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Sample records for element surface complexation

  1. Predictive Surface Complexation Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Sverjensky, Dimitri A. [Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Earth and Planetary Sciences

    2016-11-29

    Surface complexation plays an important role in the equilibria and kinetics of processes controlling the compositions of soilwaters and groundwaters, the fate of contaminants in groundwaters, and the subsurface storage of CO2 and nuclear waste. Over the last several decades, many dozens of individual experimental studies have addressed aspects of surface complexation that have contributed to an increased understanding of its role in natural systems. However, there has been no previous attempt to develop a model of surface complexation that can be used to link all the experimental studies in order to place them on a predictive basis. Overall, my research has successfully integrated the results of the work of many experimentalists published over several decades. For the first time in studies of the geochemistry of the mineral-water interface, a practical predictive capability for modeling has become available. The predictive correlations developed in my research now enable extrapolations of experimental studies to provide estimates of surface chemistry for systems not yet studied experimentally and for natural and anthropogenically perturbed systems.

  2. Measurement of complex surfaces

    International Nuclear Information System (INIS)

    Brown, G.M.

    1993-05-01

    Several of the components used in coil fabrication involve complex surfaces and dimensions that are not well suited to measurements using conventional dimensional measuring equipment. Some relatively simple techniques that are in use in the SSCL Magnet Systems Division (MSD) for incoming inspection will be described, with discussion of their suitability for specific applications. Components that are submitted for MSD Quality Assurance (QA) dimensional inspection may be divided into two distinct categories; the first category involves components for which there is an approved drawing and for which all nominal dimensions are known; the second category involves parts for which 'reverse engineering' is required, the part is available but there are no available drawings or dimensions. This second category typically occurs during development of coil end parts and coil turn filler parts where it is necessary to manually shape the part and then measure it to develop the information required to prepare a drawing for the part

  3. Machining of Complex Sculptured Surfaces

    CERN Document Server

    2012-01-01

    The machining of complex sculptured surfaces is a global technological topic in modern manufacturing with relevance in both industrialized and emerging in countries particularly within the moulds and dies sector whose applications include highly technological industries such as the automotive and aircraft industry. Machining of Complex Sculptured Surfaces considers new approaches to the manufacture of moulds and dies within these industries. The traditional technology employed in the manufacture of moulds and dies combined conventional milling and electro-discharge machining (EDM) but this has been replaced with  high-speed milling (HSM) which has been applied in roughing, semi-finishing and finishing of moulds and dies with great success. Machining of Complex Sculptured Surfaces provides recent information on machining of complex sculptured surfaces including modern CAM systems and process planning for three and five axis machining as well as explanations of the advantages of HSM over traditional methods ra...

  4. CHARACTERISTIC OF THE COMPLEX MARKETING COMMUNICATIONS ELEMENTS

    Directory of Open Access Journals (Sweden)

    Natalia Kovalenko

    2017-07-01

    Full Text Available Purpose: The purpose and objectives of the article are detailed characterization of marketing communication’s elements and characteristics of synthetic and communications. Methods: The stages of the campaign and main advantages and disadvantages of advertising have been disclosed and analyzed in the article. The marketing communication and some elements of marketing communications, the issues of formation and development of the theory of marketing communications have been studied. Results: This article describes the elements of marketing communications factors and basic tools of marketing communications: advertising, personal selling, complex sales promotion, publicity and public relation, direct marketing. Discussion: Companies must also transmit information to customers and carefully carry out selection of such information. For this order is a complex system of marketing communications. Often marketing communications identified with the products promotion which leads to a false understanding of the nature and, consequently, to the irrational use potential of marketing communications in market activity.

  5. Finite element modeling of piezoelectric elements with complex electrode configuration

    International Nuclear Information System (INIS)

    Paradies, R; Schläpfer, B

    2009-01-01

    It is well known that the material properties of piezoelectric materials strongly depend on the state of polarization of the individual element. While an unpolarized material exhibits mechanically isotropic material properties in the absence of global piezoelectric capabilities, the piezoelectric material properties become transversally isotropic with respect to the polarization direction after polarization. Therefore, for evaluating piezoelectric elements the material properties, including the coupling between the mechanical and the electromechanical behavior, should be addressed correctly. This is of special importance for the micromechanical description of piezoelectric elements with interdigitated electrodes (IDEs). The best known representatives of this group are active fiber composites (AFCs), macro fiber composites (MFCs) and the radial field diaphragm (RFD), respectively. While the material properties are available for a piezoelectric wafer with a homogeneous polarization perpendicular to its plane as postulated in the so-called uniform field model (UFM), the same information is missing for piezoelectric elements with more complex electrode configurations like the above-mentioned ones with IDEs. This is due to the inhomogeneous field distribution which does not automatically allow for the correct assignment of the material, i.e. orientation and property. A variation of the material orientation as well as the material properties can be accomplished by including the polarization process of the piezoelectric transducer in the finite element (FE) simulation prior to the actual load case to be investigated. A corresponding procedure is presented which automatically assigns the piezoelectric material properties, e.g. elasticity matrix, permittivity, and charge vector, for finite element models (FEMs) describing piezoelectric transducers according to the electric field distribution (field orientation and strength) in the structure. A corresponding code has been

  6. Ion exchange and trace element surface complexation reactions associated with applied recharge of low-TDS water in the San Joaquin Valley, California

    International Nuclear Information System (INIS)

    McNab, Walt W.; Singleton, Michael J.; Moran, Jean E.; Esser, Bradley K.

    2009-01-01

    Stable isotope data, a dissolved gas tracer study, groundwater age dating, and geochemical modeling were used to identify and characterize the effects of introducing low-TDS recharge water in a shallow aerobic aquifer affected by a managed aquifer recharge project in California's San Joaquin Valley. The data all consistently point to a substantial degree of mixing of recharge water from surface ponds with ambient groundwater in a number of nearby wells screened at depths above 60 m below ground surface. Groundwater age data indicate that the wells near the recharge ponds sample recently recharged water, as delineated by stable O and C isotope data as well as total dissolved solids, in addition to much older groundwater in various mixing proportions. Where the recharge water signature is present, the specific geochemical interactions between the recharge water and the aquifer material appear to include ion exchange reactions (comparative enrichment of affected groundwater with Na and K at the expense of Ca and Mg) and the desorption of oxyanion-forming trace elements (As, V, and Mo), possibly in response to the elevated pH of the recharge water

  7. Trace elements record complex histories in diogenites

    Science.gov (United States)

    Balta, J. B.; Beck, A. W.; McSween, H. Y.

    2012-12-01

    Diogenite meteorites are cumulate rocks composed mostly of orthopyroxene and chemically linked to eucrites (basaltic) and howardites (brecciated mixtures of diogenites and eucrites). Together, they represent the largest single family of achondrite meteorites delivered to Earth, and have been spectrally linked to the asteroid 4 Vesta, the largest remaining basaltic protoplanet. However, this spectral link is non-unique as many basaltic asteroids likely formed and were destroyed in the early solar system. Recent work suggested that Vesta may be an unlikely parent body for the diogenites based on correlations between trace elements and short-lived isotope decay products, which would be unlikely to survive on a body as large as Vesta due to its long cooling history [1]. Recent analyses of terrestrial and martian olivines have demonstrated that trace element spatial distributions can preserve evidence of their crystallization history even when major elements have been homogenized [2]. We have mapped minor elements including Cr, Al, and Ti in seemingly homogeneous diogenite orthopyroxenes and found a variety of previously unobserved textures. The pyroxenes in one sample (GRA 98108) are seemingly large grains of variable shapes and sizes, but the trace elements reveal internal grain boundaries between roughly-equal sized original subgrains, with equilibrated metamorphic triple junctions between them and trace element depletions at the boundaries. These trends suggest extraction of trace elements by a magma along those relict grain boundaries during a reheating event. Two other samples show evidence of fracturing and annealing, with trace element mobility within grains. One sample appears to have remained a closed system during annealing (MET 01084), while the other has interacted with a fluid or magma to move elements along annealed cracks (LEW 88679). These relict features establish that the history of diogenite pyroxenes is more complex than their homogeneous major

  8. New Route to Synthesize Surface Organometallic Complexes (SOMC): An Approach by Alkylating Halogenated Surface Organometallic Fragments

    KAUST Repository

    Hamieh, Ali Imad

    2017-02-01

    The aim of this thesis is to explore new simpler and efficient routes for the preparation of surface organometallic complexes (SOMC) for the transformation of small organic molecules to valuable products. The key element in this new route relies on surface alkylation of various halogenated surface coordination complexes or organometallic fragments (SOMF).

  9. New Route to Synthesize Surface Organometallic Complexes (SOMC): An Approach by Alkylating Halogenated Surface Organometallic Fragments

    KAUST Repository

    Hamieh, Ali Imad Ali

    2017-01-01

    The aim of this thesis is to explore new simpler and efficient routes for the preparation of surface organometallic complexes (SOMC) for the transformation of small organic molecules to valuable products. The key element in this new route relies on surface alkylation of various halogenated surface coordination complexes or organometallic fragments (SOMF).

  10. Computational Complexity of Combinatorial Surfaces

    NARCIS (Netherlands)

    Vegter, Gert; Yap, Chee K.

    1990-01-01

    We investigate the computational problems associated with combinatorial surfaces. Specifically, we present an algorithm (based on the Brahana-Dehn-Heegaard approach) for transforming the polygonal schema of a closed triangulated surface into its canonical form in O(n log n) time, where n is the

  11. Features of rare earth element (3) complexing

    International Nuclear Information System (INIS)

    Martynenko, L.I.

    1991-01-01

    Reasons for nonobeyance to the regularity of tetrad ''W'' effect of rare earth chelate complex compounds are discussed in the review. The concept of metal-ligand ionic bond in rare earth complexes is put in the basis of the consideration. From this viewpoint mutual influence of ligands in lower, higher, polynuclear and different-ligand complexes, formed by the ligands of low, medium and high denticity, is discussed. Problems of intermolecular interaction of complexes with different structure are considered in relation to problems of variation of chelate volatility and selectivity in the processes of sublimation and precipitation

  12. An index of floodplain surface complexity

    Science.gov (United States)

    Scown, Murray W.; Thoms, Martin C.; DeJager, Nathan R.

    2016-01-01

    Floodplain surface topography is an important component of floodplain ecosystems. It is the primary physical template upon which ecosystem processes are acted out, and complexity in this template can contribute to the high biodiversity and productivity of floodplain ecosystems. There has been a limited appreciation of floodplain surface complexity because of the traditional focus on temporal variability in floodplains as well as limitations to quantifying spatial complexity. An index of floodplain surface complexity (FSC) is developed in this paper and applied to eight floodplains from different geographic settings. The index is based on two key indicators of complexity, variability in surface geometry (VSG) and the spatial organisation of surface conditions (SPO), and was determined at three sampling scales. FSC, VSG, and SPO varied between the eight floodplains and these differences depended upon sampling scale. Relationships between these measures of spatial complexity and seven geomorphological and hydrological drivers were investigated. There was a significant decline in all complexity measures with increasing floodplain width, which was explained by either a power, logarithmic, or exponential function. There was an initial rapid decline in surface complexity as floodplain width increased from 1.5 to 5 km, followed by little change in floodplains wider than 10 km. VSG also increased significantly with increasing sediment yield. No significant relationships were determined between any of the four hydrological variables and floodplain surface complexity.

  13. Chequered surfaces and complex matrices

    International Nuclear Information System (INIS)

    Morris, T.R.; Southampton Univ.

    1991-01-01

    We investigate a large-N matrix model involving general complex matrices. It can be reinterpreted as a model of two hermitian matrices with specific couplings, and as a model of positive definite hermitian matrices. Large-N perturbation theory generates dynamical triangulations in which the triangles can be chequered (i.e. coloured so that neighbours are opposite colours). On a sphere there is a simple relation between such triangulations and those generated by the single hermitian matrix model. For the torus (and a quartic potential) we solve the counting problem for the number of triangulations that cannot be quechered. The critical physics of chequered triangulations is the same as that of the hermitian matrix model. We show this explicitly by solving non-perturbatively pure two-dimensional ''chequered'' gravity. The interpretative framework given here applies to a number of other generalisations of the hermitian matrix model. (orig.)

  14. Complexation of carboxylate on smectite surfaces.

    Science.gov (United States)

    Liu, Xiandong; Lu, Xiancai; Zhang, Yingchun; Zhang, Chi; Wang, Rucheng

    2017-07-19

    We report a first principles molecular dynamics (FPMD) study of carboxylate complexation on clay surfaces. By taking acetate as a model carboxylate, we investigate its inner-sphere complexes adsorbed on clay edges (including (010) and (110) surfaces) and in interlayer space. Simulations show that acetate forms stable monodentate complexes on edge surfaces and a bidentate complex with Ca 2+ in the interlayer region. The free energy calculations indicate that the complexation on edge surfaces is slightly more stable than in interlayer space. By integrating pK a s and desorption free energies of Al coordinated water calculated previously (X. Liu, X. Lu, E. J. Meijer, R. Wang and H. Zhou, Geochim. Cosmochim. Acta, 2012, 81, 56-68; X. Liu, J. Cheng, M. Sprik, X. Lu and R. Wang, Geochim. Cosmochim. Acta, 2014, 140, 410-417), the pH dependence of acetate complexation has been revealed. It shows that acetate forms inner-sphere complexes on (110) in a very limited mildly acidic pH range while it can complex on (010) in the whole common pH range. The results presented in this study form a physical basis for understanding the geochemical processes involving clay-organics interactions.

  15. Complex finite element sensitivity method for creep analysis

    International Nuclear Information System (INIS)

    Gomez-Farias, Armando; Montoya, Arturo; Millwater, Harry

    2015-01-01

    The complex finite element method (ZFEM) has been extended to perform sensitivity analysis for mechanical and structural systems undergoing creep deformation. ZFEM uses a complex finite element formulation to provide shape, material, and loading derivatives of the system response, providing an insight into the essential factors which control the behavior of the system as a function of time. A complex variable-based quadrilateral user element (UEL) subroutine implementing the power law creep constitutive formulation was incorporated within the Abaqus commercial finite element software. The results of the complex finite element computations were verified by comparing them to the reference solution for the steady-state creep problem of a thick-walled cylinder in the power law creep range. A practical application of the ZFEM implementation to creep deformation analysis is the calculation of the skeletal point of a notched bar test from a single ZFEM run. In contrast, the standard finite element procedure requires multiple runs. The value of the skeletal point is that it identifies the location where the stress state is accurate, regardless of the certainty of the creep material properties. - Highlights: • A novel finite element sensitivity method (ZFEM) for creep was introduced. • ZFEM has the capability to calculate accurate partial derivatives. • ZFEM can be used for identification of the skeletal point of creep structures. • ZFEM can be easily implemented in a commercial software, e.g. Abaqus. • ZFEM results were shown to be in excellent agreement with analytical solutions

  16. Holographic subregion complexity for singular surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bakhshaei, Elaheh [Isfahan University of Technology, Department of Physics, Isfahan (Iran, Islamic Republic of); Mollabashi, Ali [Institute for Research in Fundamental Sciences (IPM), School of Physics, Tehran (Iran, Islamic Republic of); Shirzad, Ahmad [Isfahan University of Technology, Department of Physics, Isfahan (Iran, Islamic Republic of); Institute for Research in Fundamental Sciences (IPM), School of Particles and Accelerators, Tehran (Iran, Islamic Republic of)

    2017-10-15

    Recently holographic prescriptions were proposed to compute the quantum complexity of a given state in the boundary theory. A specific proposal known as 'holographic subregion complexity' is supposed to calculate the complexity of a reduced density matrix corresponding to a static subregion. We study different families of singular subregions in the dual field theory and find the divergence structure and universal terms of holographic subregion complexity for these singular surfaces. We find that there are new universal terms, logarithmic in the UV cut-off, due to the singularities of a family of surfaces including a kink in (2 + 1) dimensions and cones in even dimensional field theories. We also find examples of new divergent terms such as squared logarithm and negative powers times the logarithm of the UV cut-off parameter. (orig.)

  17. Bacterial Cell Surface Adsorption of Rare Earth Elements

    Science.gov (United States)

    Jiao, Y.; Park, D.; Reed, D.; Fujita, Y.; Yung, M.; Anderko, A.; Eslamimanesh, A.

    2015-12-01

    Rare earth elements (REE) play a critical role in many emerging clean energy technologies, including high-power magnets, wind turbines, solar panels, hybrid/electric vehicle batteries and lamp phosphors. In order to sustain demand for such technologies given current domestic REE shortages, there is a need to develop new approaches for ore processing/refining and recycling of REE-containing materials. To this end, we have developed a microbially-mediated bioadsorption strategy with application towards enrichment of REE from complex mixtures. Specifically, the bacterium Caulobacter crescentus was genetically engineered to display lanthanide binding tags (LBTs), short peptides that possess high affinity and specificity for rare earth elements, on its cell surface S-layer protein. Under optimal conditions, LBT-displayed cells adsorbed greater than 5-fold more REE than control cells lacking LBTs. Competition binding experiments with a selection of REEs demonstrated that our engineered cells could facilitate separation of light- from heavy- REE. Importantly, binding of REE onto our engineered strains was much more favorable compared to non-REE metals. Finally, REE bound to the cell surface could be stripped off using citrate, providing an effective and non-toxic REE recovery method. Together, this data highlights the potential of our approach for selective REE enrichment from REE containing mixtures.

  18. Finite Elements on Point Based Surfaces

    NARCIS (Netherlands)

    Clarenz, U.; Rumpf, M.; Telea, A.

    2004-01-01

    We present a framework for processing point-based surfaces via partial differential equations (PDEs). Our framework efficiently and effectively brings well-known PDE-based processing techniques to the field of point-based surfaces. Our method is based on the construction of local tangent planes and

  19. Surface-complexation models for sorption onto heterogeneous surfaces

    International Nuclear Information System (INIS)

    Harvey, K.B.

    1997-10-01

    This report provides a description of the discrete-logK spectrum model, together with a description of its derivation, and of its place in the larger context of surface-complexation modelling. The tools necessary to apply the discrete-logK spectrum model are discussed, and background information appropriate to this discussion is supplied as appendices. (author)

  20. Comment on 'Modelling of surface energies of elemental crystals'

    International Nuclear Information System (INIS)

    Li Jinping; Luo Xiaoguang; Hu Ping; Dong Shanliang

    2009-01-01

    Jiang et al (2004 J. Phys.: Condens. Matter 16 521) present a model based on the traditional broken-bond model for predicting surface energies of elemental crystals. It is found that bias errors can be produced in calculating the coordination numbers of surface atoms, especially in the prediction of high-Miller-index surface energies. (comment)

  1. Mobile Complex For Rapid Diagnosis of the Technological System Elements

    Directory of Open Access Journals (Sweden)

    Gavrilin Alexey

    2016-01-01

    Full Text Available The article shows the up-to-dateness of the new informing and measuring tools and technologies development. It is reviewed the mobile complex for runtime diagnostics of technological system “machine-toolinstrument- detail”. It was found that the use of the complex allows to identify the frequency area in which the appearance of resonance of the technological system elements is possible, and thus to draw a conclusion on the technical state of the diagnosed object. It is concluded that there is the prospects for the use of the above mentioned mobile complex for vibration diagnostics.

  2. Multilayer Finite-Element Model Application to Define the Bearing Structure Element Stress State of Launch Complexes

    Directory of Open Access Journals (Sweden)

    V. A. Zverev

    2016-01-01

    Full Text Available The article objective is to justify the rationale for selecting the multilayer finite element model parameters of the bearing structure of a general-purpose launch complex unit.A typical design element of the launch complex unit, i.e. a mount of the hydraulic or pneumatic cylinder, block, etc. is under consideration. The mount represents a set of the cantilevered axis and external structural cage. The most loaded element of the cage is disk to which a moment is transferred from the cantilevered axis due to actuator effort acting on it.To calculate the stress-strain state of disk was used a finite element method. Five models of disk mount were created. The only difference in models was the number of layers of the finite elements through the thickness of disk. There were models, which had one, three, five, eight, and fourteen layers of finite elements through the thickness of disk. For each model, we calculated the equivalent stresses arising from the action of the test load. Disk models were formed and calculated using the MSC Nastran complex software.The article presents results in the table to show data of equivalent stresses in each of the multi-layered models and graphically to illustrate the changing equivalent stresses through the thickness of disk.Based on these results we have given advice on selecting the proper number of layers in the model allowing a desirable accuracy of results with the lowest run time. In addition, it is concluded that there is a need to use the multi-layer models in assessing the performance of structural elements in case the stress exceeds the allowable one in their surface layers.

  3. DESIGNING OF DEVELOPED SURFACES OF COMPLEX PARTS

    Directory of Open Access Journals (Sweden)

    S. S. Tyshchenko

    2017-04-01

    Full Text Available Purpose. The paper focuses on ensuring the rational choice of parameters of the mating surfaces of parts when designing process equipment based on the methods of artificial intelligence. Methodology. The paper considers the geometric model of a ruled developed surface, the conditions of existence of such a surface and provides a generalized algorithm for surface plotting regardless of the type of the working element or the machine-building product. One of the most common technical surfaces are the ruled ones, among which a special position is occupied by developed surfaces (thanks to their differential-parametric properties: surface tangent plane is n contact along the rectilinear generator and does not change its position in space when changing the point of contact; surfaces can be produced by bending sheet metal. These provisions enable a product manufacturer to save significant material and energy means, therefore, the development of geometric models of such surfaces is an important task. Findings. We analyzed the geometrical model of the developed surface which is incident to two guides. Experimental studies have shown the applicationprospectivity of semi-digger moldboards on moldboard plows, particularly on the double-deck ones. Taking into account the operating speed of the plow 2.8 m/s, the plant residues plowing percentage for plow with semi-digger moldboards is 98.9%, and with the digger ones – 96.1%. Originality. According to results: 1 the approaches to solving the problem of recognition of wear conditions of the tested interface, depicted by its conceptual model, were elaborated; 2 the corresponding algorithms of the computational procedures were built; 3 the mathematical model that determines the effect of the parameters of the contacting surfaces on their performance properties – linear wear rate during the normal wear and tear was developed; 4 for this model the theoretical prerequisite of use for the random mating study were

  4. COMPLEX SURFACE HARDENING OF STEEL ARTICLES

    Directory of Open Access Journals (Sweden)

    A. V. Kovalchuk

    2014-01-01

    Full Text Available The method of complex surface hardening of steel detailswas designed. The method is a compound of two processes of hardening: chemical heat treatment and physical vapor deposition (PVD of the coating. The result, achieved in this study is much higher, than in other work on this topic and is cumulative. The method designed can be used in mechanical engineering, medicine, energetics and is perspective for military and space technologies.

  5. Origin of the complex crystal structures of elements at intermediate pressure

    International Nuclear Information System (INIS)

    Ackland, G J; Macleod, I R

    2004-01-01

    We present a unifying theory for the observed complex structures of sp-bonded elements under pressure on the basis of nearly free electron picture. In the intermediate pressure regime, the dominant contribution to crystal structure arises from Fermi-surface Brillouin zone interactions-structures which allow this are favoured. This simple theory explains the observed crystal structures, transport properties and the evolution of internal and unit cell parameters with pressure and appears to hold for elements in groups I-VI. We illustrate it with experimental data for these elements and ab initio calculations for Li

  6. 3D Printer-Manufacturing of Complex Geometry Elements

    Science.gov (United States)

    Ciubară, A.; Burlea, Ș L.; Axinte, M.; Cimpoeșu, R.; Chicet, D. L.; Manole, V.; Burlea, G.; Cimpoeșu, N.

    2018-06-01

    In the last 5-10 years the process of 3D printing has an incredible advanced in all the fields with a tremendous number of applications. Plastic materials exhibit highly beneficial mechanical properties while delivering complex designs impossible to achieve using conventional manufacturing. In this article the printing process (filling degree, time, complications and details finesse) of few plastic elements with complicated geometry and fine details was analyzed and comment. 3D printing offers many of the thermoplastics and industrial materials found in conventional manufacturing. The advantages and disadvantages of 3D printing for plastic parts are discussed. Time of production for an element with complex geometry, from the design to final cut, was evaluated.

  7. Cryptic trace-element alteration of Anorthosite, Stillwater complex, Montana

    Science.gov (United States)

    Czamanske, G.K.; Loferski, P.J.

    1996-01-01

    Evidence of cryptic alteration and correlations among K, Ba, and LREE concentrations indicate that a post-cumulus, low-density aqueous fluid phase significantly modified the trace-element contents of samples from Anorthosite zones I and II of the Stillwater Complex, Montana. Concentrations of Ba, Ca, Co, Cr, Cu, Fe, Hf, K, Li, Mg, Mn, Na, Ni, Sc, Sr, Th, Zn, and the rare-earth elements (REE) were measured in whole rocks and plagioclase separates from five traverses across the two main plagioclase cumulate (anorthosite) zones and the contiguous cumulates of the Stillwater Complex in an attempt to better understand the origin and solidification of the anorthosites. However, nearly the entire observed compositional range for many trace elements can be duplicated at a single locality by discriminating between samples rich in oikocrystic pyroxene and those which are composed almost entirely of plagioclase and show anhedral-granular texture. Plagioclase separates with high trace-element contents were obtained from the pyroxene-poor samples, for which maps of K concentration show plagioclase grains to contain numerous fractures hosting a fine-grained, K-rich phase, presumed to be sericite. Secondary processes in layered intrusions have the potential to cause cryptic disturbance, and the utmost care must be taken to ensure that samples provide information about primary processes. Although plagioclase from Anorthosite zones I and II shows significant compositional variation, there are no systematic changes in the major- or trace-element compositions of plagioclase over as much as 630 m of anorthosite thickness or 18 km of strike length. Plagioclase in the two major anorthosite zones shows little distinction in trace-element concentrations from plagioclase in the cumulates immediately below, between, and above these zones.

  8. Roughness analysis of graphite surfaces of casting elements

    Directory of Open Access Journals (Sweden)

    M. Wieczorowski

    2010-01-01

    Full Text Available In the paper profilometric measurements of graphite casting elements were described. Basic topics necessary to assess roughness of their surfaces and influence of asperities on various properties related to manufacturing and use were discussed. Stylus profilometer technique of surface irregularities measurements including its limits resulting from pickup geometry and its contact with measured object were ana-lyzed. Working principle of tactile profilometer and phenomena taking place during movement of a probe on a measured surface were shown. One of the important aspects is a flight phenomenon, which means movement of a pickup without contact with a surface during inspection resulting from too high scanning speed. results of comparison research for graphite elements of new and used mould and pin composing a set were presented. Using some surface roughness, waviness and primary profile parameters (arithmetical mean of roughness profile heights Ra, biggest roughness profile height Rz, maximum primary profile height Pt as well as maximum waviness profile height Wt a possibility of using surface asperities parameters as a measure of wear of chill graphite elements was proved. The most often applied parameter is Ra, but with a help of parameters from W and P family it was shown, that big changes occur not only for roughness but also for other components of surface irregularities.

  9. Complex of the equipment for instrumental element analysis

    International Nuclear Information System (INIS)

    Borisov, G.I.; Komkov, M.M.; Kuz'michev, V.A.

    1986-01-01

    Complex of the equipment for instrumental element analysis at the IR-8 reactor is designed, fabricated and taken into operation. The complex is provided with a multichannel system of vacuum pneumatic transport with radiation positions in the reactor horizontal tangential channel for neutron-activation analysis by short-lived isotopes; specialized dry vertical channels in a beryllium reflector of the reactor and remote system of radioactive sample replacement for neutron-activation analysis by long-lived isotopes; a specialized horizontal tangential channel for neutron beam extraction by means of a beryllium converter and remote device for studied sample replacement under radiation and measurement of prompt γ-radiation for neutron-radiation analysis; a measuring center using minicomputers for experimental data accumulation and processing and analysis control

  10. Surface energy and work function of elemental metals

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Rosengaard, N. M.

    1992-01-01

    and noble metals, as derived from the surface tension of liquid metals. In addition, they give work functions which agree with the limited experimental data obtained from single crystals to within 15%, and explain the smooth behavior of the experimental work functions of polycrystalline samples......We have performed an ab initio study of the surface energy and the work function for six close-packed surfaces of 40 elemental metals by means of a Green’s-function technique, based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations. The results...... are in excellent agreement with a recent full-potential, all-electron, slab-supercell calculation of surface energies and work functions for the 4d metals. The present calculations explain the trend exhibited by the surface energies of the alkali, alkaline earth, divalent rare-earth, 3d, 4d, and 5d transition...

  11. Investigation of chemical forms of elements in surface waters

    International Nuclear Information System (INIS)

    Varshal, G.M.; Velyukhanova, T.K.; Koshcheeva, I.Ya.; Dorofeeva, V.A.; Buachidze, N.S.; Kasimova, O.G.; Makharadze, G.A.

    1983-01-01

    The main trends in the research of the state of elements in natural waters are examined. The hydrolysis of CU(2), Hg(2), Au(3), Sb(3), Ru(4) over a pH range, specific for natural waters, has been studied by solubility and paper electrophoresis technnques and by filtration through cellulose ionites. The regions of predominating different forms of hydroxo complexes have been found and the thermodynamic constants of hydrolysis equilibria have been calculated. Solubility, filtration through sephadexes and cellulose ionites, paper electrophoresis techniques were used to study the complexation of Cu(2), Hg(2), Au(3), Sb(3), Ru(4) with fulvic acids. Some data have been obtained on the composition, stability and molecular-mass distribution of fulvate complexes of ten elements in different oxidation states. High-molecular anionic fulvate complexes are among main forms of most easily hydrolysed elments in solution. The possibility has been shown of prediction of the ratio of coexisting forms of trace elements in solution by theoretical calculations and experimentally Using fractionation on cellulose ionites and sephadexes

  12. Multiscale Finite Element Methods for Flows on Rough Surfaces

    KAUST Repository

    Efendiev, Yalchin

    2013-01-01

    In this paper, we present the Multiscale Finite Element Method (MsFEM) for problems on rough heterogeneous surfaces. We consider the diffusion equation on oscillatory surfaces. Our objective is to represent small-scale features of the solution via multiscale basis functions described on a coarse grid. This problem arises in many applications where processes occur on surfaces or thin layers. We present a unified multiscale finite element framework that entails the use of transformations that map the reference surface to the deformed surface. The main ingredients of MsFEM are (1) the construction of multiscale basis functions and (2) a global coupling of these basis functions. For the construction of multiscale basis functions, our approach uses the transformation of the reference surface to a deformed surface. On the deformed surface, multiscale basis functions are defined where reduced (1D) problems are solved along the edges of coarse-grid blocks to calculate nodalmultiscale basis functions. Furthermore, these basis functions are transformed back to the reference configuration. We discuss the use of appropriate transformation operators that improve the accuracy of the method. The method has an optimal convergence if the transformed surface is smooth and the image of the coarse partition in the reference configuration forms a quasiuniform partition. In this paper, we consider such transformations based on harmonic coordinates (following H. Owhadi and L. Zhang [Comm. Pure and Applied Math., LX(2007), pp. 675-723]) and discuss gridding issues in the reference configuration. Numerical results are presented where we compare the MsFEM when two types of deformations are used formultiscale basis construction. The first deformation employs local information and the second deformation employs a global information. Our numerical results showthat one can improve the accuracy of the simulations when a global information is used. © 2013 Global-Science Press.

  13. Rare-earth element geochemistry in the Luanga Mafic-Ultramafic Complex, Para

    International Nuclear Information System (INIS)

    Suita, M.T.F.; Nilson, A.A.

    1989-01-01

    Six whole-rock samples (harzburgite, orthopyroxenic and norite) of the Luanga Mafic-Ultramafic Complex (Para) were analysed for rare-earth elements (REE) through plasma spectrometry. The Luanga Complex is a deformed and metamorphosed layered mafic-ultramafic body of Archaean age. The Complex underwent medium-grade metamorphism in three stages. The first stage (medium grade) involved local formation of tremolite and reduction of Ca content in plagioclase. The second stage (low grade) consisted of serpentinization of amphibole or ortopyroxene forming bastile and generation of albite + epidote + white mica + actinolite from plagioclase. The third stage involved renewed serpentinization and/or talcification of pre-existing minerals (including serpentine) along fracture and fault surfaces. The analysed rocks display light rare-earth element (LREE) enrichment up to sixty times the composition of the Leedly chondrite and La/Yb ratios from 6.2 to 20.0 they are low in medium rare-earth elements (MREE), displaying discrete to strong negative Eu anomaly even in plagioclase cumulates and are slightly enriched in heavy rare-earth elements (HREE), usually higher than chondrite values. The low MREE area related to the occurrence of orthopyroxene (bronzite) in a way similar to the pattern of alpine periodotites, while HREE enrichment is compatible with the presence of bronzite and Mg-olivine, probably an inherited igneous feature. (author) [pt

  14. Enhancing Surface Finish of Additively Manufactured Titanium and Cobalt Chrome Elements Using Laser Based Finishing

    Science.gov (United States)

    Gora, Wojciech S.; Tian, Yingtao; Cabo, Aldara Pan; Ardron, Marcus; Maier, Robert R. J.; Prangnell, Philip; Weston, Nicholas J.; Hand, Duncan P.

    Additive manufacturing (AM) offers the possibility of creating a complex free form object as a single element, which is not possible using traditional mechanical machining. Unfortunately the typically rough surface finish of additively manufactured parts is unsuitable for many applications. As a result AM parts must be post-processed; typically mechanically machined and/or and polished using either chemical or mechanical techniques (both of which have their limitations). Laser based polishing is based on remelting of a very thin surface layer and it offers potential as a highly repeatable, higher speed process capable of selective area polishing, and without any waste problems (no abrasives or liquids). In this paper an in-depth investigation of CW laser polishing of titanium and cobalt chrome AM elements is presented. The impact of different scanning strategies, laser parameters and initial surface condition on the achieved surface finish is evaluated.

  15. Improvement of Reactor Fuel Element Heat Transfer by Surface Roughness

    International Nuclear Information System (INIS)

    Kjellstroem, B.; Larsson, A.E.

    1967-04-01

    In heat exchangers with a limited surface temperature such as reactor fuel elements, rough heat transfer surfaces may give lower pumping power than smooth. To obtain data for choice of the most advantageous roughness for the superheater elements in the Marviken reactor, measurements were made of heat transfer and pressure drop in an annular channel with a smooth or rough test rod in a smooth adiabatic shroud. 24 different roughness geometries were tested. The results were transformed to rod cluster geometry by the method of W B Hall, and correlated by the friction and heat transfer similarity laws as suggested by D F Dipprey and R H Sabersky with RMS errors of 12.5 % in the friction factor and 8.1 % in the Stanton number. The relation between the Stanton number and the friction factor could be described by a relation of the type suggested by W Nunner, with a mean error of 3.1 % and an RMS error of 11.6 %. Application of the results to fuel element calculations is discussed, and the great gains in economy which can be obtained with rough surfaces are demonstrated by two examples

  16. Improvement of Reactor Fuel Element Heat Transfer by Surface Roughness

    Energy Technology Data Exchange (ETDEWEB)

    Kjellstroem, B; Larsson, A E

    1967-04-15

    In heat exchangers with a limited surface temperature such as reactor fuel elements, rough heat transfer surfaces may give lower pumping power than smooth. To obtain data for choice of the most advantageous roughness for the superheater elements in the Marviken reactor, measurements were made of heat transfer and pressure drop in an annular channel with a smooth or rough test rod in a smooth adiabatic shroud. 24 different roughness geometries were tested. The results were transformed to rod cluster geometry by the method of W B Hall, and correlated by the friction and heat transfer similarity laws as suggested by D F Dipprey and R H Sabersky with RMS errors of 12.5 % in the friction factor and 8.1 % in the Stanton number. The relation between the Stanton number and the friction factor could be described by a relation of the type suggested by W Nunner, with a mean error of 3.1 % and an RMS error of 11.6 %. Application of the results to fuel element calculations is discussed, and the great gains in economy which can be obtained with rough surfaces are demonstrated by two examples.

  17. Solving the incompressible surface Navier-Stokes equation by surface finite elements

    Science.gov (United States)

    Reuther, Sebastian; Voigt, Axel

    2018-01-01

    We consider a numerical approach for the incompressible surface Navier-Stokes equation on surfaces with arbitrary genus g (S ) . The approach is based on a reformulation of the equation in Cartesian coordinates of the embedding R3, penalization of the normal component, a Chorin projection method, and discretization in space by surface finite elements for each component. The approach thus requires only standard ingredients which most finite element implementations can offer. We compare computational results with discrete exterior calculus simulations on a torus and demonstrate the interplay of the flow field with the topology by showing realizations of the Poincaré-Hopf theorem on n-tori.

  18. Targeting heavy rare earth elements in carbonatite complexes

    Science.gov (United States)

    Broom-Fendley, S.; Wall, F.; Gunn, A. G.; Dowman, E.

    2012-04-01

    The world's main sources of the rare earth elements (REE) are concentrated in carbonatite complexes. These have the advantages of high grade and tonnage, combined with low thorium contents, yet they are generally enriched in light rare earths (LREE). The heavy rare earths (HREE, which include Eu-Lu and Y) are more highly sought after because of their role in new and green technologies. HREE are predominantly extracted from ion-adsorption clays in China. These are small, low grade deposits, which are often illegally mined by artisans. Increased government control, environmental legislation and local demand for REE in China have led to high prices and global concerns about the security of supply of the HREE. Alternative sources of the HREE are poorly documented. We present a review of such targets, including: (1) 'abnormal' carbonatites; (2) areas around LREE-rich complexes such as breccia, fenite and latter stage veins; and (3) weathered carbonatites. At Lofdal, Namibia, carbonatite dykes contain xenotime-(Y) together with LREE minerals. The original chemistry of the carbonatite magma, coupled with late-stage magma and fluid evolution, seem to be controlling factors [1, 2]. The Khibina carbonatite, Kola Peninsula, Russia, is an example of where early LREE carbonatites become increasing HREE-enriched as magmas evolve to carbo-hydrothermal fluids [3]. Around carbonatite complexes in Malawi HREE enrichment can be found in breccia and in fenite. Breccia around Songwe shows areas with high Y/La ratios within the matrix caused by narrow zones of xenotime enrichment. Fenite around Kangankunde and Chilwa Island has higher HREE:LREE ratios than the carbonatite [4]. At weathered complexes, such as at Mount Weld in Western Australia, changes in both HREE concentration and LREE:HREE ratios are observed. In currently unworked sections of the deposit, the HREE mineral churchite (YPO4.H2O) has formed concentrations due to groundwater flow [5]. These areas of enrichment are

  19. Surface photovoltage measurements and finite element modeling of SAW devices.

    Energy Technology Data Exchange (ETDEWEB)

    Donnelly, Christine

    2012-03-01

    Over the course of a Summer 2011 internship with the MEMS department of Sandia National Laboratories, work was completed on two major projects. The first and main project of the summer involved taking surface photovoltage measurements for silicon samples, and using these measurements to determine surface recombination velocities and minority carrier diffusion lengths of the materials. The SPV method was used to fill gaps in the knowledge of material parameters that had not been determined successfully by other characterization methods. The second project involved creating a 2D finite element model of a surface acoustic wave device. A basic form of the model with the expected impedance response curve was completed, and the model is ready to be further developed for analysis of MEMS photonic resonator devices.

  20. An Axial Sliding Test for machine elements surfaces

    DEFF Research Database (Denmark)

    Godi, Alessandro; Grønbæk, J.; Mohaghegh, Kamran

    2012-01-01

    are necessary: a press to provide the normal pressure and a tensile machine to perform the axial movements. The test is calibrated so that the correspondence between the normal pressure and the container advancement is found. Finally, preliminary tests are carried out involving a multifunctional and a fine......Throughout the years, it has become more and more important to find new methods for reducing friction and wear occurrence in machine elements. A possible solution is found in texturing the surfaces under tribological contact, hence the development and spread of plateau-honed surface for cylinder...... liners. To prove the efficacy of a particular textured surface, it is paramount to perform experimental tests under controlled laboratory conditions. In this paper a new test rig simulating pure sliding conditions is presented, dubbed Axial Sliding Test. It presents four major components: a rod, a sleeve...

  1. Marked fatgraph complexes and surface automorphisms

    DEFF Research Database (Denmark)

    Kuno, Yusuke; Penner, Robert; Turaev, Vladimir

    2013-01-01

    Combinatorial aspects of the Torelli-Johnson-Morita theory of surface automorphisms are extended to certain subgroups of the mapping class groups. These subgroups are defined relative to a specified homomorphism from the fundamental group of the surface onto an arbitrary group $K$. For $K$ abelia...

  2. Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

    International Nuclear Information System (INIS)

    Bonten, Luc T.C.; Groenenberg, Jan E.; Meesenburg, Henning; Vries, Wim de

    2011-01-01

    Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: → Surface complexation models can be well applied in field studies. → Soil chemistry under a forest site is adequately modelled using generic parameters. → The model is easily extended with extra elements within the existing framework. → Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

  3. Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

    Energy Technology Data Exchange (ETDEWEB)

    Bonten, Luc T.C., E-mail: luc.bonten@wur.nl [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Groenenberg, Jan E. [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Meesenburg, Henning [Northwest German Forest Research Station, Abt. Umweltkontrolle, Sachgebiet Intensives Umweltmonitoring, Goettingen (Germany); Vries, Wim de [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands)

    2011-10-15

    Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: > Surface complexation models can be well applied in field studies. > Soil chemistry under a forest site is adequately modelled using generic parameters. > The model is easily extended with extra elements within the existing framework. > Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

  4. Surface charge method for molecular surfaces with curved areal elements I. Spherical triangles

    Science.gov (United States)

    Yu, Yi-Kuo

    2018-03-01

    Parametrizing a curved surface with flat triangles in electrostatics problems creates a diverging electric field. One way to avoid this is to have curved areal elements. However, charge density integration over curved patches appears difficult. This paper, dealing with spherical triangles, is the first in a series aiming to solve this problem. Here, we lay the ground work for employing curved patches for applying the surface charge method to electrostatics. We show analytically how one may control the accuracy by expanding in powers of the the arc length (multiplied by the curvature). To accommodate not extremely small curved areal elements, we have provided enough details to include higher order corrections that are needed for better accuracy when slightly larger surface elements are used.

