to Part 698—Model Prescreen Opt-Out Notices In order...

  3. 16 CFR Appendix A to Part 698 - Model Prescreen Opt-Out Notices

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 16 Commercial Practices 1 2014-01-01 2014-01-01 false Model Prescreen Opt-Out Notices A Appendix A to Part 698 Commercial Practices FEDERAL TRADE COMMISSION THE FAIR CREDIT REPORTING ACT MODEL FORMS AND DISCLOSURES Pt. 698, App. A Appendix A to Part 698—Model Prescreen Opt-Out Notices In order...

  4. 17 CFR Appendix A to Part 160 - Model Privacy Form

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the...

  5. 17 CFR Appendix A to Part 160 - Model Privacy Form

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... form must be printed on white or light color paper (such as cream) with black or other contrasting ink... color. (e) Languages. The model form may be translated into languages other than English. C....

  6. 17 CFR Appendix A to Part 160 - Model Privacy Form

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... form must be printed on white or light color paper (such as cream) with black or other contrasting ink... color. (e) Languages. The model form may be translated into languages other than English. C....

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

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ...) with black or other contrasting ink color. Spot color may be used to achieve visual interest, so long... languages other than English. C. Information Required in the Model Privacy Form The information in the...

  8. Mathematical Modelling in Physics and Engineering-- Part l.

    ERIC Educational Resources Information Center

    Oke, K. H.; Jones, A. L.

    1982-01-01

    Describes the heating of a baby's milk bottle (an exercise in modelling) and the interaction between lecturer and students as they formulate the problem, produce a tentative solution and interpret the solution. (Author/JN)

  9. Agent-based modeling and simulation Part 3 : desktop ABMS.

    SciTech Connect

    Macal, C. M.; North, M. J.; Decision and Information Sciences

    2007-01-01

    Agent-based modeling and simulation (ABMS) is a new approach to modeling systems comprised of autonomous, interacting agents. ABMS promises to have far-reaching effects on the way that businesses use computers to support decision-making and researchers use electronic laboratories to support their research. Some have gone so far as to contend that ABMS 'is a third way of doing science,' in addition to traditional deductive and inductive reasoning (Axelrod 1997b). Computational advances have made possible a growing number of agent-based models across a variety of application domains. Applications range from modeling agent behavior in the stock market, supply chains, and consumer markets, to predicting the spread of epidemics, the threat of bio-warfare, and the factors responsible for the fall of ancient civilizations. This tutorial describes the theoretical and practical foundations of ABMS, identifies toolkits and methods for developing agent models, and illustrates the development of a simple agent-based model of shopper behavior using spreadsheets.

  10. Magnetic cluster expansion model for random and ordered magnetic face-centered cubic Fe-Ni-Cr alloys

    NASA Astrophysics Data System (ADS)

    Lavrentiev, M. Yu.; Wróbel, J. S.; Nguyen-Manh, D.; Dudarev, S. L.; Ganchenkova, M. G.

    2016-07-01

    A Magnetic Cluster Expansion model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed, using DFT data spanning binary and ternary alloy configurations. Using this Magnetic Cluster Expansion model Hamiltonian, we perform Monte Carlo simulations and explore magnetic structures of alloys over the entire range of compositions, considering both random and ordered alloy structures. In random alloys, the removal of magnetic collinearity constraint reduces the total magnetic moment but does not affect the predicted range of compositions where the alloys adopt low-temperature ferromagnetic configurations. During alloying of ordered fcc Fe-Ni compounds with Cr, chromium atoms tend to replace nickel rather than iron atoms. Replacement of Ni by Cr in ordered alloys with high iron content increases the Curie temperature of the alloys. This can be explained by strong antiferromagnetic Fe-Cr coupling, similar to that found in bcc Fe-Cr solutions, where the Curie temperature increase, predicted by simulations as a function of Cr concentration, is confirmed by experimental observations. In random alloys, both magnetization and the Curie temperature decrease abruptly with increasing chromium content, in agreement with experiment.

  11. 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

  12. Hydrocarbon Effect on a Fe-zeolite Urea-SCR Catalyst: An Experimental and Modeling Study

    SciTech Connect

    Devarakonda, Maruthi N.; Tonkyn, Russell G.; Herling, Darrell R.

    2010-04-14

    Synergies between various catalytic converters such as SCR and DPF are vital to the success of an integrated aftertreatment system for simultaneous NOx and particulate matter control in diesel engines. Several issues such as hydrocarbon poisoning, thermal aging and other coupled aftertreatment dynamics need to be addressed to develop an effective emission control system. This paper reports an experimental and modeling study to understand the effect of hydrocarbons on a Fe-zeolite urea-SCR bench reactor. Several bench-reactor tests to understand the inhibition of NOx oxidation, to characterize hydrocarbon storage and to investigate the impact of hydrocarbons on SCR reactions were conducted. Toluene was chosen as a representative hydrocarbon in diesel exhaust and various tests using toluene reveal its inhibition of NO oxidation at low temperatures and its oxidation to CO and CO2 at high temperatures. Surface isotherm tests were conducted to characterize the adsorption-desorption equilibrium of toluene through Langmuir isotherms. Using the rate parameters, a toluene storage model was developed and validated in simulation. With toluene in the stream, controlled SCR tests were run on the reactor and performance metrics such as NOx conversion and NH3 slip were compared to a set of previously run tests with no toluene in the stream. Tests indicate a significant effect of toluene on NOx and NH3 conversion efficiencies even at temperatures greater than 300oC. A kinetic model to address the toluene inhibition during NO oxidation reaction was developed and is reported in the paper. This work is significant especially in an integrated DPF-SCR aftertreatment scenario where the SCR catalyst on the filter substrate is exposed to un-burnt diesel hydrocarbons during active regeneration of the particulate filter.

  13. 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.

  14. 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.

  15. 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.

  16. Interplay between magnetism and energetics in Fe-Cr alloys from a predictive noncollinear magnetic tight-binding model

    NASA Astrophysics Data System (ADS)

    Soulairol, R.; Barreteau, C.; Fu, Chu-Chun

    2016-07-01

    Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a tight-binding model for Fe-Cr, where magnetism is treated beyond the usual collinear approximation. A major advantage of this model consists in a rather simple fitting procedure. In particular, no specific property of the binary system is explicitly required in the fitting database. The present model is proved to be accurate and highly transferable for electronic, magnetic, and energetic properties of a large variety of structural and chemical environments: surfaces, interfaces, embedded clusters, and the whole compositional range of the binary alloy. The occurrence of noncollinear magnetic configurations caused by magnetic frustrations is successfully predicted. The present tight-binding approach can apply to other binary magnetic transition-metal alloys. It is expected to be particularly promising if the size difference between the alloying elements is rather small and the electronic properties prevail.

  17. 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.

  18. 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.

  19. Coarse Grained Approach to First Principles Modeling of Radiation Cascade in Large Fe Supercells

    NASA Astrophysics Data System (ADS)

    Odbadrakh, Kh; Nicholson, D. M.; Rusanu, A.; Samolyuk, G. D.; Stoller, R. E.; Zhang, X.-G.; Stocks, G. M.

    2012-12-01

    Classical Molecular Dynamics (MD) simulations characterizing dislocations and radiation damage typically treat 105-107 atoms. First principles techniques employed to understand systems at an atomistic level are not practical for such large systems consisting of millions of atoms. We present an efficient coarse grained (CG) approach to calculate local electronic and magnetic properties of large MD-generated structures from the first principles. Local atomic magnetic moments in crystalline Fe are perturbed by the presence of radiation generated vacancies and interstitials. The effects are most pronounced near the defect cores and decay slowly as the strain field of the defects decrease with distance. We develop the CG 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. The calculations result in local moments near the defect centers with first-principles accuracy, while capturing coarse-grained details of local moments at greater length scales. This CG approach makes these large scale structures amenable to first principles study.

  20. Pairing Strengths for a Two Orbital Model of the Fe-pnictides

    SciTech Connect

    Qi, Xiao-Liang; Raghu, S.; Liu, Chao-Xing; Scalapino, D.J.; Zhang, Shou-Cheng; /Stanford U., Phys. Dept.

    2010-03-25

    Using an RPA approximation, we have calculated the strengths of the singlet and triplet pairing interactions which arise from the exchange of spin and orbital fluctuations for a 2-orbital model of the Fe-pnictide superconductors. When the system is doped with F, the electron pockets become dominant and we find that the strongest pairing occurs in the singlet d-wave pairing and the triplet p-wave pairing channels, which compete closely. The pairing structure in the singlet d-wave channel corresponds to a superposition of near neighbor intra-orbital singlets with a minus sign phase difference between the d{sub xz} and d{sub yz} pairs. The leading pairing configuration in the triplet channel also involves a nearest neighbor intra-orbital pairing. We find that the strengths of both the singlet and triplet pairing grow, with the singlet pairing growing faster, as the onsite Coulomb interaction approaches the value where the S = 1 particle-hole susceptibility diverges.

  1. Phase Field Modeling of Cyclic Austenite-Ferrite Transformations in Fe-C-Mn Alloys

    NASA Astrophysics Data System (ADS)

    Chen, Hao; Zhu, Benqiang; Militzer, Matthias

    2016-08-01

    Three different approaches for considering the effect of Mn on the austenite-ferrite interface migration in an Fe-0.1C-0.5Mn alloy have been coupled with a phase field model (PFM). In the first approach (PFM-I), only long-range C diffusion is considered while Mn is assumed to be immobile during the phase transformations. Both long-range C and Mn diffusions are considered in the second approach (PFM-II). In the third approach (PFM-III), long-range C diffusion is considered in combination with the Gibbs energy dissipation due to Mn diffusion inside the interface instead of solving for long-range diffusion of Mn. The three PFM approaches are first benchmarked with isothermal austenite-to-ferrite transformation at 1058.15 K (785 °C) before considering cyclic phase transformations. It is found that PFM-II can predict the stagnant stage and growth retardation experimentally observed during cycling transformations, whereas PFM-III can only replicate the stagnant stage but not the growth retardation and PFM-I predicts neither the stagnant stage nor the growth retardation. The results of this study suggest a significant role of Mn redistribution near the interface on reducing transformation rates, which should, therefore, be considered in future simulations of austenite-ferrite transformations in steels, particularly at temperatures in the intercritical range and above.

  2. 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.

  3. Kinetic modeling of 52Fe/52mMn-citrate at the blood-brain barrier by positron emission tomography.

    PubMed

    Calonder, C; Würtenberger, P I; Maguire, R P; Pellikka, R; Leenders, K L

    1999-11-01

    The kinetics of iron at the blood-brain barrier of the monkey were studied in vivo using positron emission tomography (PET) and the tracer 52Fe/52mMn-citrate. 52mMn is the beta(+)-emitting daughter nuclide of 52Fe and therefore contributes to the observed signal and background in the PET images and may influence the quantification of physiological relevant iron parameters. The kinetics of pure (52m)Mn-citrate at the blood-brain barrier of the monkey were studied experimentally, and the analysis of the data with a reasonable compartment model led to equal efflux and influx parameters for Mn (1.35 +/- 0.3 x 10(-2) min(-1)). By using complexes between Mn and diethylenetriaminepentaacetic acid, the validity of the proposed model could be confirmed. To describe the observed kinetics of 52Fe/(52m)Mn-citrate, the manganese model was coupled to an iron model, which finally allowed the quantification of two iron-specific parameters: an input rate into global brain tissue of 7.15 +/- 2.6 x 10(-4) min(-1) and a time delay of roughly 24 min to account for the observed activities. The simpler linearization procedure has been proposed and could be applied to all our data sets and is able to replace the complicated nonlinear iron/manganese tracer kinetic model neglecting any influence of manganese on the analysis. PMID:10537064

  4. 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.

  5. Fluorophenyl-substituted Fe-only hydrogenases active site ADT models: different electrocatalytic process for proton reduction in HOAc and HBF4/Et2O.

    PubMed

    Wang, Wen-Guang; Wang, Hong-Yan; Si, Gang; Tung, Chen-Ho; Wu, Li-Zhu

    2009-04-21

    A set of fluorophenyl-substituted adt-bridged Fe2S2 active site models of Fe-only hydrogenase, [(micro-SCH2)2NR]Fe2(CO)6 (, R=C6F4CF3-p; , R=C6H4CF3-p) and [(micro-SCH2)2NR]Fe2(CO)5(PPh3) (, R=C6F4CF3-p; , R=C6H4CF3-p), have been synthesized and well characterized. Spectroscopic and electrochemical studies demonstrate that the aryl-substituted complexes are stable toward a strong acid HBF4/Et2O, and electrocatalytic process for the hydrogen production is mostly dependent on the strength of the available proton source. When CH3COOH is used as the proton source, the electrocatalytic process begins with successively two one-electron reduction processes to produce H2 at Fe(0)Fe(0) (E2pc); whereas in the presence of strong acid, HBF4/Et2O, the process is initiated by protonation of a N-bridged atom followed by reduction of the protonated N-bridged atom around -1.29 V, and then release of H2 at Fe(0)Fe(I) (E1pc). Varying the strength of acid leads to the initial electron-transfer step from the reduction of a protonated N-bridged atom to the active site of [Fe(I)Fe(I)].

  6. 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.

  7. 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)

  8. 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.

  9. Chemoviscosity modeling for thermosetting resin systems, part 3

    NASA Technical Reports Server (NTRS)

    Hou, T. H.; Bai, J. M.

    1988-01-01

    A new analytical model for simulating chemoviscosity resin has been formulated. The model is developed by modifying the well established Williams-Landel-Ferry (WLF) theory in polymer rheology for thermoplastic materials. By introducing a relationship between the glass transition temperature (T sub g (t)) and the degree of cure alpha(t) of the resin system under cure, the WLF theory can be modified to account for the factor of reaction time. Temperature-dependent functions of the modified WLF theory parameters C sub 1 (T) and C sub 2 (T) were determined from the isothermal cure data. Theoretical predictions of the model for the resin under dynamic heating cure cycles were shown to compare favorably with the experimental data. This work represents a progress toward establishing a chemoviscosity model which is capable of not only describing viscosity profiles accurately under various cure cycles, but also correlating viscosity data to the changes of physical properties associated with the structural transformations of the thermosetting resin systems during cure.

  10. A Model for Data Secure Systems (Part 1).

    ERIC Educational Resources Information Center

    Hsiao, D. K.; And Others

    A description is provided of a conceptual model for a data secure system. The discussion first offers a formal working vocabulary and next, using the intuitive idea of a dichotomy between permissible and impermissible accesses, formalizes the idea with an Extended Logical Data Base and with protection specifications and patterns. These…

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. Experimental modeling of diapirs, Parts 1 and 2: Final report

    SciTech Connect

    Jackson, M.P.A.; Cornelius, R.R.; Talbot, C.J.

    1988-01-01

    The manner in which sedimentary overburden accumulates significantly influences the growth of syndepositional salt structures. To determine the general principles of this influence for application to specific instances in nature, we carried out 16 experiments using scaled centrifuged models to simulate the effect of variable sedimentary loading on the geometry, kinematics, and dynamics of syndepositional salt structures. This topic has been almost entirely ignored in both material and mathematical modeling of salt structures. The rheology of four modeling materials was determined. The equivalent shear viscosity of terrigenous clastic overburdens in the Mesozoic section of a Gulf Coast interior basin and in the Pleistocene section of the northern Gulf of Mexico was estimated by dynamic scaling to be 5 x 10/sup 20/ Pa/center dot/s and 3 x 10/sup 20/ Pa/center dot/s, respectively; the equivalent viscosity of Mesozoic Gulf Coast carbonates was estimated to be 2 x 10/sup 21/ Pa/center dot/s. 95 refs., 67 figs., 7 tabs.

  16. Modelling phosphorus (P), sulfur (S) and iron (Fe) interactions for dynamic simulations of anaerobic digestion processes.