  5. Prediction of radiation ratio and sound transmission of complex extruded panel using wavenumber domain Unite element and boundary element methods

    International Nuclear Information System (INIS)

    Kim, H; Ryue, J; Thompson, D J; Müller, A D

    2016-01-01

    Recently, complex shaped aluminium panels have been adopted in many structures to make them lighter and stronger. The vibro-acoustic behaviour of these complex panels has been of interest for many years but conventional finite element and boundary element methods are not efficient to predict their performance at higher frequencies. Where the cross-sectional properties of the panels are constant in one direction, wavenumber domain numerical analysis can be applied and this becomes more suitable for panels with complex cross-sectional geometries. In this paper, a coupled wavenumber domain finite element and boundary element method is applied to predict the sound radiation from and sound transmission through a double-layered aluminium extruded panel, having a typical shape used in railway carriages. The predicted results are compared with measured ones carried out on a finite length panel and good agreement is found. (paper)

  6. Investigating size effects of complex nanostructures through Young-Laplace equation and finite element analysis

    International Nuclear Information System (INIS)

    Lu, Dingjie; Xie, Yi Min; Huang, Xiaodong; Zhou, Shiwei; Li, Qing

    2015-01-01

    Analytical studies on the size effects of a simply-shaped beam fixed at both ends have successfully explained the sudden changes of effective Young's modulus as its diameter decreases below 100 nm. Yet they are invalid for complex nanostructures ubiquitously existing in nature. In accordance with a generalized Young-Laplace equation, one of the representative size effects is transferred to non-uniformly distributed pressure against an external surface due to the imbalance of inward and outward loads. Because the magnitude of pressure depends on the principal curvatures, iterative steps have to be adopted to gradually stabilize the structure in finite element analysis. Computational results are in good agreement with both experiment data and theoretical prediction. Furthermore, the investigation on strengthened and softened Young's modulus for two complex nanostructures demonstrates that the proposed computational method provides a general and effective approach to analyze the size effects for nanostructures in arbitrary shape

  7. Surface coating Zr or Zr alloy nuclear fuel elements

    International Nuclear Information System (INIS)

    Donaghy, R.E.; Sherman, A.H.

    1980-01-01

    A method is disclosed for preventing stress corrosion cracking or metal embrittlement of a zirconium or zirconium alloy container that is to be coated on the inside surface with a layer of a metal such as copper, a copper alloy, nickel, or iron and used for holding nuclear fuel material as a nuclear fuel element. The zirconium material is etched in an etchant solution, desmutted mechanically or ultrasonically, oxidized to form an oxide coating on the zirconium, cleaned in an aqueous alkaline cleaning solution, activated for electroless deposition of a metal layer and contacted with an electroless metal plating solution. This method provides a boundary layer of zirconium oxide between the zirconium container and the metal layer. (author)

  8. Finite-elements modeling of radiant heat transfers between mobile surfaces; Modelisation par elements finis de transferts radiatifs entre surfaces mobiles

    Energy Technology Data Exchange (ETDEWEB)

    Daurelle, J V; Cadene, V; Occelli, R [Universite de Provence, 13 - Marseille (France)

    1997-12-31

    In the numerical modeling of thermal industrial problems, radiant heat transfers remain difficult to take into account and require important computer memory and long computing time. These difficulties are enhanced when radiant heat transfers are coupled with finite-elements diffusive heat transfers because finite-elements architecture is complex and requires a lot of memory. In the case of radiant heat transfers along mobile boundaries, the methods must be optimized. The model described in this paper concerns the radiant heat transfers between diffuse grey surfaces. These transfers are coupled with conduction transfers in the limits of the diffusive opaque domain. 2-D and 3-D geometries are analyzed and two configurations of mobile boundaries are considered. In the first configuration, the boundary follows the deformation of the mesh, while in the second, the boundary moves along the fixed mesh. Matter displacement is taken into account in the term of transport of the energy equation, and an appropriate variation of the thermophysical properties of the transition elements between the opaque and transparent media is used. After a description of the introduction of radiative limit conditions in a finite-elements thermal model, the original methods used to optimize calculation time are explained. Two examples of application illustrate the approach used. The first concerns the modeling of radiant heat transfers between fuel rods during a reactor cooling accident, and the second concerns the study of heat transfers inside the air-gap of an electric motor. The method of identification of the mobile surface on the fixed mesh is described. (J.S.) 12 refs.

  9. Finite-elements modeling of radiant heat transfers between mobile surfaces; Modelisation par elements finis de transferts radiatifs entre surfaces mobiles

    Energy Technology Data Exchange (ETDEWEB)

    Daurelle, J.V.; Cadene, V.; Occelli, R. [Universite de Provence, 13 - Marseille (France)

    1996-12-31

    In the numerical modeling of thermal industrial problems, radiant heat transfers remain difficult to take into account and require important computer memory and long computing time. These difficulties are enhanced when radiant heat transfers are coupled with finite-elements diffusive heat transfers because finite-elements architecture is complex and requires a lot of memory. In the case of radiant heat transfers along mobile boundaries, the methods must be optimized. The model described in this paper concerns the radiant heat transfers between diffuse grey surfaces. These transfers are coupled with conduction transfers in the limits of the diffusive opaque domain. 2-D and 3-D geometries are analyzed and two configurations of mobile boundaries are considered. In the first configuration, the boundary follows the deformation of the mesh, while in the second, the boundary moves along the fixed mesh. Matter displacement is taken into account in the term of transport of the energy equation, and an appropriate variation of the thermophysical properties of the transition elements between the opaque and transparent media is used. After a description of the introduction of radiative limit conditions in a finite-elements thermal model, the original methods used to optimize calculation time are explained. Two examples of application illustrate the approach used. The first concerns the modeling of radiant heat transfers between fuel rods during a reactor cooling accident, and the second concerns the study of heat transfers inside the air-gap of an electric motor. The method of identification of the mobile surface on the fixed mesh is described. (J.S.) 12 refs.

  10. Diphosphonic acid complexants for improved separation efficiency of transuranic elements

    International Nuclear Information System (INIS)

    Nash, K.L.

    1994-01-01

    A study was made of the thermodynamics of protonation and complexation of Eu(III), Th(IV), and U(VI) by a series of simple diphosphonic acid chelating agents to assess the potential for application in actinide waste processing. It was found that the strongest complexes are formed with ligands having two phosphonate binding groups on the same C atom (1,1-diphosphonates) and that the water-soluble complexes are formed with protonated ligand species. More efficient separation/recovery processes could be designed using these ligands

  11. Trace element geochemistry of Amba Dongar carbonatite complex ...

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    the present study we have made an attempt to accomplish this by modeling the trace element con- tents of carbonatites ... fact that they represent a very small fraction of all the magmatic ... 2km north of the Narmada river in the state of. Gujarat ...

  12. Testing external surface of fuel element tubes for power nuclear reactors

    International Nuclear Information System (INIS)

    Naugol'nykh, O.G.; Nelyubin, Yu.V.

    1987-01-01

    Optical methods are regarded perspective for discovery and detection of flaws of external surfaces of fuel element tubes. The TV method has highest information content among them. Two mock-ups of facilities based on the TV method using a ''dissector'' type TV device and a TV tube with charge accumulation (vidikon) have been developed. It is concluded that complex testing - combination of ultrasonic, photoelectric and TV methods in a facility is necessary for discovery and analysis of the whole variety of flaws, though sensitivity of the TV method is enough for disclosure of all the main defects

  13. Solving complex and disordered surface structures with electron diffraction

    International Nuclear Information System (INIS)

    Van Hove, M.A.

    1987-10-01

    The past of surface structure determination with low-energy electron diffraction (LEED) will be briefly reviewed, setting the stage for a discussion of recent and future developments. The aim of these developments is to solve complex and disordered surface structures. Some efficient solutions to the theoretical and experimental problems will be presented. Since the theoretical problems dominate, the emphasis will be on theoretical approaches to the calculation of the multiple scattering of electrons through complex and disordered surfaces. 49 refs., 13 figs., 1 tab

  14. Probability of misclassifying biological elements in surface waters.

    Science.gov (United States)

    Loga, Małgorzata; Wierzchołowska-Dziedzic, Anna

    2017-11-24

    Measurement uncertainties are inherent to assessment of biological indices of water bodies. The effect of these uncertainties on the probability of misclassification of ecological status is the subject of this paper. Four Monte-Carlo (M-C) models were applied to simulate the occurrence of random errors in the measurements of metrics corresponding to four biological elements of surface waters: macrophytes, phytoplankton, phytobenthos, and benthic macroinvertebrates. Long series of error-prone measurement values of these metrics, generated by M-C models, were used to identify cases in which values of any of the four biological indices lay outside of the "true" water body class, i.e., outside the class assigned from the actual physical measurements. Fraction of such cases in the M-C generated series was used to estimate the probability of misclassification. The method is particularly useful for estimating the probability of misclassification of the ecological status of surface water bodies in the case of short sequences of measurements of biological indices. The results of the Monte-Carlo simulations show a relatively high sensitivity of this probability to measurement errors of the river macrophyte index (MIR) and high robustness to measurement errors of the benthic macroinvertebrate index (MMI). The proposed method of using Monte-Carlo models to estimate the probability of misclassification has significant potential for assessing the uncertainty of water body status reported to the EC by the EU member countries according to WFD. The method can be readily applied also in risk assessment of water management decisions before adopting the status dependent corrective actions.

  15. Removal of arsenate by ferrihydrite via surface complexation and surface precipitation

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Xiuli [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Peng, Changjun; Fu, Dun; Chen, Zheng [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Shen, Liang [Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Li, Qingbiao [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Ouyang, Tong, E-mail: yz3t@xmu.edu.cn [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Wang, Yuanpeng, E-mail: wypp@xmu.edu.cn [Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China)

    2015-10-30

    Graphical abstract: - Highlights: • Surface complexation and surface precipitation of As on ferrihydrite happen at pH 3–6. • The formation of surface precipitation enhanced As(V) adsorption. • The dissolved Fe{sup 3+} had a good linear relationship with the amount of arsenate re-adsorption. - Abstract: In this study, macroscopic and spectroscopic experimental methods accurately modeled the sorption process of arsenate on ferrihydrite. EXAFS, X-ray diffraction and infrared (IR) spectroscopy indicated that the behavior of As(V) adsorption onto ferrihydrite took place mainly via surface complexation and surface precipitation at acidic pH (3.0–6.0), while the surface precipitation was dominated at longer time intervals and higher Fe{sup 3+} concentration. The macroscopic competitive adsorption experiment between arsenate with phosphate indicated two types of adsorption sites existing on the surface of ferrihydrite, i.e., non-exchangeable sites, which are responsible for a rapid surface complex formation; and exchangeable sites for a slow build-up of surface precipitates. In the slow build-up precipitates, the As(V) surface coverage (mmol/g) exhibited a good linear relationship (R{sup 2} = 0.952) with the amount of dissolved Fe{sup 3+}. Three steps are involved during the process of surface precipitation, i.e., (1) an initial uptake of As(V) via surface complexation; (2) re-adsorption of Fe{sup 3+} leaching from ferrihydrite on the surface complex; and (3) As(V) adsorption via surface complexation again and finally forming the surface precipitate.

  16. Compact complex surfaces with geometric structures related to split quaternions

    International Nuclear Information System (INIS)

    Davidov, Johann; Grantcharov, Gueo; Mushkarov, Oleg; Yotov, Miroslav

    2012-01-01

    We study the problem of existence of geometric structures on compact complex surfaces that are related to split quaternions. These structures, called para-hypercomplex, para-hyperhermitian and para-hyperkähler, are analogs of the hypercomplex, hyperhermitian and hyperkähler structures in the definite case. We show that a compact 4-manifold carries a para-hyperkähler structure iff it has a metric of split signature together with two parallel, null, orthogonal, pointwise linearly independent vector fields. Every compact complex surface admitting a para-hyperhermitian structure has vanishing first Chern class and we show that, unlike the definite case, many of these surfaces carry infinite-dimensional families of such structures. We provide also compact examples of complex surfaces with para-hyperhermitian structures which are not locally conformally para-hyperkähler. Finally, we discuss the problem of non-existence of para-hyperhermitian structures on Inoue surfaces of type S 0 and provide a list of compact complex surfaces which could carry para-hypercomplex structures.

  17. Efficiency Evaluation of Food Waste Materials for the Removal of Metals and Metalloids from Complex Multi-Element Solutions.

    Science.gov (United States)

    Massimi, Lorenzo; Giuliano, Antonella; Astolfi, Maria Luisa; Congedo, Rossana; Masotti, Andrea; Canepari, Silvia

    2018-02-26

    Recent studies have shown the potential of food waste materials as low cost adsorbents for the removal of heavy metals and toxic elements from wastewater. However, the adsorption experiments have been performed in heterogeneous conditions, consequently it is difficult to compare the efficiency of the individual adsorbents. In this study, the adsorption capacities of 12 food waste materials were evaluated by comparing the adsorbents' efficiency for the removal of 23 elements from complex multi-element solutions, maintaining homogeneous experimental conditions. The examined materials resulted to be extremely efficient for the adsorption of many elements from synthetic multi-element solutions as well as from a heavy metal wastewater. The 12 adsorbent surfaces were analyzed by Fourier transform infrared spectroscopy and showed different types and amounts of functional groups, which demonstrated to act as adsorption active sites for various elements. By multivariate statistical computations of the obtained data, the 12 food waste materials were grouped in five clusters characterized by different elements' removal efficiency which resulted to be in correlation with the specific adsorbents' chemical structures. Banana peel, watermelon peel and grape waste resulted the least selective and the most efficient food waste materials for the removal of most of the elements.

  18. From Laser Scanning to Finite Element Analysis of Complex Buildings by Using a Semi-Automatic Procedure.

    Science.gov (United States)

    Castellazzi, Giovanni; D'Altri, Antonio Maria; Bitelli, Gabriele; Selvaggi, Ilenia; Lambertini, Alessandro

    2015-07-28

    In this paper, a new semi-automatic procedure to transform three-dimensional point clouds of complex objects to three-dimensional finite element models is presented and validated. The procedure conceives of the point cloud as a stacking of point sections. The complexity of the clouds is arbitrary, since the procedure is designed for terrestrial laser scanner surveys applied to buildings with irregular geometry, such as historical buildings. The procedure aims at solving the problems connected to the generation of finite element models of these complex structures by constructing a fine discretized geometry with a reduced amount of time and ready to be used with structural analysis. If the starting clouds represent the inner and outer surfaces of the structure, the resulting finite element model will accurately capture the whole three-dimensional structure, producing a complex solid made by voxel elements. A comparison analysis with a CAD-based model is carried out on a historical building damaged by a seismic event. The results indicate that the proposed procedure is effective and obtains comparable models in a shorter time, with an increased level of automation.

  19. Elements of complexity in subsurface modeling, exemplified with three case studies

    Energy Technology Data Exchange (ETDEWEB)

    Freedman, Vicky L. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Truex, Michael J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Rockhold, Mark [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Bacon, Diana H. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Freshley, Mark D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wellman, Dawn M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2017-04-03

    There are complexity elements to consider when applying subsurface flow and transport models to support environmental analyses. Modelers balance the benefits and costs of modeling along the spectrum of complexity, taking into account the attributes of more simple models (e.g., lower cost, faster execution, easier to explain, less mechanistic) and the attributes of more complex models (higher cost, slower execution, harder to explain, more mechanistic and technically defensible). In this paper, modeling complexity is examined with respect to considering this balance. The discussion of modeling complexity is organized into three primary elements: 1) modeling approach, 2) description of process, and 3) description of heterogeneity. Three examples are used to examine these complexity elements. Two of the examples use simulations generated from a complex model to develop simpler models for efficient use in model applications. The first example is designed to support performance evaluation of soil vapor extraction remediation in terms of groundwater protection. The second example investigates the importance of simulating different categories of geochemical reactions for carbon sequestration and selecting appropriate simplifications for use in evaluating sequestration scenarios. In the third example, the modeling history for a uranium-contaminated site demonstrates that conservative parameter estimates were inadequate surrogates for complex, critical processes and there is discussion on the selection of more appropriate model complexity for this application. All three examples highlight how complexity considerations are essential to create scientifically defensible models that achieve a balance between model simplification and complexity.

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

    DEFF Research Database (Denmark)

    Tritsaris, G. A.; Rossmeisl, J.

    2012-01-01

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

  1. Alkali-crown ether complexes at metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Thontasen, Nicha; Deng, Zhitao; Rauschenbach, Stephan [Max Planck Institute for Solid State Research, Stuttgart (Germany); Levita, Giacomo [University of Trieste, Trieste (Italy); Malinowski, Nikola [Max Planck Institute for Solid State Research, Stuttgart (Germany); Bulgarian Academy of Sciences, Sofia (Bulgaria); Kern, Klaus [Max Planck Institute for Solid State Research, Stuttgart (Germany); EPFL, Lausanne (Switzerland)

    2010-07-01

    Crown ethers are polycyclic ethers which, in solution, selectively bind cations depending on the size of the ring cavity. The study of a single host-guest complex is highly desirable in order to reveal the characteristics of these specific interactions at the atomic scale. Such detailed investigation is possible at the surface where high resolution imaging tools like scanning tunneling microscopy (STM) can be applied. Here, electrospray ion beam deposition (ES-IBD) is employed for the deposition of Dibenzo-24-crown-8 (DB24C8)-H{sup +}, -Na{sup +} and -Cs{sup +} complexes on a solid surface in ultrahigh vacuum (UHV). Where other deposition techniques have not been successful, this deposition technique combines the advantages of solution based preparation of the complex ions with a highly clean and controlled deposition in UHV. Single molecular structures and the cation-binding of DB24C8 at the surface are studied in situ by STM and MALDI-MS (matrix assisted laser desorption ionization mass spectrometry). The internal structure of the complex, i.e. ring and cavity, is observable only when alkali cations are incorporated. The BD24C8-H{sup +} complex in contrast appears as a compact feature. This result is in good agreement with theoretical models based on density functional theory calculations.

  2. Efficiency Evaluation of Food Waste Materials for the Removal of Metals and Metalloids from Complex Multi-Element Solutions

    Science.gov (United States)

    Giuliano, Antonella; Astolfi, Maria Luisa; Congedo, Rossana; Masotti, Andrea; Canepari, Silvia

    2018-01-01

    Recent studies have shown the potential of food waste materials as low cost adsorbents for the removal of heavy metals and toxic elements from wastewater. However, the adsorption experiments have been performed in heterogeneous conditions, consequently it is difficult to compare the efficiency of the individual adsorbents. In this study, the adsorption capacities of 12 food waste materials were evaluated by comparing the adsorbents’ efficiency for the removal of 23 elements from complex multi-element solutions, maintaining homogeneous experimental conditions. The examined materials resulted to be extremely efficient for the adsorption of many elements from synthetic multi-element solutions as well as from a heavy metal wastewater. The 12 adsorbent surfaces were analyzed by Fourier transform infrared spectroscopy and showed different types and amounts of functional groups, which demonstrated to act as adsorption active sites for various elements. By multivariate statistical computations of the obtained data, the 12 food waste materials were grouped in five clusters characterized by different elements’ removal efficiency which resulted to be in correlation with the specific adsorbents’ chemical structures. Banana peel, watermelon peel and grape waste resulted the least selective and the most efficient food waste materials for the removal of most of the elements. PMID:29495363

  3. Efficiency Evaluation of Food Waste Materials for the Removal of Metals and Metalloids from Complex Multi-Element Solutions

    Directory of Open Access Journals (Sweden)

    Lorenzo Massimi

    2018-02-01

    Full Text Available Recent studies have shown the potential of food waste materials as low cost adsorbents for the removal of heavy metals and toxic elements from wastewater. However, the adsorption experiments have been performed in heterogeneous conditions, consequently it is difficult to compare the efficiency of the individual adsorbents. In this study, the adsorption capacities of 12 food waste materials were evaluated by comparing the adsorbents’ efficiency for the removal of 23 elements from complex multi-element solutions, maintaining homogeneous experimental conditions. The examined materials resulted to be extremely efficient for the adsorption of many elements from synthetic multi-element solutions as well as from a heavy metal wastewater. The 12 adsorbent surfaces were analyzed by Fourier transform infrared spectroscopy and showed different types and amounts of functional groups, which demonstrated to act as adsorption active sites for various elements. By multivariate statistical computations of the obtained data, the 12 food waste materials were grouped in five clusters characterized by different elements’ removal efficiency which resulted to be in correlation with the specific adsorbents’ chemical structures. Banana peel, watermelon peel and grape waste resulted the least selective and the most efficient food waste materials for the removal of most of the elements.

  4. Photoelectrochemical etching of gallium nitride surface by complexation dissolution mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Miao-Rong [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 215123 Suzhou (China); University of Chinese Academy of Sciences, 100049 Beijing (China); Hou, Fei; Wang, Zu-Gang; Zhang, Shao-Hui [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 215123 Suzhou (China); Changchun University of Science and Technology, 130022 Changchun (China); Pan, Ge-Bo, E-mail: gbpan2008@sinano.ac.cn [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 215123 Suzhou (China)

    2017-07-15

    Graphical abstract: GaN surface was etched by 0.3 M EDTA-2Na. The proposed complexation dissolution mechanism can be applicable to almost all neutral etchants under the prerequisite of strong light and electric field. - Highlights: • GaN surface was etched by EDTA-2Na. • GaN may be dissolved into EDTA-2Na by forming Ga–EDTA complex. • We propose the complexation dissolution mechanism for the first time. - Abstract: Gallium nitride (GaN) surface was etched by 0.3 M ethylenediamine tetraacetic acid disodium (EDTA-2Na) via photoelectrochemical etching technique. SEM images reveal the etched GaN surface becomes rough and irregular. The pore density is up to 1.9 × 10{sup 9} per square centimeter after simple acid post-treatment. The difference of XPS spectra of Ga 3d, N 1s and O 1s between the non-etched and freshly etched GaN surfaces can be attributed to the formation of Ga–EDTA complex at the etching interface between GaN and EDTA-2Na. The proposed complexation dissolution mechanism can be broadly applicable to almost all neutral etchants under the prerequisite of strong light and electric field. From the point of view of environment, safety and energy, EDTA-2Na has obvious advantages over conventionally corrosive etchants. Moreover, as the further and deeper study of such nearly neutral etchants, GaN etching technology has better application prospect in photoelectric micro-device fabrication.

  5. Architectural elements and bounding surfaces in fluvial deposits: anatomy of the Kayenta formation (lower jurassic), Southwest Colorado

    Science.gov (United States)

    Miall, Andrew D.

    1988-03-01

    Three well-exposed outcrops in the Kayenta Formation (Lower Jurassic), near Dove Creek in southwestern Colorado, were studied using lateral profiles, in order to test recent regarding architectural-element analysis and the classification and interpretation of internal bounding surfaces. Examination of bounding surfaces within and between elements in the Kayenta outcrops raises problems in applying the three-fold classification of Allen (1983). Enlarging this classification to a six-fold hierarchy permits the discrimination of surfaces intermediate between Allen's second- and third-order types, corresponding to the upper bounding surfaces of macroforms, and internal erosional "reactivation" surfaces within the macroforms. Examples of the first five types of surface occur in the Kayenta outcrops at Dove Creek. The new classifications is offered as a general solution to the problem of description of complex, three-dimensional fluvial sandstone bodies. The Kayenta Formation at Dove Creek consists of a multistorey sandstone body, including the deposits of lateral- and downstream-accreted macroforms. The storeys show no internal cyclicity, neither within individual elements nor through the overall vertical thickness of the formation. Low paleocurrent variance indicates low sinuosity flow, whereas macroform geometry and orientation suggest low to moderate sinuosity. The many internal minor erosion surfaces draped with mud and followed by intraclast breccias imply frequent rapid stage fluctuation, consistent with variable (seasonal? monsonal? ephemmeral?) flow. The results suggest a fluvial architecture similar to that of the South Saskatchewan River, through with a three-dimensional geometry unlike that interpreted from surface studies of that river.

  6. Preparation of new phthalocyanine complexes of some rare-earth elements

    International Nuclear Information System (INIS)

    Sugimoto, Hiroshi; Higashi, Teruaki; Mori, Masayasu

    1982-01-01

    The reaction of tris(1,3-diphenyl-1,3-propanedionato) complexes of heavier rare-earth elements, M 3+ (dbm) 3 and lithium phthalocyaninato (2-), Li 2 (pc) gave two types of new stable phthalocyanine complexes, [M 3+ (pc)(dbm)(dbmH)] and [M 3+ (pc)(dbm)] depending on the solvents used for the preparation. The structure of both types of complexes are tentatively proposed. (author)

  7. HIFU scattering by the ribs: constrained optimisation with a complex surface impedance boundary condition

    Science.gov (United States)

    Gélat, P.; ter Haar, G.; Saffari, N.

    2014-04-01

    High intensity focused ultrasound (HIFU) enables highly localised, non-invasive tissue ablation and its efficacy has been demonstrated in the treatment of a range of cancers, including those of the kidney, prostate and breast. HIFU offers the ability to treat deep-seated tumours locally, and potentially bears fewer side effects than more established treatment modalities such as resection, chemotherapy and ionising radiation. There remains however a number of significant challenges which currently hinder its widespread clinical application. One of these challenges is the need to transmit sufficient energy through the ribcage to ablate tissue at the required foci whilst minimising the formation of side lobes and sparing healthy tissue. Ribs both absorb and reflect ultrasound strongly. This sometimes results in overheating of bone and overlying tissue during treatment, leading to skin burns. Successful treatment of a patient with tumours in the upper abdomen therefore requires a thorough understanding of the way acoustic and thermal energy is deposited. Previously, a boundary element (BE) approach based on a Generalised Minimal Residual (GMRES) implementation of the Burton-Miller formulation was developed to predict the field of a multi-element HIFU array scattered by human ribs, the topology of which was obtained from CT scan data [1]. Dissipative mechanisms inside the propagating medium have since been implemented, together with a complex surface impedance condition at the surface of the ribs. A reformulation of the boundary element equations as a constrained optimisation problem was carried out to determine the complex surface velocities of a multi-element HIFU array which generated the acoustic pressure field that best fitted a required acoustic pressure distribution in a least-squares sense. This was done whilst ensuring that an acoustic dose rate parameter at the surface of the ribs was kept below a specified threshold. The methodology was tested at an

  8. An extended validation of the last generation of particle finite element method for free surface flows

    Science.gov (United States)

    Gimenez, Juan M.; González, Leo M.

    2015-03-01

    In this paper, a new generation of the particle method known as Particle Finite Element Method (PFEM), which combines convective particle movement and a fixed mesh resolution, is applied to free surface flows. This interesting variant, previously described in the literature as PFEM-2, is able to use larger time steps when compared to other similar numerical tools which implies shorter computational times while maintaining the accuracy of the computation. PFEM-2 has already been extended to free surface problems, being the main topic of this paper a deep validation of this methodology for a wider range of flows. To accomplish this task, different improved versions of discontinuous and continuous enriched basis functions for the pressure field have been developed to capture the free surface dynamics without artificial diffusion or undesired numerical effects when different density ratios are involved. A collection of problems has been carefully selected such that a wide variety of Froude numbers, density ratios and dominant dissipative cases are reported with the intention of presenting a general methodology, not restricted to a particular range of parameters, and capable of using large time-steps. The results of the different free-surface problems solved, which include: Rayleigh-Taylor instability, sloshing problems, viscous standing waves and the dam break problem, are compared to well validated numerical alternatives or experimental measurements obtaining accurate approximations for such complex flows.

  9. Finite Element Method Analysis of An Out Flow With Free Surface In Transition Zones

    Science.gov (United States)

    Saoula, R. Iddir S.; Mokhtar, K. Ait

    The object of this work is to present this part of the fluid mechanics that relates to out-flows of the fluid to big speeds in transitions. Results usually gotten by the classic processes can only have a qualitative aspect. The method fluently used for the count of these out-flows to big speeds is the one of characteristics, this approach remains interesting so much that doesn't appear within the out-flow of intersections of shock waves, as well as of reflections of these. In the simple geometry case, the method of finite differences satisfying result, But when the complexity of this geometry imposes itself, it is the method of finite elements that is proposed to solve this type of prob- lem, in particular for problems Trans critic. The goal of our work is to analyse free surface flows in channels no prismatic has oblong transverse section in zone of tran- sition. (Convergent, divergent). The basic mathematical model of this study is Saint Venant derivatives partial equations. To solve these equations we use the finite ele- ment method, the element of reference is the triangular element with 6 nodes which are quadratic in speed and linear in height (pressure). Our results and their obtains by others are very close to experimental results.

  10. Attempt to generalize fractional-order electric elements to complex-order ones

    Science.gov (United States)

    Si, Gangquan; Diao, Lijie; Zhu, Jianwei; Lei, Yuhang; Zhang, Yanbin

    2017-06-01

    The complex derivative {D}α +/- {{j}β }, with α, β \\in R+ is a generalization of the concept of integer derivative, where α=1, β=0. Fractional-order electric elements and circuits are becoming more and more attractive. In this paper, the complex-order electric elements concept is proposed for the first time, and the complex-order elements are modeled and analyzed. Some interesting phenomena are found that the real part of the order affects the phase of output signal, and the imaginary part affects the amplitude for both the complex-order capacitor and complex-order memristor. More interesting is that the complex-order capacitor can do well at the time of fitting electrochemistry impedance spectra. The complex-order memristor is also analyzed. The area inside the hysteresis loops increases with the increasing of the imaginary part of the order and decreases with the increasing of the real part. Some complex case of complex-order memristors hysteresis loops are analyzed at last, whose loop has touching points beyond the origin of the coordinate system.

  11. Extracellular Polymeric Substances Govern the Surface Charge of Biogenic Elemental Selenium Nanoparticles

    KAUST Repository

    Jain, Rohan

    2015-02-03

    © 2014 American Chemical Society. The origin of the organic layer covering colloidal biogenic elemental selenium nanoparticles (BioSeNPs) is not known, particularly in the case when they are synthesized by complex microbial communities. This study investigated the presence of extracellular polymeric substances (EPS) on BioSeNPs. The role of EPS in capping the extracellularly available BioSeNPs was also examined. Fourier transform infrared (FT-IR) spectroscopy and colorimetric measurements confirmed the presence of functional groups characteristic of proteins and carbohydrates on the BioSeNPs, suggesting the presence of EPS. Chemical synthesis of elemental selenium nanoparticles in the presence of EPS, extracted from selenite fed anaerobic granular sludge, yielded stable colloidal spherical selenium nanoparticles. Furthermore, extracted EPS, BioSeNPs, and chemically synthesized EPS-capped selenium nanoparticles had similar surface properties, as shown by ζ-potential versus pH profiles and isoelectric point measurements. This study shows that the EPS of anaerobic granular sludge form the organic layer present on the BioSeNPs synthesized by these granules. The EPS also govern the surface charge of these BioSeNPs, thereby contributing to their colloidal properties, hence affecting their fate in the environment and the efficiency of bioremediation technologies.

  12. Surface complexation modeling of zinc sorption onto ferrihydrite.

    Science.gov (United States)

    Dyer, James A; Trivedi, Paras; Scrivner, Noel C; Sparks, Donald L

    2004-02-01

    A previous study involving lead(II) [Pb(II)] sorption onto ferrihydrite over a wide range of conditions highlighted the advantages of combining molecular- and macroscopic-scale investigations with surface complexation modeling to predict Pb(II) speciation and partitioning in aqueous systems. In this work, an extensive collection of new macroscopic and spectroscopic data was used to assess the ability of the modified triple-layer model (TLM) to predict single-solute zinc(II) [Zn(II)] sorption onto 2-line ferrihydrite in NaNO(3) solutions as a function of pH, ionic strength, and concentration. Regression of constant-pH isotherm data, together with potentiometric titration and pH edge data, was a much more rigorous test of the modified TLM than fitting pH edge data alone. When coupled with valuable input from spectroscopic analyses, good fits of the isotherm data were obtained with a one-species, one-Zn-sorption-site model using the bidentate-mononuclear surface complex, (triple bond FeO)(2)Zn; however, surprisingly, both the density of Zn(II) sorption sites and the value of the best-fit equilibrium "constant" for the bidentate-mononuclear complex had to be adjusted with pH to adequately fit the isotherm data. Although spectroscopy provided some evidence for multinuclear surface complex formation at surface loadings approaching site saturation at pH >/=6.5, the assumption of a bidentate-mononuclear surface complex provided acceptable fits of the sorption data over the entire range of conditions studied. Regressing edge data in the absence of isotherm and spectroscopic data resulted in a fair number of surface-species/site-type combinations that provided acceptable fits of the edge data, but unacceptable fits of the isotherm data. A linear relationship between logK((triple bond FeO)2Zn) and pH was found, given by logK((triple bond FeO)2Znat1g/l)=2.058 (pH)-6.131. In addition, a surface activity coefficient term was introduced to the model to reduce the ionic strength

  13. Spectral and thermal behaviours of rare earth element complexes with 3,5-dimethoxybenzoic acid

    Directory of Open Access Journals (Sweden)

    JANUSZ CHRUŚCIEL

    2003-10-01

    Full Text Available The conditions for the formation of rare earth element 3,5-dimethytoxybenzoates were studied and their quantitative composition and solubilities in water at 293 K were determined. The complexes are anhydrous or hydrated salts and their solubilities are of the orders of 10-5 – 10-4 mol dm-3. Their FTIR, FIR and X-ray spectra were recorded. The compounds were also characterized by thermogravimetric studies in air and nitrogen atmospheres and by magnetic measurements. All complexes are crystalline compounds. The carboxylate group in these complexes is a bidentate, chelating ligand. On heating in air to 1173 K, the 3,5-dimethoxybenzoates of rare earth elements decompose in various ways. The hydrated complexes first dehydrate to form anhydrous salts which then decompose in air to the oxides of the respective metals while in nitrogen to mixtures of carbon and oxides of the respective metals. The complexes are more stable in air than in nitrogen.

  14. Characterization of surface complexes in enhanced Raman scattering

    International Nuclear Information System (INIS)

    Roy, D.; Furtak, T.E.

    1984-01-01

    An indicator molecule, para-nitrosodimethylanaline (p-NDMA), has been used to study the chemical nature of surface complexes involving the active site for SERS in the electrochemical environment. We present evidence for positively charged Ag atoms stabilized by coadsorbed Cl - ions as the primary sites which are produced during the oxidation reduction cycle treatment of an Ag electrode. Depending on the relative number of Cl - ions which influence the Ag site the active site demonstrates a greater or lesser electron accepting character toward p-NDMA. This character is influenced by the applied voltage and by the presence of Tl + ions in the bulk of the solution near the surface. As in previously studied systems p-NDMA/Cl - /Ag complexes demonstrate charge transfer excitation which in this case is from the p-NDMA to the Ag site. These results further solidify the importance of complex formation in electrochemical SERS and suggest that caution should be applied when using SERS as a quantitative measure of surface coverage

  15. Theory of the particle matrix elements for Helium atom scattering in surfaces

    International Nuclear Information System (INIS)

    Khater, A.; Toennies, J.P.

    2000-01-01

    Full text.A brief review is presented for the recent development of the theory of the particle transition matrix elements, basic to the cross section for Helium and inert particle scattering at thermal energies in solid surfaces. the Jackson and Mott matrix elements are presented and discussed for surface scattering processes, habitually classified as elastic and inelastic. Modified transition matrix elements, introduced originally to account for the cut-off effects, are presented in a direct and simple manner. the Debye-Waller factor is introduced and discussed. A recent calculation for the particle transition matrix elements is presented for the specular and inelastic transition matrix elements and the corresponding inelastic scattering cross section is compared in detail to experimental data. the specular and inelastic transition matrix elements are found to be intrinsically similar owing to the intermediate role of a proposed virtual particle squeezed state near the surface

  16. Self-Organization during Friction in Complex Surface Engineered Tribosystems

    Directory of Open Access Journals (Sweden)

    Ben D. Beake

    2010-02-01

    Full Text Available Self-organization during friction in complex surface engineered tribosystems is investigated. The probability of self-organization in these complex tribosystems is studied on the basis of the theoretical concepts of irreversible thermodynamics. It is shown that a higher number of interrelated processes within the system result in an increased probability of self-organization. The results of this thermodynamic model are confirmed by the investigation of the wear performance of a novel Ti0.2Al0.55Cr0.2Si0.03Y0.02N/Ti0.25Al0.65Cr0.1N (PVD coating with complex nano-multilayered structure under extreme tribological conditions of dry high-speed end milling of hardened H13 tool steel.

  17. Implementation and applications of a finite-element model for the contact between rough surfaces

    DEFF Research Database (Denmark)

    Poulios, Konstantinos; Klit, Peder

    2013-01-01

    Due to the rough nature of real mechanical surfaces, the contact between elastic bodies occurs at several size-scales. Statistical and fractal contact models can take a wide range of roughness wavelengths into account, without additional computational cost. However, deterministic models are more ...... in the examples. Among the presented results one can find the distribution of the contact pressure at the interface and diagrams of the real area of contact as a function of the nominal contact pressure. © 2013 Elsevier B.V.......Due to the rough nature of real mechanical surfaces, the contact between elastic bodies occurs at several size-scales. Statistical and fractal contact models can take a wide range of roughness wavelengths into account, without additional computational cost. However, deterministic models are more...... straightforward to understand and easier to extend to more complex cases like contacting bodies that demonstrate elasto-plastic behavior. This paper presents a finite-element model for studying the frictionless contact between nominally flat rough surfaces. Apart from a description of the model implementation...

  18. Studies of the source complex behaviour and of the ultrasound radiation of contact flexible multi-element transducers; Etudes du comportement complexe de source et du rayonnement ultrasonore des traducteurs multi-elements flexibles au contact

    Energy Technology Data Exchange (ETDEWEB)

    Amory, V

    2007-12-15

    This work deals with the ultrasonic nondestructive testing of parts with complex geometries using soft multi-element sensors. The different types of contact control configurations are presented first. Then, the difficulties encountered with conventional contact transducers are explained and the multi-element piezoelectric transducers technology, developed to meet these difficulties, is presented. The second chapter presents the results of finite-element calculations showing the complexity of a transducer in a condition of testing utilization. In a same configuration, the radiated far field calculated by finite-elements is compared to the measurement in order to validate the way the source behaviour is calculated. However, despite the efficiency of the finite-elements simulation, this tool is numerically too costly and cannot be used to optimize a full multi-element transducer. Therefore, a realistic source model is built and implemented in a radiation code based on high-frequency asymptotic approximations where only L and T volume waves are calculated. The incapacity of this model to reproduce the behaviour of T waves in some directions of propagation has led to give a particular attention to the fore-waves, neglected in the radiation calculation. Chapter 3 treats of the building of an exact radiation model taking into consideration the fore-waves contribution emitted by a contact transducer exerting a random space-time distribution constraint at the surface of the considered medium. A radiation model, based on the calculation of exact Green functions of the Lamb problem is proposed. The exact model is particularly interesting in the case of sensor geometries with a long length with respect to other dimensions (2D case). Field calculation results are shown for an element of the matrix network (3D case) and for a linear element (2D case). A study of different existing approached models is carried out as well. The last chapter presents some results of the field

  19. Study of alkaline-earth element complexes in anhydrous acetic acid

    International Nuclear Information System (INIS)

    Petit, N.

    1968-10-01

    We have studied the complexes of alkaline-earth elements in anhydrous acetic acid. Using glass-electrode potentiometry we have studied the titration of alkaline earth acetates with perchloric acid which is the strongest acid in anhydrous acetic acid. These titrations have shown that the basic strength of these acetates increases as follows: Mg 4 ); the mixed acetate-acid sulfate complex of barium: Ba (OAc)(HSO 4 ); the mixed acetate-chloride of barium: Ba (OAc)(Cl). (author) [fr

  20. Trace elements in the sea surface microlayer: rapid responses to changes in aerosol deposition

    Directory of Open Access Journals (Sweden)

    Alina M. Ebling

    2017-08-01

    Full Text Available Natural and anthropogenic aerosols are a significant source of trace elements to oligotrophic ocean surface waters, where they provide episodic pulses of limiting micronutrients for the microbial community. However, little is known about the fate of trace elements at the air-sea interface, i.e. the sea surface microlayer. In this study, samples of aerosols, sea surface microlayer, and underlying water column were collected in the Florida Keys during a dusty season (July 2014 and non-dusty season (May 2015 and analyzed for the dissolved and particulate elements Al, Fe, Ni, Cu, Zn, and Pb. Microlayer samples were collected using a cylinder of ultra-pure SiO2 (quartz glass, a novel adaptation of the glass plate technique. A significant dust deposition event occurred during the 2014 sampling period which resulted in elevated concentrations of trace elements in the microlayer. Residence times in the microlayer from this event ranged from 12 to 94 minutes for dissolved trace elements and from 1.3 to 3.4 minutes for particulate trace elements. These residence times are potentially long enough for the atmospherically derived trace elements to undergo chemical and biological alterations within the microlayer. Characterizing the trace element distributions within the three regimes is an important step towards our overall goals of understanding the rates and mechanisms of the solubilization of trace elements following aeolian dust deposition and how this might affect microorganisms in surface waters.

  1. Studies of the source complex behaviour and of the ultrasound radiation of contact flexible multi-element transducers

    International Nuclear Information System (INIS)

    Amory, V.

    2007-12-01

    This work deals with the ultrasonic nondestructive testing of parts with complex geometries using soft multi-element sensors. The different types of contact control configurations are presented first. Then, the difficulties encountered with conventional contact transducers are explained and the multi-element piezoelectric transducers technology, developed to meet these difficulties, is presented. The second chapter presents the results of finite-element calculations showing the complexity of a transducer in a condition of testing utilization. In a same configuration, the radiated far field calculated by finite-elements is compared to the measurement in order to validate the way the source behaviour is calculated. However, despite the efficiency of the finite-elements simulation, this tool is numerically too costly and cannot be used to optimize a full multi-element transducer. Therefore, a realistic source model is built and implemented in a radiation code based on high-frequency asymptotic approximations where only L and T volume waves are calculated. The incapacity of this model to reproduce the behaviour of T waves in some directions of propagation has led to give a particular attention to the fore-waves, neglected in the radiation calculation. Chapter 3 treats of the building of an exact radiation model taking into consideration the fore-waves contribution emitted by a contact transducer exerting a random space-time distribution constraint at the surface of the considered medium. A radiation model, based on the calculation of exact Green functions of the Lamb problem is proposed. The exact model is particularly interesting in the case of sensor geometries with a long length with respect to other dimensions (2D case). Field calculation results are shown for an element of the matrix network (3D case) and for a linear element (2D case). A study of different existing approached models is carried out as well. The last chapter presents some results of the field

  2. Determination of the stability constants for the complexes of rare-earth elements and tetracycline

    International Nuclear Information System (INIS)

    Saiki, M.; Lima, F.W.

    1977-01-01

    Stability constants for the lanthanide elements complexes with tetracycline were determined by the methods of average number of ligands, the two parameters and by weighted least squares. The technique of solvent extraction was applied to obtain the values of the parameters required for the determination of the constants [pt

  3. On dependence of stability of lanthanide(3) complexes with coloured ligands on the element nature

    International Nuclear Information System (INIS)

    Poluehktov, N.S.; Meshkova, S.B.; Rusakova, N.V.

    1984-01-01

    The change in the colour intensity of Ln(3) complexes with coloured ligands (methyl thymol blue, glycine cresol red, stilbazo, glycine thymol blue, methyl ortanyl S, ortanyl B, phthalexone S, semiphthalexone S, cresolphtalexone, sulfarsazen) in the natural series of lanthanoids is considered. A correlation equation is suggested that permits to describe the relative colour intensity (quenching molar coefficients, stability constants) of complexes in the series of lanthanide(3) ions versus the number of f-electrons, spin and orbital quantum numbers of the ground states. Using the ratio obtained it is possible to calculate the values of appropriate functions of complexes of elements for which such data are not available

  4. Dependence of stability of lanthanide(3) complexes with coloured ligands on the element nature

    Energy Technology Data Exchange (ETDEWEB)

    Poluehktov, N S; Meshkova, S B; Rusakova, N V [AN Ukrainskoj SSR, Odessa. Fiziko-Khimicheskij Inst.

    1984-07-01

    The change in the colour intensity of Ln(3) complexes with coloured ligands (methyl thymol blue, glycine cresol red, stilbazo, glycine thymol blue, methyl ortanyl S, ortanyl B, phthalexone S, semiphthalexone S, cresolphtalexone, sulfarsazen) in the natural series of lanthanoids is considered. A correlation equation is suggested that permits to describe the relative colour intensity (quenching molar coefficients, stability constants) of complexes in the series of lanthanide(3) ions versus the number of f-electrons, spin and orbital quantum numbers of the ground states. Using the ratio obtained it is possible to calculate the values of appropriate functions of complexes of elements for which such data are not available.

  5. Constraining the Surface Energy Balance of Snow in Complex Terrain

    Science.gov (United States)

    Lapo, Karl E.

    Physically-based snow models form the basis of our understanding of current and future water and energy cycles, especially in mountainous terrain. These models are poorly constrained and widely diverge from each other, demonstrating a poor understanding of the surface energy balance. This research aims to improve our understanding of the surface energy balance in regions of complex terrain by improving our confidence in existing observations and improving our knowledge of remotely sensed irradiances (Chapter 1), critically analyzing the representation of boundary layer physics within land models (Chapter 2), and utilizing relatively novel observations to in the diagnoses of model performance (Chapter 3). This research has improved the understanding of the literal and metaphorical boundary between the atmosphere and land surface. Solar irradiances are difficult to observe in regions of complex terrain, as observations are subject to harsh conditions not found in other environments. Quality control methods were developed to handle these unique conditions. These quality control methods facilitated an analysis of estimated solar irradiances over mountainous environments. Errors in the estimated solar irradiance are caused by misrepresenting the effect of clouds over regions of topography and regularly exceed the range of observational uncertainty (up to 80Wm -2) in all regions examined. Uncertainty in the solar irradiance estimates were especially pronounced when averaging over high-elevation basins, with monthly differences between estimates up to 80Wm-2. These findings can inform the selection of a method for estimating the solar irradiance and suggest several avenues of future research for improving existing methods. Further research probed the relationship between the land surface and atmosphere as it pertains to the stable boundary layers that commonly form over snow-covered surfaces. Stable conditions are difficult to represent, especially for low wind speed

  6. Energetic Surface Smoothing of Complex Metal-Oxide Thin Films

    International Nuclear Information System (INIS)

    Willmott, P.R.; Herger, R.; Schlepuetz, C.M.; Martoccia, D.; Patterson, B.D.

    2006-01-01

    A novel energetic smoothing mechanism in the growth of complex metal-oxide thin films is reported from in situ kinetic studies of pulsed laser deposition of La 1-x Sr x MnO 3 on SrTiO 3 , using x-ray reflectivity. Below 50% monolayer coverage, prompt insertion of energetic impinging species into small-diameter islands causes them to break up to form daughter islands. This smoothing mechanism therefore inhibits the formation of large-diameter 2D islands and the seeding of 3D growth. Above 50% coverage, islands begin to coalesce and their breakup is thereby suppressed. The energy of the incident flux is instead rechanneled into enhanced surface diffusion, which leads to an increase in the effective surface temperature of ΔT≅500 K. These results have important implications on optimal conditions for nanoscale device fabrication using these materials

  7. Nanofluidic structures with complex three-dimensional surfaces

    International Nuclear Information System (INIS)

    Stavis, Samuel M; Gaitan, Michael; Strychalski, Elizabeth A

    2009-01-01

    Nanofluidic devices have typically explored a design space of patterns limited by a single nanoscale structure depth. A method is presented here for fabricating nanofluidic structures with complex three-dimensional (3D) surfaces, utilizing a single layer of grayscale photolithography and standard integrated circuit manufacturing tools. This method is applied to construct nanofluidic devices with numerous (30) structure depths controlled from ∼10 to ∼620 nm with an average standard deviation of 1 cm. A prototype 3D nanofluidic device is demonstrated that implements size exclusion of rigid nanoparticles and variable nanoscale confinement and deformation of biomolecules.

  8. Zinc surface complexes on birnessite: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Kideok D.; Refson, Keith; Sposito, Garrison

    2009-01-05

    Biogeochemical cycling of zinc is strongly influenced by sorption on birnessite minerals (layer-type MnO2), which are found in diverse terrestrial and aquatic environments. Zinc has been observed to form both tetrahedral (Zn{sup IV}) and octahedral (Zn{sup VI}) triple-corner-sharing surface complexes (TCS) at Mn(IV) vacancy sites in hexagonal birnessite. The octahedral complex is expected to be similar to that of Zn in the Mn oxide mineral, chalcophanite (ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O), but the reason for the occurrence of the four-coordinate Zn surface species remains unclear. We address this issue computationally using spin-polarized Density Functional Theory (DFT) to examine the Zn{sub IV}-TCS and Zn{sup VI}-TCS species. Structural parameters obtained by DFT geometry optimization were in excellent agreement with available experimental data on Zn-birnessites. Total energy, magnetic moments, and electron-overlap populations obtained by DFT for isolated Zn{sup IV}-TCS revealed that this species is stable in birnessite without a need for Mn(III) substitution in the octahedral sheet and that it is more effective in reducing undersaturation of surface O at a Mn vacancy than is Zn{sub VI}-TCS. Comparison between geometry-optimized ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O (chalcophanite) and the hypothetical monohydrate mineral, ZnMn{sub 3}O{sub 7} {center_dot} H{sub 2}O, which contains only tetrahedral Zn, showed that the hydration state of Zn significantly affects birnessite structural stability. Finally, our study also revealed that, relative to their positions in an ideal vacancy-free MnO{sub 2}, Mn nearest to Zn in a TCS surface complex move toward the vacancy by 0.08-0.11 {angstrom}, while surface O bordering the vacancy move away from it by 0.16-0.21 {angstrom}, in agreement with recent X-ray absorption spectroscopic analyses.

  9. Sources and distribution of yttrium and rare earth elements in surface sediments from Tagus estuary, Portugal.

    Science.gov (United States)

    Brito, Pedro; Prego, Ricardo; Mil-Homens, Mário; Caçador, Isabel; Caetano, Miguel

    2018-04-15

    The distribution and sources of yttrium and rare-earth elements (YREE) in surface sediments were studied on 78 samples collected in the Tagus estuary (SW Portugal, SW Europe). Yttrium and total REE contents ranged from 2.4 to 32mg·kg -1 and 18 to 210mg·kg -1 , respectively, and exhibited significant correlations with sediment grain-size, Al, Fe, Mg and Mn, suggesting a preferential association to fine-grained material (e.g. aluminosilicates but also Al hydroxides and Fe oxyhydroxides). The PAAS (Post-Archean Australian Shale) normalized patterns display three distinct YREE fractionation pattern groups along the Tagus estuary: a first group, characterized by medium to coarse-grained material, a depleted and almost flat PAAS-normalized pattern, with a positive anomaly of Eu, representing one of the lithogenic components; a second group, characterized mainly by fine-grained sediment, with higher shale-normalized ratios and an enrichment of LREE relative to HREE, associated with waste water treatment plant (WWTP) outfalls, located in the northern margin; and, a third group, of fine-grained material, marked by a significant enrichment of Y, a depletion of Ce and an enrichment of HREE over LREE, located near an inactive chemical-industrial complex (e.g. pyrite roast plant, chemical and phosphorous fertilizer industries), in the southern margin. The data allow the quantification of the YREE contents and its spatial distribution in the surface sediments of the Tagus estuary, identifying the main potential sources and confirming the use of rare earth elements as tracers of anthropogenic activities in highly hydrodynamic estuaries. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Global observations and modeling of atmosphere-surface exchange of elemental mercury: a critical review

    Science.gov (United States)

    Zhu, Wei; Lin, Che-Jen; Wang, Xun; Sommar, Jonas; Fu, Xuewu; Feng, Xinbin

    2016-04-01

    Reliable quantification of air-surface fluxes of elemental Hg vapor (Hg0) is crucial for understanding mercury (Hg) global biogeochemical cycles. There have been extensive measurements and modeling efforts devoted to estimating the exchange fluxes between the atmosphere and various surfaces (e.g., soil, canopies, water, snow, etc.) in the past three decades. However, large uncertainties remain due to the complexity of Hg0 bidirectional exchange, limitations of flux quantification techniques and challenges in model parameterization. In this study, we provide a critical review on the state of science in the atmosphere-surface exchange of Hg0. Specifically, the advancement of flux quantification techniques, mechanisms in driving the air-surface Hg exchange and modeling efforts are presented. Due to the semi-volatile nature of Hg0 and redox transformation of Hg in environmental media, Hg deposition and evasion are influenced by multiple environmental variables including seasonality, vegetative coverage and its life cycle, temperature, light, moisture, atmospheric turbulence and the presence of reactants (e.g., O3, radicals, etc.). However, the effects of these processes on flux have not been fundamentally and quantitatively determined, which limits the accuracy of flux modeling. We compile an up-to-date global observational flux database and discuss the implication of flux data on the global Hg budget. Mean Hg0 fluxes obtained by micrometeorological measurements do not appear to be significantly greater than the fluxes measured by dynamic flux chamber methods over unpolluted surfaces (p = 0.16, one-tailed, Mann-Whitney U test). The spatiotemporal coverage of existing Hg0 flux measurements is highly heterogeneous with large data gaps existing in multiple continents (Africa, South Asia, Middle East, South America and Australia). The magnitude of the evasion flux is strongly enhanced by human activities, particularly at contaminated sites. Hg0 flux observations in East

  11. Global observations and modeling of atmosphere–surface exchange of elemental mercury: a critical review

    Directory of Open Access Journals (Sweden)

    W. Zhu

    2016-04-01

    Full Text Available Reliable quantification of air–surface fluxes of elemental Hg vapor (Hg0 is crucial for understanding mercury (Hg global biogeochemical cycles. There have been extensive measurements and modeling efforts devoted to estimating the exchange fluxes between the atmosphere and various surfaces (e.g., soil, canopies, water, snow, etc. in the past three decades. However, large uncertainties remain due to the complexity of Hg0 bidirectional exchange, limitations of flux quantification techniques and challenges in model parameterization. In this study, we provide a critical review on the state of science in the atmosphere–surface exchange of Hg0. Specifically, the advancement of flux quantification techniques, mechanisms in driving the air–surface Hg exchange and modeling efforts are presented. Due to the semi-volatile nature of Hg0 and redox transformation of Hg in environmental media, Hg deposition and evasion are influenced by multiple environmental variables including seasonality, vegetative coverage and its life cycle, temperature, light, moisture, atmospheric turbulence and the presence of reactants (e.g., O3, radicals, etc.. However, the effects of these processes on flux have not been fundamentally and quantitatively determined, which limits the accuracy of flux modeling. We compile an up-to-date global observational flux database and discuss the implication of flux data on the global Hg budget. Mean Hg0 fluxes obtained by micrometeorological measurements do not appear to be significantly greater than the fluxes measured by dynamic flux chamber methods over unpolluted surfaces (p = 0.16, one-tailed, Mann–Whitney U test. The spatiotemporal coverage of existing Hg0 flux measurements is highly heterogeneous with large data gaps existing in multiple continents (Africa, South Asia, Middle East, South America and Australia. The magnitude of the evasion flux is strongly enhanced by human activities, particularly at contaminated sites. Hg0

  12. Structure-aided prediction of mammalian transcription factor complexes in conserved non-coding elements

    KAUST Repository

    Guturu, H.

    2013-11-11

    Mapping the DNA-binding preferences of transcription factor (TF) complexes is critical for deciphering the functions of cis-regulatory elements. Here, we developed a computational method that compares co-occurring motif spacings in conserved versus unconserved regions of the human genome to detect evolutionarily constrained binding sites of rigid TF complexes. Structural data were used to estimate TF complex physical plausibility, explore overlapping motif arrangements seldom tackled by non-structure-aware methods, and generate and analyse three-dimensional models of the predicted complexes bound to DNA. Using this approach, we predicted 422 physically realistic TF complex motifs at 18% false discovery rate, the majority of which (326, 77%) contain some sequence overlap between binding sites. The set of mostly novel complexes is enriched in known composite motifs, predictive of binding site configurations in TF-TF-DNA crystal structures, and supported by ChIP-seq datasets. Structural modelling revealed three cooperativity mechanisms: direct protein-protein interactions, potentially indirect interactions and \\'through-DNA\\' interactions. Indeed, 38% of the predicted complexes were found to contain four or more bases in which TF pairs appear to synergize through overlapping binding to the same DNA base pairs in opposite grooves or strands. Our TF complex and associated binding site predictions are available as a web resource at http://bejerano.stanford.edu/complex.

  13. Structure-aided prediction of mammalian transcription factor complexes in conserved non-coding elements

    KAUST Repository

    Guturu, H.; Doxey, A. C.; Wenger, A. M.; Bejerano, G.

    2013-01-01

    Mapping the DNA-binding preferences of transcription factor (TF) complexes is critical for deciphering the functions of cis-regulatory elements. Here, we developed a computational method that compares co-occurring motif spacings in conserved versus unconserved regions of the human genome to detect evolutionarily constrained binding sites of rigid TF complexes. Structural data were used to estimate TF complex physical plausibility, explore overlapping motif arrangements seldom tackled by non-structure-aware methods, and generate and analyse three-dimensional models of the predicted complexes bound to DNA. Using this approach, we predicted 422 physically realistic TF complex motifs at 18% false discovery rate, the majority of which (326, 77%) contain some sequence overlap between binding sites. The set of mostly novel complexes is enriched in known composite motifs, predictive of binding site configurations in TF-TF-DNA crystal structures, and supported by ChIP-seq datasets. Structural modelling revealed three cooperativity mechanisms: direct protein-protein interactions, potentially indirect interactions and 'through-DNA' interactions. Indeed, 38% of the predicted complexes were found to contain four or more bases in which TF pairs appear to synergize through overlapping binding to the same DNA base pairs in opposite grooves or strands. Our TF complex and associated binding site predictions are available as a web resource at http://bejerano.stanford.edu/complex.

  14. A unified approach to model uptake kinetics of trace elements in complex aqueous – solid solution systems

    International Nuclear Information System (INIS)

    Thien, Bruno M.J.; Kulik, Dmitrii A.; Curti, Enzo

    2014-01-01

    Highlights: • There are several models able to describe trace element partitioning in growing minerals. • To describe complex systems, those models must be embedded in a geochemical code. • We merged two models into a unified one suitable for implementation in a geochemical code. • This unified model was tested against coprecipitation experimental data. • We explored how our model reacts to solution depletion effects. - Abstract: Thermodynamics alone is usually not sufficient to predict growth-rate dependencies of trace element partitioning into host mineral solid solutions. In this contribution, two uptake kinetic models were analyzed that are promising in terms of mechanistic understanding and potential for implementation in geochemical modelling codes. The growth Surface Entrapment Model (Watson, 2004) and the Surface Reaction Kinetic Model (DePaolo, 2011) were shown to be complementary, and under certain assumptions merged into a single analytical expression. This Unified Uptake Kinetics Model was implemented in GEMS3K and GEM-Selektor codes ( (http://gems.web.psi.ch)), a Gibbs energy minimization package for geochemical modelling. This implementation extends the applicability of the unified uptake kinetics model to accounting for non-trivial factors influencing the trace element partitioning into solid solutions, such as the changes in aqueous solution composition and speciation, or the depletion effects in closed geochemical systems

  15. Electrochemical synthesis of transition element complexes with carboxyl- and carbonyl-containing ligands

    International Nuclear Information System (INIS)

    Frolov, V.Yu.; Bolotin, S.N.; Panyushkin, V.T.

    2005-01-01

    Complexes of d- and f-elements (E = Cu, Ni, Zn, Nd, Tb, Pr, Gd, Er) with carboxyl- and carbonyl-containing ligands were synthesized by the electrochemical method. The products were characterized by elemental analysis, thermal gravimetric analysis and IR spectra. The influence exerted by a number of factors on the process course was studied. The dependence of the electro synthesis parameters on the composition of the forming compounds was established. A new method for anodic synthesis of these compounds was developed [ru

  16. Determination of the element-specific complex permittivity using a soft x-ray phase modulator

    Science.gov (United States)

    Kubota, Y.; Hirata, Y.; Miyawaki, J.; Yamamoto, S.; Akai, H.; Hobara, R.; Yamamoto, Sh.; Yamamoto, K.; Someya, T.; Takubo, K.; Yokoyama, Y.; Araki, M.; Taguchi, M.; Harada, Y.; Wadati, H.; Tsunoda, M.; Kinjo, R.; Kagamihata, A.; Seike, T.; Takeuchi, M.; Tanaka, T.; Shin, S.; Matsuda, I.

    2017-12-01

    We report on directly determining the complex permittivity tensor using a method combining a developed light source from a segmented cross undulator of synchrotron radiation and the magneto-optical Kerr effect. The empirical permittivity, which carries the electronic and magnetic information of a material, has element specificity and has perfect confirmation using the quantum-mechanical calculation for itinerant electrons systems. These results help in understanding the interaction of light and matter, and they provide an interesting approach to seek the best materials as optical elements, for example, in extended-ultraviolet lithographic technologies or in state-of-the-art laser technologies.

  17. Finite element method analysis of surface roughness transfer in micro flexible rolling

    OpenAIRE

    Qu Feijun; Xie Haibo; Jiang Zhengyi

    2016-01-01

    Micro flexible rolling aims to fabricate submillimeter thick strips with varying thickness profile, where the surface quality of products is mainly determined by initial workpiece surface roughness and subsequent surface asperity flattening process, which is affected by process parameters during rolling. This paper shows a 3D finite element model for flexible rolling of a 250 μm thick workpiece with reduction of 20 to 50%, and rolling phase with thinner thickness indicates a better ability to...

  18. Uranium(VI) sorption onto magnetite. Increasing confidence in surface complexation models using chemically evident surface chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Bok, Frank [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Surface Processes

    2017-06-01

    Surface complexation models have made great efforts in describing the sorption of various radionuclides on naturally occurring mineral phases. Unfortunately, many of the published sorption parameter sets are built upon unrealistic or even wrong surface chemistry. This work describes the benefit of combining spectroscopic and batch sorption experimental data to create a reliable and consistent surface complexation parameter set.

  19. A multi-element cosmological model with a complex space-time topology

    Science.gov (United States)

    Kardashev, N. S.; Lipatova, L. N.; Novikov, I. D.; Shatskiy, A. A.

    2015-02-01

    Wormhole models with a complex topology having one entrance and two exits into the same space-time of another universe are considered, as well as models with two entrances from the same space-time and one exit to another universe. These models are used to build a model of a multi-sheeted universe (a multi-element model of the "Multiverse") with a complex topology. Spherical symmetry is assumed in all the models. A Reissner-Norström black-hole model having no singularity beyond the horizon is constructed. The strength of the central singularity of the black hole is analyzed.

  20. Reliability of surface EMG measurements from the suprahyoid muscle complex

    DEFF Research Database (Denmark)

    Kothari, Mohit; Stubbs, Peter William; Pedersen, Asger Roer

    2017-01-01

    of using the suprahyoid muscle complex (SMC) using surface electromyography (sEMG) to assess changes to neural pathways by determining the reliability of measurements in healthy participants over days. Methods: Seventeen healthy participants were recruited. Measurements were performed twice with one week...... on stimulus type/intensity) had significantly different MEP values between day 1 and day 2 for single pulse and paired pulse TMS. A large stimulus artefact resulted in MEP responses that could not be assessed in four participants. Conclusions: The assessment of the SMC using sEMG following TMS was poorly...... reliable for ≈50% of participants. Although using sEMG to assess swallowing musculature function is easier to perform clinically and more comfortable to patients than invasive measures, as the measurement of muscle activity using TMS is unreliable, the use of sEMG for this muscle group is not recommended...

  1. Complex variable boundary elements for fluid flow; Robni elementi kompleksne spremenljivke za pretok fluidov

    Energy Technology Data Exchange (ETDEWEB)

    Bizjak, D; Alujevic, A [Institut ' Jozef Stefan' , Ljubljana (Yugoslavia)

    1988-07-01

    The Complex Variable Boundary Element Method is a numerical method for solving two-dimensional problems of Laplace or Poisson type. It is based on the theory of analytic functions. This paper resumes the basic facts about the method. Application of the method to the stationary incompressible irrotational flow is carried out after that. At the end, a sample problem of flow through an abrupt area change channel is shown. (author)

  2. The Fluka Linebuilder and Element Database: Tools for Building Complex Models of Accelerators Beam Lines

    CERN Document Server

    Mereghetti, A; Cerutti, F; Versaci, R; Vlachoudis, V

    2012-01-01

    Extended FLUKA models of accelerator beam lines can be extremely complex: heavy to manipulate, poorly versatile and prone to mismatched positioning. We developed a framework capable of creating the FLUKA model of an arbitrary portion of a given accelerator, starting from the optics configuration and a few other information provided by the user. The framework includes a builder (LineBuilder), an element database and a series of configuration and analysis scripts. The LineBuilder is a Python program aimed at dynamically assembling complex FLUKA models of accelerator beam lines: positions, magnetic fields and scorings are automatically set up, and geometry details such as apertures of collimators, tilting and misalignment of elements, beam pipes and tunnel geometries can be entered at user’s will. The element database (FEDB) is a collection of detailed FLUKA geometry models of machine elements. This framework has been widely used for recent LHC and SPS beam-machine interaction studies at CERN, and led to a dra...

  3. Surface Complexation of Neptunium(V) with Goethite

    International Nuclear Information System (INIS)

    Jerden, James L.; Kropf, A. Jeremy

    2007-01-01

    Batch adsorption experiments in which neptunium-bearing solutions were reacted with goethite (alpha-FeOOH) have been performed to study uptake mechanisms in sodium chloride and calcium-bearing sodium silicate solutions. This paper presents results identifying and quantifying the mechanisms by which neptunium is adsorbed as a function of pH and reaction time (aging). Also presented are results from tests in which neptunium is reacted with goethite in the presence of other cations (uranyl and calcium) that may compete with neptunium for sorption sites. The desorption of neptunium from goethite has been studied by re-suspending the neptunium-loaded goethite samples in solutions containing no neptunium. Selected reacted sorbent samples were analyzed by x-ray absorption spectroscopy (XAS) to determine the oxidation state and molecular speciation of the adsorbed neptunium. Results have been used to establish the pH adsorption edge of neptunium on goethite in sodium chloride and calcium-bearing sodium silicate solutions. The results indicate that neptunium uptake on goethite reaches 95% at a pH of approximately 7 and begins to decrease at pH values greater than 8.5. Distribution coefficients for neptunium sorption range from less than 1000 (moles/kg) sorbed / (moles/kg) solution at pH less than 5.0 to greater than 10,000 (moles/kg) sorbed / (moles/kg) solution at pH greater than 7.0. Distribution coefficients as high as 100,000 (moles/kg) sorbed / (moles/kg) solution were recorded for the tests done in calcite equilibrated sodium silicate solutions. XAS results show that neptunium complexes with the goethite surface mainly as Np(V) (although Np(IV) is prevalent in some of the longer-duration sorption tests). The neptunium adsorbed to goethite shows Np-O bond length of approximately 1.8 angstroms which is representative of the Np-O axial bond in the neptunyl(V) complex. This neptunyl(V) ion is coordinated to 5 or 6 equatorial oxygens with Np-O bond lengths of 2

  4. Mapping chemical elements on the surface of orthodontic appliance by SEM-EDX.

    Science.gov (United States)

    Mikulewicz, Marcin; Wołowiec, Paulina; Michalak, Izabela; Chojnacka, Katarzyna; Czopor, Wojciech; Berniczei-Royko, Adam; Vegh, Andras; Gedrange, Thomas

    2014-05-25

    During orthodontic treatment, the various elements that constitute the fixed appliance undergo different processes. As a result of a change of the surface, elution/coverage of metals on the surface can be observed in the process of corrosion/passivation. Scanning electron microscopy with an energy-dispersive X-ray analytical system (SEM-EDX) was used to analyze the composition of stainless steel elements of orthodontic fixed appliances (before and after orthodontic treatment), to obtain the composition of the surface of the elements. The analyzed elements were: brackets (Victory Series APC PLUS 022, 3M Unitek, Monrovia, CA, USA); wires (0.017×0.025, 3M Unitek, Monrovia, CA, USA); and bands (37+, 3M Unitek, Monrovia, CA, USA). The results showed a decrease of chromium and iron contribution to the surface, with increase of oxygen content in used vs. new elements of the appliance. Our results confirm the formation of oxides (passivation layer) on the surface of stainless steel as a result of the presence of the orthodontic appliance in patients' oral cavities.

  5. Oxo-group-14-element bond formation in binuclear uranium(V) pacman complexes

    International Nuclear Information System (INIS)

    Jones, Guy M.; Arnold, Polly L.; Love, Jason B.

    2013-01-01

    Simple and versatile routes to the functionalization of uranyl-derived U"V-oxo groups are presented. The oxo-lithiated, binuclear uranium(V)-oxo complexes [{(py)_3LiOUO}_2(L)] and [{(py)_3LiOUO}(OUOSiMe_3)(L)] were prepared by the direct combination of the uranyl(VI) silylamide ''ate'' complex [Li(py)_2][(OUO)(N'')_3](N''=N(SiMe_3)_2) with the polypyrrolic macrocycle H_4L or the mononuclear uranyl (VI) Pacman complex [UO_2(py)(H_2L)], respectively. These oxo-metalated complexes display distinct U-O single and multiple bonding patterns and an axial/equatorial arrangement of oxo ligands. Their ready availability allows the direct functionalization of the uranyl oxo group leading to the binuclear uranium(V) oxo-stannylated complexes [{(R_3Sn)OUO}_2(L)] (R=nBu, Ph), which represent rare examples of mixed uranium/tin complexes. Also, uranium-oxo-group exchange occurred in reactions with [TiCl(OiPr)_3] to form U-O-C bonds [{(py)_3LiOUO}(OUOiPr)(L)] and [(iPrOUO)_2(L)]. Overall, these represent the first family of uranium(V) complexes that are oxo-functionalised by Group 14 elements. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  6. First principles studies of complex oxide surfaces and interfaces

    International Nuclear Information System (INIS)

    Noguera, Claudine; Finocchi, Fabio; Goniakowski, Jacek

    2004-01-01

    Oxides enter our everyday life and exhibit an impressive variety of physical and chemical properties. The understanding of their behaviour, which is often determined by the electronic and atomic structures of their surfaces and interfaces, is a key question in many fields, such as geology, environmental chemistry, catalysis, thermal coatings, microelectronics, and bioengineering. In the last decade, first principles methods, mainly those based on the density functional theory, have been frequently applied to study complex oxide surfaces and interfaces, complementing the experimental observations. In this work, we discuss some of these contributions, with emphasis on several issues that are especially important when dealing with oxides: the local electronic structure at interfaces, and its connection with chemical reactivity; the charge redistribution and the bonding variations, in relation to screening properties; and the possibility of bridging the gap between model and real systems by taking into account the chemical environments and the effect of finite temperatures, and by performing simulations on systems of an adequate (large) size

  7. A free surface algorithm in the N3S finite element code for turbulent flows

    International Nuclear Information System (INIS)

    Nitrosso, B.; Pot, G.; Abbes, B.; Bidot, T.

    1995-08-01

    In this paper, we present a free surface algorithm which was implemented in the N3S code. Free surfaces are represented by marker particles which move through a mesh. It is assumed that the free surface is located inside each element that contains markers and surrounded by at least one element with no marker inside. The mesh is then locally adjusted in order to coincide with the free surface which is well defined by the forefront marker particles. After describing the governing equations and the N3S solving methods, we present the free surface algorithm. Results obtained for two-dimensional and three-dimensional industrial problems of mould filling are presented. (authors). 5 refs., 2 figs

  8. Finite Element Simulation of Shot Peening: Prediction of Residual Stresses and Surface Roughness

    Science.gov (United States)

    Gariépy, Alexandre; Perron, Claude; Bocher, Philippe; Lévesque, Martin

    Shot peening is a surface treatment that consists of bombarding a ductile surface with numerous small and hard particles. Each impact creates localized plastic strains that permanently stretch the surface. Since the underlying material constrains this stretching, compressive residual stresses are generated near the surface. This process is commonly used in the automotive and aerospace industries to improve fatigue life. Finite element analyses can be used to predict residual stress profiles and surface roughness created by shot peening. This study investigates further the parameters and capabilities of a random impact model by evaluating the representative volume element and the calculated stress distribution. Using an isotropic-kinematic hardening constitutive law to describe the behaviour of AA2024-T351 aluminium alloy, promising results were achieved in terms of residual stresses.

  9. Preservation of NOM-metal complexes in a modern hyperalkaline stalagmite: Implications for speleothem trace element geochemistry

    Science.gov (United States)

    Hartland, Adam; Fairchild, Ian J.; Müller, Wolfgang; Dominguez-Villar, David

    2014-03-01

    We report the first quantitative study of the capture of colloidal natural organic matter (NOM) and NOM-complexed trace metals (V, Co, Cu, Ni) in speleothems. This study combines published NOM-metal dripwater speciation measurements with high-resolution laser ablation ICPMS (LA-ICPMS) and sub-annual stable isotope ratio (δ18O and δ13C), fluorescence and total organic carbon (TOC) analyses of a fast-growing hyperalkaline stalagmite (pH ˜11) from Poole’s Cavern, Derbyshire UK, which formed between 1997 and 2008 AD. We suggest that the findings reported here elucidate trace element variations arising from colloidal transport and calcite precipitation rate changes observed in multiple, natural speleothems deposited at ca. pH 7-8. We find that NOM-metal(aq) complexes on the boundary between colloidal and dissolved (˜1 nm diameter) show an annual cyclicity which is inversely correlated with the alkaline earth metals and is explained by calcite precipitation rate changes (as recorded by kinetically-fractionated stable isotopes). This relates to the strength of the NOM-metal complexation reaction, resulting in very strongly bound metals (Co in this system) essentially recording NOM co-precipitation (ternary complexation). More specifically, empirical partition coefficient (Kd) values between surface-reactive metals (V, Co, Cu, Ni) [expressed as ratio of trace element to Ca ratios in calcite and in solution] arise from variations in the ‘free’ fraction of total metal in aqueous solution (fm). Hence, differences in the preservation of each metal in calcite can be explained quantitatively by their complexation behaviour with aqueous NOM. Differences between inorganic Kd values and field measurements for metal partitioning into calcite occur where [free metal] ≪ [total metal] due to complexation reactions between metals and organic ligands (and potentially inorganic colloids). It follows that where fm ≈ 0, apparent inorganic Kd app values are also ≈0, but the

  10. High resolution bone material property assignment yields robust subject specific finite element models of complex thin bone structures.

    Science.gov (United States)

    Pakdel, Amirreza; Fialkov, Jeffrey; Whyne, Cari M

    2016-06-14

    Accurate finite element (FE) modeling of complex skeletal anatomy requires high resolution in both meshing and the heterogeneous mapping of material properties onto the generated mesh. This study introduces Node-based elastic Modulus Assignment with Partial-volume correction (NMAP) as a new approach for FE material property assignment to thin bone structures. The NMAP approach incorporates point spread function based deblurring of CT images, partial-volume correction of CT image voxel intensities and anisotropic interpolation and mapping of CT intensity assignment to FE mesh nodes. The NMAP procedure combined with a derived craniomaxillo-facial skeleton (CMFS) specific density-isotropic elastic modulus relationship was applied to produce specimen-specific FE models of 6 cadaveric heads. The NMAP procedure successfully generated models of the complex thin bone structures with surface elastic moduli reflective of cortical bone material properties. The specimen-specific CMFS FE models were able to accurately predict experimental strains measured under in vitro temporalis and masseter muscle loading (r=0.93, slope=1.01, n=5). The strength of this correlation represents a robust validation for CMFS FE modeling that can be used to better understand load transfer in this complex musculoskeletal system. The developed methodology offers a systematic process-flow able to address the complexity of the CMFS that can be further applied to create high-fidelity models of any musculoskeletal anatomy. Copyright © 2016 Elsevier Ltd. All rights reserved.

  11. Uncertainty analysis of point-by-point sampling complex surfaces using touch probe CMMs DOE for complex surfaces verification with CMM

    DEFF Research Database (Denmark)

    Barini, Emanuele Modesto; Tosello, Guido; De Chiffre, Leonardo

    2010-01-01

    The paper describes a study concerning point-by-point sampling of complex surfaces using tactile CMMs. A four factor, two level completely randomized factorial experiment was carried out, involving measurements on a complex surface configuration item comprising a sphere, a cylinder and a cone, co...

  12. IMPACT OF MATRIX INVERSION ON THE COMPLEXITY OF THE FINITE ELEMENT METHOD

    Directory of Open Access Journals (Sweden)

    M. Sybis

    2016-04-01

    Full Text Available Purpose. The development of a wide construction market and a desire to design innovative architectural building constructions has resulted in the need to create complex numerical models of objects having increasingly higher computational complexity. The purpose of this work is to show that choosing a proper method for solving the set of equations can improve the calculation time (reduce the complexity by a few levels of magnitude. Methodology. The article presents an analysis of the impact of matrix inversion algorithm on the deflection calculation in the beam, using the finite element method (FEM. Based on the literature analysis, common methods of calculating set of equations were determined. From the found solutions the Gaussian elimination, LU and Cholesky decomposition methods have been implemented to determine the effect of the matrix inversion algorithm used for solving the equations set on the number of computational operations performed. In addition, each of the implemented method has been further optimized thereby reducing the number of necessary arithmetic operations. Findings. These optimizations have been performed on the use of certain properties of the matrix, such as symmetry or significant number of zero elements in the matrix. The results of the analysis are presented for the division of the beam to 5, 50, 100 and 200 nodes, for which the deflection has been calculated. Originality. The main achievement of this work is that it shows the impact of the used methodology on the complexity of solving the problem (or equivalently, time needed to obtain results. Practical value. The difference between the best (the less complex and the worst (the most complex is in the row of few orders of magnitude. This result shows that choosing wrong methodology may enlarge time needed to perform calculation significantly.

  13. An adaptive finite element method for simulating surface tension with the gradient theory of fluid interfaces

    KAUST Repository

    Kou, Jisheng; Sun, Shuyu

    2014-01-01

    The gradient theory for the surface tension of simple fluids and mixtures is rigorously analyzed based on mathematical theory. The finite element approximation of surface tension is developed and analyzed, and moreover, an adaptive finite element method based on a physical-based estimator is proposed and it can be coupled efficiently with Newton's method as well. The numerical tests are carried out both to verify the proposed theory and to demonstrate the efficiency of the proposed method. © 2013 Elsevier B.V. All rights reserved.

  14. An adaptive finite element method for simulating surface tension with the gradient theory of fluid interfaces

    KAUST Repository

    Kou, Jisheng

    2014-01-01

    The gradient theory for the surface tension of simple fluids and mixtures is rigorously analyzed based on mathematical theory. The finite element approximation of surface tension is developed and analyzed, and moreover, an adaptive finite element method based on a physical-based estimator is proposed and it can be coupled efficiently with Newton\\'s method as well. The numerical tests are carried out both to verify the proposed theory and to demonstrate the efficiency of the proposed method. © 2013 Elsevier B.V. All rights reserved.

  15. Finite element method analysis of surface roughness transfer in micro flexible rolling

    Directory of Open Access Journals (Sweden)

    Qu Feijun

    2016-01-01

    Full Text Available Micro flexible rolling aims to fabricate submillimeter thick strips with varying thickness profile, where the surface quality of products is mainly determined by initial workpiece surface roughness and subsequent surface asperity flattening process, which is affected by process parameters during rolling. This paper shows a 3D finite element model for flexible rolling of a 250 μm thick workpiece with reduction of 20 to 50%, and rolling phase with thinner thickness indicates a better ability to decrease the surface roughness. Four types of initial workpiece surface roughness are studied in the simulation, and the influences of process parameters, such as friction coefficient, rolling speed and roll gap adjusting speed, on surface asperity flattening of workpieces with different initial surface roughness have been numerically investigated and analysed.

  16. Surface and elemental alterations of dental alloys induced by electro discharge machining (EDM).

    Science.gov (United States)

    Zinelis, Spiros

    2007-05-01

    To evaluate the surface and elemental alterations induced by electro discharge machining (EDM) on the surface of dental cast alloys used for the fabrication of implant retained meso- and super-structures. A completed cast model of an arch that received dental implants was used for the preparation of six wax patterns which were divided into three groups (Au, Co and Ti). The wax patterns of the Au and Co groups were invested with conventional phosphate-bonded silica-based investment material and the Ti group with magnesia-based investment material. The investment rings of the Au and Co groups were cast with an Au-Ag alloy (Stabilor G) and a Co-Cr base alloy (Okta C), respectively, while the investment rings of group Ti were cast with cp Ti (Biotan). One casting of each group was subjected to electro discharge machining (EDM); the other was conventionally ground and polished. The surface morphology and the elemental compositions of conventionally and EDM-finished surfaces were studied by SEM/X-ray EDS analysis. Six spectra were collected from each surface employing the area scan mode and the mean value of each element between conventionally and EDM-finished surfaces was statistically analyzed by t-test (a=0.05). Then the specimens of each group were cut perpendicular to their longitudinal axis and after metallographic grinding and polishing the cross-sections studied under the SEM. The EDM surfaces showed a significant increase in C due to the decomposition of the dielectric fluid during spark erosion. Moreover, a significant Cu uptake was noted on these surfaces from the decomposition of the Cu electrodes used for EDM. Cross-sectional analysis showed that all alloys developed a superficial zone (recast layer) varying from 2 microm for Au-Ag to 10 microm for Co-Cr alloy. The elemental composition of dental alloy surfaces is significantly altered after EDM treatment.

  17. Adaptive Surface Modeling of Soil Properties in Complex Landforms

    Directory of Open Access Journals (Sweden)

    Wei Liu

    2017-06-01

    Full Text Available Abstract: Spatial discontinuity often causes poor accuracy when a single model is used for the surface modeling of soil properties in complex geomorphic areas. Here we present a method for adaptive surface modeling of combined secondary variables to improve prediction accuracy during the interpolation of soil properties (ASM-SP. Using various secondary variables and multiple base interpolation models, ASM-SP was used to interpolate soil K+ in a typical complex geomorphic area (Qinghai Lake Basin, China. Five methods, including inverse distance weighting (IDW, ordinary kriging (OK, and OK combined with different secondary variables (e.g., OK-Landuse, OK-Geology, and OK-Soil, were used to validate the proposed method. The mean error (ME, mean absolute error (MAE, root mean square error (RMSE, mean relative error (MRE, and accuracy (AC were used as evaluation indicators. Results showed that: (1 The OK interpolation result is spatially smooth and has a weak bull's-eye effect, and the IDW has a stronger ‘bull’s-eye’ effect, relatively. They both have obvious deficiencies in depicting spatial variability of soil K+. (2 The methods incorporating combinations of different secondary variables (e.g., ASM-SP, OK-Landuse, OK-Geology, and OK-Soil were associated with lower estimation bias. Compared with IDW, OK, OK-Landuse, OK-Geology, and OK-Soil, the accuracy of ASM-SP increased by 13.63%, 10.85%, 9.98%, 8.32%, and 7.66%, respectively. Furthermore, ASM-SP was more stable, with lower MEs, MAEs, RMSEs, and MREs. (3 ASM-SP presents more details than others in the abrupt boundary, which can render the result consistent with the true secondary variables. In conclusion, ASM-SP can not only consider the nonlinear relationship between secondary variables and soil properties, but can also adaptively combine the advantages of multiple models, which contributes to making the spatial interpolation of soil K+ more reasonable.

  18. Controlled Dissolution of Surface Layers for Elemental Analysis by Inductively Coupled Plasma-Mass Spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Lorge, Susan Elizabeth [Iowa State Univ., Ames, IA (United States)

    2007-01-01

    Determining the composition of thin layers is increasingly important for a variety of industrial materials such as adhesives, coatings and microelectronics. Secondary ion mass spectrometry (SIMS), Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), glow discharge optical emission spectroscopy (GDOES), glow discharge mass spectrometry (GDMS), and laser ablation-inductively coupled plasma-mass spectrometry (LA-ICP-MS) are some of the techniques that are currently employed for the direct analysis of the sample surface. Although these techniques do not suffer from the contamination problems that often plague sample dissolution studies, they do require matrix matched standards for quantification. Often, these standards are not readily available. Despite the costs of clean hoods, Teflon pipette tips and bottles, and pure acids, partial sample dissolution is the primary method used in the semiconductor industry to quantify surface impurities. Specifically, vapor phase decomposition (VPD) coupled to ICP-MS or total reflection x-ray fluorescence (TXRF) provides elemental information from the top most surface layers at detection sensitivities in the 107-1010atoms/cm2 range. The ability to quantify with standard solutions is a main advantage of these techniques. Li and Houk applied a VPD-like technique to steel. The signal ratio of trace element to matrix element was used for quantification. Although controlled dissolution concentrations determined for some of the dissolved elements agreed with the certified values, concentrations determined for refractory elements (Ti, Nb and Ta) were too low. LA-ICP-MS and scanning electron microscopy (SEM) measurements indicated that carbide grains distributed throughout the matrix were high in these refractory elements. These elements dissolved at a slower rate than the matrix element, Fe. If the analyte element is not removed at a rate similar to the matrix element a true

  19. The controlled incorporation of foreign elements in metal surfaces by means of quantitative ion implantation

    International Nuclear Information System (INIS)

    Gries, W.H.