    PubMed

    Flores-Alsina, Xavier; Solon, Kimberly; Kazadi Mbamba, Christian; Tait, Stephan; Gernaey, Krist V; Jeppsson, Ulf; Batstone, Damien J

    2016-05-15

    This paper proposes a series of extensions to functionally upgrade the IWA Anaerobic Digestion Model No. 1 (ADM1) to allow for plant-wide phosphorus (P) simulation. The close interplay between the P, sulfur (S) and iron (Fe) cycles requires a substantial (and unavoidable) increase in model complexity due to the involved three-phase physico-chemical and biological transformations. The ADM1 version, implemented in the plant-wide context provided by the Benchmark Simulation Model No. 2 (BSM2), is used as the basic platform (A0). Three different model extensions (A1, A2, A3) are implemented, simulated and evaluated. The first extension (A1) considers P transformations by accounting for the kinetic decay of polyphosphates (XPP) and potential uptake of volatile fatty acids (VFA) to produce polyhydroxyalkanoates (XPHA) by phosphorus accumulating organisms (XPAO). Two variant extensions (A2,1/A2,2) describe biological production of sulfides (SIS) by means of sulfate reducing bacteria (XSRB) utilising hydrogen only (autolithotrophically) or hydrogen plus organic acids (heterorganotrophically) as electron sources, respectively. These two approaches also consider a potential hydrogen sulfide ( [Formula: see text] inhibition effect and stripping to the gas phase ( [Formula: see text] ). The third extension (A3) accounts for chemical iron (III) ( [Formula: see text] ) reduction to iron (II) ( [Formula: see text] ) using hydrogen ( [Formula: see text] ) and sulfides (SIS) as electron donors. A set of pre/post interfaces between the Activated Sludge Model No. 2d (ASM2d) and ADM1 are furthermore proposed in order to allow for plant-wide (model-based) analysis and study of the interactions between the water and sludge lines. Simulation (A1 - A3) results show that the ratio between soluble/particulate P compounds strongly depends on the pH and cationic load, which determines the capacity to form (or not) precipitation products. Implementations A1 and A2,1/A2,2 lead to a reduction in

  17. Modelling phosphorus (P), sulfur (S) and iron (Fe) interactions for dynamic simulations of anaerobic digestion processes.

    PubMed

    Flores-Alsina, Xavier; Solon, Kimberly; Kazadi Mbamba, Christian; Tait, Stephan; Gernaey, Krist V; Jeppsson, Ulf; Batstone, Damien J

    2016-05-15

    This paper proposes a series of extensions to functionally upgrade the IWA Anaerobic Digestion Model No. 1 (ADM1) to allow for plant-wide phosphorus (P) simulation. The close interplay between the P, sulfur (S) and iron (Fe) cycles requires a substantial (and unavoidable) increase in model complexity due to the involved three-phase physico-chemical and biological transformations. The ADM1 version, implemented in the plant-wide context provided by the Benchmark Simulation Model No. 2 (BSM2), is used as the basic platform (A0). Three different model extensions (A1, A2, A3) are implemented, simulated and evaluated. The first extension (A1) considers P transformations by accounting for the kinetic decay of polyphosphates (XPP) and potential uptake of volatile fatty acids (VFA) to produce polyhydroxyalkanoates (XPHA) by phosphorus accumulating organisms (XPAO). Two variant extensions (A2,1/A2,2) describe biological production of sulfides (SIS) by means of sulfate reducing bacteria (XSRB) utilising hydrogen only (autolithotrophically) or hydrogen plus organic acids (heterorganotrophically) as electron sources, respectively. These two approaches also consider a potential hydrogen sulfide ( [Formula: see text] inhibition effect and stripping to the gas phase ( [Formula: see text] ). The third extension (A3) accounts for chemical iron (III) ( [Formula: see text] ) reduction to iron (II) ( [Formula: see text] ) using hydrogen ( [Formula: see text] ) and sulfides (SIS) as electron donors. A set of pre/post interfaces between the Activated Sludge Model No. 2d (ASM2d) and ADM1 are furthermore proposed in order to allow for plant-wide (model-based) analysis and study of the interactions between the water and sludge lines. Simulation (A1 - A3) results show that the ratio between soluble/particulate P compounds strongly depends on the pH and cationic load, which determines the capacity to form (or not) precipitation products. Implementations A1 and A2,1/A2,2 lead to a reduction in

  18. Cancer modelling in the NGS era - Part I: Emerging technology and initial modelling.

    PubMed

    Rovigatti, Ugo

    2015-11-01

    It is today indisputable that great progresses have been made in our molecular understanding of cancer cells, but an effective implementation of such knowledge into dramatic cancer-cures is still belated and yet desperately needed. This review gives a snapshot at where we stand today in this search for cancer understanding and definitive treatments, how far we have progressed and what are the major obstacles we will have to overcome both technologically and for disease modelling. In the first part, promising 3rd/4th Generation Sequencing Technologies will be summarized (particularly IonTorrent and OxfordNanopore technologies). Cancer modelling will be then reviewed from its origin in XIX Century Germany to today's NGS applications for cancer understanding and therapeutic interventions. Developments after Molecular Biology revolution (1953) are discussed as successions of three phases. The first, PH1, labelled "Clonal Outgrowth" (from 1960s to mid 1980s) was characterized by discoveries in cytogenetics (Nowell, Rowley) and viral oncology (Dulbecco, Bishop, Varmus), which demonstrated clonality. Treatments were consequently dominated by a "cytotoxic eradication" strategy with chemotherapeutic agents. In PH2, (from the mid 1980s to our days) the description of cancer as "Gene Networks" led to targeted-gene-therapies (TGTs). TGTs are the focus of Section 3: in view of their apparent failing (Ephemeral Therapies), alternative strategies will be discussed in review part II (particularly cancer immunotherapy, CIT). Additional Pitfalls impinge on the concepts of tumour heterogeneity (inter/intra; ITH). The described pitfalls set the basis for a new phase, PH3, which is called "NGS Era" and will be also discussed with ten emerging cancer models in the Review 2nd part.

  19. Cancer modelling in the NGS era - Part I: Emerging technology and initial modelling.

    PubMed

    Rovigatti, Ugo

    2015-11-01

    It is today indisputable that great progresses have been made in our molecular understanding of cancer cells, but an effective implementation of such knowledge into dramatic cancer-cures is still belated and yet desperately needed. This review gives a snapshot at where we stand today in this search for cancer understanding and definitive treatments, how far we have progressed and what are the major obstacles we will have to overcome both technologically and for disease modelling. In the first part, promising 3rd/4th Generation Sequencing Technologies will be summarized (particularly IonTorrent and OxfordNanopore technologies). Cancer modelling will be then reviewed from its origin in XIX Century Germany to today's NGS applications for cancer understanding and therapeutic interventions. Developments after Molecular Biology revolution (1953) are discussed as successions of three phases. The first, PH1, labelled "Clonal Outgrowth" (from 1960s to mid 1980s) was characterized by discoveries in cytogenetics (Nowell, Rowley) and viral oncology (Dulbecco, Bishop, Varmus), which demonstrated clonality. Treatments were consequently dominated by a "cytotoxic eradication" strategy with chemotherapeutic agents. In PH2, (from the mid 1980s to our days) the description of cancer as "Gene Networks" led to targeted-gene-therapies (TGTs). TGTs are the focus of Section 3: in view of their apparent failing (Ephemeral Therapies), alternative strategies will be discussed in review part II (particularly cancer immunotherapy, CIT). Additional Pitfalls impinge on the concepts of tumour heterogeneity (inter/intra; ITH). The described pitfalls set the basis for a new phase, PH3, which is called "NGS Era" and will be also discussed with ten emerging cancer models in the Review 2nd part. PMID:26427785

  20. 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.

  1. Hydrogeologic role of geologic structures. Part 2: analytical models

    NASA Astrophysics Data System (ADS)

    Levens, Russell L.; Williams, Roy E.; Ralston, Dale R.

    1994-04-01

    This paper is the second of two papers that address the influence of geologic structures on ground water flow at various scales in fractured rocks. The ultimate purpose of this research is to investigate the feasibility of grouting preferentially permeable zones as a strategy to minimize the production of acid mine drainage in underground hard rock mines in which the major permeability is structure and fracture controlled. The aim of grouting is to reduce permeability around mined-out openings, to minimize the rate of inflow of ground water into such openings via the structurally controlled preferentially permeable pathways. A series of hydraulic stress tests were conducted to help characterize the role of geologic structures in controlling the ground water flow system in the vicinity of the Bunker Hill Mine in north Idaho. The results of these tests indicate that most of the ground water that flows from the underground drillholes used for hydraulic stress testing is derived from a few discrete, structurally produced fracture zones that are more or less connected through smaller-scale fractures. Four types of analytical models are considered as a means of analyzing the results of multiple drillhole hydraulic stress tests, as follows: cross-hole equivalent porous media; double-porosity equivalent porous media; a solution to flow in and around a single vertical fracture; leaky equivalent porous media, partial penetration. The estimation of hydraulic coefficients in complex fractured rock environments involves the combined application of a number of deterministic analytical models. The models to be used are selected dependent on the location of the drawdown observations relative to the water-producing zone and the length of the test. The result of the tests can be related to the permeability hierarchy discussed in our first paper.

  2. 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.

  3. 12 CFR Appendix C to Part 41 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 1 2012-01-01 2012-01-01 false Model Forms for Opt-Out Notices C Appendix C to... Pt. 41, App. C Appendix C to Part 41—Model Forms for Opt-Out Notices a. Although use of the model... comply with § 41.23(a)(2) of this part. C-1 Model Form for Initial Opt-out Notice...

  4. 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)...

  5. 12 CFR Appendix C to Part 41 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 1 2010-01-01 2010-01-01 false Model Forms for Opt-Out Notices C Appendix C to... Pt. 41, App. C Appendix C to Part 41—Model Forms for Opt-Out Notices a. Although use of the model... comply with § 41.23(a)(2) of this part. C-1 Model Form for Initial Opt-out Notice...

  6. 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

  7. 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.

  8. Control of household refrigerators. Part 1: Modeling temperature control performance

    SciTech Connect

    Graviss, K.J.; Collins, R.L.

    1999-07-01

    Commercial household refrigerators use simple, cost-effective, temperature controllers to obtain acceptable control. A manually adjusted airflow damper regulates the freezer compartment temperature while a thermostat controls operation of the compressor and evaporator fan to regulate refrigerator compartment temperature. Dual compartment temperature control can be achieved with automatic airflow dampers that function independently of the compressor and evaporator fan thermostat, resulting in improved temperature control quality and energy consumption. Under dual control, freezer temperature is controlled by the thermostat while the damper controls refrigerator temperature by regulating airflow circulation. A simulation model is presented that analyzes a household refrigerator configured with a conventional thermostat and both manual and automatic dampers. The model provides a new paradigm for investigating refrigerator systems and temperature control performance relative to the extensive verification testing that is typically done by manufacturers. The effects of each type of control and damper configuration are compared with respect to energy usage, control quality, and ambient temperature shift criteria. The results indicate that the appropriate control configuration can have significant effects and can improve plant performance.

  9. 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.

  10. 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.

  11. 12 CFR Appendix C to Part 334 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 4 2010-01-01 2010-01-01 false Model Forms for Opt-Out Notices C Appendix C to Part 334 Banks and Banking FEDERAL DEPOSIT INSURANCE CORPORATION REGULATIONS AND STATEMENTS OF GENERAL POLICY FAIR CREDIT REPORTING Pt. 334, App. C Appendix C to Part 334—Model Forms for Opt-Out Notices...

  12. 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...

  13. 40 CFR Appendix W to Part 51 - Guideline on Air Quality Models

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... quality models in response to regulatory requirements and the expanded requirements for models to cover....0Bibliography 12.0References Appendix A to Appendix W of 40 CFR Part 51—Summaries of Preferred Air Quality... assessing source impact and in evaluating control strategies. i. Appendix W to 40 CFR Part 51...

  14. Theoretical analysis of triple concentric-tube heat exchangers. Part 1: Mathematical modelling

    SciTech Connect

    Uenal, A.

    1998-10-01

    A theoretical study consisting of two parts is conducted on triple concentric tube heat exchangers. This paper presents the first part of the study and deals with mathematical modeling. The model includes the derivation and possible solutions of the governing differential equations for both counter-flow and parallel-flow arrangements. In the second part of the study, which is under its way for publication, the results of several case studies will be presented.

  15. The behavior of Fe3+/∑Fe during partial melting of spinel lherzolite

    NASA Astrophysics Data System (ADS)

    Gaetani, Glenn A.

    2016-07-01

    This study presents an internally consistent model for the behavior of Fe3+/∑Fe during partial melting of spinel lherzolite. The Fe3+/∑Fe ratio for olivine is calculated on the basis of point defect thermodynamics, and the oxidation states of iron in the other solid phases are calculated using Fe3+/Fe2+ distribution between olivine and orthopyroxene, clinopyroxene, or spinel. Conservation of mass is used to relate the Fe3+/Fe2+ ratio of partial melt to the concentrations of Fe3+ and Fe2+ in the initial and residual solids as a function of pressure, temperature, and oxygen fugacity. Results from isobaric batch melting calculations demonstrate that the Fe3+/∑Fe ratio of the partial melt decreases with increasing melt fraction. Conversely, the Fe3+/∑Fe ratio of the partial melt increases with increasing melt fraction during decompression batch melting. The relative oxygen fugacity of the upper mantle depends on both the oxidation state of iron and mantle potential temperature. Results from incremental decompression melting calculations in which 1% melt is produced for each 100 MPa of decompression and then removed from the residual solid indicate that relative oxygen fugacity calculated from the oxidation state of iron in basaltic glass does not represent a unique value for the oceanic upper mantle but, rather, reflects conditions in the lower portion of the melting regime. A 100 °C change in mantle potential temperature produces a change in relative oxygen fugacity of ∼0.8 log units, similar to the global range inferred from mid-ocean ridge basalt glasses. It is necessary, therefore, to compare relative oxygen fugacity calculated from basaltic glass with proxies for potential temperature before drawing conclusions on heterogeneity of the oxidation state of iron in the oceanic upper mantle. Results from model calculations also suggest that the sub-arc mantle is intrinsically more oxidizing than the oceanic mantle because it is cooler. The global correlation

  16. Modeling of Temperature Dependence of Magnetization in TbFe Films — An Atomistic Spin Simulation Study

    NASA Astrophysics Data System (ADS)

    Jiao, Xiankai; Zhang, Zongzhi; Liu, Yaowen

    2016-04-01

    In this paper, we performed spin simulations at atomistic level to study the temperature dependent properties of perpendicularly magnetized TbFe thin films. The crystallographically amorphous feature of TbFe ferrimagnetic alloys is modeled by using a lattice system with disordered site occupation of rare earth (RE) and transition metal (TM) spins. The simulated Curie temperature (TC) is consistent well with the mean-field approximation theory. With the increase of Tb concentration, the TC decreases almost linearly, whereas the magnetization compensation temperature (TM) increases gradually until the TC value is reached. The inter-sublattice exchange coupling strength JTM-RE between the RE and TM atoms can significantly affect TM, but has less impact on TC. With the increase of Tb concentration, the TbFe sample of high JTM-RE exhibits a much faster increase in TM than the sample with low JTM-RE. Moreover, we have tested the simulation code to model the laser pulse induced ultrafast nonequilibrium spin dynamics. As an example, the femto-second pulse laser induced demagnetization and recovery process is clearly reproduced. These features are in a good agreement with the experiments, indicating that the simulation model can capture the basic physics in describing the high temperature dependent magnetic property as well as the ultrafast spin dynamics.

  17. Anthropometric dependence of the response of a thorax FE model under high speed loading: validation and real world accident replication.