    1977-01-01

    Quantitative ion implantation is a powerful new method for the doping of metal surfaces with accurately known quantities of an element or one of its isotopes. It can be applied for the preparation of standards for various uses in instrumental methods of surface and bulk analysis. This paper provides selected information on some theoretical and practical aspects of quantitative ion implantation with the object of promoting the application of the method and stimulating further purposeful research on the subject. (Auth.)

  20. Coupling reduction between dipole antenna elements by using a planar meta-surface

    DEFF Research Database (Denmark)

    Saenz, Elena; Ederra, Inigo; Gonzalo, Ramon

    2009-01-01

    The mutual coupling between dipole antenna array elements using a planar meta-surface as superstrate is experimentally investigated. The meta-surface is based on grids of short metal strips and continuous wires. A comparison between the mutual coupling when the dipoles are radiating in free space...... driven dipole is fed and the others are matched with 50 Omega loads. The back-projected field on the aperture and on the E-plane is shown....

  1. Application of fibrous complexing sorbents for trace elements preconcentration and separation

    International Nuclear Information System (INIS)

    Zakhartchenko, E.A.; Myasoedova, G.V.

    2003-01-01

    This article demonstrates the application of the 'filled' fibrous sorbents for preconcentration and separation of platinum metals, as well as heavy metals and radionuclides. The POLYORGS complexing sorbents and ion-exchangers were used as fillers. Dynamic preconcentration conditions should be set for complete sorption of the elements: diameter and mass of the sorbent disk or the column as well as flow rate of the solution. These conditions depend on specific features of materials to be analysed and the requirements of the experimental task or detection method. Extensive alteration of features as well as perfect kinetic properties and high selectivity of the 'filled' sorbents confirm their applicability for trace elements preconcentration and separation in technology and analytical chemistry. (authors)

  2. Redistribution of mineral elements in wheat grain when applying the complex enzyme preparations based on phytase

    Directory of Open Access Journals (Sweden)

    Elena Kuznetsova

    2016-01-01

    Full Text Available Biogenic minerals play an important role in the whole human nutrition, but they are included in the grain of the phytates that reduces their bioavailability. Whole wheat bread is generally considered a healthy food, but the presence of mineral elements in it is insignificant, because of weak phytate degradation. From all sources of exogenous phytase the most productive are microscopic fungi. To accelerate the process of transition hard mineral elements are mobilized to implement integrated cellulolytic enzyme preparation based on the actions of phytase (producer is Penicillium canescens. Phytase activity was assessed indirectly by the rate of release of phosphate from the substrate. It has been established that the release rate of the phosphoric acid substrate is dependent on the composition of the drug and the enzyme complex is determined by the presence of xylanase. The presented experimental data shows that a cellulase treatment of the grain in conjunction with the β-glucanase or xylanase leading to an increase in phytase activity could be 1.4 - 2.3 times as compared with the individual enzymes. As a result of concerted action of enzymes complex preparation varies topography grain, increase the pore sizes in seed and fruit shells that facilitate the penetration of the enzyme phytase in the aleurone layer to the site of phytin hydrolysis and leads to an increase in phytase activity. In terms of rational parameters of enzymatic hydrolysis, the distribution of mineral elements in the anatomical parts of the grain after processing complex enzyme preparation with the help of X-ray detector EMF miniCup system in a scanning electron microscope JEOL JSM 6390 were investigated. When processing enzyme preparation wheat trend in the distribution of mineral elements, characteristic of grain - the proportion of these elements in the aleurone layer decreases, and in the endosperm increases. Because dietary fiber and phytate found together in the

  3. Oxo-group-14-element bond formation in binuclear uranium(V) pacman complexes

    Energy Technology Data Exchange (ETDEWEB)

    Jones, Guy M.; Arnold, Polly L.; Love, Jason B. [EaStCHEM School of Chemistry, University of Edinburgh (United Kingdom)

    2013-07-29

    Simple and versatile routes to the functionalization of uranyl-derived U{sup V}-oxo groups are presented. The oxo-lithiated, binuclear uranium(V)-oxo complexes [{(py)_3LiOUO}{sub 2}(L)] and [{(py)_3LiOUO}(OUOSiMe{sub 3})(L)] were prepared by the direct combination of the uranyl(VI) silylamide ''ate'' complex [Li(py){sub 2}][(OUO)(N''){sub 3}](N''=N(SiMe{sub 3}){sub 2}) with the polypyrrolic macrocycle H{sub 4}L or the mononuclear uranyl (VI) Pacman complex [UO{sub 2}(py)(H{sub 2}L)], respectively. These oxo-metalated complexes display distinct U-O single and multiple bonding patterns and an axial/equatorial arrangement of oxo ligands. Their ready availability allows the direct functionalization of the uranyl oxo group leading to the binuclear uranium(V) oxo-stannylated complexes [{(R_3Sn)OUO}{sub 2}(L)] (R=nBu, Ph), which represent rare examples of mixed uranium/tin complexes. Also, uranium-oxo-group exchange occurred in reactions with [TiCl(OiPr){sub 3}] to form U-O-C bonds [{(py)_3LiOUO}(OUOiPr)(L)] and [(iPrOUO){sub 2}(L)]. Overall, these represent the first family of uranium(V) complexes that are oxo-functionalised by Group 14 elements. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Finite element analysis of surface acoustic waves in high aspect ratio electrodes

    DEFF Research Database (Denmark)

    Dühring, Maria Bayard; Laude, Vincent; Khelif, Abdelkrim

    2008-01-01

    This paper elaborates on how the finite element method is employed to model surface acoustic waves generated by high aspect ratio electrodes and their interaction with optical waves in a waveguide. With a periodic model it is shown that these electrodes act as a mechanical resonator which slows...

  5. Finite Element Simulation of Sheet Metal Forming Process Using Local Interpolation for Tool Surfaces

    International Nuclear Information System (INIS)

    Hama, Takayuki; Takuda, Hirohiko; Takamura, Masato; Makinouchi, Akitake; Teodosiu, Cristian

    2005-01-01

    Treatment of contact between a sheet and tools is one of the most difficult problems to deal with in finite-element simulations of sheet forming processes. In order to obtain more accurate tool models without increasing the number of elements, this paper describes a new formulation for contact problems using interpolation proposed by Nagata for tool surfaces. A contact search algorithm between sheet nodes and the interpolated tool surfaces was developed and was introduced into the static-explicit elastoplastic finite-element method code STAMP3D. Simulations of a square cup deep drawing process with a very coarsely discretized punch model were carried out. The simulated results showed that the proposed algorithm gave the proper drawn shape, demonstrating the validity of the proposed algorithm

  6. Status of chemical elements in Atlantic Forest tree species near an industrial complex

    International Nuclear Information System (INIS)

    Araujo, A.L.L.; Fernandes, E.A.N.; Franca, E.J.; Bacchi, M.A.

    2008-01-01

    Environmental quality assessment studies have been conducted with tree species largely distributed in the Atlantic Forest. Leaf and soil samples were collected in the conservation unit Parque Estadual da Serra do Mar (PESM) nearby the industrial complex of Cubatao, Sao Paulo State, Brazil, and analyzed for chemical elements by instrumental neutron activation analysis. Results were compared to background values obtained in the Parque Estadual Carlos Botelho (PECB). The higher As, Fe, Hg and Zn mass fractions in the tree leaves of PESM indicated anthropogenic influence on this conservation unit. (author)

  7. Complexation of transuranic elements: a look at factors which may enhance their biological availability

    International Nuclear Information System (INIS)

    Bulman, R.A.

    1983-01-01

    Nuclear fuel cycles produce long-lived α-emitting isotopes of the actinides. Many of these are isotopes of man-made elements for which there are no data on their long-term environmental behaviour. Their radio-toxic properties are sufficient to warrant concern about their behaviour in the environment. It is possible from the migration of some of the naturally occurring actinides to make some predictions as to the behaviour of the man-made actinides in the environment. Identified are complexing agents which may facilitate enhanced transport of actinides from soil into plants and also across the mammalian gut wall. (author)

  8. The complex variable boundary element method: Applications in determining approximative boundaries

    Science.gov (United States)

    Hromadka, T.V.

    1984-01-01

    The complex variable boundary element method (CVBEM) is used to determine approximation functions for boundary value problems of the Laplace equation such as occurs in potential theory. By determining an approximative boundary upon which the CVBEM approximator matches the desired constant (level curves) boundary conditions, the CVBEM is found to provide the exact solution throughout the interior of the transformed problem domain. Thus, the acceptability of the CVBEM approximation is determined by the closeness-of-fit of the approximative boundary to the study problem boundary. ?? 1984.

  9. From LIDAR Scanning to 3d FEM Analysis for Complex Surface and Underground Excavations

    Science.gov (United States)

    Chun, K.; Kemeny, J.

    2017-12-01

    Light detection and ranging (LIDAR) has been a prevalent remote-sensing technology applied in the geological fields due to its high precision and ease to use. One of the major applications is to use the detailed geometrical information of underground structures as a basis for the generation of three-dimensional numerical model that can be used in FEM analysis. To date, however, straightforward techniques in reconstructing numerical model from the scanned data of underground structures have not been well established or tested. In this paper, we propose a comprehensive approach integrating from LIDAR scanning to finite element numerical analysis, specifically converting LIDAR 3D point clouds of object containing complex surface geometry into finite element model. This methodology has been applied to the Kartchner Caverns in Arizona for the stability analysis. Numerical simulations were performed using the finite element code ABAQUS. The results indicate that the highlights of our technologies obtained from LIDAR is effective and provide reference for other similar engineering project in practice.

  10. Surface complexation models for uranium adsorption in the sub-surface environment

    International Nuclear Information System (INIS)

    Payne, T.E.

    2007-01-01

    Adsorption experiments with soil component minerals under a range of conditions are being used to develop models of uranium(VI) uptake in the sub-surface environment. The results show that adsorption of U on iron oxides and clay minerals is influenced by chemical factors including the pH, partial pressure of CO 2 , and the presence of ligands such as phosphate. Surface complexation models (SCMs) can be used to simulate U adsorption on these minerals. The SCMs are based on plausible mechanistic assumptions and describe the experimental data more adequately than Kd values or sorption isotherms. It is conceptually possible to simulate U sorption data on complex natural samples by combining SCMs for individual component minerals. This approach was used to develop a SCM for U adsorption to mineral assemblages from Koongarra (Australia), and produced a reasonable description of U uptake. In order to assess the applicability of experimental data to the field situation, in-situ measurements of U distributions between solid and liquid phases were undertaken at the Koongarra U deposit. This field partitioning data showed a satisfactory agreement with laboratory sorption data obtained under comparable conditions. (author)

  11. Finite element modeling of surface subsidence induced by underground coal mining

    International Nuclear Information System (INIS)

    Su, D.W.H.

    1992-01-01

    The ability to predict the effects of longwall mining on topography and surface structures is important for any coal company in making permit applications and anticipating potential mining problems. The sophisticated finite element model described and evaluated in this paper is based upon five years of underground and surface observations and evolutionary development of modeling techniques and attributes. The model provides a very powerful tool to address subsidence and other ground control questions. The model can be used to calculate postmining stress and strain conditions at any horizon between the mine and the ground surface. This holds the promise of assisting in the prediction of mining-related hydrological effects

  12. Rev and Rex proteins of human complex retroviruses function with the MMTV Rem-responsive element

    Directory of Open Access Journals (Sweden)

    Dudley Jaquelin P

    2009-02-01

    Full Text Available Abstract Background Mouse mammary tumor virus (MMTV encodes the Rem protein, an HIV Rev-like protein that enhances nuclear export of unspliced viral RNA in rodent cells. We have shown that Rem is expressed from a doubly spliced RNA, typical of complex retroviruses. Several recent reports indicate that MMTV can infect human cells, suggesting that MMTV might interact with human retroviruses, such as human immunodeficiency virus (HIV, human T-cell leukemia virus (HTLV, and human endogenous retrovirus type K (HERV-K. In this report, we test whether the export/regulatory proteins of human complex retroviruses will increase expression from vectors containing the Rem-responsive element (RmRE. Results MMTV Rem, HIV Rev, and HTLV Rex proteins, but not HERV-K Rec, enhanced expression from an MMTV-based reporter plasmid in human T cells, and this activity was dependent on the RmRE. No RmRE-dependent reporter gene expression was detectable using Rev, Rex, or Rec in HC11 mouse mammary cells. Cell fractionation and RNA quantitation experiments suggested that the regulatory proteins did not affect RNA stability or nuclear export in the MMTV reporter system. Rem had no demonstrable activity on export elements from HIV, HTLV, or HERV-K. Similar to the Rem-specific activity in rodent cells, the RmRE-dependent functions of Rem, Rev, or Rex in human cells were inhibited by a dominant-negative truncated nucleoporin that acts in the Crm1 pathway of RNA and protein export. Conclusion These data argue that many retroviral regulatory proteins recognize similar complex RNA structures, which may depend on the presence of cell-type specific proteins. Retroviral protein activity on the RmRE appears to affect a post-export function of the reporter RNA. Our results provide additional evidence that MMTV is a complex retrovirus with the potential for viral interactions in human cells.

  13. Origin and migration of trace elements in the surface sediments of Majuro Atoll, Marshall Islands.

    Science.gov (United States)

    Ito, Lisa; Omori, Takayuki; Yoneda, Minoru; Yamaguchi, Toru; Kobayashi, Ryuta; Takahashi, Yoshio

    2018-07-01

    The sediments of Majuro Atoll, Marshall Islands, consist of bioclastic materials, including foraminifera and coral debris. The sedimentary depth profiles of elements showed that various elements including zinc (Zn) and copper (Cu) were enriched in the upper layers of the islands of Majuro Atoll. Carbon-14 dating revealed that the sedimentation of the upper layer was completed before 1670 and 542 cal BP in Laura and Calalen, respectively. The enriched elements could be categorized by their origins: (a) terrestrial elements transported as dust (aluminum (Al) and rare earth elements (REEs)); (b) anthropogenic elements (Zn and Cu); and (c) elements supplied by seabirds (phosphorus (P)). From the results of the total amount of Al supplied to sediments for ca. 2000 years, Al in Majuro Atoll was suggested to be airborne origin. The enrichment factors of the elements normalized to Al concentration of continental crust showed that REEs were also transported as dust, while Zn and Cu were mainly of anthropogenic origin. The speciation analysis by X-ray absorption near-edge structure (XANES) showed the presence of Zn-Cu alloys originated from industrial products. It was also revealed that Zn was enriched in the surface due to anthropogenic emission after urbanization on Majuro Atoll and fixed by carbonate and phosphate at the upper layer, which inhibits migration of Zn into the deeper layer and its release to the groundwater and costal water. Hence, the fixation of heavy metals at the surface prevents their exposure to aquatic organisms and residents via fresh groundwater in the island. Copyright © 2018 Elsevier Ltd. All rights reserved.

  14. Calculation of Pressure Distribution at Rotary Body Surface with the Vortex Element Method

    Directory of Open Access Journals (Sweden)

    S. A. Dergachev

    2014-01-01

    Full Text Available Vortex element method allows to simulate unsteady hydrodynamic processes in incompressible environment, taking into account the evolution of the vortex sheet, including taking into account the deformation or moving of the body or part of construction.For the calculation of the hydrodynamic characteristics of the method based on vortex element software package was developed MVE3D. Vortex element (VE in program is symmetrical Vorton-cut. For satisfying the boundary conditions at the surface used closed frame of vortons.With this software system modeled incompressible flow around a cylindrical body protection elongation L / D = 13 with a front spherical blunt with the angle of attack of 10 °. We analyzed the distribution of the pressure coefficient on the body surface of the top and bottom forming.The calculate results were compared with known Results of experiment.Considered design schemes with different number of Vorton framework. Also varied radius of VE. Calculation make possible to establish the degree of sampling surface needed to produce close to experiment results. It has been shown that an adequate reproducing the pressure distribution in the transition region spherical cylindrical surface, on the windward side requires a high degree of sampling.Based on these results Can be possible need to improve on the design scheme of body's surface, allowing more accurate to describe the flow vorticity in areas with abrupt changes of geometry streamlined body.

  15. Elastic-plastic finite element analyses for reducers with constant-depth internal circumferential surface cracks

    International Nuclear Information System (INIS)

    Wu, Szu-Ying; Tsai, Bor-Jiun; Chen, Jien-Jong

    2015-01-01

    In this study, a 3-D automatic elastic-plastic finite element mesh generator is established to accurately predict the J-integral value of an arbitrary reducer with a constant-depth internal circumferential surface crack under bending and axial force. The contact pairs are used on the crack surfaces to simulate the actual contact behaviors of the crack model under loadings. In order to verify the accuracy of the proposed elastic-plastic finite element model for a reducer with a surface crack, the cracked straight pipe models are generated according to a special modeling procedure for a flawed reducer. The J-integral values along the crack front of surface crack are calculated and compared with the straight pipe models which have been verified in the previous published studies. Based on the comparison of computed results, good agreements are obtained to show the accuracy of present numerical models. More confidence on using the 3-D elastic-plastic finite element analysis for reducers with internal circumferential surface cracks can be thus established in this work

  16. Ligand extraction of rare earth elements from aquifer sediments: Implications for rare earth element complexation with organic matter in natural waters

    Science.gov (United States)

    Tang, Jianwu; Johannesson, Karen H.

    2010-12-01

    The ability of organic matter as well as carbonate ions to extract rare earth elements (REEs) from sandy sediments of a Coastal Plain aquifer was investigated for unpurified organic matter from different sources (i.e., Mississippi River natural organic matter, Aldrich humic acid, Nordic aquatic fulvic acid, Suwannee River fulvic acid, and Suwannee River natural organic matter) and for extraction solutions containing weak (i.e., CH 3COO -) or strong (i.e., CO32-) ligands. The experimental results indicate that, in the absence of strong REE complexing ligands in solution, the amount of REEs released from the sand is small and the fractionation pattern of the released REEs appears to be controlled by the surface stability constants for REE sorption with Fe(III) oxides/oxyhydroxides. In the presence of strong solution complexing ligands, however, the amount and the fractionation pattern of the released REEs reflect the strength and variation of the stability constants of the dominant aqueous REE species across the REE series. The varying amount of REEs extracted by the different organic matter employed in the experiments indicates that organic matter from different sources has different complexing capacity for REEs. However, the fractionation pattern of REEs extracted by the various organic matter used in our experiments is remarkable consistent, being independent of the source and the concentration of organic matter used, as well as solution pH. Because natural aquifer sand and unpurified organic matter were used in our experiments, our experimental conditions are more broadly similar to natural systems than many previous laboratory experiments of REE-humic complexation that employed purified humic substances. Our results suggest that the REE loading effect on REE-humic complexation is negligible in natural waters as more abundant metal cations (e.g., Fe, Al) out-compete REEs for strong binding sites on organic matter. More specifically, our results indicate that REE

  17. Nonlinear finite element analysis of liquid sloshing in complex vehicle motion scenarios

    Science.gov (United States)

    Nicolsen, Brynne; Wang, Liang; Shabana, Ahmed

    2017-09-01

    The objective of this investigation is to develop a new total Lagrangian continuum-based liquid sloshing model that can be systematically integrated with multibody system (MBS) algorithms in order to allow for studying complex motion scenarios. The new approach allows for accurately capturing the effect of the sloshing forces during curve negotiation, rapid lane change, and accelerating and braking scenarios. In these motion scenarios, the liquid experiences large displacements and significant changes in shape that can be captured effectively using the finite element (FE) absolute nodal coordinate formulation (ANCF). ANCF elements are used in this investigation to describe complex mesh geometries, to capture the change in inertia due to the change in the fluid shape, and to accurately calculate the centrifugal forces, which for flexible bodies do not take the simple form used in rigid body dynamics. A penalty formulation is used to define the contact between the rigid tank walls and the fluid. A fully nonlinear MBS truck model that includes a suspension system and Pacejka's brush tire model is developed. Specified motion trajectories are used to examine the vehicle dynamics in three different scenarios - deceleration during straight-line motion, rapid lane change, and curve negotiation. It is demonstrated that the liquid sloshing changes the contact forces between the tires and the ground - increasing the forces on certain wheels and decreasing the forces on other wheels. In cases of extreme sloshing, this dynamic behavior can negatively impact the vehicle stability by increasing the possibility of wheel lift and vehicle rollover.

  18. Surface segregation of low-Z elements on plasma-facing materials

    International Nuclear Information System (INIS)

    Qian Jiapu; Liu Xiang

    1994-10-01

    Surface segregation behavior of low-Z elements, e.g., lithium and beryllium on ternary alloy Al-Li-Mg and Binary alloy Cu-Be has been observed. The experiments were performed by means of Secondary Ion Mass Spectroscopy (SIMS) and Auger Electron Spectroscopy (AEA). The experimental results of Al-Li-Mg alloy indicated that lithium concentration on the specimen surface reached approximately 100% in the temperature range of 150 to 300 degree C, which can be explained by Gibbsian segregation theory. The depth profile of Li showed that there was some broadening resulting from recoil implantation by high energy Ar ion bombardment. When the specimen temperature exceeded 360 degree C, beryllium, the impurity element in the alloy was found to segregate to the surface. For this reason, another experiment on surface segregation of Cu-Be alloy was carried out by SIMS and AES, the surface analysis utilizing in-situ AES analysis revealed that the surface was enriched by Be and O at elevated temperature, considering the chemical affinity of Be and O, the principal driving force of segregation was attributed to the oxygen partial pressure in the atmosphere. The depth profile of Be in the alloy was also investigated. (9 figs.)

  19. Correlation between sub-micron surface roughness of iron oxide encrustations and trace element concentrations

    International Nuclear Information System (INIS)

    Fischer, Cornelius; Karius, Volker; Luettge, Andreas

    2009-01-01

    Iron oxide encrustations are formed on black slate surfaces during oxidative weathering of iron sulfide and phosphate bearing, organic matter-rich slates. Synchronously, trace elements are released during ongoing weathering. Laser ablation ICP-MS analyses of a weathered and encrusted slate showed that major portions of the V, Cu, As, Mo, Pb, Th, and U reside in the encrustation. Recently a potential relationship between several micrometer to 500 nm surface topography roughness of such encrustations and its uranium concentration was shown. Based on laser scanning microscopy measurements, the present study shows that this interrelation must be expanded to small submicron-sized half-pores with diameters between 100 nm and 500 nm. We demonstrate that the relationship is not limited to topography variations of a single encrustation in the hand-specimen scale. Surface topography and geochemical analyses of iron oxide encrustations from several locations but from the same geochemical environment and with similar weathering history showed that the concentrations of U, P, Cu, and Zn correlate inversely with the surface roughness parameter F. This parameter represents the total surface area and is - in this case - a proxy for the root-mean square surface roughness Rq. This study substantiates the environmental importance that micrometer- to submicrometer topography variations of fluid-rock interfaces govern the trapping of trace elements.

  20. Correlation between sub-micron surface roughness of iron oxide encrustations and trace element concentrations

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Cornelius, E-mail: cornelius@rice.edu [Department of Earth Science, MS-126, Rice University, 6100 Main Street, Houston, TX 77005 (United States); Geowissenschaftliches Zentrum der Universitaet Goettingen, Abt. Sedimentologie and Umweltgeologie, Goldschmidtstr. 3, D-37077 Goettingen (Germany); Karius, Volker [Geowissenschaftliches Zentrum der Universitaet Goettingen, Abt. Sedimentologie and Umweltgeologie, Goldschmidtstr. 3, D-37077 Goettingen (Germany); Luettge, Andreas [Department of Earth Science, MS-126, Rice University, 6100 Main Street, Houston, TX 77005 (United States); Department of Chemistry, Rice University, 6100 Main Street, Houston, TX 77005 (United States)

    2009-08-01

    Iron oxide encrustations are formed on black slate surfaces during oxidative weathering of iron sulfide and phosphate bearing, organic matter-rich slates. Synchronously, trace elements are released during ongoing weathering. Laser ablation ICP-MS analyses of a weathered and encrusted slate showed that major portions of the V, Cu, As, Mo, Pb, Th, and U reside in the encrustation. Recently a potential relationship between several micrometer to 500 nm surface topography roughness of such encrustations and its uranium concentration was shown. Based on laser scanning microscopy measurements, the present study shows that this interrelation must be expanded to small submicron-sized half-pores with diameters between 100 nm and 500 nm. We demonstrate that the relationship is not limited to topography variations of a single encrustation in the hand-specimen scale. Surface topography and geochemical analyses of iron oxide encrustations from several locations but from the same geochemical environment and with similar weathering history showed that the concentrations of U, P, Cu, and Zn correlate inversely with the surface roughness parameter F. This parameter represents the total surface area and is - in this case - a proxy for the root-mean square surface roughness Rq. This study substantiates the environmental importance that micrometer- to submicrometer topography variations of fluid-rock interfaces govern the trapping of trace elements.

  1. Overcoming Matrix Effects in a Complex Sample: Analysis of Multiple Elements in Multivitamins by Atomic Absorption Spectroscopy

    Science.gov (United States)

    Arnold, Randy J.; Arndt, Brett; Blaser, Emilia; Blosser, Chris; Caulton, Dana; Chung, Won Sog; Fiorenza, Garrett; Heath, Wyatt; Jacobs, Alex; Kahng, Eunice; Koh, Eun; Le, Thao; Mandla, Kyle; McCory, Chelsey; Newman, Laura; Pithadia, Amit; Reckelhoff, Anna; Rheinhardt, Joseph; Skljarevski, Sonja; Stuart, Jordyn; Taylor, Cassie; Thomas, Scott; Tse, Kyle; Wall, Rachel; Warkentien, Chad

    2011-01-01

    A multivitamin tablet and liquid are analyzed for the elements calcium, magnesium, iron, zinc, copper, and manganese using atomic absorption spectrometry. Linear calibration and standard addition are used for all elements except calcium, allowing for an estimate of the matrix effects encountered for this complex sample. Sample preparation using…

  2. Noncontact Surface Roughness Estimation Using 2D Complex Wavelet Enhanced ResNet for Intelligent Evaluation of Milled Metal Surface Quality

    Directory of Open Access Journals (Sweden)

    Weifang Sun

    2018-03-01

    Full Text Available Machined surfaces are rough from a microscopic perspective no matter how finely they are finished. Surface roughness is an important factor to consider during production quality control. Using modern techniques, surface roughness measurements are beneficial for improving machining quality. With optical imaging of machined surfaces as input, a convolutional neural network (CNN can be utilized as an effective way to characterize hierarchical features without prior knowledge. In this paper, a novel method based on CNN is proposed for making intelligent surface roughness identifications. The technical scheme incorporates there elements: texture skew correction, image filtering, and intelligent neural network learning. Firstly, a texture skew correction algorithm, based on an improved Sobel operator and Hough transform, is applied such that surface texture directions can be adjusted. Secondly, two-dimensional (2D dual tree complex wavelet transform (DTCWT is employed to retrieve surface topology information, which is more effective for feature classifications. In addition, residual network (ResNet is utilized to ensure automatic recognition of the filtered texture features. The proposed method has verified its feasibility as well as its effectiveness in actual surface roughness estimation experiments using the material of spheroidal graphite cast iron 500-7 in an agricultural machinery manufacturing company. Testing results demonstrate the proposed method has achieved high-precision surface roughness estimation.

  3. 3D finite element model of elastoplastic contact on the double sinus rough surface

    International Nuclear Information System (INIS)

    Hagege, H; Bouvier, S; Mazeran, P-E; Bigerelle, M

    2011-01-01

    One of the objectives in the field of tribology is to solve the mechanical stress-displacement problem involved by rough contacts. In our approach, the surface chosen is a 256-256 μm 2 3D sinusoidal shape (amplitude 4.5μm, wavelength 50μm) with an elastoplastic constitutive behaviour. The constitutive law combines isotropic and kinematic hardening and is experimentally identified from 316L steel sheets. The FEM deformable surface is crushed then uncrushed by a rigid flat surface: stresses, contact pressure and plastic cumulated strain are computed. We investigate the results sensitivity with respect to the level of in-plane refinement. At last, we conclude on some guidelines for 3D finite elements modelling of rough surfaces.

  4. Analysis of asphalt mix surface-tread rubber interaction by using finite element method

    Directory of Open Access Journals (Sweden)

    Santosh Kumar Srirangam

    2017-08-01

    Full Text Available The surface texture of the pavement plays a very important role in driving the frictional properties at the tire rubber-pavement interface. Particularly, the hysteretic friction due to viscoelastic deformations of rubber depends mainly on the pavement surface texture. In the present paper, the effect of micromechanical pavement surface morphology on rubber block friction was brought in by comparing the friction results for three different asphalt mix morphological surfaces, named stone mastic asphalt (SMA, ultra-thin surfacing (UTS and porous asphalt (PA. The asphalt surface morphologies of these mixes were captured by using an X-ray tomographer, from which the resulting images micromechanical finite element (FE meshes for SMA, UTS and PA pavements were developed by means of the SimpleWare software. In the FE model, the rubber and asphalt binder were modeled as viscoelastic (VE materials and the formulation was given in the large deformation framework. FE simulations were then carried out by using contact algorithm between rubber and the road surface. It was observed that the rubber friction inversely varies with the sliding speed and positively varies with the pressure for all the pavement morphological and stiffness conditions. Furthermore, it was observed that the highly porous pavement surface results in large dissipation of energy, hence, large rubber friction which shows that the mix characteristics of pavements have a significant effect on rubber friction.

  5. Robust and efficient handling of yield surface discontinuities in elasto-plastic finite element calculations

    DEFF Research Database (Denmark)

    Clausen, Johan Christian; Damkilde, Lars; Andersen, Lars Vabbersgaard

    2015-01-01

    Purpose – The purpose of this paper is to present several methods on how to deal with yield surface discontinuities. The explicit formulations, first presented by Koiter (1953), result in multisingular constitutive matrices which can cause numerical problems in elasto-plastic finite element...... documented in the literature all present “easy” calculation examples, e.g. low friction angles and few elements. The amendments presented in this paper result in robust elasto-plastic computations, making the solution of “hard” problems possible without introducing approximations in the yield surfaces...... calculations. These problems, however, are not documented in previous literature. In this paper an amendment to the Koiter formulation of the constitutive matrices for stress points located on discontinuities is proposed. Design/methodology/approach – First, a review of existing methods of handling yield...

  6. Free surface simulation of a two-layer fluid by boundary element method

    Directory of Open Access Journals (Sweden)

    Weoncheol Koo

    2010-09-01

    Full Text Available A two-layer fluid with free surface is simulated in the time domain by a two-dimensional potential-based Numerical Wave Tank (NWT. The developed NWT is based on the boundary element method and a leap-frog time integration scheme. A whole domain scheme including interaction terms between two layers is applied to solve the boundary integral equation. The time histories of surface elevations on both fluid layers in the respective wave modes are verified with analytic results. The amplitude ratios of upper to lower elevation for various density ratios and water depths are also compared.

  7. Study on the state of a surface of compounds of vanadium with light elements

    International Nuclear Information System (INIS)

    Povstugar, V.I.; Mikhajlova, S.S.; Trapeznikov, V.A.

    1976-01-01

    Roentgenoelectron study of powderlike compounds of vanadium with light elements (C, N, O, S) was carried out. The study was made in the temperature range of 70-500 deg C. The results were obtained in an electron magnetic spectrometer. Spectra of inner levels O 1S and V 2p and valance bands are presented. The experimental results can be employed for the study of synthesis problems of the given class of compounds. Due to high surface activity the study of catalytic properties of finely dispersed vanadium compounds by roentgenoelectron spectroscopy method gives much information about surface processes

  8. Finite element method for starved hydrodynamic lubrication with film separation and free surface effects

    DEFF Research Database (Denmark)

    Poulios, Konstantinos; Vølund, Anders; Klit, Peder

    2018-01-01

    This paper proposes a numerical method for determining the evolution of lubricant film thickness and pressure in partially and fully flooded regions of a hydrodynamic contact between two non-conformal rigid surfaces. The proposed method accounts for the classical Reynolds equation within the fully...... thickness is zero. Both pressure and film thickness fields are considered as unknowns to solve for in each time step and they are approximated through quadratic B-spline finite elements. The geometry of the gap between the rigid surfaces delimiting the lubricant is accounted for in the form of a unilateral...

  9. Evaluation of crack interaction effect for in-plane surface cracks using elastic finite element analyses

    International Nuclear Information System (INIS)

    Huh, Nam Su; Choi, Suhn; Park, Keun Bae; Kim, Jong Min; Choi, Jae Boong; Kim, Young Jin

    2008-01-01

    The crack-tip stress fields and fracture mechanics assessment parameters, such as the elastic stress intensity factor and the elastic-plastic J-integral, for a surface crack can be significantly affected by adjacent cracks. Such a crack interaction effect due to multiple cracks can magnify the fracture mechanics assessment parameters. There are many factors to be considered, for instance the relative distance between adjacent cracks, crack shape and loading condition, to quantify a crack interaction effect on the fracture mechanics assessment parameters. Thus, the current guidance on a crack interaction effect (crack combination rule), including ASME Sec. XI, BS7910, British Energy R6 and API RP579, provide different rules for combining multiple surface cracks into a single surface crack. The present paper investigates a crack interaction effect by evaluating the elastic stress intensity factor of adjacent surface cracks in a plate along the crack front through detailed 3-dimensional elastic finite element analyses. The effects of the geometric parameters, the relative distance between cracks and the crack shape, on the stress intensity factor are systematically investigated. As for the loading condition, only axial tension is considered. Based on the elastic finite element results, the acceptability of the crack combination rules provided in the existing guidance was investigated, and the relevant recommendations on a crack interaction for in-plane surface cracks in a plate were discussed

  10. Transport and dispersion of pollutants in surface impoundments: a finite element model

    International Nuclear Information System (INIS)

    Yeh, G.T.

    1980-07-01

    A surface impoundment model in finite element (SIMFE) is presented to enable the simulation of flow circulations and pollutant transport and dispersion in natural or artificial lakes, reservoirs or ponds with any number of islands. This surface impoundment model consists of two sub-models: hydrodynamic and pollutant transport models. Both submodels are simulated by the finite element method. While the hydrodynamic model is solved by the standard Galerkin finite element scheme, the pollutant transport model can be solved by any of the twelve optional finite element schemes built in the program. Theoretical approximations and the numerical algorithm of SIMFE are described. Detail instruction of the application are given and listing of FORTRAN IV source program are provided. Two sample problems are given. One is for an idealized system with a known solution to show the accuracy and partial validation of the models. The other is applied to Prairie Island for a set of hypothetical input data, typifying a class of problems to which SIMFE may be applied

  11. Transport and dispersion of pollutants in surface impoundments: a finite element model

    Energy Technology Data Exchange (ETDEWEB)

    Yeh, G.T.

    1980-07-01

    A surface impoundment model in finite element (SIMFE) is presented to enable the simulation of flow circulations and pollutant transport and dispersion in natural or artificial lakes, reservoirs or ponds with any number of islands. This surface impoundment model consists of two sub-models: hydrodynamic and pollutant transport models. Both submodels are simulated by the finite element method. While the hydrodynamic model is solved by the standard Galerkin finite element scheme, the pollutant transport model can be solved by any of the twelve optional finite element schemes built in the program. Theoretical approximations and the numerical algorithm of SIMFE are described. Detail instruction of the application are given and listing of FORTRAN IV source program are provided. Two sample problems are given. One is for an idealized system with a known solution to show the accuracy and partial validation of the models. The other is applied to Prairie Island for a set of hypothetical input data, typifying a class of problems to which SIMFE may be applied.

  12. Effect of complex acrobatic elements in the development of physical skills of preschool children

    Directory of Open Access Journals (Sweden)

    N.V. Lyulina

    2013-08-01

    Full Text Available The directions of the complex acrobatic exercises to enhance physical fitness and functional status of children. The experiment involved boys and girls aged 5 - 7 years of the preparatory group. It is noted that the use of acrobatic elements for the development of motor qualities in children brings a positive result. Found that the use of special acrobatic exercises on physical training promotes full development, allows us to develop a high level of motor skills and physical fitness. Found that the impact on athletic performance, exercise, positive motivation for physical education classes, emotional, diverse playing exercises, exercises to music. There is a significant interest and desire of children to exercise, a high performance in the classroom.

  13. Matrix elements of N-particle explicitly correlated Gaussian basis functions with complex exponential parameters.

    Science.gov (United States)

    Bubin, Sergiy; Adamowicz, Ludwik

    2006-06-14

    In this work we present analytical expressions for Hamiltonian matrix elements with spherically symmetric, explicitly correlated Gaussian basis functions with complex exponential parameters for an arbitrary number of particles. The expressions are derived using the formalism of matrix differential calculus. In addition, we present expressions for the energy gradient that includes derivatives of the Hamiltonian integrals with respect to the exponential parameters. The gradient is used in the variational optimization of the parameters. All the expressions are presented in the matrix form suitable for both numerical implementation and theoretical analysis. The energy and gradient formulas have been programmed and used to calculate ground and excited states of the He atom using an approach that does not involve the Born-Oppenheimer approximation.

  14. Matrix elements of N-particle explicitly correlated Gaussian basis functions with complex exponential parameters

    Science.gov (United States)

    Bubin, Sergiy; Adamowicz, Ludwik

    2006-06-01

    In this work we present analytical expressions for Hamiltonian matrix elements with spherically symmetric, explicitly correlated Gaussian basis functions with complex exponential parameters for an arbitrary number of particles. The expressions are derived using the formalism of matrix differential calculus. In addition, we present expressions for the energy gradient that includes derivatives of the Hamiltonian integrals with respect to the exponential parameters. The gradient is used in the variational optimization of the parameters. All the expressions are presented in the matrix form suitable for both numerical implementation and theoretical analysis. The energy and gradient formulas have been programed and used to calculate ground and excited states of the He atom using an approach that does not involve the Born-Oppenheimer approximation.

  15. Photoelectron binding energy shifts observed during oxidation of group IIA, IIIA and IVA elemental surfaces

    International Nuclear Information System (INIS)

    Heide, P.A.W. van der

    2006-01-01

    An extensive re-evaluation of XPS binding energies (BE's) and binding energy shifts (ΔBE's) from metals, oxides and the carbonates of the group II, III and IVA elements (exceptions are Be, Mg and Hf) has been carried out using a substrate specific BE referencing approach. From this, O-1s BE's are found to fall into surface oxide, bulk oxide and carbonate groupings, with bulk oxides showing the lowest BE's followed by surface oxides (+∼1.5 eV) and then carbonates (+∼3.0 eV). The O-1s BE's from the bulk oxides also appear to scale with 1/d, where d is inter-atomic distance. The same is noted in the ΔBE's observed from the metallic counterparts during oxidation of the elemental surfaces. This, and the decreasing BE exhibited by Ca, Sr and Ba on oxidation is explained within the charge potential model as resulting from competing inter- and intra-atomic effects, and is shown to be consistent with partial covalency arguments utilizing Madulung potentials. The ΔBE's also fall into groups according to the elements location in the periodic table, i.e. s, p or d block. These trends open up the possibility of approximating ΔBE's arising from initial and final state effects, and bond distances

  16. The three-dimensional elemental distribution based on the surface topography by confocal 3D-XRF analysis

    Energy Technology Data Exchange (ETDEWEB)

    Yi, Longtao; Qin, Min; Wang, Kai; Peng, Shiqi; Sun, Tianxi; Liu, Zhiguo [Beijing Normal University, College of Nuclear Science and Technology, Beijing (China); Lin, Xue [Northwest University, School of Cultural Heritage, Xi' an (China)

    2016-09-15

    Confocal three-dimensional micro-X-ray fluorescence (3D-XRF) is a good surface analysis technology widely used to analyse elements and elemental distributions. However, it has rarely been applied to analyse surface topography and 3D elemental mapping in surface morphology. In this study, a surface adaptive algorithm using the progressive approximation method was designed to obtain surface topography. A series of 3D elemental mapping analyses in surface morphology were performed in laboratories to analyse painted pottery fragments from the Majiayao Culture (3300-2900 BC). To the best of our knowledge, for the first time, sample surface topography and 3D elemental mapping were simultaneously obtained. Besides, component and depth analyses were also performed using synchrotron radiation confocal 3D-XRF and tabletop confocal 3D-XRF, respectively. The depth profiles showed that the sample has a layered structure. The 3D elemental mapping showed that the red pigment, black pigment, and pottery coat contain a large amount of Fe, Mn, and Ca, respectively. From the 3D elemental mapping analyses at different depths, a 3D rendering was obtained, clearly showing the 3D distributions of the red pigment, black pigment, and pottery coat. Compared with conventional 3D scanning, this method is time-efficient for analysing 3D elemental distributions and hence especially suitable for samples with non-flat surfaces. (orig.)

  17. The three-dimensional elemental distribution based on the surface topography by confocal 3D-XRF analysis

    International Nuclear Information System (INIS)

    Yi, Longtao; Qin, Min; Wang, Kai; Peng, Shiqi; Sun, Tianxi; Liu, Zhiguo; Lin, Xue

    2016-01-01

    Confocal three-dimensional micro-X-ray fluorescence (3D-XRF) is a good surface analysis technology widely used to analyse elements and elemental distributions. However, it has rarely been applied to analyse surface topography and 3D elemental mapping in surface morphology. In this study, a surface adaptive algorithm using the progressive approximation method was designed to obtain surface topography. A series of 3D elemental mapping analyses in surface morphology were performed in laboratories to analyse painted pottery fragments from the Majiayao Culture (3300-2900 BC). To the best of our knowledge, for the first time, sample surface topography and 3D elemental mapping were simultaneously obtained. Besides, component and depth analyses were also performed using synchrotron radiation confocal 3D-XRF and tabletop confocal 3D-XRF, respectively. The depth profiles showed that the sample has a layered structure. The 3D elemental mapping showed that the red pigment, black pigment, and pottery coat contain a large amount of Fe, Mn, and Ca, respectively. From the 3D elemental mapping analyses at different depths, a 3D rendering was obtained, clearly showing the 3D distributions of the red pigment, black pigment, and pottery coat. Compared with conventional 3D scanning, this method is time-efficient for analysing 3D elemental distributions and hence especially suitable for samples with non-flat surfaces. (orig.)