    PubMed

    Roth, Sébastien; Torres, Fabien; Feuerstein, Philippe; Thoral-Pierre, Karine

    2013-05-01

    Finite element analysis is frequently used in several fields such as automotive simulations or biomechanics. It helps researchers and engineers to understand the mechanical behaviour of complex structures. The development of computer science brought the possibility to develop realistic computational models which can behave like physical ones, avoiding the difficulties and costs of experimental tests. In the framework of biomechanics, lots of FE models have been developed in the last few decades, enabling the investigation of the behaviour of the human body submitted to heavy damage such as in road traffic accidents or in ballistic impact. In both cases, the thorax/abdomen/pelvis system is frequently injured. The understanding of the behaviour of this complex system is of extreme importance. In order to explore the dynamic response of this system to impact loading, a finite element model of the human thorax/abdomen/pelvis system has, therefore, been developed including the main organs: heart, lungs, kidneys, liver, spleen, the skeleton (with vertebrae, intervertebral discs, ribs), stomach, intestines, muscles, and skin. The FE model is based on a 3D reconstruction, which has been made from medical records of anonymous patients, who have had medical scans with no relation to the present study. Several scans have been analyzed, and specific attention has been paid to the anthropometry of the reconstructed model, which can be considered as a 50th percentile male model. The biometric parameters and laws have been implemented in the dynamic FE code (Radioss, Altair Hyperworks 11©) used for dynamic simulations. Then the 50th percentile model was validated against experimental data available in the literature, in terms of deflection, force, whose curve must be in experimental corridors. However, for other anthropometries (small male or large male models) question about the validation and results of numerical accident replications can be raised.

  18. Anthropometric dependence of the response of a thorax FE model under high speed loading: validation and real world accident replication.

    PubMed

    Roth, Sébastien; Torres, Fabien; Feuerstein, Philippe; Thoral-Pierre, Karine

    2013-05-01

    Finite element analysis is frequently used in several fields such as automotive simulations or biomechanics. It helps researchers and engineers to understand the mechanical behaviour of complex structures. The development of computer science brought the possibility to develop realistic computational models which can behave like physical ones, avoiding the difficulties and costs of experimental tests. In the framework of biomechanics, lots of FE models have been developed in the last few decades, enabling the investigation of the behaviour of the human body submitted to heavy damage such as in road traffic accidents or in ballistic impact. In both cases, the thorax/abdomen/pelvis system is frequently injured. The understanding of the behaviour of this complex system is of extreme importance. In order to explore the dynamic response of this system to impact loading, a finite element model of the human thorax/abdomen/pelvis system has, therefore, been developed including the main organs: heart, lungs, kidneys, liver, spleen, the skeleton (with vertebrae, intervertebral discs, ribs), stomach, intestines, muscles, and skin. The FE model is based on a 3D reconstruction, which has been made from medical records of anonymous patients, who have had medical scans with no relation to the present study. Several scans have been analyzed, and specific attention has been paid to the anthropometry of the reconstructed model, which can be considered as a 50th percentile male model. The biometric parameters and laws have been implemented in the dynamic FE code (Radioss, Altair Hyperworks 11©) used for dynamic simulations. Then the 50th percentile model was validated against experimental data available in the literature, in terms of deflection, force, whose curve must be in experimental corridors. However, for other anthropometries (small male or large male models) question about the validation and results of numerical accident replications can be raised. PMID:23246086

  19. 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.

  20. Characterisation of Cr, Si and P distribution at dislocations and grain-boundaries in neutron irradiated Fe-Cr model alloys of low purity

    NASA Astrophysics Data System (ADS)

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

    2013-03-01

    Segregations at some dislocations and grain boundaries in Fe-5%Cr, Fe-9%Cr and Fe-12%Cr model alloys of low purity after neutron irradiation at 300 °C up to 0.6 dpa have been analyzed with atom probe tomography. All dislocation lines and low- and high-angle grain boundaries (GBs) which have been observed were enriched with Cr, Si and P. The segregations reveal the different dislocation structures associated to different type of analysed GBs. Cr and Si atoms were found to be nonhomogenously distributed around the dislocation cores because of the non isotropic stress field induced by edge dislocation lines. Concerning GBs, precipitate free zones (PFZs) are exhibited around the planar defects which were analysed in Fe-9%Cr and Fe-12%Cr model alloys. These PFZ are size dependant with the nominal level of Cr.

  1. Radiation transport phenomena and modeling - part A: Codes

    SciTech Connect

    Lorence, L.J.

    1997-06-01

    The need to understand how particle radiation (high-energy photons and electrons) from a variety of sources affects materials and electronics has motivated the development of sophisticated computer codes that describe how radiation with energies from 1.0 keV to 100.0 GeV propagates through matter. Predicting radiation transport is the necessary first step in predicting radiation effects. The radiation transport codes that are described here are general-purpose codes capable of analyzing a variety of radiation environments including those produced by nuclear weapons (x-rays, gamma rays, and neutrons), by sources in space (electrons and ions) and by accelerators (x-rays, gamma rays, and electrons). Applications of these codes include the study of radiation effects on electronics, nuclear medicine (imaging and cancer treatment), and industrial processes (food disinfestation, waste sterilization, manufacturing.) The primary focus will be on coupled electron-photon transport codes, with some brief discussion of proton transport. These codes model a radiation cascade in which electrons produce photons and vice versa. This coupling between particles of different types is important for radiation effects. For instance, in an x-ray environment, electrons are produced that drive the response in electronics. In an electron environment, dose due to bremsstrahlung photons can be significant once the source electrons have been stopped.

  2. 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.

  3. Redox control of electric melters with complex feed compositions. Part I: analytical methods and models

    SciTech Connect

    Bickford, D F; Diemer, Jr, R B

    1985-01-01

    The redox state of glass from electric melters with complex feed compositions is determined by balance between gases above the melt, and transition metals and organic compounds in the feed. Part I discusses experimental and computational methods of relating flowrates and other melter operating conditions to the redox state of glass, and composition of the melter offgas. Computerized thermodynamic computational methods are useful in predicting the sequence and products of redox reactions and in assessing individual process variations. Melter redox state can be predicted by combining monitoring of melter operating conditions, redox measurement of fused melter feed samples, and periodic redox measurement of product. Mossbauer spectroscopy, and other methods which measure Fe(II)/Fe(III) in glass, can be used to measure melter redox state. Part II develops preliminary operating limits for the vitrification of High-Level Radioactive Waste. Limits on reducing potential to preclude the accumulation of combustible gases, accumulation of sulfides and selenides, and degradation of melter components are the most critical. Problems associated with excessively oxidizing conditions, such as glass foaming and potential ruthenium volatility, are controlled when sufficient formic acid is added to adjust melter feed rheology.

  4. 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... Appendix B to Part 222—Model Notices of Furnishing Negative Information a. Although use of the model... institution properly uses the model notices in this appendix (as applicable). b. A financial institution...

  5. 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... Appendix B to Part 222—Model Notices of Furnishing Negative Information a. Although use of the model... use Model Notice B-1 if the institution provides the notice prior to furnishing negative...

  6. 12 CFR Appendix C to Part 229 - Model Availability Policy Disclosures, Clauses, and Notices; Model Substitute Check Policy...

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... notices to facilitate compliance with the disclosure and notice requirements of Regulation CC (12 CFR part... OF FUNDS AND COLLECTION OF CHECKS (REGULATION CC) Pt. 229, App. C Appendix C to Part 229—Model... models C-22 through C-25) to make disclosures required by Regulation CC are deemed to be in...

  7. Modeling chemistry in and above snow at Summit, Greenland - Part 1: Model description and results

    NASA Astrophysics Data System (ADS)

    Thomas, J. L.; Stutz, J.; Lefer, B.; Huey, L. G.; Toyota, K.; Dibb, J. E.; von Glasow, R.

    2011-05-01

    Sun-lit snow is increasingly recognized as a chemical reactor that plays an active role in uptake, transformation, and release of atmospheric trace gases. Snow is known to influence boundary layer air on a local scale, and given the large global surface coverage of snow may also be significant on regional and global scales. We present a new detailed one-dimensional snow chemistry module that has been coupled to the 1-D atmospheric boundary layer model MISTRA. The new 1-D snow module, which is dynamically coupled to the overlaying atmospheric model, includes heat transport in the snowpack, molecular diffusion, and wind pumping of gases in the interstitial air. The model includes gas phase chemical reactions both in the interstitial air and the atmosphere. Heterogeneous and multiphase chemistry on atmospheric aerosol is considered explicitly. The chemical interaction of interstitial air with snow grains is simulated assuming chemistry in a liquid-like layer (LLL) on the grain surface. The coupled model, referred to as MISTRA-SNOW, was used to investigate snow as the source of nitrogen oxides (NOx) and gas phase reactive bromine in the atmospheric boundary layer in the remote snow covered Arctic (over the Greenland ice sheet) as well as to investigate the link between halogen cycling and ozone depletion that has been observed in interstitial air. The model is validated using data taken 10 June-13 June, 2008 as part of the Greenland Summit Halogen-HOx experiment (GSHOX). The model predicts that reactions involving bromide and nitrate impurities in the surface snow can sustain atmospheric NO and BrO mixing ratios measured at Summit, Greenland during this period.

  8. Shape memory behavior in Fe3Al-modeling and experiments

    NASA Astrophysics Data System (ADS)

    Ojha, A.; Alkan, S.; Patriarca, L.; Sehitoglu, H.; Chumlyakov, Y.

    2015-08-01

    The Fe3Al alloy with D03 structure exhibits large recoverable strains due to reversible slips. Tension and compression experiments were conducted on single crystals of Fe3Al, and the onset of slip in forward and reverse directions were obtained utilizing high-resolution digital image correlation technique. The back stress provides the driving force for reversal of deformation upon unloading, resulting in a superelastic phenomenon as in shape memory alloys. Using density functional theory simulations, we obtain the energy barriers (GSFE - generalized stacking fault energy) for {1 1 0}<1 1 1> and {1 1 2}<1 1 1> slips in D03 Fe3Al and the elastic moduli tensor, and undertake anisotropic continuum calculations to obtain the back stress and the frictional stress responsible for reversible slip. We compare the theoretically obtained slip stress magnitudes (friction and back stress) with the experimental measurements disclosing excellent agreement.

  9. Characterization of the Fe Site in Iron-Sulfur-Cluster-Free Hydrogenase (Hmd) and of a Model Compound via Nuclear Resonance Vibrational Spectroscopy (NRVS)

    PubMed Central

    Guo, Yisong; Wang, Hongxin; Xiao, Yuming; vogt, Sonja; Shima, Seigo; Volkers, Phillip I.; Pelmentschikov, Vladimir; Alp, Ercan E.; Sturhahn, Wolfgang; Yada, Yoshitaka

    2009-01-01

    We have used 57Fe nuclear resonance vibrational spectroscopy (NRVS) to study the iron site in the iron-sulfur-cluster-free hydrogenase Hmd from the methanogenic archaeon Methanothermobacter marburgensis. The spectra have been interpreted by comparison with a cis-(CO)2-ligated Fe model compound, Fe(S2C2H4)(CO)2(PMe3)2, as well as by normal mode simulations of plausible active site structures. For this model complex, normal mode analyses both from an optimized Urey-Bradley force field and from complementary density functional theory (DFT) calculations produced consistent results. Previous IR spectroscopic studies found strong CO stretching modes at 1944 and 2011 cm−1, interpreted as evidence for cis-Fe(CO)2 ligation. The NRVS data provide further insight into the dynamics of the Fe site, revealing Fe-CO stretch and Fe-CO bend modes at 494, 562, 590, and 648 cm−1, consistent with the proposed cis-Fe(CO)2 ligation. The NRVS also reveals a band assigned to Fe-S stretching motion at ~311 cm−1, and another reproducible feature at ~380 cm−1. The 57Fe partial vibrational densities of states (PVDOS) for Hmd can be reasonably well simulated by a normal mode analysis based on a Urey-Bradley force field for a 5-coordinate cis-(CO)2-ligated Fe site with additional cysteine, water, and pyridone cofactor ligands. A final interpretation of the Hmd NRVS data, including DFT analysis, awaits a 3-dimensional structure for the active site. PMID:18407624

  10. 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.

  11. 12 CFR Appendix C to Part 222 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 3 2011-01-01 2011-01-01 false Model Forms for Opt-Out Notices C Appendix C to... SYSTEM FAIR CREDIT REPORTING (REGULATION V) Pt. 222, App. C Appendix C to Part 222—Model Forms for Opt... of opt-outs by joint consumers to comply with § 222.23(a)(2) of this part. C-1Model Form for...

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

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 6 2011-01-01 2011-01-01 false Model Forms for Opt-Out Notices C Appendix C to... FAIR CREDIT REPORTING Pt. 717, App. C Appendix C to Part 717—Model Forms for Opt-Out Notices a... the treatment of opt-outs by joint consumers to comply with § 717.23(a)(2) of this part. C-1Model...

  13. 12 CFR Appendix C to Part 571 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 6 2013-01-01 2012-01-01 true Model Forms for Opt-Out Notices C Appendix C to... REPORTING Pt. 571, App. C Appendix C to Part 571—Model Forms for Opt-Out Notices a. Although use of the... comply with § 571.23(a)(2) of this part. C-1Model Form for Initial Opt-out Notice...

  14. 12 CFR Appendix C to Part 571 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 12 Banks and Banking 5 2011-01-01 2011-01-01 false Model Forms for Opt-Out Notices C Appendix C to... REPORTING Pt. 571, App. C Appendix C to Part 571—Model Forms for Opt-Out Notices a. Although use of the... comply with § 571.23(a)(2) of this part. C-1Model Form for Initial Opt-out Notice...

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

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 7 2013-01-01 2013-01-01 false Model Forms for Opt-Out Notices C Appendix C to... FAIR CREDIT REPORTING Pt. 717, App. C Appendix C to Part 717—Model Forms for Opt-Out Notices a... the treatment of opt-outs by joint consumers to comply with § 717.23(a)(2) of this part. C-1Model...

  16. 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.

  17. Regression Model for Light Weight and Crashworthiness Enhancement Design of Automotive Parts in Frontal CAR Crash

    NASA Astrophysics Data System (ADS)

    Bae, Gihyun; Huh, Hoon; Park, Sungho

    This paper deals with a regression model for light weight and crashworthiness enhancement design of automotive parts in frontal car crash. The ULSAB-AVC model is employed for the crash analysis and effective parts are selected based on the amount of energy absorption during the crash behavior. Finite element analyses are carried out for designated design cases in order to investigate the crashworthiness and weight according to the material and thickness of main energy absorption parts. Based on simulations results, a regression analysis is performed to construct a regression model utilized for light weight and crashworthiness enhancement design of automotive parts. An example for weight reduction of main energy absorption parts demonstrates the validity of a regression model constructed.

  18. 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

  19. Transmission Line Modeling Applied to Hot Corrosion of Fe-40at.pctAl in Molten LiCl-KCl

    NASA Astrophysics Data System (ADS)

    Barraza-Fierro, Jesus Israel; Espinosa-Medina, Marco Antonio; Castaneda, Homero

    2015-12-01

    The effect of Cu and Li additions to the intermetallic alloy Fe-40at.pctAl on the corrosion performance in an LiCl-55wtpctKCl molten eutectic salt was studied by means of electrochemical impedance spectroscopy, transmission line modeling (TLM), and cathodic polarization. The tests were done at 723 K, 773 K, and 823 K (450 °C, 500 °C, and 550 °C), for 60 and 720 minutes. The element additions could improve the corrosion resistance of Fe-40at.pctAl in molten LiCl-KCl, while TLM could characterize and quantify the interfacial processes in hot corrosion. The polarization curves helped to establish the possible cathodic reactions in the experimental conditions.

  20. Hysteretic properties of Nd2Fe14B-based permanent magnets: First principles and micromagnetic modeling

    NASA Astrophysics Data System (ADS)

    Wysocki, Aleksander; Kukusta, Denis; Ke, Liqin; Antropov, Vladimir

    2014-03-01

    We combine ab initio electronic structure calculations with micromagnetic simulations to investigate permanent magnet properties of Nd2Fe14B-based systems. First, magnetic moments, anisotropy constants and exchange interactions of bulk Nd2Fe14B are calculated from first principles. These parameters are then used to construct a micromagnetic model for realistic samples and evaluate hysteresis loop at finite temperatures using Monte Carlo method. Several generic microstructures are considered including randomly oriented grains, hard/soft multilayers, and core/shell geometries. We find optimal grain sizes and hard phase/soft phase volume ratio which maximize maximum energy products of the systems. Further, we discuss the nature of the thermal spin reorientation effect in the bulk material and how it affects the finite temperature hysteretic properties.

  1. The magnetic circular dichroism spectra of the linear trinuclear clusters [Fe 3S 4(SR) 4] 3- in purple aconitase and in a synthetic model

    NASA Astrophysics Data System (ADS)

    Richards, A. J. M.; Thomson, A. J.; Holm, R. H.; Hagen, K. S.

    The low-temperature magnetic circular dichroism (MCD) spectra and MCD magnetization properties of the linear three-iron cluster [Fe(μ 2-S) 2Fe(μ 2-S) 2Fe] + have been compared in a solution of the model compound (Et 4N) 3[Fe 3S 4(SEt) 4] and in the "purple" form of beef heart aconitase. The similarity between the spectra confirms the close equivalence of the structures in the model and the protein. Analysis of the MCD magnetization curves has been carried out in terms of a ground state spin S = 5/2 and E / D values of 0.33 (model) and 0.31 (aconitase) established from the electron paramagnetic resonance (EPR) spectra. This gives estimates of the axial zero-field splitting parameters D = +0.7 ± 0.2 cm -1 and +1.5 ± 0.2 cm -1 for the model and protein, respectively.

  2. 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.

  3. Orientation of orthotropic material properties in a femur FE model: a method based on the principal stresses directions.

    PubMed

    San Antonio, T; Ciaccia, M; Müller-Karger, C; Casanova, E

    2012-09-01

    Most work done on bone simulation has modeled the tissue as inhomogeneous and isotropic even though it is a recognized anisotropic material. Some recent investigations have included orthotropic behavior in bone finite elements (FE) models; however the problem regarding the orientation of these properties along the irregular bone anatomy remains. In this work, a procedure to orientate orthotropic properties in a proximal femur FE model using the directions of the principal stresses produced by a physiological load scheme was developed. Two heterogeneous material models, one isotropic and one orthotropic, were employed to test their influence on the mechanical behavior of the bone model. In the developed orthotropic material, the mechanical properties are aligned with the highest principal stress produced from the successive application of a multi load scenario corresponding to 10%, 30% and 45% of the gait cycle. A solid match between anatomical structures in the proximal femur and the corresponding directions of the main principal stress of the elements of the model suggests that the developed methodology works accurately. The differences found in the stress distributions were small (maximum 7.6%); nevertheless the changes in the strain distributions were important (maximum 27%) and located in areas of clinical relevance. PMID:22100056

  4. Orientation of orthotropic material properties in a femur FE model: a method based on the principal stresses directions.

    PubMed

    San Antonio, T; Ciaccia, M; Müller-Karger, C; Casanova, E

    2012-09-01

    Most work done on bone simulation has modeled the tissue as inhomogeneous and isotropic even though it is a recognized anisotropic material. Some recent investigations have included orthotropic behavior in bone finite elements (FE) models; however the problem regarding the orientation of these properties along the irregular bone anatomy remains. In this work, a procedure to orientate orthotropic properties in a proximal femur FE model using the directions of the principal stresses produced by a physiological load scheme was developed. Two heterogeneous material models, one isotropic and one orthotropic, were employed to test their influence on the mechanical behavior of the bone model. In the developed orthotropic material, the mechanical properties are aligned with the highest principal stress produced from the successive application of a multi load scenario corresponding to 10%, 30% and 45% of the gait cycle. A solid match between anatomical structures in the proximal femur and the corresponding directions of the main principal stress of the elements of the model suggests that the developed methodology works accurately. The differences found in the stress distributions were small (maximum 7.6%); nevertheless the changes in the strain distributions were important (maximum 27%) and located in areas of clinical relevance.

  5. Synthesis of magnetic γ-Fe2O3-based nanomaterial for ultrasonic assisted dyes adsorption: Modeling and optimization.

    PubMed

    Asfaram, Arash; Ghaedi, Mehrorang; Hajati, Shaaker; Goudarzi, Alireza

    2016-09-01

    γ-Fe2O3 nanoparticles were synthesized and loaded on activated carbon. The prepared nanomaterial was characterized by field emission scanning electron microscopy (FE-SEM), energy-dispersive X-ray spectroscopy (EDX), Fourier transforms infrared spectroscopy (FT-IR) and X-ray diffraction (XRD). The γ-Fe2O3 nanoparticle-loaded activated carbon (γ-Fe2O3-NPs-AC) was used as novel adsorbent for the ultrasonic-assisted removal of methylene blue (MB) and malachite green (MG). Response surface methodology and artificial neural network were applied to model and optimize the adsorption of the MB and MG in their individual and binary solutions followed by the investigation on adsorption isotherm and kinetics. The individual effects of parameters such as pH, mass of adsorbent, ultrasonication time as well as MB and MG concentrations in addition to the effects of their possible interactions on the adsorption process were investigated. The numerical optimization revealed that the optimum adsorption (>99.5% for each dye) is obtained at 0.02g, 15mgL(-1), 4min and 7.0 corresponding to the adsorbent mass, each dye concentration, sonication time and pH, respectively. The Freundlich, Langmuir, Temkin and Dubinin-Radushkevich isotherms were studied. The Langmuir was found to be most applicable isotherm which predicted maximum monolayer adsorption capacities of 195.55 and 207.04mgg(-1) for the adsorption of MB and MG, respectively. The pseudo-second order model was found to be applicable for the adsorption kinetics. Blank experiments (without any adsorbent) were run to investigate the possible degradation of the dyes studied in presence of ultrasonication. No dyes degradation was observed.

  6. Synthesis of magnetic γ-Fe2O3-based nanomaterial for ultrasonic assisted dyes adsorption: Modeling and optimization.

    PubMed

    Asfaram, Arash; Ghaedi, Mehrorang; Hajati, Shaaker; Goudarzi, Alireza

    2016-09-01

    γ-Fe2O3 nanoparticles were synthesized and loaded on activated carbon. The prepared nanomaterial was characterized by field emission scanning electron microscopy (FE-SEM), energy-dispersive X-ray spectroscopy (EDX), Fourier transforms infrared spectroscopy (FT-IR) and X-ray diffraction (XRD). The γ-Fe2O3 nanoparticle-loaded activated carbon (γ-Fe2O3-NPs-AC) was used as novel adsorbent for the ultrasonic-assisted removal of methylene blue (MB) and malachite green (MG). Response surface methodology and artificial neural network were applied to model and optimize the adsorption of the MB and MG in their individual and binary solutions followed by the investigation on adsorption isotherm and kinetics. The individual effects of parameters such as pH, mass of adsorbent, ultrasonication time as well as MB and MG concentrations in addition to the effects of their possible interactions on the adsorption process were investigated. The numerical optimization revealed that the optimum adsorption (>99.5% for each dye) is obtained at 0.02g, 15mgL(-1), 4min and 7.0 corresponding to the adsorbent mass, each dye concentration, sonication time and pH, respectively. The Freundlich, Langmuir, Temkin and Dubinin-Radushkevich isotherms were studied. The Langmuir was found to be most applicable isotherm which predicted maximum monolayer adsorption capacities of 195.55 and 207.04mgg(-1) for the adsorption of MB and MG, respectively. The pseudo-second order model was found to be applicable for the adsorption kinetics. Blank experiments (without any adsorbent) were run to investigate the possible degradation of the dyes studied in presence of ultrasonication. No dyes degradation was observed. PMID:27150788

  7. SEM-EBSD based Realistic Modeling and Crystallographic Homogenization FE Analyses of LDH Formability Tests

    NASA Astrophysics Data System (ADS)

    Kuramae, Hiroyuki; Ngoc Tam, Nguyen; Nakamura, Yasunori; Sakamoto, Hidetoshi; Morimoto, Hideo; Nakamachi, Eiji

    2007-05-01

    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. (52)Fe translocation in barley as monitored by a positron-emitting tracer imaging system (PETIS): evidence for the direct translocation of Fe from roots to young leaves via phloem.

    PubMed

    Tsukamoto, Takashi; Nakanishi, Hiromi; Uchida, Hiroshi; Watanabe, Satoshi; Matsuhashi, Shinpei; Mori, Satoshi; Nishizawa, Naoko K

    2009-01-01

    The real-time translocation of iron (Fe) in barley (Hordeum vulgare L. cv. Ehimehadaka no. 1) was visualized using the positron-emitting tracer (52)Fe and a positron-emitting tracer imaging system (PETIS). PETIS allowed us to monitor Fe translocation in barley non-destructively under various conditions. In all cases, (52)Fe first accumulated at the basal part of the shoot, suggesting that this region may play an important role in Fe distribution in graminaceous plants. Fe-deficient barley showed greater translocation of (52)Fe from roots to shoots than did Fe-sufficient barley, demonstrating that Fe deficiency causes enhanced (52)Fe uptake and translocation to shoots. In the dark, translocation of (52)Fe to the youngest leaf was equivalent to or higher than that under the light condition, while the translocation of (52)Fe to the older leaves was decreased, in both Fe-deficient and Fe-sufficient barley. This suggests the possibility that the mechanism and/or pathway of Fe translocation to the youngest leaf may be different from that to the older leaves. When phloem transport in the leaf was blocked by steam treatment, (52)Fe translocation from the roots to older leaves was not affected, while (52)Fe translocation to the youngest leaf was reduced, indicating that Fe is translocated to the youngest leaf via phloem in addition to xylem. We propose a novel model in which root-absorbed Fe is translocated from the basal part of the shoots and/or roots to the youngest leaf via phloem in graminaceous plants.

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

    PubMed

    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.

  10. 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.

  11. 12 CFR Appendix B to Part 1030 - Model Clauses and Sample Forms

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 8 2013-01-01 2013-01-01 false Model Clauses and Sample Forms B Appendix B to.... 1030, App. B Appendix B to Part 1030—Model Clauses and Sample Forms 1. Modifications. Institutions that modify the model clauses will be deemed in compliance as long as they do not delete required...

  12. 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 C to Part 239 Banks and Banking FEDERAL RESERVE SYSTEM (CONTINUED) BOARD OF GOVERNORS OF THE FEDERAL...—Mutual Holding Company Model Bylaws MODEL BYLAWS FOR MUTUAL HOLDING COMPANIES The term “trustees” may...

  13. 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... REPORTING (REGULATION V) Pt. 1022, App. B Appendix B to Part 1022—Model Notices of Furnishing Negative Information a. Although use of the model notices is not required, a financial institution that is subject...

  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 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... REPORTING (REGULATION V) Pt. 1022, App. B Appendix B to Part 1022—Model Notices of Furnishing Negative Information a. Although use of the model notices is not required, a financial institution that is subject...

  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 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))...

  18. 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... limitation a statement that the entity providing the notice recently purchased the consumer's account. 4... Model Form for Renewal Notice (Single-Affiliate Notice) C-4 Model Form for Renewal Notice (Joint...

  19. 16 CFR Appendix A to Part 698 - Model Prescreen Opt-Out Notices

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... comply with part 642 of this title, the following model notices may be used: (a) English language model notice—(1) Short notice. ER31JA05.028 (2) Long notice. ER31JA05.029 (b) Spanish language model...

  20. 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.

  1. Ordering, incommensuration, and phase transitions in pyrrhotite, Part I: A TEM study of Fe{sub 7}S{sub 8}

    SciTech Connect

    Li, F.; Franzen, H.F.; Kramer, M.J.

    1996-07-01

    Vacancy ordering in synthetic Fe{sub 7}S{sub 8} at elevated temperature was studied using transmission electron microscopy. two known idealized structures of Fe{sub 7}S{sub 8} are monoclinic and trigonal based upon ABCD and ABC stacking of Kagome nets, respectively. The TEM results indicate a tendency for Fe{sub 7}S{sub 8} to transform from monoclinic to trigonal between 200 and 300{degrees}C. A disordering of vacancies occurs above 300{degrees}C and yields a partially filled CdI{sub 2}-type structure. The Curie magnetic transition is associated with this vacancy-ordering transition. On slow cooling, it was found that the vacancies are ordered such as to tend to restore the Kagome nets and lead to ABCD and ABC layering.

  2. Polymersomes Containing Iron Sulfide (FeS) as Primordial Cell Model. For the investigation of energy providing redox reactions

    NASA Astrophysics Data System (ADS)

    Alpermann, Theodor; Rüdel, Kristin; Rüger, Ronny; Steiniger, Frank; Nietzsche, Sandor; Filiz, Volkan; Förster, Stephan; Fahr, Alfred; Weigand, Wolfgang

    2011-04-01

    According to Wächtershäuser's "Iron-Sulfur-World" one major requirement for the development of life on the prebiotic Earth is compartmentalization. Vesicles spontaneously formed from amphiphilic components containing a specific set of molecules including sulfide minerals may have lead to the first autotrophic prebiotic units. The iron sulfide minerals may have been formed by geological conversions in the environment of deep-sea volcanos (black smokers), which can be observed even today. Wächtershäuser postulated the evolution of chemical pathways as fundamentals of the origin of life on earth. In contrast to the classical Miller-Urey experiment, depending on external energy sources, the "Iron-Sulfur-World" is based on the catalytic and energy reproducing redox system FeS + {H_2}S to FeS{}_2 + {H_2} . The energy release out of this redox reaction (∆RG° = -38 kJ/mol, pH 0) could be the cause for the subsequent synthesis of complex organic molecules and the precondition for the development of more complex units similar to cells known today. Here we show the possibility for precipitating iron sulfide inside vesicles composed of amphiphilic block-copolymers as a model system for a first prebiotic unit. Our findings could be an indication for a chemoautotrophic FeS based origin of life.

  3. 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. PMID:20697814

  4. 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.

  5. Spin fluctuations and superconductivity in a 3D tight-binding model for BaFe2As2

    SciTech Connect

    Graser, Siegfried; Kemper, Alexander F; Maier, Thomas A; Cheng, Hai-Ping; Hirschfeld, Peter; Scalapino, Douglas

    2010-01-01

    Despite the wealth of experimental data on the Fe-pnictide compounds of the KFe2As2 type, K=Ba, Ca, or Sr, the main theoretical work based on multiorbital tight-binding models has been restricted so far to the study of the related 1111 compounds. This can be ascribed to the more three-dimensional electronic structure found by ab initio calculations for the 122 materials, making this system less amenable to model development. In addition, the more complicated Brillouin zone BZ of the body-centered tetragonal symmetry does not allow a straightforward unfolding of the electronic band structure into an effective 1Fe/unit cell BZ. Here we present an effective five-orbital tight-binding fit of the full density functional theory band structure for BaFe2As2 including the kz dispersions. We compare the five-orbital spin fluctuation model to one previously studied for LaOFeAs and calculate the random-phase approximation enhanced susceptibility. Using the fluctuation ex- change approximation to determine the leading pairing instability, we then examine the differences between a strictly two-dimensional model calculation over a single kz cut of the BZ and a completely three-dimensional approach. We find pairing states quite similar to the 1111 materials, with generic quasi-isotropic pairing on the hole sheets and nodal states on the electron sheets at kz=0, which however are gapped as the system is hole doped. On the other hand, a substantial kz dependence of the order parameter remains, with most of the pairing strength deriving from processes near kz=?. These states exhibit a tendency for an enhanced anisotropy on the hole sheets and a reduced anisotropy on the electron sheets near the top of the BZ.

  6. 12 CFR Appendix G to Part 226 - Open-End Model Forms and Clauses

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... RESERVE SYSTEM TRUTH IN LENDING (REGULATION Z) Pt. 226, App. G Appendix G to Part 226—Open-End Model Forms... cancel the insurance. [Your coverage will be affected by the following: The elimination of a type...

  7. 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

    2015-01-01

    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.