  18. A major light rare-earth element (LREE) resource in the Khanneshin carbonatite complex, southern Afghanistan

    Science.gov (United States)

    Tucker, Robert D.; Belkin, Harvey E.; Schulz, Klaus J.; Peters, Stephen G.; Horton, Forrest; Buttleman, Kim; Scott, Emily R.

    2012-01-01

    The rapid rise in world demand for the rare-earth elements (REEs) has expanded the search for new REE resources. We document two types of light rare-earth element (LREE)-enriched rocks in the Khanneshin carbonatite complex of southern Afghanistan: type 1 concordant seams of khanneshite-(Ce), synchysite-(Ce), and parisite-(Ce) within banded barite-strontianite alvikite, and type 2 igneous dikes of coarse-grained carbonatite, enriched in fluorine or phosphorus, containing idiomorphic crystals of khanneshite-(Ce) or carbocernaite. Type 1 mineralized barite-strontianite alvikite averages 22.25 wt % BaO, 4.27 wt % SrO, and 3.25 wt % ∑ LREE2O3 (sum of La, Ce, Pr, and Nd oxides). Type 2 igneous dikes average 14.51 wt % BaO, 5.96 wt % SrO, and 3.77 wt % ∑ LREE2O3. A magmatic origin is clearly indicated for the type 2 LREE-enriched dikes, and type 1 LREE mineralization probably formed in the presence of LREE-rich hydrothermal fluid. Both types of LREE mineralization may be penecontemporaneous, having formed in a carbonate-rich magma in the marginal zone of the central vent, highly charged with volatile constituents (i.e., CO2, F, P2O5), and strongly enriched in Ba, Sr, and the LREE. Based on several assumptions, and employing simple geometry for the zone of LREE enrichment, we estimate that at least 1.29 Mt (million metric tonnes) of LREE2O3 is present in this part of the Khanneshin carbonatite complex.

  19. The width of the lateral element of the synaptonemal complex is determined by a multilayered organization of its components

    Energy Technology Data Exchange (ETDEWEB)

    Ortiz, Rosario, E-mail: r_oh@ciencias.unam.mx [Laboratorio de Microscopía Electrónica, Facultad de Ciencias, Universidad Nacional Autónoma de México, México DF 04510, México (Mexico); Kouznetsova, Anna, E-mail: Anna.Kouznetsova@ki.se [Department of Cell and Molecular Biology, Karolinska Institutet, Berzelius väg 35, 171 77 Stockholm (Sweden); Echeverría-Martínez, Olga M., E-mail: omem@ciencias.unam.mx [Laboratorio de Microscopía Electrónica, Facultad de Ciencias, Universidad Nacional Autónoma de México, México DF 04510, México (Mexico); Vázquez-Nin, Gerardo H., E-mail: vazqueznin@ciencias.unam.mx [Laboratorio de Microscopía Electrónica, Facultad de Ciencias, Universidad Nacional Autónoma de México, México DF 04510, México (Mexico); Hernández-Hernández, Abrahan, E-mail: abrahan.hernandez@ki.se [Department of Cell and Molecular Biology, Karolinska Institutet, Berzelius väg 35, 171 77 Stockholm (Sweden)

    2016-05-15

    The synaptonemal complex (SC) is a proteinaceous structure that holds the homologous chromosomes in close proximity while they exchange genetic material in a process known as meiotic recombination. This meiotic recombination leads to genetic variability in sexually reproducing organisms. The ultrastructure of the SC is studied by electron microscopy and it is observed as a tripartite structure. Two lateral elements (LE) separated by a central region (CR) confer its classical tripartite organization. The LEs are the anchoring platform for the replicated homologous chromosomes to properly exchange genetic material with one another. An accurate assembly of the LE is indispensable for the proper completion of meiosis. Ultrastructural studies suggested that the LE is organized as a multilayered unit. However, no validation of this model has been previously provided. In this ultrastructural study, by using mice with different genetic backgrounds that affect the LE width, we provide further evidence that support a multilayered organization of the LE. Additionally, we provide data suggesting additional roles of the different cohesin complex components in the structure of the LEs of the SC. - Highlights: • The lateral element of the synaptonemal complex is a multilayered structure. • The width of the lateral element in synaptonemal complex-null mice is different. • Two cohesin complex cores plus one axial element form a wild-type lateral element. • The layers of the lateral element can be analyzed in different null mice models.

  20. Examination of the surface coatings removed from K-East Basin fuel elements

    International Nuclear Information System (INIS)

    Abrefah, J.; Marschman, S.C.; Jenson, E.D.

    1998-05-01

    This report provides the results of studies conducted on coatings discovered on the surfaces of some N-Reactor spent nuclear fuel (SNF) elements stored at the Hanford K-East Basin. These elements had been removed from the canisters and visually examined in-basin during FY 1996 as part of a series of characterization tests. The characterization tests are being performed to support the Integrated Process Strategy developed to package, dry, transport, and store the SNF in an interim storage facility on the Hanford site. Samples of coating materials were removed from K-East canister elements 2350E and 2540E, which had been sent, along with nine other elements, to the Postirradiation Testing Laboratory (327 Building) for further characterization following the in-basin examinations. These coating samples were evaluated by Pacific Northwest National Laboratory using various analytical methods. This report is part of the overall studies to determine the drying behavior of corrosion products associated with the K-Basin fuel elements. Altogether, five samples of coating materials were analyzed. These analyses suggest that hydration of the coating materials could be an additional source of moisture in the Multi-Canister Overpacks being used to contain the fuel for storage

  1. Examination of the surface coating removed from K-East Basin fuel elements

    Energy Technology Data Exchange (ETDEWEB)

    Abrefah, J.; Marschman, S.C.; Jenson, E.D.

    1998-05-01

    This report provides the results of studies conducted on coatings discovered on the surfaces of some N-Reactor spent nuclear fuel (SNF) elements stored at the Hanford K-East Basin. These elements had been removed from the canisters and visually examined in-basin during FY 1996 as part of a series of characterization tests. The characterization tests are being performed to support the Integrated Process Strategy developed to package, dry, transport, and store the SNF in an interim storage facility on the Hanford site. Samples of coating materials were removed from K-East canister elements 2350E and 2540E, which had been sent, along with nine other elements, to the Postirradiation Testing Laboratory (327 Building) for further characterization following the in-basin examinations. These coating samples were evaluated by Pacific Northwest National Laboratory using various analytical methods. This report is part of the overall studies to determine the drying behavior of corrosion products associated with the K-Basin fuel elements. Altogether, five samples of coating materials were analyzed. These analyses suggest that hydration of the coating materials could be an additional source of moisture in the Multi-Canister Overpacks being used to contain the fuel for storage.

  2. Synthesis and physicochemical investigation of complexes of rare earth, alkaline earth elements and copper with some β-diketones

    International Nuclear Information System (INIS)

    Nichiporuk, R.V.; Pechurova, N.I.; Snezhko, N.I.; Martynenko, L.I.; Kaul', A.R.; Zanina, A.S.; Shergina, S.I.; Sokolov, I.E.

    1991-01-01

    Complexes of rare earth, alkaline earth elements and copper with 2-methoxy-2,6,6-trimethylheptanedion-3,5 as well as complexes of yttrium and barium with 2-methoxy-2,6-dimethylheptanedion-3,5 were synthesized. Prepared complexes were investigated by the methods of chemical, thermal, X-ray phase analyses, IR spectroscopy. Complex sublimation was studied at 10 -1 -10 -2 mm Hg. Complexes of rare earths and copper don't change their composition during sublimation, and sublimation of hydrated complexes of barium, strontium and calcium leads to formation of anhydrous complexes. All prepared complexes are able to transsublimate multiply and qualitatively without change of composition. All isolated complexes can be used for preparation of film oxide coatings by CVD method

  3. Coupled Finite Volume and Finite Element Method Analysis of a Complex Large-Span Roof Structure

    Science.gov (United States)

    Szafran, J.; Juszczyk, K.; Kamiński, M.

    2017-12-01

    The main goal of this paper is to present coupled Computational Fluid Dynamics and structural analysis for the precise determination of wind impact on internal forces and deformations of structural elements of a longspan roof structure. The Finite Volume Method (FVM) serves for a solution of the fluid flow problem to model the air flow around the structure, whose results are applied in turn as the boundary tractions in the Finite Element Method problem structural solution for the linear elastostatics with small deformations. The first part is carried out with the use of ANSYS 15.0 computer system, whereas the FEM system Robot supports stress analysis in particular roof members. A comparison of the wind pressure distribution throughout the roof surface shows some differences with respect to that available in the engineering designing codes like Eurocode, which deserves separate further numerical studies. Coupling of these two separate numerical techniques appears to be promising in view of future computational models of stochastic nature in large scale structural systems due to the stochastic perturbation method.

  4. Changes of electrical conductivity of the metal surface layer by the laser alloying with foreign elements

    Science.gov (United States)

    Kostrubiec, Franciszek; Pawlak, Ryszard; Raczynski, Tomasz; Walczak, Maria

    1994-09-01

    Laser treatment of the surface of materials is of major importance for many fields technology. One of the latest and most significant methods of this treatment is laser alloying consisting of introducing foreign atoms into the metal surface layer during the reaction of laser radiation with the surface. This opens up vast possibilities for the modification of properties of such a layer (obtaining layers of increased microhardness, increased resistance to electroerosion in an electric arc, etc.). Conductivity of the material is a very important parameter in case of conductive materials used for electrical contacts. The paper presents the results of studies on change in electrical conductivity of the surface layer of metals alloyed with a laser. A comparative analysis of conductivity of base metal surface layers prior to and following laser treatment has been performed. Depending on the base metal and the alloying element, optical treatment parameters allowing a required change in the surface layer conductivity have been selected. A very important property of the contact material is its resistance to plastic strain. It affects the real value of contact surface coming into contact and, along with the material conductivity, determines contact resistance and the amount of heat generated in place of contact. These quantities are directly related to the initiation and the course of an arc discharge, hence they also affect resistance to electroerosion. The parameter that reflects plastic properties with loads concentrated on a small surface, as is the case with a reciprocal contact force of two real surfaces with their irregularities being in contact, is microhardness. In the paper, the results of investigations into microhardness of modified surface layers compared with base metal microhardness have been presented.

  5. Radio elements / bottom salts separation by nano-filtration aided by complexation in a highly saline environment

    International Nuclear Information System (INIS)

    Gaubert, Eric

    1997-01-01

    This research thesis addresses the use of a membrane-based technique, nano-filtration, aided or not by complexation, for the processing of highly saline liquid effluents produced by radio-chemical decontamination. The objective is to separate non-radioactive elements (sodium nitrate) from radio-elements (caesium, strontium and actinides) in order to reduce the volume of wastes. Within the perspective of an industrial application, a system to concentrate the effluent is firstly defined. Different nano-filtration membranes are tested and reveal to be insufficient in highly saline environment. A stage of selective complexation of radio-elements is therefore considered before nano-filtration. The main factors affecting performance of nano-filtration-complexation (for a given membrane system) are identified: ionic force, pH, ligand content, trans-membrane pressure. Finally, a nano-filtration pilot is implemented to perform nano-filtration-complexation operations by remote handling on radioactive substances [fr

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

    Directory of Open Access Journals (Sweden)

    Walied A. Moussa

    2010-02-01

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

  7. Uncertainty analysis of point by point sampling complex surfaces using touch probe CMMs

    DEFF Research Database (Denmark)

    Barini, Emanuele; Tosello, Guido; De Chiffre, Leonardo

    2007-01-01

    The paper describes a study concerning point by point scanning of complex surfaces using tactile CMMs. A four factors-two level full factorial experiment was carried out, involving measurements on a complex surface configuration item comprising a sphere, a cylinder and a cone, combined in a singl...

  8. Theoretical predictions of hydrolysis and complex formation of group-4 elements Zr, Hf and Rf in HF and HCl solutions

    International Nuclear Information System (INIS)

    Pershina, V.; Trubert, D.; Le Naour, C.; Kratz, J.V.

    2002-01-01

    Fully relativistic molecular density-functional calculations of the electronic structures of hydrated, hydrolyzed and fluoride/chloride complexes have been performed for group-4 elements Zr, Hf, and element 104, Rf. Using the electronic density distribution data, relative values of the free energy change for hydrolysis and complex formation reactions were defined. The results show the following trend for the first hydrolysis step of the cationic species: Zr>Hf>Rf in agreement with experiments. For the complex formation in HF solutions, the trend to a decrease from Zr to Hf is continued with Rf, provided no hydrolysis takes place. At pH>0, further fluorination of hydrolyzed species or fluoro-complexes has an inversed trend in the group Rf≥Zr>Hf, with the difference between the elements being very small. For the complex formation in HCl solutions, the trend is continued with Rf, so that Zr>Hf>Rf independently of pH. A decisive energetic factor in hydrolysis or complex formation processes proved to be a predominant electrostatic metal-ligand interaction. Trends in the K d (distribution coefficient) values for the group-4 elements are expected to follow those of the complex formation

  9. The major-element composition of Mercury's surface from MESSENGER X-ray spectrometry.

    Science.gov (United States)

    Nittler, Larry R; Starr, Richard D; Weider, Shoshana Z; McCoy, Timothy J; Boynton, William V; Ebel, Denton S; Ernst, Carolyn M; Evans, Larry G; Goldsten, John O; Hamara, David K; Lawrence, David J; McNutt, Ralph L; Schlemm, Charles E; Solomon, Sean C; Sprague, Ann L

    2011-09-30

    X-ray fluorescence spectra obtained by the MESSENGER spacecraft orbiting Mercury indicate that the planet's surface differs in composition from those of other terrestrial planets. Relatively high Mg/Si and low Al/Si and Ca/Si ratios rule out a lunarlike feldspar-rich crust. The sulfur abundance is at least 10 times higher than that of the silicate portion of Earth or the Moon, and this observation, together with a low surface Fe abundance, supports the view that Mercury formed from highly reduced precursor materials, perhaps akin to enstatite chondrite meteorites or anhydrous cometary dust particles. Low Fe and Ti abundances do not support the proposal that opaque oxides of these elements contribute substantially to Mercury's low and variable surface reflectance.

  10. A parametric finite element method for solid-state dewetting problems with anisotropic surface energies

    Science.gov (United States)

    Bao, Weizhu; Jiang, Wei; Wang, Yan; Zhao, Quan

    2017-02-01

    We propose an efficient and accurate parametric finite element method (PFEM) for solving sharp-interface continuum models for solid-state dewetting of thin films with anisotropic surface energies. The governing equations of the sharp-interface models belong to a new type of high-order (4th- or 6th-order) geometric evolution partial differential equations about open curve/surface interface tracking problems which include anisotropic surface diffusion flow and contact line migration. Compared to the traditional methods (e.g., marker-particle methods), the proposed PFEM not only has very good accuracy, but also poses very mild restrictions on the numerical stability, and thus it has significant advantages for solving this type of open curve evolution problems with applications in the simulation of solid-state dewetting. Extensive numerical results are reported to demonstrate the accuracy and high efficiency of the proposed PFEM.

  11. The transient response for different types of erodable surface thermocouples using finite element analysis

    Directory of Open Access Journals (Sweden)

    Mohammed Hussein

    2007-01-01

    Full Text Available The transient response of erodable surface thermocouples has been numerically assessed by using a two dimensional finite element analysis. Four types of base metal erodable surface thermocouples have been examined in this study, included type-K (alumel-chromel, type-E (chromel-constantan, type-T (copper-constantan, and type-J (iron-constantan with 50 mm thick- ness for each. The practical importance of these types of thermocouples is to be used in internal combustion engine studies and aerodynamics experiments. The step heat flux was applied at the surface of the thermocouple model. The heat flux from the measurements of the surface temperature can be commonly identified by assuming that the heat transfer within these devices is one-dimensional. The surface temperature histories at different positions along the thermocouple are presented. The normalized surface temperature histories at the center of the thermocouple for different types at different response time are also depicted. The thermocouple response to different heat flux variations were considered by using a square heat flux with 2 ms width, a sinusoidal surface heat flux variation width 10 ms period and repeated heat flux variation with 2 ms width. The present results demonstrate that the two dimensional transient heat conduction effects have a significant influence on the surface temperature history measurements made with these devices. It was observed that the surface temperature history and the transient response for thermocouple type-E are higher than that for other types due to the thermal properties of this thermocouple. It was concluded that the thermal properties of the surrounding material do have an impact, but the properties of the thermocouple and the insulation materials also make an important contribution to the net response.

  12. Finite element simulation of photoacoustic fiber optic sensors for surface corrosion detection on a steel rod

    Science.gov (United States)

    Tang, Qixiang; Owusu Twumasi, Jones; Hu, Jie; Wang, Xingwei; Yu, Tzuyang

    2018-03-01

    Structural steel members have become integral components in the construction of civil engineering infrastructures such as bridges, stadiums, and shopping centers due to versatility of steel. Owing to the uniqueness in the design and construction of steel structures, rigorous non-destructive evaluation techniques are needed during construction and operation processes to prevent the loss of human lives and properties. This research aims at investigating the application of photoacoustic fiber optic transducers (FOT) for detecting surface rust of a steel rod. Surface ultrasonic waves propagation in intact and corroded steel rods was simulated using finite element method (FEM). Radial displacements were collected and short-time Fourier transform (STFT) was applied to obtain the spectrogram. It was found that the presence of surface rust between the FOT and the receiver can be detected in both time and frequency domain. In addition, spectrogram can be used to locate and quantify surface rust. Furthermore, a surface rust detection algorithm utilizing the FOT has been proposed for detection, location and quantification of the surface rust.

  13. Hybrid of Natural Element Method (NEM with Genetic Algorithm (GA to find critical slip surface

    Directory of Open Access Journals (Sweden)

    Shahriar Shahrokhabadi

    2014-06-01

    Full Text Available One of the most important issues in geotechnical engineering is the slope stability analysis for determination of the factor of safety and the probable slip surface. Finite Element Method (FEM is well suited for numerical study of advanced geotechnical problems. However, mesh requirements of FEM creates some difficulties for solution processing in certain problems. Recently, motivated by these limitations, several new Meshfree methods such as Natural Element Method (NEM have been used to analyze engineering problems. This paper presents advantages of using NEM in 2D slope stability analysis and Genetic Algorithm (GA optimization to determine the probable slip surface and the related factor of safety. The stress field is produced under plane strain condition using natural element formulation to simulate material behavior analysis utilized in conjunction with a conventional limit equilibrium method. In order to justify the preciseness and convergence of the proposed method, two kinds of examples, homogenous and non-homogenous, are conducted and results are compared with FEM and conventional limit equilibrium methods. The results show the robustness of the NEM in slope stability analysis.

  14. Symplectic geometry on moduli spaces of holomorphic bundles over complex surfaces

    OpenAIRE

    Khesin, Boris; Rosly, Alexei

    2000-01-01

    We give a comparative description of the Poisson structures on the moduli spaces of flat connections on real surfaces and holomorphic Poisson structures on the moduli spaces of holomorphic bundles on complex surfaces. The symplectic leaves of the latter are classified by restrictions of the bundles to certain divisors. This can be regarded as fixing a "complex analogue of the holonomy" of a connection along a "complex analogue of the boundary" in analogy with the real case.

  15. Catalytic polarographic currents of platinum metal complexes and their application to determination of trace concentrations of the elements

    International Nuclear Information System (INIS)

    Ezerskaya, N.A.; Kiseleva, I.N.

    1984-01-01

    Several types of catalytic electrode processes with the participation of platinum metal complexes and used for the determination of the element microconcentrations have been considered in the review. It is pointed out that to measure catalytic currents of hydrogen solutions nitroso compounds, which are prepared by heating chloride complexes of Ru(3) and (4) with NaNO 2 are used. The method is applicable for ruthenium determination in commercial nitric acid solutions. Ru determination in solution of ruthenium (4) dimeric chloride complex on graphite electrode, using catalytic currents of hydrogen, surpasses in sensitivity the determination of the element, using the method of inversion voltammetry. Certain other complexes of Ru and determination methods of ruthenium in them are considered. Hydrogen catalytic currents in the complexes solutions with organic ligands are the most perspective for analysis

  16. Radioactive elements on Mercury's surface from MESSENGER: implications for the planet's formation and evolution.

    Science.gov (United States)

    Peplowski, Patrick N; Evans, Larry G; Hauck, Steven A; McCoy, Timothy J; Boynton, William V; Gillis-Davis, Jeffery J; Ebel, Denton S; Goldsten, John O; Hamara, David K; Lawrence, David J; McNutt, Ralph L; Nittler, Larry R; Solomon, Sean C; Rhodes, Edgar A; Sprague, Ann L; Starr, Richard D; Stockstill-Cahill, Karen R

    2011-09-30

    The MESSENGER Gamma-Ray Spectrometer measured the average surface abundances of the radioactive elements potassium (K, 1150 ± 220 parts per million), thorium (Th, 220 ± 60 parts per billion), and uranium (U, 90 ± 20 parts per billion) in Mercury's northern hemisphere. The abundance of the moderately volatile element K, relative to Th and U, is inconsistent with physical models for the formation of Mercury requiring extreme heating of the planet or its precursor materials, and supports formation from volatile-containing material comparable to chondritic meteorites. Abundances of K, Th, and U indicate that internal heat production has declined substantially since Mercury's formation, consistent with widespread volcanism shortly after the end of late heavy bombardment 3.8 billion years ago and limited, isolated volcanic activity since.

  17. Corrosion product deposition on fuel element surfaces of a boiling water reactor

    International Nuclear Information System (INIS)

    Orlov, A.

    2011-01-01

    Over the last decade the problem of corrosion products deposition on light water reactor fuel elements has been extensively investigated in relation to the possibility of failures caused by them. The goal of the present study is to understand in a quantitative way the formation of such kind of deposits and to analytically understand the mechanism of formation and deposition with help of the quasi-steady state concentrations of a number of 3d metals in reactor water. Recent investigations on the complex corrosion product deposits on a Boiling Water Reactor (BWR) fuel cladding have shown that the observed layer locally presents unexpected magnetic properties. The buildup of magnetic corrosion product deposits (crud) on the fuel cladding of the BWR, Kernkraftwerk Leibstadt (KKL) Switzerland has hampered the Eddy-current based measurements of ZrO 2 layer thickness. The magnetic behavior of this layer and its axial variation on BWR fuel cladding is of interest with respect to non-destructive cladding characterization. Consequently, a cladding from a BWR was cut at elevations of 810 mm, where the layer was observed to be magnetic, and of 1810 mm where it was less magnetic. The samples were subsequently analyzed using electron probe microanalysis (EPMA), magnetic analysis and X-ray techniques (μXRF, μXRD and μXAFS). Both EPMA and μXRF have shown that the observed corrosion deposit layer which is situated on the Zircaloy corrosion layer consists mostly of 3-d elements’ oxides (Fe, Zn, Ni and Mn). The distribution of these elements within the investigated layer is rather complex and not homogeneous. The main components identified by 2D μXRD mapping inside the layer were hematite and spinel phases with the common formula (M x Fe y )[M (1-x) Fe (2-y) ]O 4 , where M = Zn, Ni, Mn. With μXRD it was clearly shown that the cell parameter of analyzed spinel is different from the one of the pure endmembers (ZnFe 2 O 4 , NiFe 2 O 4 and MnFe 2 O 4 ) proving the existence of

  18. Trace elements in rainwater and dry deposition around a smelting complex

    Energy Technology Data Exchange (ETDEWEB)

    Beavington, F

    1977-06-01

    A number of plastic raingauges were set up at various distances around a smelting complex (copper smelter and steelworks) in Wollongong, Australia, to determine the pattern of total atmospheric deposition (rainwater and dry deposition) of copper, zinc, lead, cadmium, iron and manganese. At the site nearest the smelter, total deposition of these metals (6N HCl soluble) in kg/ha over a period of twelve months was 30.7 copper, 8.4 zinc, 4.7 lead, 0.19 cadmium, 42.6 iron and 1.5 manganese. These levels were considerably higher than at a distant rural site where background levels were similar to those reported for the United Kingdom. The pattern of deposition of metals over Wollongong accords with levels of metals previously reported in surface soil, herbage and leaf vegetables.

  19. Maxwell's equations in axisymmetrical geometry: coupling H(curl) finite element in volume and H(div) finite element in surface. The numerical code FuMel

    International Nuclear Information System (INIS)

    Cambon, S.; Lacoste, P.

    2011-01-01

    We propose a finite element method to solve the axisymmetric scattering problem posed on a regular bounded domain. Here we shall show how to reduce the initial 3D problem into a truncated sum of 2D independent problems posed into a meridian plane of the object. Each of these problem results in the coupling of a partial differential equation into the interior domain and an integral equation on the surface simulating the free space. Then variational volume and boundary integral formulations of Maxwell's equation on regular surfaces are derived. We introduce some general finite element adapted to cylindrical coordinates and constructed from nodal and mixed finite element both for the interior (volume) and for the integral equation (surface). (authors)

  20. A novel pre-oxidation method for elemental mercury removal utilizing a complex vaporized absorbent

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Yi, E-mail: zhaoyi9515@163.com; Hao, Runlong; Guo, Qing

    2014-09-15

    Graphical abstract: - Highlights: • An innovative liquid-phase complex absorbent (LCA) for Hg{sup 0} removal was prepared. • A novel integrative process for Hg{sup 0} removal was proposed. • The simultaneous removal efficiencies of SO{sub 2}, NO and Hg{sup 0} were 100%, 79.5% and 80.4%, respectively. • The reaction mechanism of simultaneous removal of SO{sub 2}, NO and Hg{sup 0} was proposed. - Abstract: A novel semi-dry integrative method for elemental mercury (Hg{sup 0}) removal has been proposed in this paper, in which Hg{sup 0} was initially pre-oxidized by a vaporized liquid-phase complex absorbent (LCA) composed of a Fenton reagent, peracetic acid (CH{sub 3}COOOH) and sodium chloride (NaCl), after which Hg{sup 2+} was absorbed by the resultant Ca(OH){sub 2}. The experimental results indicated that CH{sub 3}COOOH and NaCl were the best additives for Hg{sup 0} oxidation. Among the influencing factors, the pH of the LCA and the adding rate of the LCA significantly affected the Hg{sup 0} removal. The coexisting gases, SO{sub 2} and NO, were characterized as either increasing or inhibiting in the removal process, depending on their concentrations. Under optimal reaction conditions, the efficiency for the single removal of Hg{sup 0} was 91%. Under identical conditions, the efficiencies of the simultaneous removal of SO{sub 2}, NO and Hg{sup 0} were 100%, 79.5% and 80.4%, respectively. Finally, the reaction mechanism for the simultaneous removal of SO{sub 2}, NO and Hg{sup 0} was proposed based on the characteristics of the removal products as determined by X-ray diffraction (XRD), atomic fluorescence spectrometry (AFS), the analysis of the electrode potentials, and through data from related research references.

  1. A novel pre-oxidation method for elemental mercury removal utilizing a complex vaporized absorbent

    International Nuclear Information System (INIS)

    Zhao, Yi; Hao, Runlong; Guo, Qing

    2014-01-01

    Graphical abstract: - Highlights: • An innovative liquid-phase complex absorbent (LCA) for Hg 0 removal was prepared. • A novel integrative process for Hg 0 removal was proposed. • The simultaneous removal efficiencies of SO 2 , NO and Hg 0 were 100%, 79.5% and 80.4%, respectively. • The reaction mechanism of simultaneous removal of SO 2 , NO and Hg 0 was proposed. - Abstract: A novel semi-dry integrative method for elemental mercury (Hg 0 ) removal has been proposed in this paper, in which Hg 0 was initially pre-oxidized by a vaporized liquid-phase complex absorbent (LCA) composed of a Fenton reagent, peracetic acid (CH 3 COOOH) and sodium chloride (NaCl), after which Hg 2+ was absorbed by the resultant Ca(OH) 2 . The experimental results indicated that CH 3 COOOH and NaCl were the best additives for Hg 0 oxidation. Among the influencing factors, the pH of the LCA and the adding rate of the LCA significantly affected the Hg 0 removal. The coexisting gases, SO 2 and NO, were characterized as either increasing or inhibiting in the removal process, depending on their concentrations. Under optimal reaction conditions, the efficiency for the single removal of Hg 0 was 91%. Under identical conditions, the efficiencies of the simultaneous removal of SO 2 , NO and Hg 0 were 100%, 79.5% and 80.4%, respectively. Finally, the reaction mechanism for the simultaneous removal of SO 2 , NO and Hg 0 was proposed based on the characteristics of the removal products as determined by X-ray diffraction (XRD), atomic fluorescence spectrometry (AFS), the analysis of the electrode potentials, and through data from related research references

  2. Copper complexation capacity in surface waters of the Venice Lagoon.

    Science.gov (United States)

    Delgadillo-Hinojosa, Francisco; Zirino, Alberto; Nasci, Cristina

    2008-10-01

    Total copper (Cu(T)), copper ion activity (pCu) and the copper complexation capacity (CuCC) were determined in samples of seawater collected in July 2003 from the Venice Lagoon. Cu(T) and CuCC showed considerable spatial variability: Cu(T) ranged from 1.8 to 70.0nM, whereas the CuCC varied from 195 to 573nM. pCu values varied from 11.6 to 12.6 and are consistent with those previously reported in estuarine and coastal areas (10.9-14.1). The range of Cu(T) values compares well with those reported in the past in the lagoon and in the adjacent Adriatic Sea. The highest concentrations of Cu(T) were found in samples collected near the industrial area of Porto Marghera, whereas the lowest were measured near the Chioggia and Malamocco inlets, where an intense tidally-driven renewal of seawater takes place. Although CuCC showed a high degree of spatial variability, the values recorded in the Venice Lagoon are comparable to those reported in other estuarine systems. In addition, CuCC was positively correlated with dissolved organic carbon (DOC), suggesting that organic ligands responsible for Cu complexation are part of the bulk organic matter pool in the lagoon. The CuCC:Cu(T) molar ratio was, on average 55:1, indicating that a large excess of complexation capacity exists in the Venice Lagoon. The high levels of CuCC and the narrow range of pCu indicates the importance of the role played by organic ligands in controlling the free ion Cu concentrations in the lagoon, and as a consequence, regulating its availability and/or toxicity.

  3. Complex Surface Concentration Gradients by Stenciled "Electro Click Chemistry"

    DEFF Research Database (Denmark)

    Hansen, Thomas Steen; Lind, Johan Ulrik; Daugaard, Anders Egede

    2010-01-01

    Complex one- or two-dimensional concentration gradients of alkynated molecules are produced on azidized conducting polymer substrates by stenciled "electro click chemistry". The latter describes the local electrochemical generation of catalytically active Cu(I) required to complete a "click...... reaction" between alkynes and azides at room temperature. A stencil on the counter electrode defines the shape and multiplicity of the gradient(s) on the conducting polymer substrate, while the specific reaction conditions control gradient steepness and the maximum concentration deposited. Biologically...

  4. Digital detection system of surface defects for large aperture optical elements

    International Nuclear Information System (INIS)

    Fan Yong; Chen Niannian; Gao Lingling; Jia Yuan; Wang Junbo; Cheng Xiaofeng

    2009-01-01

    Based on the light defect images against the dark background in a scattering imaging system, a digital detection system of surface defects for large aperture optical elements has been presented. In the system, the image is segmented by a multi-area self-adaptive threshold segmentation method, then a pixel labeling method based on replacing arrays is adopted to extract defect features quickly, and at last the defects are classified through back-propagation neural networks. Experiment results show that the system can achieve real-time detection and classification. (authors)

  5. Assessment of chemical element migration in soil-plant complex of Urov endemic localities of East Transbaikalia

    Science.gov (United States)

    Vadim V., Ermakov; Valentina, Danilova; Sabsbakhor, Khushvakhtova; Aklexander, Degtyarev; Sergey, Tyutikov; Victor, Berezkin; Elena, Karpova

    2014-05-01

    The comparative evaluation of the levels of biologically active chemical elements and their migration in the soil-plant complex of two Urov endemic locations in East Transbaikalia (Zolinsky and Uryumkansky) and background areas (Western Baikal region and the western area of the Trans-Baikal region) was conducted. The predominant soil-forming rocks in East Transbaikalia are weathering products of Proterozoic carbonated granitoids PR2. The surface rocks consist from granite, granodiorite, diorite quartz diorite, gabbro, norite, gabbro-norite and other. Soils - mountain and cryogenic meadow forests, mountain permafrost taiga podzolised, meadow alluvial, peaty meadow [2]. The paludification of narrow valleys and thermokarst phenomena are typical in Urov endemic localities. It reflects on the spotted of soil and differentiation of chemical composition of soils and plants. Most of the chemical elements in soils were determined by means of X-ray fluorescence, and trace elements in soils and plants - by atomic absorption spectrometry. The selenium content was measured by spectrofluorimetric method [3]. The research processed by methods of variation statistics. It was found that the soils of two locations of the Urov subregion of the biosphere were more enriched with iron, barium, calcium, uranium, thorium, phosphorus, and to a lesser extent strontium compared to background soils. The ratio of Ca: P was significantly higher in the soil of background areas, and Ca: Sr, on the contrary, in endemic soils. In assessing the migration of trace elements in soil-plant complex by means of the total content of trace elements and biological absorption coefficient found a marked accumulation by plants manganese, chromium, arsenic and weak plants accumulation of cobalt and nickel. Soil landscape is not much different in content of selenium, but its migration in plants was reduced in places of spread of Urov disease [1]. The concentrators of cadmium (leaves of different species of willow

  6. Spatial Distribution and Fuzzy Health Risk Assessment of Trace Elements in Surface Water from Honghu Lake.

    Science.gov (United States)

    Li, Fei; Qiu, Zhenzhen; Zhang, Jingdong; Liu, Chaoyang; Cai, Ying; Xiao, Minsi

    2017-09-04

    Previous studies revealed that Honghu Lake was polluted by trace elements due to anthropogenic activities. This study investigated the spatial distribution of trace elements in Honghu Lake, and identified the major pollutants and control areas based on the fuzzy health risk assessment at screening level. The mean total content of trace elements in surface water decreased in the order of Zn (18.04 μg/L) > Pb (3.42 μg/L) > Cu (3.09 μg/L) > Cr (1.63 μg/L) > As (0.99 μg/L) > Cd (0.14 μg/L), within limits of Drinking Water Guidelines. The results of fuzzy health risk assessment indicated that there was no obvious non-carcinogenic risk to human health, while carcinogenic risk was observed in descending order of As > Cr > Cd > Pb. As was regarded to have the highest carcinogenic risk among selected trace elements because it generally accounted for 64% of integrated carcinogenic risk. Potential carcinogenic risk of trace elements in each sampling site was approximately at medium risk level (10 -5 to 10 -4 ). The areas in the south (S4, S13, and S16) and northeast (S8, S18, and S19) of Honghu Lake were regarded as the risk priority control areas. However, the corresponding maximum memberships of integrated carcinogenic risk in S1, S3, S10-S13, S15, and S18 were of relatively low credibility (50-60%), and may mislead the decision-makers in identifying the risk priority areas. Results of fuzzy assessment presented the subordinate grade and corresponding reliability of risk, and provided more full-scale results for decision-makers, which made up for the deficiency of certainty assessment to a certain extent.

  7. Tribological coatings for complex mechanical elements produced by supersonic cluster beam deposition of metal dichalcogenide nanoparticles

    Science.gov (United States)

    Piazzoni, C.; Buttery, M.; Hampson, M. R.; Roberts, E. W.; Ducati, C.; Lenardi, C.; Cavaliere, F.; Piseri, P.; Milani, P.

    2015-07-01

    Fullerene-like MoS2 and WS2 nanoparticles can be used as building blocks for the fabrication of fluid and solid lubricants. Metal dichalcogenide films have a very low friction coefficient in vacuum, therefore they have mostly been used as solid lubricants in space and vacuum applications. Unfortunately, their use is significantly hampered by the fact that in the presence of humidity, oxygen and moisture, the low-friction properties of these materials rapidly degrade due to oxidation. The use of closed-cage MoS2 and WS2 nanoparticles may eliminate this problem, although the fabrication of lubricant thin films starting from dichalcogenide nanoparticles is, to date, a difficult task. Here we demonstrate the use of supersonic cluster beam deposition for the coating of complex mechanical elements (angular contact ball bearings) with nanostructured MoS2 and WS2 thin films. We report structural and tribological characterization of the coatings in view of the optimization of tribological performances for aerospace applications.

  8. SimulaTE: simulating complex landscapes of transposable elements of populations.

    Science.gov (United States)

    Kofler, Robert

    2018-04-15

    Estimating the abundance of transposable elements (TEs) in populations (or tissues) promises to answer many open research questions. However, progress is hampered by the lack of concordance between different approaches for TE identification and thus potentially unreliable results. To address this problem, we developed SimulaTE a tool that generates TE landscapes for populations using a newly developed domain specific language (DSL). The simple syntax of our DSL allows for easily building even complex TE landscapes that have, for example, nested, truncated and highly diverged TE insertions. Reads may be simulated for the populations using different sequencing technologies (PacBio, Illumina paired-ends) and strategies (sequencing individuals and pooled populations). The comparison between the expected (i.e. simulated) and the observed results will guide researchers in finding the most suitable approach for a particular research question. SimulaTE is implemented in Python and available at https://sourceforge.net/projects/simulates/. Manual https://sourceforge.net/p/simulates/wiki/Home/#manual; Test data and tutorials https://sourceforge.net/p/simulates/wiki/Home/#walkthrough; Validation https://sourceforge.net/p/simulates/wiki/Home/#validation. robert.kofler@vetmeduni.ac.at.

  9. Improved Dynamic Analysis method for quantitative PIXE and SXRF element imaging of complex materials

    International Nuclear Information System (INIS)

    Ryan, C.G.; Laird, J.S.; Fisher, L.A.; Kirkham, R.; Moorhead, G.F.

    2015-01-01

    The Dynamic Analysis (DA) method in the GeoPIXE software provides a rapid tool to project quantitative element images from PIXE and SXRF imaging event data both for off-line analysis and in real-time embedded in a data acquisition system. Initially, it assumes uniform sample composition, background shape and constant model X-ray relative intensities. A number of image correction methods can be applied in GeoPIXE to correct images to account for chemical concentration gradients, differential absorption effects, and to correct images for pileup effects. A new method, applied in a second pass, uses an end-member phase decomposition obtained from the first pass, and DA matrices determined for each end-member, to re-process the event data with each pixel treated as an admixture of end-member terms. This paper describes the new method and demonstrates through examples and Monte-Carlo simulations how it better tracks spatially complex composition and background shape while still benefitting from the speed of DA.

  10. BET Bromodomain Inhibition Releases the Mediator Complex from Select cis-Regulatory Elements.

    Science.gov (United States)

    Bhagwat, Anand S; Roe, Jae-Seok; Mok, Beverly Y L; Hohmann, Anja F; Shi, Junwei; Vakoc, Christopher R

    2016-04-19

    The bromodomain and extraterminal (BET) protein BRD4 can physically interact with the Mediator complex, but the relevance of this association to the therapeutic effects of BET inhibitors in cancer is unclear. Here, we show that BET inhibition causes a rapid release of Mediator from a subset of cis-regulatory elements in the genome of acute myeloid leukemia (AML) cells. These sites of Mediator eviction were highly correlated with transcriptional suppression of neighboring genes, which are enriched for targets of the transcription factor MYB and for functions related to leukemogenesis. A shRNA screen of Mediator in AML cells identified the MED12, MED13, MED23, and MED24 subunits as performing a similar regulatory function to BRD4 in this context, including a shared role in sustaining a block in myeloid maturation. These findings suggest that the interaction between BRD4 and Mediator has functional importance for gene-specific transcriptional activation and for AML maintenance. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

  11. Identification of rare earth elements by their fluorescence complexes with tetracycline

    International Nuclear Information System (INIS)

    Zanotti-Cavazzoni, J.C.; Boveda V, J.C.; Abrao, A.

    1994-01-01

    A procedure for identification of rare earth elements (REE) based on the complex formation with tetracycline (TC) and visual observation under ultraviolet light is described. One micro drop of REE chloride is placed over the filter paper impregnated with tetracycline and previously dried before use. After dried (30-60 O C) the paper is examined under the UV light. In a second procedure for the identification of mixture of REE a drop of the analyte is added over a filter paper strip impregnated with TC followed by a chromatographic development using a 2:1:1:1 (vol/vol) ethanol, acetone, ether and 1% acetic acid mixture of pH 5,8. After dried, the strip is observed under UV light. Sc, Y, La, Dy, Ho and Lu exhibited high yellow fluorescence; Gd, Tm and Yb a weak yellow; Ce an intense violet; Pr, ND, Sm and Tb violet: Eu a high red fluorescence and Er a violet brown wish, not well defined. It is possible to identify for instance 0.3 ug Ce (concentration 6 mg/L) and 0.2 ug Er (concentration 6 mg/L). Preliminary experiments indicated that those REE-TC chelates can be used for the identification and determination of the REE by spectro fluorimetry. (author). 30 refs

  12. Improved Dynamic Analysis method for quantitative PIXE and SXRF element imaging of complex materials

    Energy Technology Data Exchange (ETDEWEB)

    Ryan, C.G., E-mail: chris.ryan@csiro.au; Laird, J.S.; Fisher, L.A.; Kirkham, R.; Moorhead, G.F.

    2015-11-15

    The Dynamic Analysis (DA) method in the GeoPIXE software provides a rapid tool to project quantitative element images from PIXE and SXRF imaging event data both for off-line analysis and in real-time embedded in a data acquisition system. Initially, it assumes uniform sample composition, background shape and constant model X-ray relative intensities. A number of image correction methods can be applied in GeoPIXE to correct images to account for chemical concentration gradients, differential absorption effects, and to correct images for pileup effects. A new method, applied in a second pass, uses an end-member phase decomposition obtained from the first pass, and DA matrices determined for each end-member, to re-process the event data with each pixel treated as an admixture of end-member terms. This paper describes the new method and demonstrates through examples and Monte-Carlo simulations how it better tracks spatially complex composition and background shape while still benefitting from the speed of DA.