  8. 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...

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

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 3 2010-01-01 2010-01-01 false Model Forms for Opt-Out Notices C Appendix C 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. C Appendix C to Part 222—Model Forms for Opt-Out Notices a. Although use of the...

  10. 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.

  11. Development of a 0.1 kW power accumulation pilot plant based on an Fe/Cr redox flow battery part 1. considerations on flow-distribution design

    NASA Astrophysics Data System (ADS)

    Codina, G.; Perez, J. R.; Lopez-Atalya, M.; Vazquez, J. L.; Aldaz, A.

    1994-03-01

    The design of a flow-distribution system for a 0.1 kW Fe/Cr redox flow battery has been based on the application of shunt current calculation model to a 20-cell bipolar system. A model to simulate the intra-stack flow distribution has also been proposed. Both shunt-current and flow-distribution analysis have yielded a prototype with a 93% current efficiency with an homogeneous intra stack flow distribution.

  12. 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.

  13. 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.

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

    DOE PAGESBeta

    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.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

  15. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-10-01

    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 α‧ 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. 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.

  17. Using Pseudo Variables in Probabilistic Survivability Model for Powder-Compacted Parts

    NASA Astrophysics Data System (ADS)

    Ahi, Payman; Jenab, Kouroush; Ghasempoor, Ahmad

    2013-02-01

    Compaction is a critical stage in the powder metallurgy process that greatly influences the mechanical properties of the finished part. To improve these properties, higher compaction pressures are employed. This makes unloading and ejection of a green compact more critical for the powder-compacted parts with relatively complicated shapes. In this paper, a survivability model concerning failure during unloading and ejection stages is developed. Considering green compact characteristics, a relationship between experimentally determined green strength, mechanical loads during ejection, and survivability of a powder-compacted part is presented. A case study is used to demonstrate the application of the model.

  18. 12 CFR Appendix C to Part 1022 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 8 2013-01-01 2013-01-01 false Model Forms for Opt-Out Notices C Appendix C to...) Pt. 1022, App. C Appendix C to Part 1022—Model Forms for Opt-Out Notices a. Although use of the model forms is not required, use of the model forms in this appendix (as applicable) complies with...

  19. 12 CFR Appendix C to Part 334 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 5 2012-01-01 2012-01-01 false Model Forms for Opt-Out Notices C Appendix C to... POLICY FAIR CREDIT REPORTING Pt. 334, App. C Appendix C to Part 334—Model Forms for Opt-Out Notices a. Although use of the model forms is not required, use of the model forms in this Appendix (as...

  20. 12 CFR Appendix C to Part 717 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 7 2012-01-01 2012-01-01 false Model Forms for Opt-Out Notices C Appendix C to... FAIR CREDIT REPORTING Pt. 717, App. C Appendix C to Part 717—Model Forms for Opt-Out Notices a. Although use of the model forms is not required, use of the model forms in this appendix (as...

  1. 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...

  2. 12 CFR Appendix C to Part 571 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 6 2012-01-01 2012-01-01 false Model Forms for Opt-Out Notices C Appendix C to... REPORTING Pt. 571, App. C Appendix C to Part 571—Model Forms for Opt-Out Notices a. Although use of the model forms is not required, use of the model forms in this Appendix (as applicable) complies with...

  3. 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...

  4. 12 CFR Appendix C to Part 41 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 1 2013-01-01 2013-01-01 false Model Forms for Opt-Out Notices C Appendix C to... Pt. 41, App. C Appendix C to Part 41—Model Forms for Opt-Out Notices a. Although use of the model forms is not required, use of the model forms in this appendix (as applicable) complies with...

  5. 12 CFR Appendix H to Part 226 - Closed-End Model Forms and Clauses

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 3 2010-01-01 2010-01-01 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 Model Forms and Clauses H-1—Credit Sale Model Form (§ 226.18) H-2—Loan Model Form (§ 226.18)...

  6. Magnetic correlations beyond the Heisenberg model in an Fe monolayer on Rh(0 0 1)

    NASA Astrophysics Data System (ADS)

    Deák, A.; Palotás, K.; Szunyogh, L.; Szabó, I. A.

    2015-04-01

    Motivated by a recent experimental observation of a complex magnetic structure (Takada et al 2013 J. Magn. Magn. Mater. 329 95) we present a theoretical study of the magnetic structure of an Fe monolayer deposited on Rh(0 0 1). We use a classical spin Hamiltonian with parameters obtained from ab initio calculations and go beyond the usual anisotropic Heisenberg model by including isotropic biquadratic interactions. Zero-temperature Landau-Lifshitz-Gilbert spin dynamics simulations lead to a complex collinear spin configuration that, however, contradicts experimental findings. We thus conclude that higher order multi-spin interactions are likely needed to account for the magnetic ordering of the system.

  7. A chemical kinetic model for NO sub x removal in an aqueous scrubber system using the additive Fe(II)ter dot EDTA

    SciTech Connect

    Mendelsohn, M.H.; Livengood, C.D.

    1992-01-01

    Addition of the metal chelate, ferrous{center dot} ethylenediaminetetraacetate anion (Fe(II){center dot}EDTA{sup 2{minus}}), has been shown to increase the amount of gaseous nitrogen oxides absorbed from a gas stream containing sulfur dioxide, where an aqueous scrubbing process is used to treat the gas. Recently, we published data on improved systems for NO{sub x} removal that incorporate an antioxidant and/or reducing agent (A/R) in the process along with the Fe(H){center dot}EDTA. The purpose of the A/R is to maintain the highest possible concentration of iron in the +2 form. The major mechanism for NO removal is believed to be the equilibrium reaction of Fe(II){center dot}EDTA with dissolved NO to form a Fe(II){center dot}EDTA{center dot}NO complex. It has been shown that both sulfite and bisulfite anions can react with Fe(II){center dot}EDTA{center dot}NO to regenerate Fe(II){center dot}EDTA and other products. In a complex system, other oxidation and reduction mechanisms are also possible. We have chosen, therefore, to approach this problem empirically by fitting our experimental data to a model containing at most three kinetic terms, chosen from among the following: a baseline removal rate, which is equivalent to the rate of reaction of Fe(II){center dot}EDTA with nitric oxide; a regeneration rate, which is equivalent to decomposition of the Fe(II){center dot}EDTA{center dot}NO complex to Fe(II){center dot}EDTA; an oxidation rate, which is a combined rate for all possible oxidation reactions involving Fe(II){center dot}EDTA; and a reduction rate, which is a combined rate for all possible reduction reactions involving ferric-EDTA in the system.

  8. A chemical kinetic model for NO{sub x} removal in an aqueous scrubber system using the additive Fe[II]{center_dot}EDTA

    SciTech Connect

    Mendelsohn, M.H.; Livengood, C.D.

    1992-09-01

    Addition of the metal chelate, ferrous{center_dot} ethylenediaminetetraacetate anion (Fe[II]{center_dot}EDTA{sup 2{minus}}), has been shown to increase the amount of gaseous nitrogen oxides absorbed from a gas stream containing sulfur dioxide, where an aqueous scrubbing process is used to treat the gas. Recently, we published data on improved systems for NO{sub x} removal that incorporate an antioxidant and/or reducing agent (A/R) in the process along with the Fe[H]{center_dot}EDTA. The purpose of the A/R is to maintain the highest possible concentration of iron in the +2 form. The major mechanism for NO removal is believed to be the equilibrium reaction of Fe[II]{center_dot}EDTA with dissolved NO to form a Fe[II]{center_dot}EDTA{center_dot}NO complex. It has been shown that both sulfite and bisulfite anions can react with Fe[II]{center_dot}EDTA{center_dot}NO to regenerate Fe[II]{center_dot}EDTA and other products. In a complex system, other oxidation and reduction mechanisms are also possible. We have chosen, therefore, to approach this problem empirically by fitting our experimental data to a model containing at most three kinetic terms, chosen from among the following: a baseline removal rate, which is equivalent to the rate of reaction of Fe[II]{center_dot}EDTA with nitric oxide; a regeneration rate, which is equivalent to decomposition of the Fe[II]{center_dot}EDTA{center_dot}NO complex to Fe[II]{center_dot}EDTA; an oxidation rate, which is a combined rate for all possible oxidation reactions involving Fe[II]{center_dot}EDTA; and a reduction rate, which is a combined rate for all possible reduction reactions involving ferric-EDTA in the system.

  9. Synthesis of Au-Fe3O4 heterostructured nanoparticles for in vivo computed tomography and magnetic resonance dual model imaging

    NASA Astrophysics Data System (ADS)

    Zhu, Jing; Lu, Yinjie; Li, Yonggang; Jiang, Jiang; Cheng, Liang; Liu, Zhuang; Guo, Liang; Pan, Yue; Gu, Hongwei

    2013-12-01

    Water-soluble Au-Fe3O4 heterostructured nanoparticles with high biocompatibility were synthesized and applied as a dual modality contrast agent. These nanoparticles present strong CT/MRI contrast enhancement in a rabbit model. Low concentrations of Au-Fe3O4 were found to obtain a similar effect to high concentrations of a commercial iodine agent in the CT image.Water-soluble Au-Fe3O4 heterostructured nanoparticles with high biocompatibility were synthesized and applied as a dual modality contrast agent. These nanoparticles present strong CT/MRI contrast enhancement in a rabbit model. Low concentrations of Au-Fe3O4 were found to obtain a similar effect to high concentrations of a commercial iodine agent in the CT image. Electronic supplementary information (ESI) available: Details of general experimental procedures, XRD patterns, UV-vis absorption spectra, phase contrast imaging, and CT imaging. See DOI: 10.1039/c3nr04730j

  10. 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.

  11. Numerical modeling of γ precipitate growth during Fe-Ni martensite decomposition at low temperatures (≤400 °C)

    NASA Astrophysics Data System (ADS)

    Zhang, J.; Williams, D. B.; Goldstein, J. I.

    1994-08-01

    A numerical model was developed to simulate Ni composition profiles developed around γ (FeNi) precipitates growing during martensite (α2) decomposition in Fe-Ni at low temperatures (300 °C to 400 °C). The model is based on the theory of partial interface reaction control of the precipitate growth process. Experimental Ni composition profiles were measured across γ -α2 interfaces using high spatial resolution analytical electron microscopy. The simulated Ni composition profiles show good agreement with the experimentally measured profiles, indicating that partial interface reaction control of the γ growth is a reasonable assumption. The diffusion coefficients and the interface mobilities were estimated from the simulations. The activation energy for diffusion in the α2 matrix obtained from the computer model is 0.7 eV with an error range from 0.58 to 0.98 eV. This value is similar to the activation energy for diffusion obtained from the calculated γ -α2 interface mobility (0.62 eV with an error range from 0.57 to 0.67 eV). This result is consistent with the observed high dislocation density in the α2 matrix. Both these values of the activation energy are well below that for lattice diffusion (223C;3 eV). Therefore, it is concluded that the prevailing diffusion mechanisms at these temperatures are short circuit (defect) diffusion in the α2 matrix and rapid diffusion across the γ -α2 interface.

  12. Numerical modeling of [gamma] precipitate growth during Fe-Ni martensite decomposition at low temperatures ([<=]400 C)

    SciTech Connect

    Zhang, J.; Williams, D.B. . Dept. of Materials Science and Engineering); Goldstein, J.I. . Dept. of Mechanical Engineering)

    1994-08-01

    A numerical model was developed to simulate Ni composition profiles developed around [gamma] (FeNi) precipitates growing during martensite ([alpha][sub 2]) decomposition in Fe-Ni at low temperatures (300 C to 400 C). The model is based on the theory of partial interface reaction control of the precipitate growth process. Experimental Ni composition profiles were measured across [gamma]-[alpha][sub 2] interfaces using high spatial resolution analytical electron microscopy. The simulated Ni composition profiles show good agreement with the experimentally measured profiles, indicating that partial interface reaction control of the [gamma] growth is a reasonable assumption. The diffusion coefficients and the interface mobilities were estimated from the simulations. The activation energy for diffusion in the [alpha][sub 2] matrix obtained from the computer model is 0.7 eV with an error range from 0.58 to 0.98 eV. This value is similar to the activation energy for diffusion obtained from the calculated [gamma]-[alpha][sub 2] interface mobility. This result is consistent with the observed high dislocation density in the [alpha][sub 2] matrix. Both these values of the activation energy are well below that for lattice diffusion ([approximately]3 eV). Therefore, it is concluded that the prevailing diffusion mechanisms at these temperatures are short circuit (defect) diffusion in the [alpha][sub 2] matrix and rapid diffusion across the [gamma]-[alpha][sub 2] interface.

  13. 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. PMID:25649743

  14. 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.

  15. Seismic response analysis and test of CHASNUPP steam generator lower part model

    SciTech Connect

    Liang, H.; Jinkang, X.; Jingxian, Z.; Yinbiao, H.; Peizhu, W.

    1996-12-01

    The seismic response analysis and test of CHASNUPP steam generator lower part model has been performed. The lower part model consists of a tube sheet, 441 U-shaped rods (modeled on U-shaped tubes), 9 tie rods, a tube bundle wrapper, a lower shell and some position bolts between the lower shell and the wrapper. The analytical and experimental data show that the steam generator lower part model is stiffer than the previous pure tube bundle model. The movement of the lower part model appears in a systematic mode in earthquake condition. The fundamental natural frequency of this model is higher than that of the tube bundle model and lower than that of the lower shell. The global frequency components are absolutely dominant. The local frequency components are insignificant. The experimental data are in good agreement with FEM results. The effectiveness of the mathematical model is verified. The effects of the contained water in the lower shell and the added water of the rod are both considered. The research work is practical in reactor engineering.

  16. 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.

  17. Mental Models of Attachment as a Part of Kindergarten Student Teachers' Practical Knowledge about Caregiving

    ERIC Educational Resources Information Center

    Horppu, Ritva; Ikonen-Varila, Merja

    2004-01-01

    The present study investigated beginning kindergarten student teachers' mental models of attachment as a part of their practical knowledge about caregiving. Mental models of attachment (i.e. how students construct their own attachment-related childhood experiences and relationships from their current perspective) were assessed with an Adult…

  18. 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... limitation a statement that the entity providing the notice recently purchased the consumer's account. 4... personal information to market to me. C-2—Model Form for Initial Opt-out Notice (Joint Notice)— / • The...

  19. 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... limitation a statement that the entity providing the notice recently purchased the consumer's account. 4... personal information to market to me. C-2—Model Form for Initial Opt-out Notice (Joint Notice)— / • The...

  20. 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...

  1. Efficacy of Different Concrete Models for Teaching the Part-Whole Construct for Fractions

    ERIC Educational Resources Information Center

    Cramer, Kathleen; Wyberg, Terry

    2009-01-01

    The effectiveness of different concrete and pictorial models on students' understanding of the part-whole construct for fractions was investigated. Using interview data from fourth and fifth grade students from three different districts that adopted the "Mathematics Trailblazers" series, authors identified strengths and limitations of models used.…

  2. 12 CFR Appendix B to Part 230 - Model Clauses and Sample Forms

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... SYSTEM TRUTH IN SAVINGS (REGULATION DD) Pt. 230, App. B Appendix B to Part 230—Model Clauses and Sample...-2—Model Clauses for Change in Terms On (date), the cost of (type of fee) will increase to $___....

  3. 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...

  4. 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...

  5. 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...

  6. 31 CFR Appendix B to Part 208 - Model Disclosure for Use After 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 After ETA SM... FEDERAL AGENCY DISBURSEMENTS Pt. 208, App. B Appendix B to Part 208—Model Disclosure for Use After ETA SM... through a basic, low-cost account called an ETA SM. If you receive a Federal benefit, wage, salary,...

  7. Sample selection versus two-part models revisited: the case of female smoking and drinking.

    PubMed

    Madden, David

    2008-03-01

    There is a well-established debate between Heckman sample selection and two-part models in health econometrics, particularly when no obvious exclusion restrictions are available. Most of this debate has focussed on the application of these models to health care expenditure. This paper revisits the debate in the context of female smoking and drinking, and evaluates the two approaches on three grounds: theoretical, practical and statistical. The two-part model is generally favoured but it is stressed that this comparison should be carried out on a case-by-case basis.