  13. Understanding Epistatic Interactions between Genes Targeted by Non-coding Regulatory Elements in Complex Diseases

    Directory of Open Access Journals (Sweden)

    Min Kyung Sung

    2014-12-01

    Full Text Available Genome-wide association studies have proven the highly polygenic architecture of complex diseases or traits; therefore, single-locus-based methods are usually unable to detect all involved loci, especially when individual loci exert small effects. Moreover, the majority of associated single-nucleotide polymorphisms resides in non-coding regions, making it difficult to understand their phenotypic contribution. In this work, we studied epistatic interactions associated with three common diseases using Korea Association Resource (KARE data: type 2 diabetes mellitus (DM, hypertension (HT, and coronary artery disease (CAD. We showed that epistatic single-nucleotide polymorphisms (SNPs were enriched in enhancers, as well as in DNase I footprints (the Encyclopedia of DNA Elements [ENCODE] Project Consortium 2012, which suggested that the disruption of the regulatory regions where transcription factors bind may be involved in the disease mechanism. Accordingly, to identify the genes affected by the SNPs, we employed whole-genome multiple-cell-type enhancer data which discovered using DNase I profiles and Cap Analysis Gene Expression (CAGE. Assigned genes were significantly enriched in known disease associated gene sets, which were explored based on the literature, suggesting that this approach is useful for detecting relevant affected genes. In our knowledge-based epistatic network, the three diseases share many associated genes and are also closely related with each other through many epistatic interactions. These findings elucidate the genetic basis of the close relationship between DM, HT, and CAD.

  14. Hydration energies and specific influence of oxo complexes and high coordination numbers on the predicted chemistry of superheavy elements

    International Nuclear Information System (INIS)

    Jorgensen, C.K.; Penneman, R.A.

    1975-01-01

    On the basis of an analysis of the known ionization energies of gaseous ions and aqua ions of the 3d, 4f, and 6d transition groups and the radius effects, the chemistry of the superheavy elements is predicted. The formation of aqua ion and oxo complexes in the elements with Z below 121 is considered. It is probable that the series from 123 to 140 constitute a close analogy to the lanthanides with Th-like chemistry. Above Z = 140 the elements will probably displace a transition group behavior. A brief comment is made on the analytical aspects to be expected. (U.S.)

  15. Experimental verification of active IR stealth technology by controlling the surface temperature using a thermoelectric element

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Dong Geon; Han, Kuk Il; Choi, Jun Hyuk; Kim, Tae Kuk [Dept. of Mechanical Engineering, Chung Ang University, Seoul (Korea, Republic of)

    2016-10-15

    In this paper, we propose a technique for IR low-observability that uses an active IR signal tuning through the real time control of the object surface temperature according to the varying background environment. This is achieved by applying the proper object surface temperature obtained to result in the minimum radiance difference between the object and the background. Experimental verification by using the thermoelectric temperature control element shows that the IR radiance contrast between the object and the background can be reduced up to 99% during the night and up to 95% during the day time as compared to the un-tuned original radiance contrast values. The stealth technology demonstrated in this paper may be applied for many military systems needed for the IR stealth performance when a suitable temperature control unit is developed.

  16. Experimental verification of active IR stealth technology by controlling the surface temperature using a thermoelectric element

    International Nuclear Information System (INIS)

    Kim, Dong Geon; Han, Kuk Il; Choi, Jun Hyuk; Kim, Tae Kuk

    2016-01-01

    In this paper, we propose a technique for IR low-observability that uses an active IR signal tuning through the real time control of the object surface temperature according to the varying background environment. This is achieved by applying the proper object surface temperature obtained to result in the minimum radiance difference between the object and the background. Experimental verification by using the thermoelectric temperature control element shows that the IR radiance contrast between the object and the background can be reduced up to 99% during the night and up to 95% during the day time as compared to the un-tuned original radiance contrast values. The stealth technology demonstrated in this paper may be applied for many military systems needed for the IR stealth performance when a suitable temperature control unit is developed

  17. Intelligent detection of cracks in metallic surfaces using a waveguide sensor loaded with metamaterial elements.

    Science.gov (United States)

    Ali, Abdulbaset; Hu, Bing; Ramahi, Omar

    2015-05-15

    This work presents a real life experiment of implementing an artificial intelligence model for detecting sub-millimeter cracks in metallic surfaces on a dataset obtained from a waveguide sensor loaded with metamaterial elements. Crack detection using microwave sensors is typically based on human observation of change in the sensor's signal (pattern) depicted on a high-resolution screen of the test equipment. However, as demonstrated in this work, implementing artificial intelligence to classify cracked from non-cracked surfaces has appreciable impact in terms of sensing sensitivity, cost, and automation. Furthermore, applying artificial intelligence for post-processing data collected from microwave sensors is a cornerstone for handheld test equipment that can outperform rack equipment with large screens and sophisticated plotting features. The proposed method was tested on a metallic plate with different cracks and the obtained experimental results showed good crack classification accuracy rates.

  18. Hydrodynamics of free surface flows modelling with the finite element method

    CERN Document Server

    Hervouet, Jean-Michel

    2007-01-01

    A definitive guide for accurate state-of-the-art modelling of free surface flows Understanding the dynamics of free surface flows is the starting point of many environmental studies, impact studies, and waterworks design. Typical applications, once the flows are known, are water quality, dam impact and safety, pollutant control, and sediment transport. These studies used to be done in the past with scale models, but these are now being replaced by numerical simulation performed by software suites called "hydro-informatic systems". The Telemac system is the leading software package worldwide, and has been developed by Electricité de France and Jean-Michel Hervouet, who is the head and main developer of the Telemac project. Written by a leading authority on Computational Fluid Dynamics, the book aims to provide environmentalists, hydrologists, and engineers using hydro-informatic systems such as Telemac and the finite element method, with the knowledge of the basic principles, capabilities, different hypothese...

  19. On the electronic structure of 5g1 complexes of element 125: a quasi - relativistic MS-Xα study

    International Nuclear Information System (INIS)

    Makhyoun, M.A.

    1988-01-01

    Quasi-relativistic SCF Xα calculations are reported for the hypothetical complexes E0 2 2+ , EF 6 (E = element 125) and the 5f 1 ion Np0 2 2 + . The calculations indicate that the E complexes have a 5g 1 outer electronic configuration with good agreement with previous predictions. The ligand field energy diagram for G 1 system in 0 h symmetry in discussed in relation to the obtained X α results

  20. Determination of planetary surfaces elemental composition by gamma and neutron spectroscopy

    International Nuclear Information System (INIS)

    Diez, B.

    2009-06-01

    Measuring the neutron and gamma ray fluxes produced by the interaction of galactic cosmic rays with planetary surfaces allow constraining the chemical composition of the upper tens of centimeters of material. Two different angles are proposed to study neutron and gamma spectroscopy: data processing and data interpretation. The present work is in line with two experiments, the Mars Odyssey Neutron Spectrometer (MONS) and the Selene Gamma Ray Spectrometer. A review of the processing operations applied to the MONS dataset is proposed. The resulting dataset is used to determine the depth of the hydrogen deposits below the Martian surface. In water depleted regions, neutron data allow constraining the concentration in elements likely to interact with neutrons. The confrontation of these results to those issued from the Gamma Ray Spectrometer onboard Mars Odyssey provides interesting insight on the geologic context of the Central Elysium Planitia region. These martian questions are followed by the study of the Selene gamma ray data. Although only preliminary processing has been done to date, qualitative lunar maps of major elements (Fe, Ca, Si, Ti, Mg, K, Th, U) have already been realized. (author)

  1. Finite element modelling of Plantar Fascia response during running on different surface types

    Science.gov (United States)

    Razak, A. H. A.; Basaruddin, K. S.; Salleh, A. F.; Rusli, W. M. R.; Hashim, M. S. M.; Daud, R.

    2017-10-01

    Plantar fascia is a ligament found in human foot structure located beneath the skin of human foot that functioning to stabilize longitudinal arch of human foot during standing and normal gait. To perform direct experiment on plantar fascia seems very difficult since the structure located underneath the soft tissue. The aim of this study is to develop a finite element (FE) model of foot with plantar fascia and investigate the effect of the surface hardness on biomechanical response of plantar fascia during running. The plantar fascia model was developed using Solidworks 2015 according to the bone structure of foot model that was obtained from Turbosquid database. Boundary conditions were set out based on the data obtained from experiment of ground reaction force response during running on different surface hardness. The finite element analysis was performed using Ansys 14. The results found that the peak of stress and strain distribution were occur on the insertion of plantar fascia to bone especially on calcaneal area. Plantar fascia became stiffer with increment of Young’s modulus value and was able to resist more loads. Strain of plantar fascia was decreased when Young’s modulus increased with the same amount of loading.

  2. Major and trace elements in mouse bone measured by surface and bulk sensitive methods

    International Nuclear Information System (INIS)

    Benkoe, I.; Geresi, K.; Ungvari, E.; Szabo, B.; Paripas, B.

    2011-01-01

    Complete text of publication follows. In the past years an increasing research interest turned to the accurate determination of the components of bone samples. These investigations focused on both the major and trace elements in the bone. Work in this field is strongly motivated because various major and trace element concentrations can be good indicators of several diseases. Number of studies also focused on the determination of the components both in the organic and inorganic parts of the bone separately, because they both have role during bone remodeling processes. Also important to note that bone can be one of the final destinations in the body where toxic elements are deposited. In this work we performed various surface and bulk sensitive analyses for the mouse bone samples to determine its major and trace element components. We have shown concentration profiles for various major and observable trace elements of the mouse bone. We found, in accordance with our expectation, that the mostly surface sensitive XPS technique is not suitable to determine the concentration of the trace elements in bone samples. It was also shown that XPS is a valuable tool not only in the determination of the chemical states of the major components of the bone powder but in the quantitative determination of their relative concentrations. Both the major and the trace elements of the bone samples are determined using PIXE and SNMS spectra. Although the information depths are very different for PIXE (a few tens of micrometer) and for XPS analysis (a few nanometers), our present PIXE result, using the bone sample in its original form for the concentration ratio between Ca and P is in excellent agreement with the XPS results using calcinated mouse bone powder. Discrepancy in Ca/Mg ratio (PIXE: 35.7 and XPS: 12.7) maybe due to many factors, which influence this ratio in bone samples. In the case of PIXE we studied native bones and determined composition of the compact bone at outside

  3. Acid-base properties of complexes of 3 group elements with tetra-4-tert. butylphthalocyanine. [Elements: Al, Ga, In, Sc

    Energy Technology Data Exchange (ETDEWEB)

    Borovkov, N Yu; Akopov, A S

    1987-01-01

    Step-like constants of pKn complex ionization of In and Sc with tetra-4-tert.butylphthalocyanine in CH/sub 3/COOH-H/sub 2/SO/sub 4/ and B-CH/sub 3/COOH-H/sub 2/SO/sub 4/, where B is antipyrine or urea are determined. They have the next values at n equalling 1, 2, 3, 4: +2.70+-0.30; -0.26+-0.09; -3.70+-0.20; -6.10+-0.20 for HOIn phthalocyanine substituted correspondingly. Effect of the methane atom nature on the basicity of phthalocyanine nitrogen mesonic atoms is considered. Using the conductometry method, it is established that phthalocyanines in concentrated H/sub 2/SO/sub 4/ form both completely protonated shapes and contact ion pairs.

  4. Simulation of Missing Pellet Surface thermal behavior with 3D dynamic gap element

    International Nuclear Information System (INIS)

    Kim, Hyo Chan; Yang, Yong Sik; Koo, Yang Hyun; Kang, Chang Hak; Lee Sung Uk; Yang, Dong Yol

    2014-01-01

    Most of the fuel performance codes that are able to simulate a multidimensional analysis are used to calculate the radial temperature distribution and perform a multidimensional mechanical analysis based on a one-dimensional (1D) temperature result. The FRAPCON-FRAPTRAN code system incorporates a 1D thermal module and two-dimensional (2D) mechanical module when FEM option is activated. In this method, the multidimensional gap conductance model is not required because one-dimensional thermal analysis is carried out. On the other hand, a gap conductance model for a multi-dimension should be developed in the code to perform a multidimensional thermal analysis. ALCYONE developed by CEA introduces an equivalent heat convection coefficient that represents the multidimensional gap conductance. However, the code does not employ dynamic gap conductance which is a function of gap thickness and gap characteristics in direct. The BISON code, which has been developed by INL (Idaho National Laboratory), employed a thermo-mechanical contact method that is specifically designed for tightly-coupled implicit solutions that employ Jacobian-free solution methods. Owing to tightly-coupled implicit solutions, the BISON code solves gap conductance and gap thickness simultaneously with given boundary conditions. In this paper, 3D dynamic gap element has been proposed to resolve convergence issue and nonlinear characteristic of multidimensional gap conductance. To evaluate 3D dynamic gap element module, 3D thermomechanical module using FORTRAN77 has been implemented incorporating 3D dynamic gap element. To demonstrate effect of 3D dynamic gap element, thermal behavior of missing pellet surface (MPS) has been simulated by the developed module. LWR fuel performance codes should incorporate thermo-mechanical loop to solve gap conductance problem, iteratively. However, gap conductance in multidimensional model is difficult issue owing to its nonlinearity and convergence characteristics. In

  5. Surface and permeability properties of membranes from polyelectrolyte complexes and polyelectrolyte surfactant complexes

    Czech Academy of Sciences Publication Activity Database

    Schwarz, H. H.; Lukáš, Jaromír; Richau, K.

    2003-01-01

    Roč. 218, 1-2 (2003), s. 1-9 ISSN 0376-7388 R&D Projects: GA AV ČR KSK4050111 Keywords : polyelectrolyte complex membranes * pervaporation * dehydration of organics Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.081, year: 2003

  6. Technology of magnetic abrasive finishing in machining of difficult-to-machine alloy complex surface

    Directory of Open Access Journals (Sweden)

    Fujian MA

    2016-10-01

    Full Text Available The technology of magnetic abrasive finishing is one of the important finishing technologies. Combining with low-frequency vibration and ultrasonic vibration, it can attain higher precision, quality and efficiency. The characteristics and the related current research of magnetic abrasive finishing, vibration assisted magnetic abrasive finishing and ultrasonic assisted magnetic abrasive finishing are introduced. According to the characteristics of the difficult-to-machine alloy's complex surface, the important problems for further study are presented to realize the finishing of complex surface with the technology of magnetic abrasive finishing, such as increasing the machining efficiency by enhancing the magnetic flux density of machining gap and compounding of magnetic energy and others, establishing of the control function during machining and the process planning method for magnetic abrasive finishing of complex surface under the space geometry restraint of complex surface on magnetic pole, etc.

  7. Chromate Adsorption on Selected Soil Minerals: Surface Complexation Modeling Coupled with Spectroscopic Investigation.

    Czech Academy of Sciences Publication Activity Database

    Veselská, V.; Fajgar, Radek; Číhalová, S.; Bolanz, R.M.; Göttlicher, J.; Steininger, R.; Siddique, J.A.; Komárek, M.

    2016-01-01

    Roč. 318, NOV 15 (2016), s. 433-442 ISSN 0304-3894 Institutional support: RVO:67985858 Keywords : surface complexation modeling * chromate * soil minerals Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 6.065, year: 2016

  8. Characterization of soils from an industrial complex contaminated with elemental mercury

    International Nuclear Information System (INIS)

    Miller, Carrie L.; Watson, David B.; Lester, Brian P.; Lowe, Kenneth A.; Pierce, Eric M.; Liang, Liyuan

    2013-01-01

    Historical use of liquid elemental mercury (Hg(0) l ) at the Y-12 National Security Complex in Oak Ridge, TN, USA, resulted in large deposits of Hg(0) l in the soils. The fate and distribution of the spilled Hg(0) are not well characterized. In this study we evaluated analytical tools for characterizing the speciation of Hg in the contaminated soils and then used the analytical techniques to examine the speciation of Hg in two soil cores collected at the site. These include x-ray fluorescence (XRF), soil Hg(0) headspace analysis, and total Hg determination by acid digestion coupled with cold vapor atomic absorption (HgT). XRF was not found to be suitable for evaluating Hg concentrations in heterogeneous soils containing low concentration of Hg or Hg(0) because Hg concentrations determined using this method were lower than those determined by HgT analysis and the XRF detection limit is 20 mg/kg. Hg(0) g headspace analysis coupled with HgT measurements yielded good results for examining the presence of Hg(0) l in soils and the speciation of Hg. The two soil cores are highly heterogeneous in both the depth and extent of Hg contamination, with Hg concentrations ranging from 0.05 to 8400 mg/kg. In the first core, Hg(0) l was distributed throughout the 3.2 m depth, whereas the second core, from a location 12 m away, contained Hg(0) l in a 0.3 m zone only. Sequential extractions showed organically associated Hg dominant at depths with low Hg concentration. Soil from the zone of groundwater saturation showed reducing conditions and the Hg is likely present as Hg-sulfide species. At this depth, lateral Hg transport in the groundwater may be a source of Hg detected in the soil at the deeper soil depths. Overall, characterization of soils containing Hg(0) l is difficult because of the heterogeneous distribution of Hg within the soils. This is exacerbated in industrial facilities where fill materials make up much of the soils and historical and continued reworking of the

  9. The Mr 30,000-33,000 major protein components of the lateral elements of synaptonemal complexes of the rat

    NARCIS (Netherlands)

    Lammers, H.

    1999-01-01

    Synaptonemal complexes (SCs) are intranuclear structures which are formed during meiotic prophase between homologous chromosomes. The SC consists of two protein-rich axes, either of which is found at the basis of one of the homologous chromosomes. These axes, called lateral elements (LEs),

  10. Novel types of staphylococcal cassette chromosome mec elements identified in clonal complex 398 methicillin-resistant Staphylococcus aureus strains.

    NARCIS (Netherlands)

    Li, S.; Skov, R.L.; Han, X.; Larsen, A.R.; Larsen, J.; Sorum, M.; Wulf, M.; Voss, A.; Hiramatsu, K.; Ito, T.

    2011-01-01

    The structures of staphylococcal cassette chromosome mec (SCCmec) elements carried by 31 clonal complex 398 (CC398) methicillin-resistant Staphylococcus aureus (MRSA) strains isolated from the participants at a conference were analyzed. The SCCmecs were classified into novel types, namely, IX, X,

  11. Coordination chemistry of actinide elements: preparation of new uranium complexes with schiff bases and their characterization (Preprint No. CT-31)

    International Nuclear Information System (INIS)

    Hingorani, S.; Reddy, P.S.N.; Agarwala, B.V.

    1988-02-01

    The Schiff bases, o-vanillin semicarbazone (oVSC) and 2-pyridine carboxaldehyde isonicotinoyl hydrazone (PCINH) have been prepared and their novel complexes with dioxouranium(VI) have been synthesized and characterized by IR spectra, elemental analysis and other physico-chemical techniques. (author)

  12. Numerical investigation of shape domain effect to its elasticity and surface energy using adaptive finite element method

    Science.gov (United States)

    Alfat, Sayahdin; Kimura, Masato; Firihu, Muhammad Zamrun; Rahmat

    2018-05-01

    In engineering area, investigation of shape effect in elastic materials was very important. It can lead changing elasticity and surface energy, and also increase of crack propagation in the material. A two-dimensional mathematical model was developed to investigation of elasticity and surface energy in elastic material by Adaptive Finite Element Method. Besides that, behavior of crack propagation has observed for every those materials. The government equations were based on a phase field approach in crack propagation model that developed by Takaishi-Kimura. This research has varied four shape domains where physical properties of materials were same (Young's modulus E = 70 GPa and Poisson's ratio ν = 0.334). Investigation assumptions were; (1) homogeneous and isotropic material, (2) there was not initial cracking at t = 0, (3) initial displacement was zero [u1, u2] = 0) at initial condition (t = 0), and (4) length of time simulation t = 5 with interval Δt = 0.005. Mode I/II or mixed mode crack propagation has been used for the numerical investigation. Results of this studies were very good and accurate to show changing energy and behavior of crack propagation. In the future time, this research can be developed to complex phenomena and domain. Furthermore, shape optimization can be investigation by the model.

  13. Surface Plasmon Resonance Investigations of Bioselective Element Based on the Recombinant Protein A for Immunoglobulin Detection

    Science.gov (United States)

    Bakhmachuk, A.; Gorbatiuk, O.; Rachkov, A.; Dons'koi, B.; Khristosenko, R.; Ushenin, I.; Peshkova, V.; Soldatkin, A.

    2017-02-01

    The developed surface plasmon resonance (SPR) biosensor based on the recombinant Staphylococcal protein A with an additional cysteine residue (SPA-Cys) used as a biorecognition component showed a good selectivity and sensitivity for the immunoglobulin detection. The developed biosensor with SPA-Cys-based bioselective element can also be used as a first step of immunosensor creation. The successful immobilization of SPA-Cys on the nanolayer gold sensor surface of the SPR spectrometer was performed. The efficiency of blocking nonspecific sorption sites on the sensor surface with milk proteins, gelatin, BSA, and HSA was studied, and a rather high efficiency of using gelatin was confirmed. The SPR biosensor selectively interacted with IgG and did not interact with the control proteins. The linear dependence of the sensor response on the IgG concentration in the range from 2 to 10 μg/ml was shown. Using the calibration curve, the IgG concentration was measured in the model samples. The determined concentrations are in good agreement ( r 2 = 0.97) with the given concentration of IgG.

  14. Extended volume and surface scatterometer for optical characterization of 3D-printed elements

    Science.gov (United States)

    Dannenberg, Florian; Uebeler, Denise; Weiß, Jürgen; Pescoller, Lukas; Weyer, Cornelia; Hahlweg, Cornelius

    2015-09-01

    The use of 3d printing technology seems to be a promising way for low cost prototyping, not only of mechanical, but also of optical components or systems. It is especially useful in applications where customized equipment repeatedly is subject to immediate destruction, as in experimental detonics and the like. Due to the nature of the 3D-printing process, there is a certain inner texture and therefore inhomogeneous optical behaviour to be taken into account, which also indicates mechanical anisotropy. Recent investigations are dedicated to quantification of optical properties of such printed bodies and derivation of corresponding optimization strategies for the printing process. Beside mounting, alignment and illumination means, also refractive and reflective elements are subject to investigation. The proposed measurement methods are based on an imaging nearfield scatterometer for combined volume and surface scatter measurements as proposed in previous papers. In continuation of last year's paper on the use of near field imaging, which basically is a reflective shadowgraph method, for characterization of glossy surfaces like printed matter or laminated material, further developments are discussed. The device has been extended for observation of photoelasticity effects and therefore homogeneity of polarization behaviour. A refined experimental set-up is introduced. Variation of plane of focus and incident angle are used for separation of various the images of the layers of the surface under test, cross and parallel polarization techniques are applied. Practical examples from current research studies are included.

  15. Gaseous elemental mercury (GEM emissions from snow surfaces in northern New York.

    Directory of Open Access Journals (Sweden)

    J Alexander Maxwell

    Full Text Available Snow surface-to-air exchange of gaseous elemental mercury (GEM was measured using a modified Teflon fluorinated ethylene propylene (FEP dynamic flux chamber (DFC in a remote, open site in Potsdam, New York. Sampling was conducted during the winter months of 2011. The inlet and outlet of the DFC were coupled with a Tekran Model 2537A mercury (Hg vapor analyzer using a Tekran Model 1110 two port synchronized sampler. The surface GEM flux ranged from -4.47 ng m(-2 hr(-1 to 9.89 ng m(-2 hr(-1. For most sample periods, daytime GEM flux was strongly correlated with solar radiation. The average nighttime GEM flux was slightly negative and was not well correlated with any of the measured meteorological variables. Preliminary, empirical models were developed to estimate GEM emissions from snow surfaces in northern New York. These models suggest that most, if not all, of the Hg deposited with and to snow is reemitted to the atmosphere.

  16. Gaseous elemental mercury (GEM) emissions from snow surfaces in northern New York.

    Science.gov (United States)

    Maxwell, J Alexander; Holsen, Thomas M; Mondal, Sumona

    2013-01-01

    Snow surface-to-air exchange of gaseous elemental mercury (GEM) was measured using a modified Teflon fluorinated ethylene propylene (FEP) dynamic flux chamber (DFC) in a remote, open site in Potsdam, New York. Sampling was conducted during the winter months of 2011. The inlet and outlet of the DFC were coupled with a Tekran Model 2537A mercury (Hg) vapor analyzer using a Tekran Model 1110 two port synchronized sampler. The surface GEM flux ranged from -4.47 ng m(-2) hr(-1) to 9.89 ng m(-2) hr(-1). For most sample periods, daytime GEM flux was strongly correlated with solar radiation. The average nighttime GEM flux was slightly negative and was not well correlated with any of the measured meteorological variables. Preliminary, empirical models were developed to estimate GEM emissions from snow surfaces in northern New York. These models suggest that most, if not all, of the Hg deposited with and to snow is reemitted to the atmosphere.

  17. Two dimensional finite element thermal model of laser surface glazing for H13 tool steel

    Science.gov (United States)

    Kabir, I. R.; Yin, D.; Naher, S.

    2016-10-01

    A two dimensional (2D) transient thermal model with line-heat-source was developed by Finite Element Method (FEM) for laser surface glazing of H13 tool steel using commercial software-ANSYS 15. The geometry of the model was taken as a transverse circular cross-section of cylindrical specimen. Two different power levels (300W, 200W) were used with 0.2mm width of laser beam and 0.15ms exposure time. Temperature distribution, heating and cooling rates, and the dimensions of modified surface were analysed. The maximum temperatures achieved were 2532K (2259°C) and 1592K (1319°C) for laser power 300W and 200W respectively. The maximum cooling rates were 4.2×107 K/s for 300W and 2×107 K/s for 200W. Depths of modified zone increased with increasing laser power. From this analysis, it can be predicted that for 0.2mm beam width and 0.15ms time exposer melting temperature of H13 tool steel is achieved within 200-300W power range of laser beam in laser surface glazing.

  18. Identification of Uranyl Surface Complexes an Ferrihydrite: Advanced EXAFS Data Analysis and CD-MUSIC Modeling

    NARCIS (Netherlands)

    Rossberg, A.; Ulrich, K.U.; Weiss, S.; Tsushima, S.; Hiemstra, T.; Scheinost, A.C.

    2009-01-01

    Previous spectroscopic research suggested that uranium(VI) adsorption to iron oxides is dominated by ternary uranyl-carbonato surface complexes across an unexpectedly wide pH range. Formation of such complexes would have a significant impact on the sorption behavior and mobility of uranium in

  19. Surface complexation of selenite on goethite: MO/DFT geometry and charge distribution

    NARCIS (Netherlands)

    Hiemstra, T.; Rietra, R.P.J.J.; Riemsdijk, van W.H.

    2007-01-01

    The adsorption of selenite on goethite (alpha-FeOOH) has been analyzed with the charge distribution (CD) and the multi-site surface complexation (MUSIC) model being combined with an extended Stem (ES) layer model option. The geometry of a set of different types of hydrated iron-selenite complexes

  20. Uranyl adsorption and surface speciation at the imogolite-water interface: Self-consistent spectroscopic and surface complexation models

    Science.gov (United States)

    Arai, Y.; McBeath, M.; Bargar, J.R.; Joye, J.; Davis, J.A.

    2006-01-01

    Macro- and molecular-scale knowledge of uranyl (U(VI)) partitioning reactions with soil/sediment mineral components is important in predicting U(VI) transport processes in the vadose zone and aquifers. In this study, U(VI) reactivity and surface speciation on a poorly crystalline aluminosilicate mineral, synthetic imogolite, were investigated using batch adsorption experiments, X-ray absorption spectroscopy (XAS), and surface complexation modeling. U(VI) uptake on imogolite surfaces was greatest at pH ???7-8 (I = 0.1 M NaNO3 solution, suspension density = 0.4 g/L [U(VI)]i = 0.01-30 ??M, equilibration with air). Uranyl uptake decreased with increasing sodium nitrate concentration in the range from 0.02 to 0.5 M. XAS analyses show that two U(VI) inner-sphere (bidentate mononuclear coordination on outer-wall aluminol groups) and one outer-sphere surface species are present on the imogolite surface, and the distribution of the surface species is pH dependent. At pH 8.8, bis-carbonato inner-sphere and tris-carbonato outer-sphere surface species are present. At pH 7, bis- and non-carbonato inner-sphere surface species co-exist, and the fraction of bis-carbonato species increases slightly with increasing I (0.1-0.5 M). At pH 5.3, U(VI) non-carbonato bidentate mononuclear surface species predominate (69%). A triple layer surface complexation model was developed with surface species that are consistent with the XAS analyses and macroscopic adsorption data. The proton stoichiometry of surface reactions was determined from both the pH dependence of U(VI) adsorption data in pH regions of surface species predominance and from bond-valence calculations. The bis-carbonato species required a distribution of surface charge between the surface and ?? charge planes in order to be consistent with both the spectroscopic and macroscopic adsorption data. This research indicates that U(VI)-carbonato ternary species on poorly crystalline aluminosilicate mineral surfaces may be important in

  1. Surface complexation of carbonate on goethite: IR spectroscopy, structure & charge distribution

    NARCIS (Netherlands)

    Hiemstra, T.; Rahnemaie, R.; Riemsdijk, van W.H.

    2004-01-01

    The adsorption of carbonate on goethite has been evaluated, focussing on the relation between the structure of the surface complex and corresponding adsorption characteristics, like pH dependency and proton co-adsorption. The surface structure of adsorbed CO3-2 has been assessed with (1) a

  2. Direct observation of surface reconstruction and termination on a complex metal oxide catalyst by electron microscopy

    KAUST Repository

    Zhu, Yihan

    2012-03-19

    On the surface: The surface reconstruction of an MoVTeO complex metal oxide catalyst was observed directly by various electron microscopic techniques and the results explain the puzzling catalytic behavior. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Reactive surface organometallic complexes observed using dynamic nuclear polarization surface enhanced NMR spectroscopy

    KAUST Repository

    Pump, Eva; Viger-Gravel, Jasmine; Abou-Hamad, Edy; Samantaray, Manoja; Hamzaoui, Bilel; Gurinov, Andrei; Anjum, Dalaver H.; Gajan, David; Lesage, Anne; Bendjeriou-Sedjerari, Anissa; Emsley, Lyndon; Basset, Jean-Marie

    2016-01-01

    Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy (DNP SENS) is an emerging technique that allows access to high-sensitivity NMR spectra from surfaces. However, DNP SENS usually requires the use of radicals as an exogenous source of polarization, which has so far limited applications for organometallic surface species to those that do not react with the radicals. Here we show that reactive surface species can be studied if they are immobilized inside porous materials with suitably small windows, and if bulky nitroxide bi-radicals (here TEKPol) are used as the polarization source and which cannot enter the pores. The method is demonstrated by obtaining significant DNP enhancements from highly reactive complelxes [(equivalent to Si-O-)W(Me)(5)] supported on MCM-41, and effects of pore size (6.0, 3.0 and 2.5 nm) on the performance are discussed.

  4. Reactive surface organometallic complexes observed using dynamic nuclear polarization surface enhanced NMR spectroscopy

    KAUST Repository

    Pump, Eva

    2016-08-15

    Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy (DNP SENS) is an emerging technique that allows access to high-sensitivity NMR spectra from surfaces. However, DNP SENS usually requires the use of radicals as an exogenous source of polarization, which has so far limited applications for organometallic surface species to those that do not react with the radicals. Here we show that reactive surface species can be studied if they are immobilized inside porous materials with suitably small windows, and if bulky nitroxide bi-radicals (here TEKPol) are used as the polarization source and which cannot enter the pores. The method is demonstrated by obtaining significant DNP enhancements from highly reactive complelxes [(equivalent to Si-O-)W(Me)(5)] supported on MCM-41, and effects of pore size (6.0, 3.0 and 2.5 nm) on the performance are discussed.

  5. Differential topology of complex surfaces elliptic surfaces with p g=1 smooth classification

    CERN Document Server

    Morgan, John W

    1993-01-01

    This book is about the smooth classification of a certain class of algebraicsurfaces, namely regular elliptic surfaces of geometric genus one, i.e. elliptic surfaces with b1 = 0 and b2+ = 3. The authors give a complete classification of these surfaces up to diffeomorphism. They achieve this result by partially computing one of Donalson's polynomial invariants. The computation is carried out using techniques from algebraic geometry. In these computations both thebasic facts about the Donaldson invariants and the relationship of the moduli space of ASD connections with the moduli space of stable bundles are assumed known. Some familiarity with the basic facts of the theory of moduliof sheaves and bundles on a surface is also assumed. This work gives a good and fairly comprehensive indication of how the methods of algebraic geometry can be used to compute Donaldson invariants.

  6. Comparing DNS and Experiments of Subcritical Flow Past an Isolated Surface Roughness Element

    Science.gov (United States)

    Doolittle, Charles; Goldstein, David

    2009-11-01

    Results are presented from computational and experimental studies of subcritical roughness within a Blasius boundary layer. This work stems from discrepancies presented by Stephani and Goldstein (AIAA Paper 2009-585) where DNS results did not agree with hot-wire measurements. The near wake regions of cylindrical surface roughness elements corresponding to roughness-based Reynolds numbers Rek of about 202 are of specific concern. Laser-Doppler anemometry and flow visualization in water, as well as the same spectral DNS code used by Stephani and Goldstein are used to obtain both quantitative and qualitative comparisons with previous results. Conclusions regarding previous studies will be presented alongside discussion of current work including grid resolution studies and an examination of vorticity dynamics.

  7. Elements of the Chicxulub Impact Structure as Revealed in SRTM and Surface GPS Topographic Data

    Science.gov (United States)

    Kinsland, Gary L.; Sanchez, Gary; Kobrick, Michael; Cardador, Manuel Hurtado

    2003-01-01

    Pope et al. [1] utilized the elevations from the Petroleos Mexicanos (PEMEX) gravity data files to show that the main component of the surface expression of the Chicxulub Impact Structure is a roughly semi-circular, lowrelief depression about 90 km in diameter. They also identified other topographic features and the elements of the buried impact, which possibly led to the development of these features. These are summarized in Table 1. Kinsland et al. [2] presented a connection between these topographic anomalies, small gravity anomalies and buried structure of the impact. Very recently we have acquired digital topography data from NASA s Shuttle Radar Topography Mission (SRTM). Our subset covers 6 square degrees from 20deg N 91degW to 22deg N 88degW (corner to corner) with a pixel size of about 90m. This area includes all of the identified portion of the crater on land.

  8. Element concentrations in surface soils of the Coconino Plateau, Grand Canyon region, Coconino County, Arizona

    Science.gov (United States)

    Van Gosen, Bradley S.

    2016-09-15

    This report provides the geochemical analyses of a large set of background soils collected from the surface of the Coconino Plateau in northern Arizona. More than 700 soil samples were collected at 46 widespread areas, sampled from sites that appear unaffected by mineralization and (or) anthropogenic contamination. The soils were analyzed for 47 elements, thereby providing data on metal concentrations in soils representative of the plateau. These background concentrations can be used, for instance, for comparison to metal concentrations found in soils potentially affected by natural and anthropogenic influences on the Coconino Plateau in the Grand Canyon region of Arizona.The soil sampling survey revealed low concentrations for the metals most commonly of environmental concern, such as arsenic, cobalt, chromium, copper, mercury, manganese, molybdenum, lead, uranium, vanadium, and zinc. For example, the median concentrations of the metals in soils of the Coconino Plateau were found to be comparable to the mean values previously reported for soils of the western United States.

  9. Observed metre scale horizontal variability of elemental carbon in surface snow

    International Nuclear Information System (INIS)

    Svensson, J; Lihavainen, H; Ström, J; Hansson, M; Kerminen, V-M

    2013-01-01

    Surface snow investigated for its elemental carbon (EC) concentration, based on a thermal–optical method, at two different sites during winter and spring of 2010 demonstrates metre scale horizontal variability in concentration. Based on the two sites sampled, a clean and a polluted site, the clean site (Arctic Finland) presents the greatest variability. In side-by-side ratios between neighbouring samples, 5 m apart, a ratio of around two was observed for the clean site. The median for the polluted site had a ratio of 1.2 between neighbouring samples. The results suggest that regions exposed to snowdrift may be more sensitive to horizontal variability in EC concentration. Furthermore, these results highlight the importance of carefully choosing sampling sites and timing, as each parameter will have some effect on EC variability. They also emphasize the importance of gathering multiple samples from a site to obtain a representative value for the area. (letter)

  10. A finite-element visualization of quantum reactive scattering. II. Nonadiabaticity on coupled potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Warehime, Mick [Chemical Physics Program, University of Maryland, College Park, Maryland 20742-2021 (United States); Kłos, Jacek; Alexander, Millard H., E-mail: mha@umd.edu [Department of Chemistry and Biochemistry and Institute of Physical Science and Technology, University of Maryland, College Park, Maryland 20742-2021 (United States)

    2015-01-21

    This is the second in a series of papers detailing a MATLAB based implementation of the finite element method applied to collinear triatomic reactions. Here, we extend our previous work to reactions on coupled potential energy surfaces. The divergence of the probability current density field associated with the two electronically adiabatic states allows us to visualize in a novel way where and how nonadiabaticity occurs. A two-dimensional investigation gives additional insight into nonadiabaticity beyond standard one-dimensional models. We study the F({sup 2}P) + HCl and F({sup 2}P) + H{sub 2} reactions as model applications. Our publicly available code (http://www2.chem.umd.edu/groups/alexander/FEM) is general and easy to use.

  11. Elemental analyses of hypervelocity microparticle impact sites on Interplanetary Dust Experiment sensor surfaces

    Science.gov (United States)

    Simon, Charles G.; Hunter, J. L.; Griffis, D. P.; Misra, V.; Ricks, D. A.; Wortman, Jim J.; Brownlee, D. E.

    1993-01-01

    The Interplanetary Dust Experiment (IDE) had over 450 electrically active ultra-high purity metal-oxide-silicon impact detectors located on the six primary sides of the Long Duration Exposure Facility (LDEF). Hypervelocity microparticles (approximately 0.2 to approximately 100 micron diameter) that struck the active sensors with enough energy to break down the 0.4 or 1.0 micron thick SIO2 insulator layer separating the silicon base (the negative electrode), and the 1000 A thick surface layer of aluminum (the positive electrode) caused electrical discharges that were recorded for the first year of orbit. The high purity Al-SiO2-Si substrates allowed detection of trace (ppm) amounts of hypervelocity impactor residues. After sputtering through a layer of surface contamination, secondary ion mass spectrometry (SIMS) was used to create two-dimensional elemental ion intensity maps of microparticle impact sites on the IDE sensors. The element intensities in the central craters of the impacts were corrected for relative ion yields and instrumental conditions and then normalized to silicon. The results were used to classify the particles' origins as 'manmade,' 'natural,' or 'indeterminate.' The last classification resulted from the presence of too little impactor residue, analytical interference from high background contamination, the lack of information on silicon and aluminum residues, or a combination of these circumstances. Several analytical 'blank' discharges were induced on flight sensors by pressing down on the sensor surface with a pure silicon shard. Analyses of these blank discharges showed that the discharge energy blasts away the layer of surface contamination. Only Si and Al were detected inside the discharge zones, including the central craters of these features. Thus far a total of 79 randomly selected microparticle impact sites from the six primary sides of the LDEF have been analyzed: 36 from tray C-9 (Leading (ram), or East, side), 18 from tray C-3

  12. Element Content of Surface and Underground Water Sources around a Cement Factory Site in Calabar, Nigeria

    Directory of Open Access Journals (Sweden)

    Edmund Richard Egbe

    2017-01-01

    Full Text Available Background: Cement production is associated with heavy metal emissions and environmental pollution by cement dust. The degree of contamination of drinking water sources by major and trace elements present in cement dust generated by united cement factory (UNICEM is still uncertain. This study estimated the element content of ground and surface water samples (hand-dug wells, boreholes and streams around the factory site to determine the impact of cement dust exposure on the water levels of these elements. Methods: This study was conducted at UNICEM at Mfamosing, Akamkpa local government area, Cross River State, Nigeria. Drinking water samples (5 from each location were collected from the cement factory quarry site camp, 3 surrounding communities and Calabar metropolis (45 km away from factory serving as control. The lead (Pb, copper (Cu, manganes (Mn, iron (Fe, cadmium (Cd, selenium (Se, chromium (Cr, zinc (Zn and arsenic (As levels of samples were determined using Atomic Absorption Spectrometry (AAS. Data were analyzed using ANOVA and LSD post hoc at P = 0.05. Results: As and Pb content of samples from camp were above the WHO recommendations of 0.01mg/l and 0.01mg/l respectively. Chromium and cadmium content of all water samples were above and others below WHO recommendations. Water levels of Mn, Fe, Zn, As, Se, Cd, Ca and Si were significantly elevated (though below WHO recommendations in camp than other locations (P<0.05. Conclusion: Production of cement results in As, Pb, Cr and cd contamination of drinking water sources near the factory. Treatment of all drinking water sources is recommended before public use to avert deleterious health consequences.

  13. Investigation of turbulent wedges generated by different single surface roughness elements

    Science.gov (United States)

    Traphan, Dominik; Meinlschmidt, Peter; Lutz, Otto; Peinke, Joachim; Gülker, Gerd

    2013-11-01

    It is known that small faults on rotor blades of wind turbines can cause significant power loss. In order to better understand the governing physical effects, in this experimental study, the formation of a turbulent wedge over a flat plate induced by single surface roughness elements is under investigation. The experiments are performed at different ambient pressure gradients, thus allowing conclusions about the formation of a turbulent wedge over an airfoil. With respect to typical initial faults on operating airfoils, the roughness elements are modified in both size and shape (raised or recessed). None intrusive experimental methods, such as stereoscopic PIV and LDA, enable investigations based on temporally and spatially highly resolved velocity measurements. In this way, a spectral analysis of the turbulent boundary layer is performed and differences in coherent structures within the wedge are identified. These findings are correlated with global measurements of the wedge carried out by infrared thermography. This correlation aims to enable distinguishing the cause and main properties of a turbulent wedge by the easy applicable method of infrared thermography, which is of practical relevance in the field of condition monitoring of wind turbines.

  14. Cork-resin ablative insulation for complex surfaces and method for applying the same

    Science.gov (United States)

    Walker, H. M.; Sharpe, M. H.; Simpson, W. G. (Inventor)

    1980-01-01

    A method of applying cork-resin ablative insulation material to complex curved surfaces is disclosed. The material is prepared by mixing finely divided cork with a B-stage curable thermosetting resin, forming the resulting mixture into a block, B-stage curing the resin-containing block, and slicing the block into sheets. The B-stage cured sheet is shaped to conform to the surface being insulated, and further curing is then performed. Curing of the resins only to B-stage before shaping enables application of sheet material to complex curved surfaces and avoids limitations and disadvantages presented in handling of fully cured sheet material.

  15. Determination of thorium, uranium and potassium elemental concentrations in surface soils in Cyprus

    International Nuclear Information System (INIS)

    Tzortzis, Michalis; Tsertos, Haralabos

    2004-01-01

    A comprehensive study was conducted to determine thorium, uranium and potassium elemental concentrations in surface soils throughout the accessible area of Cyprus using high-resolution γ-ray spectrometry. A total of 115 soil samples was collected from all over the bedrock surface of the island based on the different lithological units of the study area. The soil samples were air-dried, sieved through a fine mesh, sealed in 1000-ml plastic Marinelli beakers, and measured in the laboratory in terms of their gamma radioactivity for a counting time of 18 h each. From the measured γ-ray spectra, elemental concentrations were determined for thorium (range from 2.5x10 -3 to 9.8 μg g -1 ), uranium (from 8.1x10 -4 to 3.2 μg g -1 ) and potassium (from 1.3x10 -4 to 1.9%). The arithmetic mean values (A.M.±S.D.) calculated from all samples are: (1.2±1.7) μg g -1 , (0.6±0.7) μg g -1 and (0.4±0.3)%, for thorium, uranium and potassium, respectively, which are by a factor of three-six lower than the world average values of 7.4 μg g -1 (Th), 2.8 μg g -1 (U) and 1.3% (K) derived from all data available worldwide. The best-fitting relation between the concentrations of Th and K versus U and also of K versus Th, is essentially of linear type with a correlation coefficient of 0.93, 0.84 and 0.90, respectively. The Th/U, K/U and K/Th ratios (slopes) extracted are equal to 2.0, 2.8x10 3 and 1.4x10 3 , respectively

  16. Theoretical study of trivalent element complexes for the nuclear waste reprocessing; Etude theorique de complexes d'elements f trivalents pour le retraitement des dechets nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Petit, L

    2007-10-15

    Current energetic and environmental concerns have made the nuclear waste reprocessing to be a major issue in numerous countries. One avenue to treat nuclear spent fuel requires separating selectively trivalent minor actinides An (Am{sup 3+}, Cm{sup 3+}) from lanthanides Ln. In this regard, nitrogen extractants are under study. Their selectivity toward actinides is still unclear, but could be the result of enhanced covalency effects with trivalent minor actinides with respect to lanthanides (III). In this thesis, we have performed DFT calculations (Density Functional Theory) to study covalency effects within the actinide-ligand bond, following three main axes of research: advanced study of the nature of the chemical bonding, spectroscopic characterization of covalency, and preliminary tests of ab initio molecular dynamics for future calculations in solvent. Methods that are not regularly applied to trivalent actinides complexes have been used: topological methods, TDDFT, LDDFT, ab initio molecular dynamics. We have managed to show that the selectivity of the BTP ligand - the most effective An/Ln extractant to date - comes at least for a part from stronger covalency effects within the An-BTP bond with respect to the Ln-BTP bond, which has never been proved before. (author)

  17. Analysis of the temperature field in a reactor fuel element of complex geometry

    Energy Technology Data Exchange (ETDEWEB)

    Spasojevic, D; Vehauc, A [Boris Kidric Institute of Nuclear Sciences, Vinca, Beograd (Yugoslavia)

    1969-06-15

    An effective analytical method for determining the steady integral thermal conductivity and temperature distributions in cluster fuel elements has been developed. This method takes into account: distribution of heat generation, given by nonsymmetric function over the fuel rod cross section, q = q(r,{phi}); the thermal conductivity of the fuel and cladding material dependent on temperature, {lambda} = {lambda}(t), {lambda}{sub k} = {lambda}{sub k} (t); the fuel element cooling conditions defined by boundary conditions of the first, second or third kind. The second part of the paper presents the application of the developed method to a given fuel element. (author)

  18. Trace Elements in the Sea Surface Microlayer: Results from a Two Year Study in the Florida Keys

    Science.gov (United States)

    Ebling, A. M.; Westrich, J. R.; Lipp, E. K.; Mellett, T.; Buck, K. N.; Landing, W. M.

    2016-02-01

    Natural and anthropogenic aerosols are a significant source of trace elements to oligotrophic ocean surface waters, where they provide episodic pulses of limiting micronutrients for the microbial community. Opportunistic bacteria have been shown to experience rapid growth during deposition events. However, little is known about the fate of trace elements at the air-sea interface, i.e. the sea surface microlayer. It has been hypothesized that dust particles would be retained in the sea surface microlayer long enough to undergo chemical and physical changes that would affect the bioavailability of trace elements. In this study, aerosols, sea surface microlayer, and underlying water column samples were collected in the Florida Keys in July 2014 and May 2015 at various locations and analyzed for a suite of dissolved and particulate trace elements. Sea surface microlayer samples ( 50 μm) were collected using a cylinder of ultra-pure quartz glass; a novel adaptation of the glass plate technique. Sampling sites ranged from a more pristine environment approximately ten kilometers offshore to a more anthropogenic environment within a shallow bay a few hundred meters offshore. While it was clear from the results that dust deposition events played a large role in the chemical composition of the sea surface microlayer (elevated concentrations in dissolved and particulate trace elements associated with dust deposition), the location where the samples were collected also had a large impact on the sea surface microlayer as well as the underlying water column. The results were compared with other parameters analyzed such as Vibrio cultures as well as iron speciation, providing an important step towards our goal of understanding of the fate of trace elements in the sea surface microlayer as well as the specific effects of aeolian dust deposition on heterotrophic microbes in the upper ocean.

  19. The sensitivity of biological finite element models to the resolution of surface geometry: a case study of crocodilian crania

    Directory of Open Access Journals (Sweden)

    Matthew R. McCurry

    2015-06-01

    Full Text Available The reliability of finite element analysis (FEA in biomechanical investigations depends upon understanding the influence of model assumptions. In producing finite element models, surface mesh resolution is influenced by the resolution of input geometry, and influences the resolution of the ensuing solid mesh used for numerical analysis. Despite a large number of studies incorporating sensitivity studies of the effects of solid mesh resolution there has not yet been any investigation into the effect of surface mesh resolution upon results in a comparative context. Here we use a dataset of crocodile crania to examine the effects of surface resolution on FEA results in a comparative context. Seven high-resolution surface meshes were each down-sampled to varying degrees while keeping the resulting number of solid elements constant. These models were then subjected to bite and shake load cases using finite element analysis. The results show that incremental decreases in surface resolution can result in fluctuations in strain magnitudes, but that it is possible to obtain stable results using lower resolution surface in a comparative FEA study. As surface mesh resolution links input geometry with the resulting solid mesh, the implication of these results is that low resolution input geometry and solid meshes may provide valid results in a comparative context.

  20. SAFETY CRITERION IN ASSESSING THE IMPORTANCE OF AN ELEMENT IN THE COMPLEX TECHNOLOGICAL SYSTEM RELIABILITY STRUCTURE

    Directory of Open Access Journals (Sweden)

    Leszek CHYBOWSKI

    2012-01-01

    Full Text Available The paper presents the need to develop a description of the importance of the technological systems reliability structure elements in terms of security of the system. Basic issues related to the exploration of weak links and important elements in the system as well as a proposal to develop the current approach to assessing the importance of the system components have been presented. Moreover, the differences between the unreliability of suitability and unreliability of safety have been pointed out.

  1. Synthesis in situ of gold nanoparticles by a dialkynyl Fischer carbene complex anchored to glass surfaces

    International Nuclear Information System (INIS)

    Bertolino, María Candelaria; Granados, Alejandro Manuel

    2016-01-01

    Highlights: • Fischer carbene 1-W reacts via cycloaddition without Cu(I) with azide terminal surface. • This reaction on the surface is regioselective to internal triple bond of 1-W. • 1-W bound to glass surface produce AuNps in situ fixed to the surface. • This ability is independent of how 1-W is bonded to the surface. • This hybrid surface can be valuable as SERS substrate or in heterogeneous catalysis. - Abstract: In this work we present a detailed study of classic reactions such as “click reaction” and nucleophilic substitution reaction but on glass solid surface (slides). We used different reactive center of a dialkynylalcoxy Fischer carbene complex of tungsten(0) to be anchored to modified glass surface with amine, to obtain aminocarbene, and azide terminal groups. These cycloaddition reaction showed regioselectivity to internal triple bond of dialkynyl Fischer carbene complex without Cu(I) as catalyst. Anyway the carbene anchored was able to act as a reducing agent to produce in situ very stable gold nanoparticles fixed on surface. We showed the characterization of modified glasses by contact angle measurements and XPS. Synthesized nanoparticles were characterized by SEM, XPS, EDS and UV–vis. The modified glasses showed an important enhancement Raman-SERS. This simple, fast and robust method to create a polifunctional and hybrid surfaces can be valuable in a wide range of applications such as Raman-SERS substrates and other optical fields.

  2. Synthesis in situ of gold nanoparticles by a dialkynyl Fischer carbene complex anchored to glass surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bertolino, María Candelaria, E-mail: cbertolino@fcq.unc.edu.ar; Granados, Alejandro Manuel, E-mail: ale@fcq.unc.edu.ar

    2016-10-15

    Highlights: • Fischer carbene 1-W reacts via cycloaddition without Cu(I) with azide terminal surface. • This reaction on the surface is regioselective to internal triple bond of 1-W. • 1-W bound to glass surface produce AuNps in situ fixed to the surface. • This ability is independent of how 1-W is bonded to the surface. • This hybrid surface can be valuable as SERS substrate or in heterogeneous catalysis. - Abstract: In this work we present a detailed study of classic reactions such as “click reaction” and nucleophilic substitution reaction but on glass solid surface (slides). We used different reactive center of a dialkynylalcoxy Fischer carbene complex of tungsten(0) to be anchored to modified glass surface with amine, to obtain aminocarbene, and azide terminal groups. These cycloaddition reaction showed regioselectivity to internal triple bond of dialkynyl Fischer carbene complex without Cu(I) as catalyst. Anyway the carbene anchored was able to act as a reducing agent to produce in situ very stable gold nanoparticles fixed on surface. We showed the characterization of modified glasses by contact angle measurements and XPS. Synthesized nanoparticles were characterized by SEM, XPS, EDS and UV–vis. The modified glasses showed an important enhancement Raman-SERS. This simple, fast and robust method to create a polifunctional and hybrid surfaces can be valuable in a wide range of applications such as Raman-SERS substrates and other optical fields.

  3. Preparation of significant complexes of selected transition elements with appropriate ligands

    International Nuclear Information System (INIS)

    Abbas, Hala Hassan

    2000-06-01

    New complexes of copper (II), nickel (II) and cobalt (II) have been prepared using triphenylphosphine and benzofurazan-1-oxide as ligands. Benzofurazan-1-oxide was prepared from the reaction between o-nitrophenyl azide and toluene as a catalyst. These complexes have been identified by means of infrared spectra and also melting points determination. The coordination bonding was found to be through phosphorus-metal and nitrogen metal. The melting points and colour confirmed are used as initial confirmation or identification procedure. Stability constants were studied to the new complexes prepared which is in good agreement with reported value for similar complexes. (Author)

  4. Preparation of significant complexes of selected transition elements with appropriate ligands

    International Nuclear Information System (INIS)

    Abbas, Hala Hassan

    2000-06-01

    New complexes of copper (II), nickel (II) and cobalt (II) have been prepared using triphenylphosphine and benzofurazan-1-oxide as ligands. Benzofurazan-1-oxide was prepared from the reaction between o-nitrophenyl azide and toluene as a catalyst. These complexes have been identified by means of infra-red spectra and also melting points determination. The coordination bonding was found to be through phosphorus-metal and nitrogen-metal. The melting points and colour confirmed are used as initial confirmation or identification procedure. Stability constants were studied to the new complexes prepared which is in good agreement with reported value for similar complexes. (Author)

  5. Representation of individual elements of a complex call sequence in primary auditory cortex

    Directory of Open Access Journals (Sweden)

    Mark Nelson Wallace

    2013-10-01

    Full Text Available Conspecific communication calls can be rhythmic or contain extended, discontinuous series of either constant or frequency modulated harmonic tones and noise bursts separated by brief periods of silence. In the guinea pig, rhythmic calls can produce isomorphic responses within the primary auditory cortex (AI where single units respond to every call element. Other calls such as the chutter comprise a series of short irregular syllables that vary in their spectral content and are more like human speech. These calls can also evoke isomorphic responses, but may only do so in fields in the auditory belt and not in AI. Here we present evidence that cells in AI treat the individual elements within a syllable as separate auditory objects and respond selectively to one or a subset of them. We used a single chutter exemplar to compare single/multi-unit responses in the low-frequency portion of AI - AI(LF and the low-frequency part of the thalamic medial geniculate body - MGB(LF in urethane anaesthetised guinea pigs. Both thalamic and cortical cells responded with brief increases in firing rate to one, or more, of the 8 main elements present in the chutter call. Almost none of the units responded to all 8 elements. While there were many different combinations of responses to between one and five of the elements, MBG(LF and AI(LF neurons exhibited the same specific types of response combinations. Nearby units in the upper layers of the cortex tended to respond to similar combinations of elements while the deep layers were less responsive. Thus the responses from a number of AI units would need to be combined in order to represent the entire chutter call. Our results don’t rule out the possibility of constructive convergence but there was no evidence that a convergence of inputs within AI led to a complete representation of all eight elements.

  6. Computational complexity and memory usage for multi-frontal direct solvers used in p finite element analysis

    KAUST Repository

    Calo, Victor M.; Collier, Nathan; Pardo, David; Paszyński, Maciej R.

    2011-01-01

    The multi-frontal direct solver is the state of the art for the direct solution of linear systems. This paper provides computational complexity and memory usage estimates for the application of the multi-frontal direct solver algorithm on linear systems resulting from p finite elements. Specifically we provide the estimates for systems resulting from C0 polynomial spaces spanned by B-splines. The structured grid and uniform polynomial order used in isogeometric meshes simplifies the analysis.

  7. Effects of gamma irradiation on the DNA-protein complex between the estrogen response element and the estrogen receptor

    Czech Academy of Sciences Publication Activity Database

    Štísová, Viktorie; Goffinont, S.; Maurizot, M. S.; Davídková, Marie

    2010-01-01

    Roč. 79, č. 8 (2010), s. 880-889 ISSN 0969-806X R&D Projects: GA MŠk 1P05OC085; GA MŠk OC09012 Institutional research plan: CEZ:AV0Z10480505 Keywords : DNA-protein complex * estrogen response element * estrogen receptor * ionizing radiation Subject RIV: BO - Biophysics Impact factor: 1.132, year: 2010

  8. Computational complexity and memory usage for multi-frontal direct solvers used in p finite element analysis

    KAUST Repository

    Calo, Victor M.

    2011-05-14

    The multi-frontal direct solver is the state of the art for the direct solution of linear systems. This paper provides computational complexity and memory usage estimates for the application of the multi-frontal direct solver algorithm on linear systems resulting from p finite elements. Specifically we provide the estimates for systems resulting from C0 polynomial spaces spanned by B-splines. The structured grid and uniform polynomial order used in isogeometric meshes simplifies the analysis.

  9. Applicability of surface complexation modelling in TVO's studies on sorption of radionuclides

    International Nuclear Information System (INIS)

    Carlsson, T.

    1994-03-01

    The report focuses on the possibility of applying surface complexation theories to the conditions at a potential repository site in Finland and of doing proper experimental work in order to determine necessary constants for the models. The report provides background information on: (1) what type experiments should be carried out in order to produce data for surface complexation modelling of sorption phenomena under potential Finnish repository conditions, and (2) how to design and perform properly such experiments, in order to gather data, develop models or both. The report does not describe in detail how proper surface complexation experiments or modelling should be carried out. The work contains several examples of information that may be valuable in both modelling and experimental work. (51 refs., 6 figs., 4 tabs.)

  10. Electronic and elemental properties of the Cu2ZnSn(S,Se)4 surface and grain boundaries

    International Nuclear Information System (INIS)

    Haight, Richard; Shao, Xiaoyan; Wang, Wei; Mitzi, David B.

    2014-01-01

    X-ray and femtosecond UV photoelectron spectroscopy, secondary ion mass spectrometry and photoluminescence imaging were used to investigate the electronic and elemental properties of the CZTS,Se surface and its oxides. Oxide removal reveals a very Cu poor and Zn rich surface relative to bulk composition. O and Na are observed at the surface and throughout the bulk. Upward bending of the valence bands indicates the presence of negative charge in the surface region and the Fermi level is found near the band gap center. The presence of point defects and the impact of these findings on grain boundary properties will be described

  11. Electronic and elemental properties of the Cu2ZnSn(S,Se)4 surface and grain boundaries

    Science.gov (United States)

    Haight, Richard; Shao, Xiaoyan; Wang, Wei; Mitzi, David B.

    2014-01-01

    X-ray and femtosecond UV photoelectron spectroscopy, secondary ion mass spectrometry and photoluminescence imaging were used to investigate the electronic and elemental properties of the CZTS,Se surface and its oxides. Oxide removal reveals a very Cu poor and Zn rich surface relative to bulk composition. O and Na are observed at the surface and throughout the bulk. Upward bending of the valence bands indicates the presence of negative charge in the surface region and the Fermi level is found near the band gap center. The presence of point defects and the impact of these findings on grain boundary properties will be described.

  12. Surface Complexation Modeling in Variable Charge Soils: Charge Characterization by Potentiometric Titration

    Directory of Open Access Journals (Sweden)

    Giuliano Marchi

    2015-10-01

    Full Text Available ABSTRACT Intrinsic equilibrium constants of 17 representative Brazilian Oxisols were estimated from potentiometric titration measuring the adsorption of H+ and OH− on amphoteric surfaces in suspensions of varying ionic strength. Equilibrium constants were fitted to two surface complexation models: diffuse layer and constant capacitance. The former was fitted by calculating total site concentration from curve fitting estimates and pH-extrapolation of the intrinsic equilibrium constants to the PZNPC (hand calculation, considering one and two reactive sites, and by the FITEQL software. The latter was fitted only by FITEQL, with one reactive site. Soil chemical and physical properties were correlated to the intrinsic equilibrium constants. Both surface complexation models satisfactorily fit our experimental data, but for results at low ionic strength, optimization did not converge in FITEQL. Data were incorporated in Visual MINTEQ and they provide a modeling system that can predict protonation-dissociation reactions in the soil surface under changing environmental conditions.

  13. Muscle fatigue and contraction intensity modulates the complexity of surface electromyography.

    Science.gov (United States)

    Cashaback, Joshua G A; Cluff, Tyler; Potvin, Jim R

    2013-02-01

    Nonlinear dynamical techniques offer a powerful approach for the investigation of physiological time series. Multiscale entropy analyses have shown that pathological and aging systems are less complex than healthy systems and this finding has been attributed to degraded physiological control processes. A similar phenomenon may arise during fatiguing muscle contractions where surface electromyography signals undergo temporal and spectral changes that arise from the impaired regulation of muscle force production. Here we examine the affect of fatigue and contraction intensity on the short and long-term complexity of biceps brachii surface electromyography. To investigate, we used an isometric muscle fatigue protocol (parsed into three windows) and three contraction intensities (% of maximal elbow joint moment: 40%, 70% and 100%). We found that fatigue reduced the short-term complexity of biceps brachii activity during the last third of the fatiguing contraction. We also found that the complexity of surface electromyography is dependent on contraction intensity. Our results show that multiscale entropy is sensitive to muscle fatigue and contraction intensity and we argue it is imperative that both factors be considered when evaluating the complexity of surface electromyography signals. Our data contribute to a converging body of evidence showing that multiscale entropy can quantify subtle information content in physiological time series. Copyright © 2012 Elsevier Ltd. All rights reserved.

  14. Toroidal surface complexes of bacteriophage φ12 are responsible for host-cell attachment

    International Nuclear Information System (INIS)

    Leo-Macias, Alejandra; Katz, Garrett; Wei Hui; Alimova, Alexandra; Katz, A.; Rice, William J.; Diaz-Avalos, Ruben; Hu Guobin; Stokes, David L.; Gottlieb, Paul

    2011-01-01

    Cryo-electron tomography and subtomogram averaging are utilized to determine that the bacteriophage φ12, a member of the Cystoviridae family, contains surface complexes that are toroidal in shape, are composed of six globular domains with six-fold symmetry, and have a discrete density connecting them to the virus membrane-envelope surface. The lack of this kind of spike in a reassortant of φ12 demonstrates that the gene for the hexameric spike is located in φ12's medium length genome segment, likely to the P3 open reading frames which are the proteins involved in viral-host cell attachment. Based on this and on protein mass estimates derived from the obtained averaged structure, it is suggested that each of the globular domains is most likely composed of a total of four copies of P3a and/or P3c proteins. Our findings may have implications in the study of the evolution of the cystovirus species in regard to their host specificity. - Research Highlights: → Subtomogram averaging reveals enhanced detail of a φ12 cystovirus surface protein complex. → The surface protein complex has a toroidal shape and six-fold symmetry. → It is encoded by the medium-size genome segment. → The proteins of the surface complex most likely are one copy of P3a and three copies of P3c.

  15. On the validation of the particle finite element method (PFEM) for complex engineering fluid flow problems

    OpenAIRE

    Larese De Tetto, Antonia; Rossi, Riccardo; Idelsohn Barg, Sergio Rodolfo; Oñate Ibáñez de Navarra, Eugenio

    2006-01-01

    Several comparisons between experiments and computational models are presented in the following pages. The objective is to verify the ability of Particle Finite Elements Methods (PFEM) [1] [2] to reproduce hydraulic phenomena involving large deformation of the fluid domain [4]. Peer Reviewed

  16. Effect of elemental composition of ion beam on the phase formation and surface strengthening of structural materials

    International Nuclear Information System (INIS)

    Avdienko, K.I.; Avdienko, A.A.; Kovalenko, I.A.

    2001-01-01

    The investigation results are reported on the influence of ion beam element composition on phase formation, wear resistance and microhardness of surface layers of titanium alloys VT-4 and VT-16 as well as stainless steel 12Kh18N10T implanted with nitrogen, oxygen and boron. It is stated that ion implantation into structural materials results in surface hardening and is directly dependent on element composition of implanted ion beam. The presence of oxygen in boron or nitrogen ion beams prevents the formation of boride and nitride phases thus decreasing a hardening effect [ru

  17. A method of reconstructing complex stratigraphic surfaces with multitype fault constraints

    Science.gov (United States)

    Deng, Shi-Wu; Jia, Yu; Yao, Xing-Miao; Liu, Zhi-Ning

    2017-06-01

    The construction of complex stratigraphic surfaces is widely employed in many fields, such as petroleum exploration, geological modeling, and geological structure analysis. It also serves as an important foundation for data visualization and visual analysis in these fields. The existing surface construction methods have several deficiencies and face various difficulties, such as the presence of multitype faults and roughness of resulting surfaces. In this paper, a surface modeling method that uses geometric partial differential equations (PDEs) is introduced for the construction of stratigraphic surfaces. It effectively solves the problem of surface roughness caused by the irregularity of stratigraphic data distribution. To cope with the presence of multitype complex faults, a two-way projection algorithm between threedimensional space and a two-dimensional plane is proposed. Using this algorithm, a unified method based on geometric PDEs is developed for dealing with multitype faults. Moreover, the corresponding geometric PDE is derived, and an algorithm based on an evolutionary solution is developed. The algorithm proposed for constructing spatial surfaces with real data verifies its computational efficiency and its ability to handle irregular data distribution. In particular, it can reconstruct faulty surfaces, especially those with overthrust faults.

  18. Determination of nonmetallic elements in actinide complexes by oxygen flask combustion (OFC) (Part 2). Sulphur

    International Nuclear Information System (INIS)

    Ruikar, P.B.; Nagar, M.S.; Subramanian, M.S.

    1989-01-01

    This report describes the determination of sulphur in metallic complexes by oxygen flask combustion followed by conductivity titration with standard barium acetate solution in alcoholic medium and lead electrode titration using a lead ion sensitive electrode. Various organic ligands and uranyl and plutonyl synergistic complexes have been analysed by both these methods and the precision and accuracy of the results have been found to be satisfactory. (author). 12 refs., 12 tabs

  19. Finite Element Based Response Surface Methodology to Optimize Segmental Tunnel Lining

    Directory of Open Access Journals (Sweden)

    A. Rastbood

    2017-04-01

    Full Text Available The main objective of this paper is to optimize the geometrical and engineering characteristics of concrete segments of tunnel lining using Finite Element (FE based Response Surface Methodology (RSM. Input data for RSM statistical analysis were obtained using FEM. In RSM analysis, thickness (t and elasticity modulus of concrete segments (E, tunnel height (H, horizontal to vertical stress ratio (K and position of key segment in tunnel lining ring (θ were considered as input independent variables. Maximum values of Mises and Tresca stresses and tunnel ring displacement (UMAX were set as responses. Analysis of variance (ANOVA was carried out to investigate the influence of each input variable on the responses. Second-order polynomial equations in terms of influencing input variables were obtained for each response. It was found that elasticity modulus and key segment position variables were not included in yield stresses and ring displacement equations, and only tunnel height and stress ratio variables were included in ring displacement equation. Finally optimization analysis of tunnel lining ring was performed. Due to absence of elasticity modulus and key segment position variables in equations, their values were kept to average level and other variables were floated in related ranges. Response parameters were set to minimum. It was concluded that to obtain optimum values for responses, ring thickness and tunnel height must be near to their maximum and minimum values, respectively and ground state must be similar to hydrostatic conditions.

  20. A coupled mass transfer and surface complexation model for uranium (VI) removal from wastewaters

    International Nuclear Information System (INIS)

    Lenhart, J.; Figueroa, L.A.; Honeyman, B.D.

    1994-01-01

    A remediation technique has been developed for removing uranium (VI) from complex contaminated groundwater using flake chitin as a biosorbent in batch and continuous flow configurations. With this system, U(VI) removal efficiency can be predicted using a model that integrates surface complexation models, mass transport limitations and sorption kinetics. This integration allows the reactor model to predict removal efficiencies for complex groundwaters with variable U(VI) concentrations and other constituents. The system has been validated using laboratory-derived kinetic data in batch and CSTR systems to verify the model predictions of U(VI) uptake from simulated contaminated groundwater

  1. Bipodal surface organometallic complexes with surface N-donor ligands and application to the catalytic cleavage of C-H and C-C bonds in n -Butane

    KAUST Repository

    Bendjeriou-Sedjerari, Anissa

    2013-11-27

    We present a new generation of "true vicinal" functions well-distributed on the inner surface of SBA15: [(Sî - Si-NH 2)(≡Si-OH)] (1) and [(≡Si-NH2)2] (2). From these amine-modified SBA15s, two new well-defined surface organometallic species [(≡Si-NH-)(≡Si-O-)]Zr(CH2tBu) 2 (3) and [(≡Si-NH-)2]Zr(CH2tBu) 2 (4) have been obtained by reaction with Zr(CH2tBu) 4. The surfaces were characterized with 2D multiple-quantum 1H-1H NMR and infrared spectroscopies. Energy-filtered transmission electron microscopy (EFTEM), mass balance, and elemental analysis unambiguously proved that Zr(CH2tBu)4 reacts with these vicinal amine-modified surfaces to give mainly bipodal bis(neopentyl)zirconium complexes (3) and (4), uniformly distributed in the channels of SBA15. (3) and (4) react with hydrogen to give the homologous hydrides (5) and (6). Hydrogenolysis of n-butane catalyzed by these hydrides was carried out at low temperature (100 C) and low pressure (1 atm). While (6) exhibits a bis(silylamido)zirconium bishydride, [(≡Si-NH-)2]Zr(H) 2 (6a) (60%), and a bis(silylamido)silyloxozirconium monohydride, [(≡Si-NH-)2(≡Si-O-)]ZrH (6b) (40%), (5) displays a new surface organometallic complex characterized by an 1H NMR signal at 14.46 ppm. The latter is assigned to a (silylimido)(silyloxo)zirconium monohydride, [(≡Si-Nî)(≡Si-O-)]ZrH (5b) (30%), coexistent with a (silylamido)(silyloxo)zirconium bishydride, [(≡Si-NH-)(≡Si-O-)] Zr(H)2 (5a) (45%), and a silylamidobis(silyloxo)zirconium monohydride, [(≡Si-NH-)(≡Si-O-)2]ZrH (5c) (25%). Surprisingly, nitrogen surface ligands possess catalytic properties already encountered with silicon oxide surfaces, but interestingly, catalyst (5) with chelating [N,O] shows better activity than (6) with chelating [N,N]. © 2013 American Chemical Society.

  2. Bipodal surface organometallic complexes with surface N-donor ligands and application to the catalytic cleavage of C-H and C-C bonds in n -Butane

    KAUST Repository

    Bendjeriou-Sedjerari, Anissa; Azzi, Joachim; Abou-Hamad, Edy; Anjum, Dalaver H.; Pasha, Fahran A.; Huang, Kuo-Wei; Emsley, Lyndon; Basset, Jean-Marie

    2013-01-01

    We present a new generation of "true vicinal" functions well-distributed on the inner surface of SBA15: [(Sî - Si-NH 2)(≡Si-OH)] (1) and [(≡Si-NH2)2] (2). From these amine-modified SBA15s, two new well-defined surface organometallic species [(≡Si-NH-)(≡Si-O-)]Zr(CH2tBu) 2 (3) and [(≡Si-NH-)2]Zr(CH2tBu) 2 (4) have been obtained by reaction with Zr(CH2tBu) 4. The surfaces were characterized with 2D multiple-quantum 1H-1H NMR and infrared spectroscopies. Energy-filtered transmission electron microscopy (EFTEM), mass balance, and elemental analysis unambiguously proved that Zr(CH2tBu)4 reacts with these vicinal amine-modified surfaces to give mainly bipodal bis(neopentyl)zirconium complexes (3) and (4), uniformly distributed in the channels of SBA15. (3) and (4) react with hydrogen to give the homologous hydrides (5) and (6). Hydrogenolysis of n-butane catalyzed by these hydrides was carried out at low temperature (100 C) and low pressure (1 atm). While (6) exhibits a bis(silylamido)zirconium bishydride, [(≡Si-NH-)2]Zr(H) 2 (6a) (60%), and a bis(silylamido)silyloxozirconium monohydride, [(≡Si-NH-)2(≡Si-O-)]ZrH (6b) (40%), (5) displays a new surface organometallic complex characterized by an 1H NMR signal at 14.46 ppm. The latter is assigned to a (silylimido)(silyloxo)zirconium monohydride, [(≡Si-Nî)(≡Si-O-)]ZrH (5b) (30%), coexistent with a (silylamido)(silyloxo)zirconium bishydride, [(≡Si-NH-)(≡Si-O-)] Zr(H)2 (5a) (45%), and a silylamidobis(silyloxo)zirconium monohydride, [(≡Si-NH-)(≡Si-O-)2]ZrH (5c) (25%). Surprisingly, nitrogen surface ligands possess catalytic properties already encountered with silicon oxide surfaces, but interestingly, catalyst (5) with chelating [N,O] shows better activity than (6) with chelating [N,N]. © 2013 American Chemical Society.

  3. Colour interceptions, thermal stability and surface morphology of polyester metal complexes

    International Nuclear Information System (INIS)

    Zohdy, M.H.

    2005-01-01

    Chelating copolymers via grafting of acrylic acid (AAc) and acrylamide (AAm/AAc) comonomer mixture onto polyester micro fiber fabrics (PETMF) using gamma-radiation technique were prepared. The prepared graft chains (PETMF-g-AAc) and (PETMF-g-PAAc/PAAm) acted as chelating sites for some selected transition metal ions. The prepared graft copolymers and their metal complexes were characterized using thermogravimetric analysis (TGA), colour parameters and surface morphology measurements. The colour interception and strength measurements showed that the metal complexation is homogeneously distributed. The results showed that the thermal stability of PETMF was improved after graft copolymerization and metal complexes. Moreover, the degree of grafting enhanced the thermal stability values of the grafted and complexed copolymers up to 25% of magnitude, on the other hand the activation energy of the grafted-copolymer with acrylic acid increased up to 80%. The SEM observation gives further supports to the homogenous distribution of grafting and metal complexation

  4. The evolution of complex type B Allende inclusion - An ion microprobe trace element study

    Science.gov (United States)

    Macpherson, Glenn J.; Crozaz, Ghislaine; Lundberg, Laura L.

    1989-01-01

    Results are presented of a detailed trace-element and isotopic analyses of the constituent phases in each of the major textural parts (mantle, core, and islands) of a Type B refractory inclusion, the USNM 5241 inclusion from Allende, first described by El Goresy et al. (1985). The REE data on 5241 were found to be largely consistent with a model in which the mantle and the core of 5241 formed sequentially out of a single melt by fractional crystallization. The numerical models of REE evolution in the 5241 melt, especially that of Eu, require that a significant mass of spinel-free island material was assimilated into the evolving melt during the last half of the solidification history of 5241. The trace element results pbtained thus strongly support the interpretation of El Goresy et al. (1985) that the spinel-free islands in the 5241 are trapped xenoliths.

  5. Process for surface treatment of zirconium-containing cladding materials for fuel element or other components for nuclear reactors

    International Nuclear Information System (INIS)

    Videm, K.G.; Lunde, L.R.; Kooyman, H.H.

    1975-01-01

    A process for the surface treatment of zirconium-base cladding materials for fuel elements or other components for nuclear reactors is described. The treatment includes pickling the cladding material in a fluoride-containing bath, and then applying a protective coating through oxidation to the pickled cladding material. The fluoride-containing contaminants which remain on the surface of the cladding material during pickling are removed or rendered harmless by anodic oxidation

  6. Two approaches to form antibacterial surface: Doping with bactericidal element and drug loading

    Energy Technology Data Exchange (ETDEWEB)

    Sukhorukova, I.V.; Sheveyko, A.N.; Kiryukhantsev-Korneev, Ph.V. [National University of Science and Technology “MISIS”, Leninsky pr. 4, Moscow 119049 (Russian Federation); Anisimova, N.Y.; Gloushankova, N.A.; Zhitnyak, I.Y. [N.N Blokhin Russian Cancer Research Center of RAMS, Kashirskoe shosse 24, Moscow 115478 (Russian Federation); Benesova, J. [Institute of Experimental Medicine of the ASCR, Vídenska 1083, Prague 14220 (Czech Republic); Institute of Biophysics, 2nd Faculty of Medicine, Charles University in Prague, V Uvalu 84, Prague 15006 (Czech Republic); Amler, E. [Institute of Experimental Medicine of the ASCR, Vídenska 1083, Prague 14220 (Czech Republic); Faculty of Biomedical Engineering, Czech Technical University in Prague (Czech Republic); Shtansky, D.V., E-mail: shtansky@shs.misis.ru [National University of Science and Technology “MISIS”, Leninsky pr. 4, Moscow 119049 (Russian Federation)

    2015-03-01

    Graphical abstract: - Highlights: • Bioactive materials with rate-controlled release of antibacterial agent. • Ag{sup +} ion release from TiCaPCON-Ag films depended on Ag content. • TiCaPCON-coated Ti network structure with blind pores loaded with co-amoxiclav. • Strong bactericidal effect of drug-loaded samples. • Antibacterial yet biocompatible and bioactive surfaces. - Abstract: Two approaches (surface doping with bactericidal element and loading of antibiotic into specially formed surface microcontainers) to the fabrication of antibacterial yet biocompatible and bioactive surfaces are described. A network structure with square-shaped blind pores of 2.6 ± 0.6 × 10{sup −3} mm{sup 3} for drug loading was obtained by selective laser sintering (SLS). The SLS-fabricated samples were loaded with 0.03, 0.3, 2.4, and 4 mg/cm{sup 2} of co-amoxiclav (amoxicillin and clavulanic acid). Ag-doped TiCaPCON films with 0.4, 1.2, and 4.0 at.% of Ag were obtained by co-sputtering of composite TiC{sub 0.5}-Ca{sub 3}(PO{sub 4}){sub 2} and metallic Ag targets. The surface structure of SLS-prepared samples and cross-sectional morphology of TiCaPCON-Ag films were studied by scanning electron microscopy. The through-thickness of Ag distribution in the TiCaPCON-Ag films was obtained by glow discharge optical emission spectroscopy. The kinetics of Ag ion release in normal saline solution was studied using inductively coupled plasma mass spectrometry. Bacterial activity of the samples was evaluated against S. epidermidis, S. aureus, and K. pneum. ozaenae using the agar diffusion test and photometric method by controlling the variation of optical density of the bacterial suspension over time. Cytocompatibility of the Ag-doped TiCaPCON films was observed in vitro using chondrocytic and MC3T3-E1 osteoblastic cells. The viability and proliferation of chondrocytic cells were determined using the MTS assay and PicoGreen assay tests, respectively. The alkaline phosphatase (ALP

  7. Deciphering complex dynamics of water counteraction around secondary structural elements of allosteric protein complex: Case study of SAP-SLAM system in signal transduction cascade.

    Science.gov (United States)

    Samanta, Sudipta; Mukherjee, Sanchita

    2018-01-28

    The first hydration shell of a protein exhibits heterogeneous behavior owing to several attributes, majorly local polarity and structural flexibility as revealed by solvation dynamics of secondary structural elements. We attempt to recognize the change in complex water counteraction generated due to substantial alteration in flexibility during protein complex formation. The investigation is carried out with the signaling lymphocytic activation molecule (SLAM) family of receptors, expressed by an array of immune cells, and interacting with SLAM-associated protein (SAP), composed of one SH2 domain. All atom molecular dynamics simulations are employed to the aqueous solutions of free SAP and SLAM-peptide bound SAP. We observed that water dynamics around different secondary structural elements became highly affected as well as nicely correlated with the SLAM-peptide induced change in structural rigidity obtained by thermodynamic quantification. A few instances of contradictory dynamic features of water to the change in structural flexibility are explained by means of occluded polar residues by the peptide. For βD, EFloop, and BGloop, both structural flexibility and solvent accessibility of the residues confirm the obvious contribution. Most importantly, we have quantified enhanced restriction in water dynamics around the second Fyn-binding site of the SAP due to SAP-SLAM complexation, even prior to the presence of Fyn. This observation leads to a novel argument that SLAM induced more restricted water molecules could offer more water entropic contribution during the subsequent Fyn binding and provide enhanced stability to the SAP-Fyn complex in the signaling cascade. Finally, SLAM induced water counteraction around the second binding site of the SAP sheds light on the allosteric property of the SAP, which becomes an integral part of the underlying signal transduction mechanism.

  8. Deciphering complex dynamics of water counteraction around secondary structural elements of allosteric protein complex: Case study of SAP-SLAM system in signal transduction cascade

    Science.gov (United States)

    Samanta, Sudipta; Mukherjee, Sanchita

    2018-01-01

    The first hydration shell of a protein exhibits heterogeneous behavior owing to several attributes, majorly local polarity and structural flexibility as revealed by solvation dynamics of secondary structural elements. We attempt to recognize the change in complex water counteraction generated due to substantial alteration in flexibility during protein complex formation. The investigation is carried out with the signaling lymphocytic activation molecule (SLAM) family of receptors, expressed by an array of immune cells, and interacting with SLAM-associated protein (SAP), composed of one SH2 domain. All atom molecular dynamics simulations are employed to the aqueous solutions of free SAP and SLAM-peptide bound SAP. We observed that water dynamics around different secondary structural elements became highly affected as well as nicely correlated with the SLAM-peptide induced change in structural rigidity obtained by thermodynamic quantification. A few instances of contradictory dynamic features of water to the change in structural flexibility are explained by means of occluded polar residues by the peptide. For βD, EFloop, and BGloop, both structural flexibility and solvent accessibility of the residues confirm the obvious contribution. Most importantly, we have quantified enhanced restriction in water dynamics around the second Fyn-binding site of the SAP due to SAP-SLAM complexation, even prior to the presence of Fyn. This observation leads to a novel argument that SLAM induced more restricted water molecules could offer more water entropic contribution during the subsequent Fyn binding and provide enhanced stability to the SAP-Fyn complex in the signaling cascade. Finally, SLAM induced water counteraction around the second binding site of the SAP sheds light on the allosteric property of the SAP, which becomes an integral part of the underlying signal transduction mechanism.

  9. Peculiarities of extraction of carbonate complexes of trivalent transplutonium elements by alkylpyrocatechins

    International Nuclear Information System (INIS)

    Karalova, Z.K.; Bukina, T.I.; Myasoedov, B.F.; Fedorov, L.A.; Sokolovskij, S.A.

    1987-01-01

    Extraction of trivalent americium, curium, californium and europium by technical mixture of mono- and didecylpyrocatechin (TAP) in various diluents from carbonate solutions is investigated. Effect of many factors (pH, K 2 CO 3 concentration, TAP, metal; the time of phase contact) on the completeness of element isolation and separation is clarified. It is ascertained that the elements listed are quantitatively extracted by TAP solution in toluene and cyclohexane in the range of K 2 CO 3 concentrations from 0.25 to 1.5 mol/l. The difference in americium and curium distribution coefficient during their extraction by TAP from 0.25 mol/l of K 2 CO 3 solution is detected. Separation coefficients of the pair increase with the increase of carbonate solution pH. The separation can be improved at the stage of element reextraction by the mixture of K 2 CO 3 and DTPA or EDTA from alkylpyrocatechin, sunce rate constants of americium and curium reextraction differ greatly. Using 13 C NMR the composition of compounds in organic phase on the basis of 4-(α, α-dioctylethyl)pyrocatechin is investigated

  10. Theoretical predictions of properties and gas-phase chromatography behaviour of carbonyl complexes of group-6 elements Cr, Mo, W, and element 106, Sg.

    Science.gov (United States)

    Pershina, V; Anton, J

    2013-05-07

    Fully relativistic, four-component density functional theory electronic structure calculations were performed for M(CO)6 of group-6 elements Cr, Mo, W, and element 106, Sg, with an aim to predict their adsorption behaviour in the gas-phase chromatography experiments. It was shown that seaborgium hexacarbonyl has a longer M-CO bond, smaller ionization potential, and larger polarizability than the other group-6 molecules. This is explained by the increasing relativistic expansion and destabilization of the (n - 1)d AOs with increasing Z in the group. Using results of the calculations, adsorption enthalpies of the group-6 hexacarbonyls on a quartz surface were predicted via a model of physisorption. According to the results, -ΔHads should decrease from Mo to W, while it should be almost equal--within the experimental error bars--for W and Sg. Thus, we expect that in the future gas-phase chromatography experiments it will be almost impossible--what concerns ΔHads--to distinguish between the W and Sg hexacarbonyls by their deposition on quartz.