  8. 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

  9. Nanostructure evolution under irradiation in FeMnNi alloys: A "grey alloy" object kinetic Monte Carlo model

    NASA Astrophysics Data System (ADS)

    Chiapetto, M.; Malerba, L.; Becquart, C. S.

    2015-07-01

    This work extends the object kinetic Monte Carlo model for neutron irradiation-induced nanostructure evolution in Fe-C binary alloys developed in [1], introducing the effects of substitutional solutes like Mn and Ni. The objective is to develop a model able to describe the nanostructural evolution of both vacancy and self-interstitial atom (SIA) defect cluster populations in Fe(C)MnNi neutron-irradiated model alloys at the operational temperature of light water reactors (∼300 °C), by simulating specific reference irradiation experiments. To do this, the effects of the substitutional solutes of interest are introduced, under simplifying assumptions, using a "grey alloy" scheme. Mn and Ni solute atoms are not explicitly introduced in the model, which therefore cannot describe their redistribution under irradiation, but their effect is introduced by modifying the parameters that govern the mobility of both SIA and vacancy clusters. In particular, the reduction of the mobility of point-defect clusters as a consequence of the presence of solutes proved to be key to explain the experimentally observed disappearance of detectable defect clusters with increasing solute content. Solute concentration is explicitly taken into account in the model as a variable determining the slowing down of self-interstitial clusters; small vacancy clusters, on the other hand, are assumed to be significantly slowed down by the presence of solutes, while for clusters bigger than 10 vacancies their complete immobility is postulated. The model, which is fully based on physical considerations and only uses a few parameters for calibration, is found to be capable of reproducing the experimental trends in terms of density and size distribution of the irradiation-induced defect populations with dose, as compared to the reference experiment, thereby providing insight into the physical mechanisms that influence the nanostructural evolution undergone by this material during irradiation.

  10. Concerto catalysis--harmonising [NiFe]hydrogenase and NiRu model catalysts.

    PubMed

    Ichikawa, Koji; Nonaka, Kyoshiro; Matsumoto, Takahiro; Kure, Bunsho; Yoon, Ki-Seok; Higuchi, Yoshiki; Yagi, Tatsuhiko; Ogo, Seiji

    2010-03-28

    This communication reports the successful merging of the chemical properties of a natural [NiFe]hydrogenase (Desulfovibrio vulgaris Miyazaki F) and our previously reported [NiRu] hydrogenase-mimic. The catalytic activity of both the natural enzyme and the mimic is almost identical, with the exception of working pH ranges, and this allows us to use them simultaneously in the same reaction flask. In such a manner, isotope exchange between D(2) and H(2)O could be conducted over an extended pH range (about 2-10) in one pot under mild conditions at ambient temperature and pressure.

  11. Simulation of upper-ocean biogeochemistry with a flexible-composition phytoplankton model: C, N and Si cycling and Fe limitation in the Southern Ocean

    NASA Astrophysics Data System (ADS)

    Mongin, Mathieu; Nelson, David M.; Pondaven, Philippe; Tréguer, Paul

    2006-03-01

    We previously reported the application of an upper-ocean biogeochemical model in which the elemental composition of the phytoplankton is flexible and responds to changes in light and nutrient availability [Mongin, M., Nelson, D., Pondaven, P., Brzezinski, M., Tréguer, P., 2003. Simulation of upper-ocean biogeochemistry with a flexible-composition phytoplankton model: C, N and Si cycling in the western Sargasso Sea. Deep-Sea Research I 50, 1445-1480]. That model, applied in the western Sargasso Sea, considered the cycles of C, N and Si in the upper 400 m and limitation of phytoplankton growth by N, Si and light. We now report a new version of this model that includes Fe cycling and Fe limitation and its application in the Southern Ocean. The model includes two phytoplankton groups, diatoms and non-siliceous forms. Uptake of NO 3- by phytoplankton is light dependent, but NH 4+, Si(OH) 4 and Fe uptake are not and can therefore continue through the night. The model tracks the resulting C/N and Fe/C ratios of both groups and Si/N ratio of diatoms, and permits uptake of C, N, Fe and Si to proceed independently when those ratios are close to those of nutrient-replete phytoplankton. When they indicate a deficiency cellular C, N, Fe or Si, uptake of the non-limiting elements is controlled by the content of the limiting element in accordance with the cell-quota formulation of [Droop, M., 1974. The nutrient status of algal cell in continuous culture. Journal of the Marine Biological Association of the United Kingdom 54, 825-855]. The model thus identifies the growth-limiting element and quantifies the degree of limitation from the elemental composition of the phytoplankton. We applied this model at the French KERFIX site in the Indian Ocean sector of the Southern Ocean, using meteorological forcing for that site from 1991 to 1995. As in the Sargasso Sea application, the flexible-composition structure provides simulations that are consistent with field data with only minimal

  12. 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.

  13. 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.

  14. Reliability of a new biokinetic model of zirconium in internal dosimetry: part I, parameter uncertainty analysis.

    PubMed

    Li, Wei Bo; Greiter, Matthias; Oeh, Uwe; Hoeschen, Christoph

    2011-12-01

    The reliability of biokinetic models is essential in internal dose assessments and radiation risk analysis for the public, occupational workers, and patients exposed to radionuclides. In this paper, a method for assessing the reliability of biokinetic models by means of uncertainty and sensitivity analysis was developed. The paper is divided into two parts. In the first part of the study published here, the uncertainty sources of the model parameters for zirconium (Zr), developed by the International Commission on Radiological Protection (ICRP), were identified and analyzed. Furthermore, the uncertainty of the biokinetic experimental measurement performed at the Helmholtz Zentrum München-German Research Center for Environmental Health (HMGU) for developing a new biokinetic model of Zr was analyzed according to the Guide to the Expression of Uncertainty in Measurement, published by the International Organization for Standardization. The confidence interval and distribution of model parameters of the ICRP and HMGU Zr biokinetic models were evaluated. As a result of computer biokinetic modelings, the mean, standard uncertainty, and confidence interval of model prediction calculated based on the model parameter uncertainty were presented and compared to the plasma clearance and urinary excretion measured after intravenous administration. It was shown that for the most important compartment, the plasma, the uncertainty evaluated for the HMGU model was much smaller than that for the ICRP model; that phenomenon was observed for other organs and tissues as well. The uncertainty of the integral of the radioactivity of Zr up to 50 y calculated by the HMGU model after ingestion by adult members of the public was shown to be smaller by a factor of two than that of the ICRP model. It was also shown that the distribution type of the model parameter strongly influences the model prediction, and the correlation of the model input parameters affects the model prediction to a

  15. 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...

  16. 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.

  17. 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.

  18. 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

  19. DFT dissection of the reduction step in H2 catalytic production by [FeFe]-hydrogenase-inspired models: can the bridging hydride become more reactive than the terminal isomer?

    PubMed

    Filippi, Giulia; Arrigoni, Federica; Bertini, Luca; De Gioia, Luca; Zampella, Giuseppe

    2015-10-01

    Density functional theory has been used to study diiron dithiolates [HFe2(xdt)(PR3)n(CO)5-nX] (n = 0, 2, 4; R = H, Me, Et; X = CH3S(-), PMe3, NHC = 1,3-dimethylimidazol-2-ylidene; xdt = adt, pdt; adt = azadithiolate; pdt = propanedithiolate). These species are related to the [FeFe]-hydrogenases catalyzing the 2H(+) + 2e(-) ↔ H2 reaction. Our study is focused on the reduction step following protonation of the Fe2(SR)2 core. Fe(H)s detected in solution are terminal (t-H) and bridging (μ-H) hydrides. Although unstable versus μ-Hs, synthetic t-Hs feature milder reduction potentials than μ-Hs. Accordingly, attempts were previously made to hinder the isomerization of t-H to μ-H. Herein, we present another strategy: in place of preventing isomerization, μ-H could be made a stronger oxidant than t-H (E°μ-H > E°t-H). The nature and number of PR3 unusually affect ΔE°t-H-μ-H: 4PEt3 models feature a μ-H with a milder E° than t-H, whereas the 4PMe3 analogues behave oppositely. The correlation ΔE°t-H-μ-H ↔ stereoelectronic features arises from the steric strain induced by bulky Et groups in 4PEt3 derivatives. One-electron reduction alleviates intramolecular repulsions only in μ-H species, which is reflected in the loss of bridging coordination. Conversely, in t-H, the strain is retained because a bridging CO holds together the Fe2 core. That implies that E°μ-H > E°t-H in 4-PEt3 species but not in 4PMe3 analogues. Also determinant to observe E°μ-H > E°t-H is the presence of a Fe apical σ-donor because its replacement with a CO yields E°μ-H < E°t-H even in 4PEt3 species. Variants with neutral NHC and PMe3 in place of CH3S(-) still feature E°μ-H > E°t-H. Replacing pdt with (Hadt)(+) lowers E° but yields E°μ-H < E°t-H, indicating that μ-H activation can occur to the detriment of the overpotential increase. In conclusion, our results indicate that the electron richness of the Fe2 core influences ΔE°t-H-μ-H, provided that (i) the R size of PR3

  20. Effectiveness of a regional model calibrated to different parts of a flow regime in regionalisation

    NASA Astrophysics Data System (ADS)

    Kim, H. S.

    2015-07-01

    The objective of this study was to reduce the parameter uncertainty which has an effect on the identification of the relationship between the catchment characteristics and the catchment response dynamics in ungauged catchments. A water balance model calibrated to represent the rainfall runoff characteristics over long time scales had a potential limitation in the modelling capacity to accurately predict the hydrological effects of non-stationary catchment response dynamics under different climate conditions (distinct wet and dry periods). The accuracy and precision of hydrological modelling predictions was assessed to yield a better understanding for the potential improvement of the model's predictability. In the assessment of model structure suitability to represent the non-stationary catchment response characteristics, there was a flow-dependent bias in the runoff simulations. In particular, over-prediction of the streamflow was dominant for the dry period. The poor model performance during the dry period was associated with the largely different impulse response estimates for the entire period and the dry period. The refined calibration approach was established based on assessment of model deficiencies. The rainfall-runoff models were separately calibrated to different parts of the flow regime, and the calibrated models for the separated time series were used to establish the regional models of relevant parts of the flow regime (i.e. wet and dry periods). The effectiveness of the parameter values for the refined approach in regionalisation was evaluated through investigating the accuracy of predictions of the regional models. The predictability was demonstrated using only the dry period to highlight the improvement in model performance easily veiled by the performance of the model for the whole period. The regional models from the refined calibration approach clearly enhanced the hydrological behaviour by improving the identification of the relationships between

  1. Coupled Model for Carbon Partitioning from Martensite into Austenite During the Quenching Process in Fe-C Steels

    NASA Astrophysics Data System (ADS)

    Liu, Peixing; Zhu, Bin; Wang, Yilin; Zhang, Yisheng

    2016-08-01

    In this paper, a coupled model for carbon partitioning from martensite into austenite during the quenching process in Fe-C steels is constructed where the carbon is permitted to partition while the martensite is continuously forming. A diffusion model of carbon at the `martensite/austenite interface' is created where the interface does not move during the carbon partitioning process, and the driving force for carbon partitioning originates from the chemical potential difference. The results show that the martensitic transformation and carbon partitioning affect each other, and that the cooling rate between the martensite start temperature ( M s) and room temperature has a major effect on the volume fraction of the final retained austenite. The simulation results are shown to be in good agreement with experiments.

  2. A hybrid phenomenological model for ferroelectroelastic ceramics. Part II: Morphotropic PZT ceramics

    NASA Astrophysics Data System (ADS)

    Stark, S.; Neumeister, P.; Balke, H.

    2016-10-01

    In this part II of a two part series, the rate-independent hybrid phenomenological constitutive model introduced in part I is modified to account for the material behavior of morphotropic lead zirconate titanate ceramics (PZT ceramics). The modifications are based on a discussion of the available literature results regarding the micro-structure of these materials. In particular, a monoclinic phase and a highly simplified representation of the hierarchical structure of micro-domains and nano-domains observed experimentally are incorporated into the model. It is shown that experimental data for the commercially available morphotropic PZT material PIC151 (PI Ceramic GmbH, Lederhose, Germany) can be reproduced and predicted based on the modified hybrid model.

  3. Experiments and FE modeling of stress-strain state in ReBCO tape under tensile, torsional and transverse load

    NASA Astrophysics Data System (ADS)

    Ilin, K.; Yagotintsev, K. A.; Zhou, C.; Gao, P.; Kosse, J.; Otten, S. J.; Wessel, W. A. J.; Haugan, T. J.; van der Laan, D. C.; Nijhuis, A.

    2015-05-01

    For high current superconductors in high magnet fields with currents in the order of 50 kA, single ReBCO coated conductors must be assembled in a cable. The geometry of such a cable is mostly such that combined torsion, axial and transverse loading states are anticipated in the tapes and tape joints. The resulting strain distribution, caused by different thermal contraction and electromagnetic forces, will affect the critical current of the tapes. Tape performance when subjected to torsion, tensile and transverse loading is the key to understanding limitations for the composite cable performance. The individual tape material components can be deformed, not only elastically but also plastically under these loads. A set of experimental setups, as well as a convenient and accurate method of stress-strain state modeling based on the finite element method have been developed. Systematic measurements on single ReBCO tapes are carried out combining axial tension and torsion as well as transverse loading. Then the behavior of a single tape subjected to the various applied loads is simulated in the model. This paper presents the results of experimental tests and detailed FE modeling of the 3D stress-strain state in a single ReBCO tape under different loads, taking into account the temperature dependence and the elastic-plastic properties of the tape materials, starting from the initial tape processing conditions during its manufacture up to magnet operating conditions. Furthermore a comparison of the simulations with experiments is presented with special attention for the critical force, the threshold where the tape performance becomes irreversibly degraded. We verified the influence of tape surface profile non-uniformity and copper stabilizer thickness on the critical force. The FE models appear to describe the tape experiments adequately and can thus be used as a solid basis for optimization of various cabling concepts.

  4. A hybrid phenomenological model for ferroelectroelastic ceramics. Part I: Single phased materials

    NASA Astrophysics Data System (ADS)

    Stark, S.; Neumeister, P.; Balke, H.

    2016-10-01

    In this part I of a two part series, a rate-independent hybrid phenomenological constitutive model applicable for single phased polycrystalline ferroelectroelastic ceramics is presented. The term "hybrid" refers to the fact that features from macroscopic phenomenological models and micro-electromechanical phenomenological models are combined. In particular, functional forms for a switching function and the Helmholtz free energy are assumed as in many macroscopic phenomenological models; and the volume fractions of domain variants are used to describe the internal material state, which is a key feature of micro-electromechanical phenomenological models. The approach described in this paper is an attempt to combine the advantages of macroscopic and micro-electromechanical material models. Its potential is demonstrated by comparison with experimental data for barium titanate. Finally, it is shown that the model for single phased materials cannot reproduce the material behavior of morphotropic PZT ceramics based on a realistic choice for the material parameters. This serves as a motivation for part II of the series, which deals with the modeling of morphotropic PZT ceramics taking into account the micro-structural specifics of these materials.

  5. 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

  6. Shell and solid modeling for structural body-in-white part

    NASA Astrophysics Data System (ADS)

    Senin, Azman; Nopiah, Zulkifli Mohd; Jamaludin, Muhammad Jamhuri; Abidin, Mohd Azmir; Zaudin, Muhamad Azuan; Ahmad, Muhammad Afzal; Zakaria, Ahmad

    2013-12-01

    Finite-Element Analysis (FEA) is a numerical method that facilitates designers to produce a part with the high degree of reliability. These advantages allow manufacturing engineer to produce a virtual tool prototype. This approach has eliminated the requirement to manufacture the prototype model from soft tool parts and soft tool press die. This research focuses on the numerical experiments for an advanced high-strength steel part in Body-in-White. The patchwork blank sheet of a structural body in white is modeled with three conditions - shell elements without spot welding nuggets, Shell elements with spot welding nuggets and Solid elements. Shell elements are usually the obvious choice in the blank in sheet metal forming simulation primarily due to the rapid and fairly accurate results generated. Solid elements of the other hand require extremely high computation time. The main objective of this study is to critically compare plastic deformation results obtained from three approaches on a B-Pillar part with 1.75mm thickness. The finite-element models are developed from the CAD data of production tool and blank material. The blank material is meshed with quad elements for optimized computing time and results. The input parameters for the simulation models are obtained from the current setup at Press Machine and Production Tool. The analyses of plastic deformation for all three blank material models are compared to the actual part thickness. Percentage of deviation from the actual part geometry will indicate the best approach in producing finite-element models for Hot forming process.

  7. Reduction of N2 by Fe2+ via Homogeneous and Heterogeneous Reactions Part 2: The Role of Metal Binding in Activating N2 for Reduction; a Requirement for Both Pre-biotic and Biological Mechanisms

    NASA Astrophysics Data System (ADS)

    Wander, Matthew C. F.; Kubicki, James D.; Schoonen, Martin A. A.

    2008-06-01

    Nitrogen reduction by ferrous iron has been suggested as an important mechanism in the formation of ammonia on pre-biotic Earth. This paper examines the effects of adsorption of ferrous iron onto a goethite (α-FeOOH) substrate on the thermodynamic driving force and rate of a ferrous iron-mediated reduction of N2 as compared with the homogeneous aqueous reaction. Utilizing density functional theory and Marcus Theory of proton coupled electron transfer reactions, the following two reactions were studied: {text{Fe}}^{2 + } _{left( {{text{aq}}} right)} + {text{N}}_{2left( {{text{aq}}} right)} + {text{H}}_2 {text{O}}_{left( {{text{aq}}} right)} to {text{N}}_2 {text{H}}^ bullet + {text{FeOH}}^{2 + } _{left( {{text{aq}}} right)} and equiv {text{Fe}}^{2 + } _{left( {{text{ads}}} right)} + {text{N}}_{2left( {{text{aq}}} right)} + 2{text{H}}_2 {text{O}}_{left( {{text{aq}}} right)} to {text{N}}_2 {text{H}}^ bullet + α - {text{FeOOH}}_{left( {text{s}} right)} + 2{text{H}}^ + _{left( {{text{aq}}} right)} Although the rates of both reactions were calculated to be approximately zero at 298 K, the model results suggest that adsorption alters the thermodynamic driving force for the reaction but has no other effect on the direct electron transfer kinetics. Given that simply altering the thermodynamic driving force will not reduce dinitrogen, we can make mechanistic connections between possible prebiotic pathways and biological N2 reduction. The key to reduction in both cases is N2 adsorption to multiple transition metal centers with competitive H2 production.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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)

  14. 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

  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. 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.

  17. Transient modeling of electromechanical relays. Part 2: Plunger type 50 relays

    SciTech Connect

    Glinkowski, M.T.; Esztergalyos, J.

    1996-04-01

    Electromechanical, plunger type 50 relay is modeled in EMTP/ATP using TACS. Mechanical magnetic, and electrical characteristics are represented in the form of simple mathematical models that can provide a useful tool for studying the dynamic responses of the Type 50 devices and incorporating them into a power system transient analysis. This paper is the second part of a summary report by Rensselaer Polytechnic Institute (RPI) of work on relay modeling sponsored by the Bonneville Power Administration (BPA). Part 2 presents the Electro-Magnetic Transient Program/Alternative Transient Program (EMTP/ATP) model for plunger type 50 instantaneous overcurrent relays that compare with actual tests performed on the devices on a Power System Simulator (PSS).

  18. 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.

  19. Study on the foaming of CaO-SiO2-FeO slags: Part II. Dimensional analysis and foaming in iron and steelmaking processes

    NASA Astrophysics Data System (ADS)

    Ito, Kimihisa; Fruehan, R. J.

    1989-08-01

    An empirical equation for the foaming index Σ of a CaO-SiO2-FeO slag was obtained by dimensional analysis. The effect of second-phase particles on slag foaming was well described by calculating the viscosity of the mixture using the modified Einstein equation. The anticipated foaming in basic oxygen furnace (BOF), electric arc furnace (EAF), and bath-smelting processes was estimated using the parameter Σ for various operating conditions and slag compositions. For BOF operations, it is predicted that foaming is most extreme in the middle of the blow, and a stable foam in EAF is achieved with less basic slags with low FeO contents. For bath smelting, foam heights of 5 m are possible, and a higher degree of prereduction prior to smelting will reduce foaming (because of smaller gas evolution) and possibly increase production rates. Running the process at a higher pressure will also reduce foam heights, because the volume of gas generated is less.

  20. Local structure of Mn4+ and Fe3+ spin probes in layered LiAlO2 oxide by modelling of zero-field splitting parameters.

    PubMed

    Stoyanova, Radostina; Barra, Anne-Laure; Yoncheva, Meglena; Kuzmanova, Elitza; Zhecheva, Ekaterina

    2011-09-28

    The zero-field splitting parameters (ZFS) of Mn(4+) and Fe(3+) ions in LiAlO(2) with a layered structure are analyzed experimentally and theoretically by using high-frequency electron paramagnetic resonance spectroscopy, Neuman superposition model (NSM), DFT and multiconfigurational calculations. The interpretation of ZFS is based on the comparison of the experimentally determined values with the calculated ones. This approach allows assessing the performance of different methods for computation of ZFS of Fe(3+) and Mn(4+) in layered oxide matrices. DFT and multiconfigurational calculations are used to analyze the effect of oxygen, aluminium, and lithium neighbours on ZFS of Fe(3+) and Mn(4+). These calculations are based on a cluster comprising Fe(3+) or Mn(4+) ions in a trigonally compressed octahedron with 6 metal ions (Al(3+) or Co(3+)) as first metal neighbours and 6 O(2-) and 2 Li(+) (above and below the layer) as second neighbours. A satisfactory agreement with the experimental data is achieved when the local structure of Mn(4+) and Fe(3+) deviates from the trigonal host-site geometry. The local structure of Fe(3+) comprises an axial distortion, while trigonal environment with reduced extent of distortion appears around Mn(4+). PMID:21811741

  1. 40 CFR Appendix W to Part 51 - Guideline on Air Quality Models

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... and Deposition 7.2.8Complex Winds 7.2.9Calibration of Models 8.0Model Input Data 8.1Source Data 8.1....0Bibliography 12.0References Appendix A to Appendix W of 40 CFR Part 51—Summaries of Preferred Air Quality... Times for Site Specific Wind and Turbulence Measurements. 1.0 Introduction a. The Guideline...

  2. Mathematical modeling of cement paste microstructure by mosaic pattern. Part II. Application

    SciTech Connect

    Tennis, P.D.; Xi, Y.; Jennings, H.M.

    1997-07-01

    A model based on mosaic pattern analysis is shown to have the potential to describe the complex shapes and spatial distribution of phases in the microstructures of multiphase materials. Several characteristics of both micrographs of portland cement pastes and images generated using the few parameters of the model are determined and, for the most part, agreement is good. The advantage is that spatial features of the microstructures can be captured by a few parameters. {copyright} {ital 1997 Materials Research Society.}

  3. 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.

  4. 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.

  5. 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. PMID:27333621

  6. 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. PMID:11267737

  7. 12 CFR Appendix C to Part 1022 - Model Forms for Opt-Out Notices

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... Part 1022 Banks and Banking BUREAU OF CONSUMER FINANCIAL PROTECTION FAIR CREDIT REPORTING (REGULATION V... the notice recently purchased the consumer's account. 4. Substituting other types of affiliates... personal information to market to me. C-2—Model Form for Initial Opt-Out Notice (Joint Notice)— / • The...

  8. 42 CFR Appendix to Part 54a - Model Notice of Individuals Receiving Substance Abuse Services

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 42 Public Health 1 2011-10-01 2011-10-01 false Model Notice of Individuals Receiving Substance Abuse Services Appendix to Part 54a Public Health PUBLIC HEALTH SERVICE, DEPARTMENT OF HEALTH AND HUMAN... ORGANIZATIONS RECEIVING DISCRETIONARY FUNDING UNDER TITLE V OF THE PUBLIC HEALTH SERVICE ACT, 42 U.S.C....

  9. 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…

  10. 42 CFR Appendix to Part 54a - Model Notice of Individuals Receiving Substance Abuse Services

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    .... Substance Abuse and Mental Health Services Administration, including this organization, may discriminate... 42 Public Health 1 2010-10-01 2010-10-01 false Model Notice of Individuals Receiving Substance Abuse Services Appendix to Part 54a Public Health PUBLIC HEALTH SERVICE, DEPARTMENT OF HEALTH AND...

  11. 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

  12. On the Influence of Dispersoids on the Particle Stimulated Nucleation of Recrystallization in an Al-Fe-Si Model Alloy

    SciTech Connect

    Engler, O.

    1997-12-31

    The recrystallization of Al-alloys is controlled by precipitates. Whereas large particles generally promote recrystallization by particle stimulated nucleation, finely dispersed precipitates - either already present in the as-deformed state or precipitating during the recrystallization anneal - are known to strongly retard recrystallization. It was the aim of the present study to elucidate these concurring effects of large particles and small dispersoids on recrystallization in a ternary Al-Fe-Si model alloy. For that purpose, samples were prepared according to different pre-annealing treatments so as to comprise different states of precipitation and supersaturation. The evolution of microstructure and texture during rolling and recrystallization was characterized by metallography and by conventional X-ray texture analysis. EBSD-local texture investigations were employed to yield information on the efficiency of nucleation at the various nucleation sites and, consequently, on the influence of dispersoids on recrystallization.

  13. 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.

  14. NASTRAN structural model for the large 64-meter antenna pedestal. Part 2: Improved model

    NASA Technical Reports Server (NTRS)

    Chian, C. T.

    1983-01-01

    Static analysis and a computer structural model for the large 64-m antenna pedestal are developed using the MSC version of the NASTRAN program. This improved pedestal model includes the launch areas and the actual pressure pattern of the oil under the hydrostatic bearing pad. The results obtained from the new improved model have indicated that the deflections due to pad loads are in good agreement with field measurements. The top surface deflection of the pedestal obtained from the NASTRAN model is used as an input to the oil film computer program to determine the minimum oil film thickness under the pad.

  15. Limitations of symmetry in FE modeling: A comparison of fem and air-coupled resonance imaging

    NASA Astrophysics Data System (ADS)

    Livings, R. A.; Dayal, V.; Barnard, D. J.; Hsu, D. K.

    2012-05-01

    It has long been an accepted practice to use symmetry in Finite Element Modeling. Whenever modeling a large structure, we turn to symmetry in order to significantly reduce the model size and computation time. But is symmetry always the solution to long computation times, and is it always accurate? This study is aimed at modeling a whole ceramic tile and several possible symmetric models under several different loading cases and comparing them to each other and Air-Coupled Ultrasonic scans to determine if the Finite Element Models can accurately predict the vibrational resonance patterns. The reason for the accuracy or inaccuracy will also be examined. The understanding of the limitations of using symmetry to model large structures will be very useful in all future modeling.

  16. [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. PMID:25461840

  17. 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

  18. 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

  19. Meat and ascorbic acid can promote Fe availability from Fe-phytate but not from Fe-tannic acid complexes.

    PubMed

    Engle-Stone, Reina; Yeung, Andrew; Welch, Ross; Glahn, Raymond

    2005-12-28

    This study utilized an in vitro digestion/Caco-2 cell model to determine the levels of ascorbic acid (AA) and "meat factor" needed to promote Fe absorption from Fe complexed with phytic acid (PA) or tannic acid (TA). AA reversed the inhibition of Fe absorption by PA beginning at a molar ratio of 1:20:1 (Fe:PA:AA) but essentially had no effect on the Fe complexed with TA. Fish also reversed the inhibition of Fe uptake by PA but not by TA. TA and fish decreased total Fe solubility. Iron in the presence of PA was highly soluble. AA, but not fish, increased the percentage of soluble Fe as Fe2+ in the presence of both inhibitors. The results indicate that monoferric phytate is a form of Fe that can be available for absorption in the presence of uptake promoters. In contrast, a TA-Fe complex is much less soluble and unavailable in the presence of promoters.

  20. 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…

  1. Constructing a Flexible Model of Integrated Professional Practice: Part 3--The Model in Practice

    ERIC Educational Resources Information Center

    Rhydderch, Gillian; Gameson, John

    2010-01-01

    This is the third in a series of papers exploring the Constructionist Model of Informed Reasoned Action (COMOIRA). The first two papers articulated the theoretical and conceptual issues underpinning the model and explored some important process and practice issues associated with it. Initially, this paper discusses two important concepts that…

  2. Fe-15Ni-13Cr austenitic stainless steels for fission and fusion reactor applications - Part III: Phase stability during heavy ion irradiation

    NASA Astrophysics Data System (ADS)

    Lee, E. H.; Mansur, L. K.

    2000-01-01

    The phase stability in Fe-15Ni-13Cr alloys was investigated as a function of minor alloying additions after 4 MeV Ni ion irradiation at 948 K. The results showed that the stability of precipitate phases was dictated mainly by the defects produced by radiation damage and preferential segregation of Si and Ni at defects. In addition, radiation enhanced diffusion and cascade induced dissolution and mixing allowed kinetically sluggish phases to form rapidly under irradiation. These radiation effects caused an enhancement, retardation, or modification of thermal phases, and formation of new phases. The relative stability of precipitate phases varied sensitively with alloy composition. The roles of each alloying element on phase stability and the impact of radiation on the mechanisms of phase evolution were systematically studied and documented. The knowledge obtained from this work provides guidelines for designing alloys that lead to develop desired precipitate microstructures under irradiation.

  3. Casting process modeling using CAST2D: The part mold interface

    SciTech Connect

    Shapiro, A.B.

    1991-10-01

    Correctly modeling the physics across the part-mold interface is crucial in predicting the quality of a cast part. Most metals undergo a volume change on solidification (e.g., aluminum -6.6%) and shrinkage on cooling. As the cast metal shrinks, it pulls away from the mol wall creating a gap. This gap effects the thermal contact resistance between the part and mold. The thermal contact resistance increase as the gap widens. This directly effects the cooling rate and ultimately the final cast shape, stress state, and quality of the cast part. CAST2D is a coupled thermal-stress finite element computer code for casting process modeling. This code can be used to predict the final shape and stress state of cast parts. CAST2D couples the heat transfer code TOPAZ2D and solid mechanics code NIKE2D. CAST2D is a code in development. This report presents the status of a general purpose thermal-mechanical interface algorithm. 3 refs., 3 figs.

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

    NASA Astrophysics Data System (ADS)

    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.

  5. 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.

  6. 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.

  7. 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

  8. The model SIRANE for atmospheric urban pollutant dispersion; part I, presentation of the model

    NASA Astrophysics Data System (ADS)

    Soulhac, Lionel; Salizzoni, Pietro; Cierco, F.-X.; Perkins, Richard

    2011-12-01

    In order to control and manage urban air quality, public authorities require an integrated approach that incorporates direct measurements and modelling of mean pollutant concentrations. These have to be performed by means of operational modelling tools, that simulate the transport of pollutants within and above the urban canopy over a large number of streets. The operational models must be able to assess rapidly a large variety of situations and with limited computing resources. SIRANE is an operational urban dispersion model based on a simplified description of the urban geometry that adopts parametric relations for the pollutant transfer phenomena within and out of the urban canopy. The streets in a city district are modelled as a network of connected street segments. The flow within each street is driven by the component of the external wind parallel to the street, and the pollutant is assumed to be uniformly mixed within the street. The model contains three main mechanisms for transport in and out of a street: advection along the street axis, diffusion across the interface between the street and the overlying air flow and exchanges with other streets at street intersections. The dispersion of pollutants advected or diffused out of the streets is taken into account using a Gaussian plume model, with the standard deviations σ y and σ z parameterised by the similarity theory. The input data for the final model are the urban geometry, the meteorological parameters, the background concentration of pollutants advected into the model domain by the wind and the emissions within each street in the network.

  9. Evaluation of the chondral modeling theory using fe-simulation and numeric shape optimization

    PubMed Central

    Plochocki, Jeffrey H; Ward, Carol V; Smith, Douglas E

    2009-01-01

    The chondral modeling theory proposes that hydrostatic pressure within articular cartilage regulates joint size, shape, and congruence through regional variations in rates of tissue proliferation.The purpose of this study is to develop a computational model using a nonlinear two-dimensional finite element analysis in conjunction with numeric shape optimization to evaluate the chondral modeling theory. The model employed in this analysis is generated from an MR image of the medial portion of the tibiofemoral joint in a subadult male. Stress-regulated morphological changes are simulated until skeletal maturity and evaluated against the chondral modeling theory. The computed results are found to support the chondral modeling theory. The shape-optimized model exhibits increased joint congruence, broader stress distributions in articular cartilage, and a relative decrease in joint diameter. The results for the computational model correspond well with experimental data and provide valuable insights into the mechanical determinants of joint growth. The model also provides a crucial first step toward developing a comprehensive model that can be employed to test the influence of mechanical variables on joint conformation. PMID:19438771

  10. Analysis of delamination in thick section composite materials using homogenized FE modeling

    NASA Astrophysics Data System (ADS)

    Lee, One-Chul

    Composite materials have various failure modes, which often coexist and interact. Interply delamination is the most frequently observed of these failure modes in laminated composite. Much previous research has been conducted to investigate the delamination phenomenon, often using computational mechanics approaches. The majority of the existing analytical models employ a zero thickness interface element to represent the delaminating interply region. This type of modeling requires explicit modeling of the delamination, which is not suitable for thick section composites. This type of modeling also introduces difficulties in predicting mode mixture. Two structural modeling approaches are proposed herein. The first one involves explicit modeling of the delamination crack, which is suitable for thin section composites. The second incorporates the delamination behavior into a homogenized constitutive model, which is appropriate for thick section composites. Both approaches utilize a nonlinear interface model with finite thickness, which models the resin rich interply zone explicitly. The thickness of the interface is treated as a constitutive parameter. An Elastic damaging model is adopted to characterize the nonlinear behavior of the interface. Several interlaminar fracture toughness tests are simulated for calibration and validation purposes. Pure mode nonlinear properties of the interface are calibrated by trial-and-error matching of P-delta curves from selected experiments. These properties are then used to simulate independent mixed mode tests for validation. Predictions of behavior and mode mixture are reasonably good, and dissipated energy due to damage also exhibits good agreement with experimentally obtained energy release rate values. For thick section composites, the proposed interface model is incorporated into an existing homogenized constitutive model. The interface is treated as one of the layers constituting the repeating sublaminate, which is the basic

  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. Experimental investigation of the predictive capabilities of data driven modeling techniques in hydrology - Part 2: Application

    NASA Astrophysics Data System (ADS)

    Elshorbagy, A.; Corzo, G.; Srinivasulu, S.; Solomatine, D. P.

    2010-10-01

    In this second part of the two-part paper, the data driven modeling (DDM) experiment, presented and explained in the first part, is implemented. Inputs for the five case studies (half-hourly actual evapotranspiration, daily peat soil moisture, daily till soil moisture, and two daily rainfall-runoff datasets) are identified, either based on previous studies or using the mutual information content. Twelve groups (realizations) were randomly generated from each dataset by randomly sampling without replacement from the original dataset. Neural networks (ANNs), genetic programming (GP), evolutionary polynomial regression (EPR), Support vector machines (SVM), M5 model trees (M5), K-nearest neighbors (K-nn), and multiple linear regression (MLR) techniques are implemented and applied to each of the 12 realizations of each case study. The predictive accuracy and uncertainties of the various techniques are assessed using multiple average overall error measures, scatter plots, frequency distribution of model residuals, and the deterioration rate of prediction performance during the testing phase. Gamma test is used as a guide to assist in selecting the appropriate modeling technique. Unlike two nonlinear soil moisture case studies, the results of the experiment conducted in this research study show that ANNs were a sub-optimal choice for the actual evapotranspiration and the two rainfall-runoff case studies. GP is the most successful technique due to its ability to adapt the model complexity to the modeled data. EPR performance could be close to GP with datasets that are more linear than nonlinear. SVM is sensitive to the kernel choice and if appropriately selected, the performance of SVM can improve. M5 performs very well with linear and semi linear data, which cover wide range of hydrological situations. In highly nonlinear case studies, ANNs, K-nn, and GP could be more successful than other modeling techniques. K-nn is also successful in linear situations, and it should

  13. Experimental investigation of the predictive capabilities of data driven modeling techniques in hydrology - Part 2: Application

    NASA Astrophysics Data System (ADS)

    Elshorbagy, A.; Corzo, G.; Srinivasulu, S.; Solomatine, D. P.

    2009-11-01

    In this second part of the two-part paper, the data driven modeling (DDM) experiment, presented and explained in the first part, is implemented. Inputs for the five case studies (half-hourly actual evapotranspiration, daily peat soil moisture, daily till soil moisture, and two daily rainfall-runoff datasets) are identified, either based on previous studies or using the mutual information content. Twelve groups (realizations) were randomly generated from each dataset by randomly sampling without replacement from the original dataset. Neural networks (ANNs), genetic programming (GP), evolutionary polynomial regression (EPR), Support vector machines (SVM), M5 model trees (M5), K nearest neighbors (K-nn), and multiple linear regression (MLR) techniques are implemented and applied to each of the 12 realizations of each case study. The predictive accuracy and uncertainties of the various techniques are assessed using multiple average overall error measures, scatter plots, frequency distribution of model residuals, and the deterioration rate of prediction performance during the testing phase. Gamma test is used as a guide to assist in selecting the appropriate modeling technique. Unlike the two nonlinear soil moisture case studies, the results of the experiment conducted in this research study show that ANNs were a sub-optimal choice for the actual evapotranspiration and the two rainfall-runoff case studies. GP is the most successful technique due to its ability to adapt the model complexity to the modeled data. EPR performance could be close to GP with datasets that are more linear than nonlinear. SVM is sensitive to the kernel choice and if appropriately selected, the performance of SVM can improve. M5 performs very well with linear and semi linear data, which cover wide range of hydrological situations. In highly nonlinear case studies, ANNs, K-nn, and GP could be more successful than other modeling techniques. K-nn is also successful in linear situations, and it

  14. Reliability of a new biokinetic model of zirconium in internal dosimetry: part II, parameter sensitivity analysis.

    PubMed

    Li, Wei Bo; Greiter, Matthias; Oeh, Uwe; Hoeschen, Christoph

    2011-12-01

    The reliability of biokinetic models is essential for the assessment of internal doses and a radiation risk analysis for the public and occupational workers exposed to radionuclides. In the present study, a method for assessing the reliability of biokinetic models by means of uncertainty and sensitivity analysis was developed. In the first part of the paper, the parameter uncertainty was analyzed for two biokinetic models of zirconium (Zr); one was reported by the International Commission on Radiological Protection (ICRP), and one was developed at the Helmholtz Zentrum München-German Research Center for Environmental Health (HMGU). In the second part of the paper, the parameter uncertainties and distributions of the Zr biokinetic models evaluated in Part I are used as the model inputs for identifying the most influential parameters in the models. Furthermore, the most influential model parameter on the integral of the radioactivity of Zr over 50 y in source organs after ingestion was identified. The results of the systemic HMGU Zr model showed that over the first 10 d, the parameters of transfer rates between blood and other soft tissues have the largest influence on the content of Zr in the blood and the daily urinary excretion; however, after day 1,000, the transfer rate from bone to blood becomes dominant. For the retention in bone, the transfer rate from blood to bone surfaces has the most influence out to the endpoint of the simulation; the transfer rate from blood to the upper larger intestine contributes a lot in the later days; i.e., after day 300. The alimentary tract absorption factor (fA) influences mostly the integral of radioactivity of Zr in most source organs after ingestion.

  15. Comprehensive and Macrospin-Based Magnetic Tunnel Junction Spin Torque Oscillator Model- Part II: Verilog-A Model Implementation

    NASA Astrophysics Data System (ADS)

    Chen, Tingsu; Eklund, Anders; Iacocca, Ezio; Rodriguez, Saul; Malm, B. Gunnar; Akerman, Johan; Rusu, Ana

    2015-03-01

    The rapid development of the magnetic tunnel junction (MTJ) spin torque oscillator (STO) technology demands an analytical model to enable building MTJ STO-based circuits and systems so as to evaluate and utilize MTJ STOs in various applications. In Part I of this paper, an analytical model based on the macrospin approximation, has been introduced and verified by comparing it with the measurements of three different MTJ STOs. In Part II, the full Verilog-A implementation of the proposed model is presented. To achieve a reliable model, an approach to reproduce the phase noise generated by the MTJ STO has been proposed and successfully employed. The implemented model yields a time domain signal, which retains the characteristics of operating frequency, linewidth, oscillation amplitude and DC operating point, with respect to the magnetic field and applied DC current. The Verilog-A implementation is verified against the analytical model, providing equivalent device characteristics for the full range of biasing conditions. Furthermore, a system that includes an MTJ STO and CMOS RF circuits is simulated to validate the proposed model for system- and circuit-level designs. The simulation results demonstrate that the proposed model opens the possibility to explore STO technology in a wide range of applications.

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

    PubMed

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

    2015-07-01

    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.

  17. Fe(II) sorption on a synthetic montmorillonite. A combined macroscopic and spectroscopic study.

    PubMed

    Soltermann, Daniela; Fernandes, Maria Marques; Baeyens, Bart; Dähn, Rainer; Miehé-Brendlé, Jocelyne; Wehrli, Bernhard; Bradbury, Michael H

    2013-07-01

    Extended X-ray absorption fine structure (EXAFS) and Mössbauer spectroscopy combined with macroscopic sorption experiments were employed to investigate the sorption mechanism of Fe(II) on an iron-free synthetic montmorillonite (Na-IFM). Batch sorption experiments were performed to measure the Fe(II) uptake on Na-IFM at trace concentrations as a function of pH and as a function of sorbate concentration at pH 6.2 and 6.7 under anoxic conditions (O2 < 0.1 ppm). A two-site protolysis nonelectrostatic surface complexation and cation exchange sorption model was used to quantitatively describe the uptake of Fe(II) on Na-IFM. Two types of clay surface binding sites were required to model the Fe(II) sorption, the so-called strong (≡S(S)OH) and weak (≡S(W)OH) sites. EXAFS data show spectroscopic differences between Fe sorbed at low and medium absorber concentrations that were chosen to be characteristic for sorption on strong and weak sites, respectively. Data analysis indicates that Fe is located in the continuity of the octahedral sheet at trans-symmetric sites. Mössbauer spectroscopy measurements confirmed that iron sorbed on the weak edge sites is predominantly present as Fe(II), whereas a significant part of surface-bound Fe(III) was produced on the strong sites (∼12% vs ∼37% Fe(III) species to total sorbed Fe).

  18. Global climate modeling of Saturn’s atmosphere. Part I: Evaluation of the radiative transfer model

    NASA Astrophysics Data System (ADS)

    Guerlet, S.; Spiga, A.; Sylvestre, M.; Indurain, M.; Fouchet, T.; Leconte, J.; Millour, E.; Wordsworth, R.; Capderou, M.; Bézard, B.; Forget, F.

    2014-08-01

    We have developed and optimized a seasonal, radiative-convective model of Saturn’s upper troposphere and stratosphere. It is used to investigate Saturn’s radiatively-forced thermal structure between 3 and 10-6 bar, and is intended to be included in a Saturn global climate model (GCM), currently under development. The main elements of the radiative transfer model are detailed as well as the sensitivity to spectroscopic parameters, hydrocarbon abundances, aerosol properties, oblateness, and ring shadowing effects. The vertical temperature structure and meridional seasonal contrasts obtained by the model are then compared to Cassini/CIRS observations. Several significant model-observation mismatches reveal that Saturn’s atmosphere departs from radiative equilibrium. For instance, we find that the modeled temperature profile is close to isothermal above the 2-mbar level, while the temperature retrieved from ground-based or Cassini/CIRS data continues to increase with altitude. Also, no local temperature minimum associated to the ring shadowing is observed in the data, while the model predicts stratospheric temperatures 10 K to 20 K cooler than in the absence of rings at winter tropical latitudes. These anomalies are strong evidence that processes other that radiative heating and cooling control Saturn’s stratospheric thermal structure. Finally, the model is used to study the warm stratospheric anomaly triggered after the 2010 Great White Spot. Comparison with recent Cassini/CIRS observations suggests that the rapid cooling phase of this warm “beacon” in May-June 2011 can be explained by radiative processes alone. Observations on a longer timeline are needed to better characterize and understand its long-term evolution.

  19. Thermoelectric Generators for Automotive Waste Heat Recovery Systems Part I: Numerical Modeling and Baseline Model Analysis

    NASA Astrophysics Data System (ADS)

    Kumar, Sumeet; Heister, Stephen D.; Xu, Xianfan; Salvador, James R.; Meisner, Gregory P.

    2013-04-01

    A numerical model has been developed to simulate coupled thermal and electrical energy transfer processes in a thermoelectric generator (TEG) designed for automotive waste heat recovery systems. This model is capable of computing the overall heat transferred, the electrical power output, and the associated pressure drop for given inlet conditions of the exhaust gas and the available TEG volume. Multiple-filled skutterudites and conventional bismuth telluride are considered for thermoelectric modules (TEMs) for conversion of waste heat from exhaust into usable electrical power. Heat transfer between the hot exhaust gas and the hot side of the TEMs is enhanced with the use of a plate-fin heat exchanger integrated within the TEG and using liquid coolant on the cold side. The TEG is discretized along the exhaust flow direction using a finite-volume method. Each control volume is modeled as a thermal resistance network which consists of integrated submodels including a heat exchanger and a thermoelectric device. The pressure drop along the TEG is calculated using standard pressure loss correlations and viscous drag models. The model is validated to preserve global energy balances and is applied to analyze a prototype TEG with data provided by General Motors. Detailed results are provided for local and global heat transfer and electric power generation. In the companion paper, the model is then applied to consider various TEG topologies using skutterudite and bismuth telluride TEMs.

  20. A reduced-complexity model for river delta formation - Part 1: Modeling deltas with channel dynamics

    NASA Astrophysics Data System (ADS)

    Liang, M.; Voller, V. R.; Paola, C.

    2014-07-01

    We develop a reduced-complexity model (RCM) delta formation model, in contrast to reductionist models based on high-resolution computational fluid dynamics. The basic framework of this model (referred in this paper as "DeltaRCM") consists of stochastic parcel-based cellular routing schemes for water and sediment and a set of phenomenological rules for sediment deposition and erosion. The outputs of the model include flow field, water surface topography and bed topography that evolves in time. Results show that DeltaRCM is able to: (1) resolve a wide range of channel dynamics, including elongation, bifurcation, avulsion and migration; (2) in response to the changes in input parameters, produce different types of deltas such as alluvial fan deltas at experimental scale. We also identify three key areas of particular model sensitivity, even at the RCM level: (1) avulsion dynamics is sensitive to dynamic free-surface topography; (2) channel network structure is sensitive to instability at channel mouths which creates bars; and (3) out-of-channel sedimentation is sensitive to water surface slope along channel margins. We also demonstrate a simple stratigraphy tracking component which can display the structure of the deposit in terms of distribution of coarse and fine materials along with the age of the deposit. DeltaRCM is a useful tool for understanding the dynamics of river deltas within a relatively simple cellular representation of water and sediment transport.