  11. Functionalized granular activated carbon and surface complexation with chromates and bi-chromates in wastewater

    International Nuclear Information System (INIS)

    Singha, Somdutta; Sarkar, Ujjaini; Luharuka, Pallavi

    2013-01-01

    Cr(VI) is present in the aqueous medium as chromate (CrO 4 2− ) and bi-chromate (HCrO 4 − ). Functionalized granular activated carbons (FACs) are used as adsorbents in the treatment of wastewaters containing hexavalent chromium. The FACs are prepared by chemical modifications of granular activated carbons (GACs) using functionalizing agents like HNO 3 , HCl and HF. The Brunauer, Emmett and Teller surface areas of FAC-HCl (693.5 m 2 /g), FAC-HNO 3 (648.8 m 2 /g) and FAC-HF (726.2 m 2 /g) are comparable to the GAC (777.7 m 2 /g). But, the adsorption capacity of each of the FAC-HNO 3 , FAC-HCl and FAC-HF is found to be higher than the GAC. The functional groups play an important role in the adsorption process and pH has practically no role in this specific case. The FACs have hydrophilic protonated external surfaces in particular, along with the functional surface sites capable to make complexes with the CrO 4 2− and HCrO 4 − present. Surface complex formation is maximized in the order FAC-HNO 3 > FAC-HF > FAC-HCl, in proportion to the total surface acidity. This is also confirmed by the well-known pseudo second-order kinetic model. Physi-sorption equilibrium isotherms are parameterized by using standard Freundlich and Langmuir models. Langmuir fits better. The formation of surface complexes with the functional groups and hexavalent chromium is also revealed in the images of field emission scanning electron micrograph; energy dispersive X-ray spectroscopy and Fourier transform infrared spectroscopy analysis after adsorption. The intra-particle diffusion is not the only rate-controlling factor. The Boyd's film diffusion model fits very well with R 2 as high as 98.1% for FAC-HNO 3 . This result demonstrates that the functionalization of the GAC by acid treatments would increase the diffusion rate, predominantly with a boundary layer diffusion effect. - Highlights: ► Physico-chemical adsorption using functionalized activated carbon (FACs) is applied. ► FACs

  12. Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces

    Directory of Open Access Journals (Sweden)

    Krishnamoorthy Arumugam

    2014-04-01

    Full Text Available Applications of redox processes range over a number of scientific fields. This review article summarizes the theory behind the calculation of redox potentials in solution for species such as organic compounds, inorganic complexes, actinides, battery materials, and mineral surface-bound-species. Different computational approaches to predict and determine redox potentials of electron transitions are discussed along with their respective pros and cons for the prediction of redox potentials. Subsequently, recommendations are made for certain necessary computational settings required for accurate calculation of redox potentials. This article reviews the importance of computational parameters, such as basis sets, density functional theory (DFT functionals, and relativistic approaches and the role that physicochemical processes play on the shift of redox potentials, such as hydration or spin orbit coupling, and will aid in finding suitable combinations of approaches for different chemical and geochemical applications. Identifying cost-effective and credible computational approaches is essential to benchmark redox potential calculations against experiments. Once a good theoretical approach is found to model the chemistry and thermodynamics of the redox and electron transfer process, this knowledge can be incorporated into models of more complex reaction mechanisms that include diffusion in the solute, surface diffusion, and dehydration, to name a few. This knowledge is important to fully understand the nature of redox processes be it a geochemical process that dictates natural redox reactions or one that is being used for the optimization of a chemical process in industry. In addition, it will help identify materials that will be useful to design catalytic redox agents, to come up with materials to be used for batteries and photovoltaic processes, and to identify new and improved remediation strategies in environmental engineering, for example the

  13. Coprecipitation of the lanthanide and actinide elements with some carbonato and sulfato complexes

    International Nuclear Information System (INIS)

    Saito, A.; Morimoto, T.; Ueno, K.

    1980-01-01

    Coprecipitation of Eu(III), Th(IV), U(VI), Np(V), Am(III) and Cm(III) with carbonato and sulfato complexes of Nd(III), Th(IV) and U(VI) containing [Co(NH 3 ) 6 ] 3+ cation was investigated. Experiments were made using radioactive tracers. It is assumed that coprecipitation is mainly due to mixed crystal formation. The requirement for a large extent of coprecipitation is the similarity in ionic size, ionic charge and ionic species of the participating ions. In particular, Th(IV) sulfato complex carries tri- tetra- and hexavalent ions in quite high yields. (author)

  14. Synthesis and Characterization of EDTA Complexes Useful for Trace Elements Supplementation

    Directory of Open Access Journals (Sweden)

    Baran Enrique J.

    2002-01-01

    Full Text Available The synthesis of two heterobimetallic EDTA complexes, MgCu(EDTA.6H2O and ZnCu(EDTA.6H2O, is described. They were characterized by means of vibrational (infrared and Raman and electronic (reflectance spectroscopy. Several dissolution tests in 0.1 N HCl and simulated gastric juice were also performed. The results support the potential usefulness of these complexes for copper supplementation in human and veterinary medicine and to the simultaneous reinforcement of Mg(II and Zn(II levels.

  15. Surface Wind Regionalization over Complex Terrain: Evaluation and Analysis of a High-Resolution WRF Simulation

    NARCIS (Netherlands)

    Jiménez, P.A.; González-Rouco, J.F.; García-Bustamante, E.; Navarro, J.; Montávez, J.P.; Vilà-Guerau de Arellano, J.; Dudhia, J.; Muñoz-Roldan, A.

    2010-01-01

    This study analyzes the daily-mean surface wind variability over an area characterized by complex topography through comparing observations and a 2-km-spatial-resolution simulation performed with the Weather Research and Forecasting (WRF) model for the period 1992–2005. The evaluation focuses on the

  16. Surface complexation of neptunium (V) onto whole cells and cell componets of Shewanella alga

    Energy Technology Data Exchange (ETDEWEB)

    Reed, Donald Timothy [Los Alamos National Laboratory; Deo, Randhir P [ASU; Rittmann, Bruce E [ASU; Songkasiri, Warinthorn [UNAFFILIATED

    2008-01-01

    We systematically quantified surface complexation of neptunium(V) onto whole cells of Shewanella alga strain BrY and onto cell wall and extracellular polymeric substances (EPS) of S. alga. We first performed acid and base titrations and used the mathematical model FITEQL with constant-capacitance surface-complexation to determine the concentrations and deprotonation constants of specific surface functional groups. Deprotonation constants most likely corresponded to a carboxyl site associated with amino acids (pK{sub a} {approx} 2.4), a carboxyl group not associated with amino acids (pK{sub a} {approx} 5), a phosphoryl site (pK{sub a} {approx} 7.2), and an amine site (pK{sub a} > 10). We then carried out batch sorption experiments with Np(V) and each of the S. alga components at different pHs. Results show that solution pH influenced the speciation of Np(V) and each of the surface functional groups. We used the speciation sub-model of the biogeochemical model CCBATCH to compute the stability constants for Np(V) complexation to each surface functional group. The stability constants were similar for each functional group on S. alga bacterial whole cells, cell walls, and EPS, and they explain the complicated sorption patterns when they are combined with the aqueous-phase speciation of Np(V). For pH < 8, NpO{sub 2}{sup +} was the dominant form of Np(V), and its log K values for the low-pK{sub a} carboxyl, other carboxyl, and phosphoryl groups were 1.75, 1.75, and 2.5 to 3.1, respectively. For pH greater than 8, the key surface ligand was amine >XNH3+, which complexed with NpO{sub 2}(CO{sub 3}){sub 3}{sup 5-}. The log K for NpO{sub 2}(CO{sub 3}){sub 3}{sup 5-} complexed onto the amine groups was 3.1 to 3.6. All of the log K values are similar to those of Np(V) complexes with aqueous carboxyl and N-containing carboxyl ligands. These results point towards the important role of surface complexation in defining key actinide-microbiological interactions in the subsurface.

  17. Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds

    Science.gov (United States)

    Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Vaskivskyi, Ye. V.; Pitsevich, G. A.

    2018-01-01

    Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The corresponding harmonic potential-energy surfaces near the global minima were constructed for series of clusters and complexes with hydrogen bonds of different strengths based on the behavior of the calculated multidimensional potential-energy surfaces. This enabled the introduction of an obvious anharmonicity parameter for the calculated potential-energy surfaces. The anharmonicity parameter was analyzed as functions of the size of the analyzed area near the energy minimum, the number of points over which energies were compared, and the dimensionality of the solved vibrational problem. Anharmonicity parameters for potential-energy surfaces in complexes with strong, medium, and weak H-bonds were calculated under identical conditions. The obtained anharmonicity parameters were compared with the corresponding diagonal anharmonicity constants for stretching vibrations of the bridging protons and the lengths of the hydrogen bridges.

  18. Analysis the complex interaction among flexible nanoparticles and materials surface in the mechanical polishing process

    Energy Technology Data Exchange (ETDEWEB)

    Han Xuesong, E-mail: hanxuesongphd@yahoo.com.cn [School of Mechanical Engineering, Tianjin University, 300072 (China); Gan, Yong X. [Department of Mechanical, Industrial and Manufacturing Engineering, University of Toledo, OH 43606 (United States)

    2011-02-01

    Mechanical polishing (MP), being the important technique of realizing the surface planarization, has already been widely applied in the area of microelectronic manufacturing and computer manufacturing technology. The surface planarization in the MP is mainly realized by mechanical process which depended on the microdynamic behavior of nanoparticle. The complex multibody interaction among nanoparticles and materials surface is different from interaction in the macroscopic multibody system which makes the traditional classical materials machining theory cannot accurately uncover the mystery of the surface generation in the MP. Large-scale classical molecular dynamic (MD) simulation of interaction among nanoparticles and solid surface has been carried out to investigate the physical essence of surface planarization. The particles with small impact angle can generate more uniform global planarization surface but the materials removal rate is lower. The shear interaction between particle and substrate may induce large friction torque and lead to the rotation of particle. The translation plus rotation makes the nanoparticle behaved like micro-milling tool. The results show that the nanoparticles may aggregrate together and form larger cluster thus deteriorate surface the quality. This MD simulation results illuminate that the f inal planarized surface can only be acquired by synergic behavior of all particles using various means such as cutting, impacting, scratching, indentation and so on.

  19. Airborne trace elements near a petrochemical industrial complex in Thailand assessed by the lichen Parmotrema tinctorum (Despr. ex Nyl.) Hale.

    Science.gov (United States)

    Boonpeng, Chaiwat; Polyiam, Wetchasart; Sriviboon, Chutima; Sangiamdee, Duangkamon; Watthana, Santi; Nimis, Pier Luigi; Boonpragob, Kansri

    2017-05-01

    Several trace elements discharged by the petrochemical industry are toxic to humans and the ecosystem. In this study, we assessed airborne trace elements in the vicinity of the Map Ta Phut petrochemical industrial complex in Thailand by transplanting the lichen Parmotrema tinctorum to eight industrial, two rural, and one clean air sites between October 2013 and June 2014. After 242 days, the concentrations of As, Cd, Co, Cr, Cu, Hg, Mo, Ni, Pb, Sb, Ti, V, and Zn in lichens at most industrial sites were higher than those at the rural and the control sites; in particular, As, Cu, Mo, Sb, V, and Zn were significantly higher than at the control site (p industrial sites. Principal component analysis (PCA) showed that most elements were associated with industry, with lesser contributions from traffic and agriculture. Based on the pollution load indexes (PLIs), two industrial sites were highly polluted, five were moderately polluted, and one had a low pollution level, whereas the pollution load at the rural sites was comparable to background levels. This study reinforces the utility of lichens as cost-effective biomonitors of airborne elements, suitable for use in developing countries, where adequate numbers of air monitoring instruments are unavailable due to financial, technical, and policy constraints.

  20. Oriented coupling of major histocompatibility complex (MHC) to sensor surfaces using light assisted immobilisation technology

    DEFF Research Database (Denmark)

    Snabe, Torben; Røder, Gustav Andreas; Neves-Petersen, Maria Teresa

    2005-01-01

    Controlled and oriented immobilisation of proteins for biosensor purposes is of extreme interest since this provides more efficient sensors with a larger density of active binding sites per area compared to sensors produced by conventional immobilisation. In this paper oriented coupling of a major...... histocompatibility complex (MHC class I) to a sensor surface is presented. The coupling was performed using light assisted immobilisation--a novel immobilisation technology which allows specific opening of particular disulphide bridges in proteins which then is used for covalent bonding to thiol-derivatised surfaces...... via a new disulphide bond. Light assisted immobilisation specifically targets the disulphide bridge in the MHC-I molecule alpha(3)-domain which ensures oriented linking of the complex with the peptide binding site exposed away from the sensor surface. Structural analysis reveals that a similar...

  1. Finite elements for the calculation of turbulent flows in three-dimensional complex geometries

    Science.gov (United States)

    Ruprecht, A.

    A finite element program for the calculation of incompressible turbulent flows is presented. In order to reduce the required storage an iterative algorithm is used which solves the necessary equations sequentially. The state of turbulence is defined by the k-epsilon model. In addition to the standard k-epsilon model, the modification of Bardina et al., taking into account the rotation of the mean flow, is investigated. With this program, the flow in the draft tube of a Kaplan turbine is examined. Calculations are carried out for swirling and nonswirling entrance flow. The results are compared with measurements.

  2. Complex stiffness formulation for the finite element analysis of anisotropic axisymmetric solids subjected to nonsymmetric loads

    International Nuclear Information System (INIS)

    Frater, J.; Lestingi, J.; Padovan, J.

    1977-01-01

    This paper describes the development of an improved semi-analytical finite element for the stress analysis of anisotropic axisymmetric solids subjected to nonsymmetric loads. Orthogonal functions in the form of finite Fourier exponential transforms, which satisfy the equations of equilibrium of the theory of elasticity for an anisotropic solid of revolution, are used to expand the imposed loadings and displacement field. It is found that the orthogonality conditions for the assumed solution reduce the theta-dependency, thus reducing the three dimensional problem to an infinite series of two dimensional problems. (Auth.)

  3. Peculiarities of applying complex marketing elements in the activity of public administration bodies in Ukraine

    Directory of Open Access Journals (Sweden)

    Yuriy ZBYRANIK

    2016-12-01

    Full Text Available Many practices are implemented in the activity of public administration bodies, which are used by the representatives of the business sector at the current stage of development of Ukraine. One of these practices is marketing. The article considers the theoretical aspects of marketing that can be applied in the work of public authorities. The fundamental differences between the sphere of public administration and the business are stated in this context. The main elements of the marketing mix are analysed and the peculiarities of marketing tools, which can be applied to the sphere of public administration, are noted.

  4. Complex wavenumber Fourier analysis of the B-spline based finite element method

    Czech Academy of Sciences Publication Activity Database

    Kolman, Radek; Plešek, Jiří; Okrouhlík, Miloslav

    2014-01-01

    Roč. 51, č. 2 (2014), s. 348-359 ISSN 0165-2125 R&D Projects: GA ČR(CZ) GAP101/11/0288; GA ČR(CZ) GAP101/12/2315; GA ČR GPP101/10/P376; GA ČR GA101/09/1630 Institutional support: RVO:61388998 Keywords : elastic wave propagation * dispersion errors * B-spline * finite element method * isogeometric analysis Subject RIV: JR - Other Machinery Impact factor: 1.513, year: 2014 http://www.sciencedirect.com/science/article/pii/S0165212513001479

  5. Finite Element Method Simulations of the Near-Field Enhancement at the Vicinity of Fractal Rough Metallic Surfaces

    International Nuclear Information System (INIS)

    Micic, Miodrag; Klymyshyn, Nicholas A.; Lu, H Peter

    2004-01-01

    Near-field optical enhancement at metal surfaces and methods such as surface plasmon resonance (SPR), surface-enhanced Raman scattering (SERS), fluorescent quenching and enhancement, and various near-field scanning microscopies (NSOM) all depend on a metals surface properties, mainly on its morphology and SPR resonant frequency. We report on simulations of the influence of different surface morphologies on electromagnetic field enhancements at the rough surfaces of noble metals and also evaluate the optimal conditions for the generation of a surface-enhanced Raman signal of absorbed species on a metallic substrate. All simulations were performed with a classical electrodynamics approach using the full set of Maxwells equations, which were solved with the three-dimensional finite element method (FEM). Two different classes of surfaces where modeled using fractals, representing diffusion limited aggregation growth dendritic structures, such as one on the surface of electrodes, and second one representing the sponge-like structure used to model surfaces of particles with high porosity, such as metal coated catalyst supports. The simulations depict the high inhomogeneity of an enhanced electromagnetic field as both a field enhancement and field attenuation near the surface. While the diffusion limited aggregation dendritical fractals enhanced the near-field electromagnetic field, the sponge fractals significantly reduced the local electromagnetic field intensity. Moreover, the fractal orders of the fractal objects did not significantly alter the total enhancement, and the distribution of a near-field enhancement was essentially invariant to the changes in the angle of an incoming laser beam

  6. Experimental investigation of impingement cooling with turbulators or surface enlarging elements

    Energy Technology Data Exchange (ETDEWEB)

    Persson, Johan

    2000-02-01

    For the materials in modern gas turbines to sustain, a considerable amount of cooling is required. In cases where large amounts of heat need to be removed, impingement cooling with its high heat transfer coefficients may be the only alternative. In this work the possibilities of enhancing impingement cooling by introducing surface enlarging - turbulence enhancing elements are examined experimentally. A configuration consisting of a staggered array of 45 impingement jets distributed over 10 rows is used for the purpose. A thermo camera is used to measure the temperature distribution on the target plate, giving an opportunity to separately evaluate the Nusselt number enhancement for different areas. Experiments are conducted for five different area enlarging geometries: triangle, wing, cylinder, dashed rib, and angel, all made from aluminium. Comparison between each area enlarged surface and a flat plate is made, with results presented as Nusselt number enhancement factors. The effect of pumping power required is also investigated in order to maximize the cooling efficiency. Parameters varied are Reynolds number and jet to plate distance. Overall Nusselt number enhancement factors show values of 1 to 1.3, the trend being decreasing with increased jet to plane distance and Reynolds number. When taking into account pumping power the enhancement factors drop to 0.4 to 1.2. The best results are achieved with the rib geometry and when not using a too large value of enlarger height over jet to plate distance (h/z). Row wise evaluation of Nusselt number enhancement shows an increased enhancement with row number and thereby crossflow ratio (Gc/Gj). Typical increases in enhancement of 1 to 1.5 with Gc/Gj from 0 to 0.8 are found. The thermo camera pictures reveal that the enhancement is found in three different areas, on the enlarger base area, the area just downstream the enlarger and in diagonal streaks with increased turbulence caused by the enlargers. Tests using an

  7. Quantitative evaluation and modeling of two-dimensional neovascular network complexity: the surface fractal dimension

    International Nuclear Information System (INIS)

    Grizzi, Fabio; Russo, Carlo; Colombo, Piergiuseppe; Franceschini, Barbara; Frezza, Eldo E; Cobos, Everardo; Chiriva-Internati, Maurizio

    2005-01-01

    Modeling the complex development and growth of tumor angiogenesis using mathematics and biological data is a burgeoning area of cancer research. Architectural complexity is the main feature of every anatomical system, including organs, tissues, cells and sub-cellular entities. The vascular system is a complex network whose geometrical characteristics cannot be properly defined using the principles of Euclidean geometry, which is only capable of interpreting regular and smooth objects that are almost impossible to find in Nature. However, fractal geometry is a more powerful means of quantifying the spatial complexity of real objects. This paper introduces the surface fractal dimension (D s ) as a numerical index of the two-dimensional (2-D) geometrical complexity of tumor vascular networks, and their behavior during computer-simulated changes in vessel density and distribution. We show that D s significantly depends on the number of vessels and their pattern of distribution. This demonstrates that the quantitative evaluation of the 2-D geometrical complexity of tumor vascular systems can be useful not only to measure its complex architecture, but also to model its development and growth. Studying the fractal properties of neovascularity induces reflections upon the real significance of the complex form of branched anatomical structures, in an attempt to define more appropriate methods of describing them quantitatively. This knowledge can be used to predict the aggressiveness of malignant tumors and design compounds that can halt the process of angiogenesis and influence tumor growth

  8. Matrix elements of the electric multiple transition and relativistic correction operators in the case of complex configurations

    International Nuclear Information System (INIS)

    Kanyauskas, Yu.M.; Rudzikas, Z.B.

    1976-01-01

    Operators and their submatrix elements are studied in the framework of the electric multipole transitions of complex atoms with account of relativistic corrections of the order of the square of the fine structure constant. The analysis is performed by means of irreducible tensor operators and genealogical coefficients. It has been assumed that angular momenta of individual shells are coupled with each other according to ls, lk, jk and jj coupling. Formulas are given for the operator which causes the relativistic corrections for the single-electron multipole transition and for its submatrix element in the case of configurations with two unfilled shells. A possibility is discussed of using the formulas suggested for calculation. As follows from analysis, the relativistic correction operators even with the pure ls coupling allow intercombination transitions with ΔS equals +-1. The expressions obtained may turn out to be useful for performing calculations in the case of the intermediate type of coupling

  9. New Constraints on Terrestrial Surface-Atmosphere Fluxes of Gaseous Elemental Mercury Using a Global Database.

    Science.gov (United States)

    Agnan, Yannick; Le Dantec, Théo; Moore, Christopher W; Edwards, Grant C; Obrist, Daniel

    2016-01-19

    Despite 30 years of study, gaseous elemental mercury (Hg(0)) exchange magnitude and controls between terrestrial surfaces and the atmosphere still remain uncertain. We compiled data from 132 studies, including 1290 reported fluxes from more than 200,000 individual measurements, into a database to statistically examine flux magnitudes and controls. We found that fluxes were unevenly distributed, both spatially and temporally, with strong biases toward Hg-enriched sites, daytime and summertime measurements. Fluxes at Hg-enriched sites were positively correlated with substrate concentrations, but this was absent at background sites. Median fluxes over litter- and snow-covered soils were lower than over bare soils, and chamber measurements showed higher emission compared to micrometeorological measurements. Due to low spatial extent, estimated emissions from Hg-enriched areas (217 Mg·a(-1)) were lower than previous estimates. Globally, areas with enhanced atmospheric Hg(0) levels (particularly East Asia) showed an emerging importance of Hg(0) emissions accounting for half of the total global emissions estimated at 607 Mg·a(-1), although with a large uncertainty range (-513 to 1353 Mg·a(-1) [range of 37.5th and 62.5th percentiles]). The largest uncertainties in Hg(0) fluxes stem from forests (-513 to 1353 Mg·a(-1) [range of 37.5th and 62.5th percentiles]), largely driven by a shortage of whole-ecosystem fluxes and uncertain contributions of leaf-atmosphere exchanges, questioning to what degree ecosystems are net sinks or sources of atmospheric Hg(0).

  10. Stress intensity evaluation for surface crack with use of boundary element method and influence function method and the surface crack extension analysis

    International Nuclear Information System (INIS)

    Yuuki, R.; Ejima, K.

    1991-01-01

    In this study, three-dimensional boundary element elastostatic analysis is carried out on various surface crack problems. The present BEM uses a Mindlin's solution as well as a Kelvin's solution as a fundamental solution. So we can obtain accurate solutions for a surface crack just before or after a penetration. The obtained solutions for various shapes of surface cracks are stored as the data base, based on the influence function method. We develop the surface crack extension analysis system using the stress intensity factor data base and also the fatigue crack growth law. Our system seems to be useful especially for the analysis of the surface crack just before or after the penetration and also under the residual stresses

  11. [DNA complexes, formed on aqueous phase surfaces: new planar polymeric and composite nanostructures].

    Science.gov (United States)

    Antipina, M N; Gaĭnutdinov, R V; Rakhnianskaia, A A; Sergeev-Cherenkov, A N; Tolstikhina, A L; Iurova, T V; Kislov, V V; Khomutov, G B

    2003-01-01

    The formation of DNA complexes with Langmuir monolayers of the cationic lipid octadecylamine (ODA) and the new amphiphilic polycation poly-4-vinylpyridine with 16% of cetylpyridinium groups (PVP-16) on the surface of an aqueous solution of native DNA of low ionic strength was studied. Topographic images of Langmuir-Blodgett films of DNA/ODA and DNA/PVP-16 complexes applied to micaceous substrates were investigated by the method of atomic force microscopy. It was found that films of the amphiphilic polycation have an ordered planar polycrystalline structure. The morphology of planar DNA complexes with the amphiphilic cation substantially depended on the incubation time and the phase state of the monolayer on the surface of the aqueous DNA solution. Complex structures and individual DNA molecules were observed on the surface of the amphiphilic monolayer. Along with quasi-linear individual bound DNA molecules, characteristic extended net-like structures and quasi-circular toroidal condensed conformations of planar DNA complexes were detected. Mono- and multilayer films of DNA/PVP-16 complexes were used as templates and nanoreactors for the synthesis of inorganic nanostructures via the binding of metal cations from the solution and subsequent generation of the inorganic phase. As a result, ultrathin polymeric composite films with integrated DNA building blocks and quasi-linear arrays of inorganic semiconductor (CdS) and iron oxide nanoparticles and nanowires were obtained. The nanostructures obtained were characterized by scanning probe microscopy and transmission electron microscopy techniques. The methods developed are promising for investigating the mechanisms of structural organization and transformation in DNA and polyelectrolyte complexes at the gas-liquid interface and for the design of new extremely thin highly ordered planar polymeric and composite materials, films, and coatings with controlled ultrastructure for applications in nanoelectronics and

  12. Surface-illuminant ambiguity and color constancy: effects of scene complexity and depth cues.

    Science.gov (United States)

    Kraft, James M; Maloney, Shannon I; Brainard, David H

    2002-01-01

    Two experiments were conducted to study how scene complexity and cues to depth affect human color constancy. Specifically, two levels of scene complexity were compared. The low-complexity scene contained two walls with the same surface reflectance and a test patch which provided no information about the illuminant. In addition to the surfaces visible in the low-complexity scene, the high-complexity scene contained two rectangular solid objects and 24 paper samples with diverse surface reflectances. Observers viewed illuminated objects in an experimental chamber and adjusted the test patch until it appeared achromatic. Achromatic settings made tinder two different illuminants were used to compute an index that quantified the degree of constancy. Two experiments were conducted: one in which observers viewed the stimuli directly, and one in which they viewed the scenes through an optical system that reduced cues to depth. In each experiment, constancy was assessed for two conditions. In the valid-cue condition, many cues provided valid information about the illuminant change. In the invalid-cue condition, some image cues provided invalid information. Four broad conclusions are drawn from the data: (a) constancy is generally better in the valid-cue condition than in the invalid-cue condition: (b) for the stimulus configuration used, increasing image complexity has little effect in the valid-cue condition but leads to increased constancy in the invalid-cue condition; (c) for the stimulus configuration used, reducing cues to depth has little effect for either constancy condition: and (d) there is moderate individual variation in the degree of constancy exhibited, particularly in the degree to which the complexity manipulation affects performance.

  13. Solar Ion Processing of Major Element Surface Compositions of Mature Mare Soils: Insights from Combined XPS and Analytical TEM Observations

    Science.gov (United States)

    Christoffersen, R.; Dukes, C.; Keller, L. P.; Baragiola, R.

    2012-01-01

    Solar wind ions are capable of altering the sur-face chemistry of the lunar regolith by a number of mechanisms including preferential sputtering, radiation-enhanced diffusion and sputter erosion of space weathered surfaces containing pre-existing compositional profiles. We have previously reported in-situ ion irradiation experiments supported by X-ray photoelectron spectroscopy (XPS) and analytical TEM that show how solar ions potentially drive Fe and Ti reduction at the monolayer scale as well as the 10-100 nm depth scale in lunar soils [1]. Here we report experimental data on the effect of ion irradiation on the major element surface composition in a mature mare soil.

  14. Design and reactivity of mono- and polymetallic complexes of low valent f-elements

    International Nuclear Information System (INIS)

    Camp, Clement

    2013-01-01

    Beyond its importance in nuclear industry the redox chemistry uranium is attracting increasing interest because complexes of low-valent uranium can promote unusual reductive chemistry through unusual reaction pathways, including attractive examples of CO, CO 2 , N 2 , arenes and azides activation in mild condition. Due to the unique coordination and bonding properties of uranium, its compounds could provide an attractive alternative to transition metals for the catalytic transformation of small molecules. However, metal-based multi-electron processes remain uncommon in uranium chemistry especially in comparison with the d-block metals, the chemistry of low-valent uranium being dominated by single-electron transfers. In this context, the first aim of this project was to investigate the association of low-valent uranium to a non-innocent ligand acting as an independent electron reservoir at a same molecule. Accordingly, we interrogated the use of highly p-delocalized Schiff bases ligands for supporting low-valent uranium chemistry. This led to the isolation of electron-rich complexes which are stabilized by storing electrons on the ligands through the formation of C-C bonds. Interestingly, these C-C bonds can be cleaved by oxidizing agents and the electrons released to participate in multi-electron redox reactions. This process was observed within different Schiff-base ligand scaffolds, allowing a tuning of the properties of the compounds. The second part of this work was dedicated to the synthesis of novel trivalent uranium complexes supported by siloxy ligands and the study of their redox reactivity and coordination properties. Novel dinuclear highly-reactive low-valent uranium assemblies were developed. The study of their limited stability revealed that these compounds are spontaneously decomposing through the cleavage of tBu groups from the supporting ligands resulting in the formation of U(IV) species. In parallel, a mononuclear trivalent uranium complex was

  15. A hybrid 3D SEM reconstruction method optimized for complex geologic material surfaces.

    Science.gov (United States)

    Yan, Shang; Adegbule, Aderonke; Kibbey, Tohren C G

    2017-08-01

    Reconstruction methods are widely used to extract three-dimensional information from scanning electron microscope (SEM) images. This paper presents a new hybrid reconstruction method that combines stereoscopic reconstruction with shape-from-shading calculations to generate highly-detailed elevation maps from SEM image pairs. The method makes use of an imaged glass sphere to determine the quantitative relationship between observed intensity and angles between the beam and surface normal, and the detector and surface normal. Two specific equations are derived to make use of image intensity information in creating the final elevation map. The equations are used together, one making use of intensities in the two images, the other making use of intensities within a single image. The method is specifically designed for SEM images captured with a single secondary electron detector, and is optimized to capture maximum detail from complex natural surfaces. The method is illustrated with a complex structured abrasive material, and a rough natural sand grain. Results show that the method is capable of capturing details such as angular surface features, varying surface roughness, and surface striations. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Preconcentration of metallic elements by complexation with ammonium pyrrolidine dithiocarbamate (APDC) for atomic absorption analysis

    International Nuclear Information System (INIS)

    Santos Coelho, Ricardo dos; Dantas, Elizabeth S.K.

    1997-01-01

    Ammonium pyrrolidine dithiocarbamate (APDC) forms stable chelates with many metals being therefore, used in systems of preconcentration for determination of heavy metals in water. In this work, the metals were complexed with APDC and extracted with methyl isobutyl ketone (MIBK). The results showed that the studied metals (Co, Cu, Fe, Ni, Pb, Cr and Cd), in the range of 2 to 5 μg, in 100 ml of sample, were quantitatively extracted in only one stage using 10 ml of MIBK and 5 ml of 4% APDC. The pH must be between 4 and 5. The complexes stability was also studied. The proposed method can be applied to pre concentrate heavy metals in natural waters. (author). 4 refs., 1 fig., 3 tabs

  17. Identification and assembly of genomes and genetic elements in complex metagenomic samples without using reference genomes.

    Science.gov (United States)

    Nielsen, H Bjørn; Almeida, Mathieu; Juncker, Agnieszka Sierakowska; Rasmussen, Simon; Li, Junhua; Sunagawa, Shinichi; Plichta, Damian R; Gautier, Laurent; Pedersen, Anders G; Le Chatelier, Emmanuelle; Pelletier, Eric; Bonde, Ida; Nielsen, Trine; Manichanh, Chaysavanh; Arumugam, Manimozhiyan; Batto, Jean-Michel; Quintanilha Dos Santos, Marcelo B; Blom, Nikolaj; Borruel, Natalia; Burgdorf, Kristoffer S; Boumezbeur, Fouad; Casellas, Francesc; Doré, Joël; Dworzynski, Piotr; Guarner, Francisco; Hansen, Torben; Hildebrand, Falk; Kaas, Rolf S; Kennedy, Sean; Kristiansen, Karsten; Kultima, Jens Roat; Léonard, Pierre; Levenez, Florence; Lund, Ole; Moumen, Bouziane; Le Paslier, Denis; Pons, Nicolas; Pedersen, Oluf; Prifti, Edi; Qin, Junjie; Raes, Jeroen; Sørensen, Søren; Tap, Julien; Tims, Sebastian; Ussery, David W; Yamada, Takuji; Renault, Pierre; Sicheritz-Ponten, Thomas; Bork, Peer; Wang, Jun; Brunak, Søren; Ehrlich, S Dusko

    2014-08-01

    Most current approaches for analyzing metagenomic data rely on comparisons to reference genomes, but the microbial diversity of many environments extends far beyond what is covered by reference databases. De novo segregation of complex metagenomic data into specific biological entities, such as particular bacterial strains or viruses, remains a largely unsolved problem. Here we present a method, based on binning co-abundant genes across a series of metagenomic samples, that enables comprehensive discovery of new microbial organisms, viruses and co-inherited genetic entities and aids assembly of microbial genomes without the need for reference sequences. We demonstrate the method on data from 396 human gut microbiome samples and identify 7,381 co-abundance gene groups (CAGs), including 741 metagenomic species (MGS). We use these to assemble 238 high-quality microbial genomes and identify affiliations between MGS and hundreds of viruses or genetic entities. Our method provides the means for comprehensive profiling of the diversity within complex metagenomic samples.

  18. Reactive solute transport in streams: A surface complexation approach for trace metal sorption

    Science.gov (United States)

    Runkel, Robert L.; Kimball, Briant A.; McKnight, Diane M.; Bencala, Kenneth E.

    1999-01-01

    A model for trace metals that considers in-stream transport, metal oxide precipitation-dissolution, and pH-dependent sorption is presented. Linkage between a surface complexation submodel and the stream transport equations provides a framework for modeling sorption onto static and/or dynamic surfaces. A static surface (e.g., an iron- oxide-coated streambed) is defined as a surface with a temporally constant solid concentration. Limited contact between solutes in the water column and the static surface is considered using a pseudokinetic approach. A dynamic surface (e.g., freshly precipitated metal oxides) has a temporally variable solid concentration and is in equilibrium with the water column. Transport and deposition of solute mass sorbed to the dynamic surface is represented in the stream transport equations that include precipitate settling. The model is applied to a pH-modification experiment in an acid mine drainage stream. Dissolved copper concentrations were depressed for a 3 hour period in response to the experimentally elevated pH. After passage of the pH front, copper was desorbed, and dissolved concentrations returned to ambient levels. Copper sorption is modeled by considering sorption to aged hydrous ferric oxide (HFO) on the streambed (static surface) and freshly precipitated HFO in the water column (dynamic surface). Comparison of parameter estimates with reported values suggests that naturally formed iron oxides may be more effective in removing trace metals than synthetic oxides used in laboratory studies. The model's ability to simulate pH, metal oxide precipitation-dissolution, and pH-dependent sorption provides a means of evaluating the complex interactions between trace metal chemistry and hydrologic transport at the field scale.

  19. Fanconi anemia core complex gene promoters harbor conserved transcription regulatory elements.

    Science.gov (United States)

    Meier, Daniel; Schindler, Detlev

    2011-01-01

    The Fanconi anemia (FA) gene family is a recent addition to the complex network of proteins that respond to and repair certain types of DNA damage in the human genome. Since little is known about the regulation of this novel group of genes at the DNA level, we characterized the promoters of the eight genes (FANCA, B, C, E, F, G, L and M) that compose the FA core complex. The promoters of these genes show the characteristic attributes of housekeeping genes, such as a high GC content and CpG islands, a lack of TATA boxes and a low conservation. The promoters functioned in a monodirectional way and were, in their most active regions, comparable in strength to the SV40 promoter in our reporter plasmids. They were also marked by a distinctive transcriptional start site (TSS). In the 5' region of each promoter, we identified a region that was able to negatively regulate the promoter activity in HeLa and HEK 293 cells in isolation. The central and 3' regions of the promoter sequences harbor binding sites for several common and rare transcription factors, including STAT, SMAD, E2F, AP1 and YY1, which indicates that there may be cross-connections to several established regulatory pathways. Electrophoretic mobility shift assays and siRNA experiments confirmed the shared regulatory responses between the prominent members of the TGF-β and JAK/STAT pathways and members of the FA core complex. Although the promoters are not well conserved, they share region and sequence specific regulatory motifs and transcription factor binding sites (TBFs), and we identified a bi-partite nature to these promoters. These results support a hypothesis based on the co-evolution of the FA core complex genes that was expanded to include their promoters.

  20. Fanconi anemia core complex gene promoters harbor conserved transcription regulatory elements.

    Directory of Open Access Journals (Sweden)

    Daniel Meier

    Full Text Available The Fanconi anemia (FA gene family is a recent addition to the complex network of proteins that respond to and repair certain types of DNA damage in the human genome. Since little is known about the regulation of this novel group of genes at the DNA level, we characterized the promoters of the eight genes (FANCA, B, C, E, F, G, L and M that compose the FA core complex. The promoters of these genes show the characteristic attributes of housekeeping genes, such as a high GC content and CpG islands, a lack of TATA boxes and a low conservation. The promoters functioned in a monodirectional way and were, in their most active regions, comparable in strength to the SV40 promoter in our reporter plasmids. They were also marked by a distinctive transcriptional start site (TSS. In the 5' region of each promoter, we identified a region that was able to negatively regulate the promoter activity in HeLa and HEK 293 cells in isolation. The central and 3' regions of the promoter sequences harbor binding sites for several common and rare transcription factors, including STAT, SMAD, E2F, AP1 and YY1, which indicates that there may be cross-connections to several established regulatory pathways. Electrophoretic mobility shift assays and siRNA experiments confirmed the shared regulatory responses between the prominent members of the TGF-β and JAK/STAT pathways and members of the FA core complex. Although the promoters are not well conserved, they share region and sequence specific regulatory motifs and transcription factor binding sites (TBFs, and we identified a bi-partite nature to these promoters. These results support a hypothesis based on the co-evolution of the FA core complex genes that was expanded to include their promoters.

  1. Design and reactivity of mono- and polymetallic complexes of low valent f-elements

    OpenAIRE

    Camp , Clément

    2013-01-01

    Beyond its importance in nuclear industry the redox chemistry uranium is attracting increasinginterest because complexes of low-valent uranium can promote unusual reductive chemistrythrough unusual reaction pathways, including attractive examples of CO, CO2, N2, arenes andazides activation in mild condition. Due to the unique coordination and bonding properties ofuranium, its compounds could provide an attractive alternative to transition metals for thecatalytic transformation of small molecu...

  2. Spatial gradient of human health risk from exposure to trace elements and radioactive pollutants in soils at the Puchuncaví-Ventanas industrial complex, Chile.

    Science.gov (United States)

    Salmani-Ghabeshi, S; Palomo-Marín, M R; Bernalte, E; Rueda-Holgado, F; Miró-Rodríguez, C; Cereceda-Balic, F; Fadic, X; Vidal, V; Funes, M; Pinilla-Gil, E

    2016-11-01

    The Punchuncaví Valley in central Chile, heavily affected by a range of anthropogenic emissions from a localized industrial complex, has been studied as a model environment for evaluating the spatial gradient of human health risk, which are mainly caused by trace elemental pollutants in soil. Soil elemental profiles in 121 samples from five selected locations representing different degrees of impact from the industrial source were used for human risk estimation. Distance to source dependent cumulative non-carcinogenic hazard indexes above 1 for children (max 4.4 - min 1.5) were found in the study area, ingestion being the most relevant risk pathway. The significance of health risk differences within the study area was confirmed by statistical analysis (ANOVA and HCA) of individual hazard index values at the five sampling locations. As was the dominant factor causing unacceptable carcinogenic risk levels for children (sampling locations which are closer to the industrial complex, whereas the risk was just in the tolerable range (10 -6 - 10 -4 ) for children and adults in the rest of the sampling locations at the study area. Furthermore, we assessed gamma ray radiation external hazard indexes and annual effective dose rate from the natural radioactivity elements ( 226 Ra, 232 Th and 40 K) levels in the surface soils of the study area. The highest average values for the specific activity of 232 Th (31 Bq kg -1 ), 40 K (615 Bq kg - 1 ), and 226 Ra (25 Bq kg -1 ) are lower than limit recommended by OECD, so no significant radioactive risk was detected within the study area. In addition, no significant variability of radioactive risk was observed among sampling locations. Copyright © 2016 Elsevier Ltd. All rights reserved.

  3. A finite element framework for multiscale/multiphysics analysis of structures with complex microstructures

    Science.gov (United States)

    Varghese, Julian

    This research work has contributed in various ways to help develop a better understanding of textile composites and materials with complex microstructures in general. An instrumental part of this work was the development of an object-oriented framework that made it convenient to perform multiscale/multiphysics analyses of advanced materials with complex microstructures such as textile composites. In addition to the studies conducted in this work, this framework lays the groundwork for continued research of these materials. This framework enabled a detailed multiscale stress analysis of a woven DCB specimen that revealed the effect of the complex microstructure on the stress and strain energy release rate distribution along the crack front. In addition to implementing an oxidation model, the framework was also used to implement strategies that expedited the simulation of oxidation in textile composites so that it would take only a few hours. The simulation showed that the tow architecture played a significant role in the oxidation behavior in textile composites. Finally, a coupled diffusion/oxidation and damage progression analysis was implemented that was used to study the mechanical behavior of textile composites under mechanical loading as well as oxidation. A parametric study was performed to determine the effect of material properties and the number of plies in the laminate on its mechanical behavior. The analyses indicated a significant effect of the tow architecture and other parameters on the damage progression in the laminates.

  4. Trends in ns 2np 0 [M(CO)] q+ complexes: From germanium to element 114 (Uuq)

    Science.gov (United States)

    Gourlaouen, C.; Parisel, O.; Piquemal, J.-P.

    2009-02-01

    The present contribution reports investigations on the metal-ligand bond lengths and interaction energies in selected carbon monoxide complexes of metal cations sharing the ns2np0 valence configuration. 1- and 4-component DFT geometry optimizations have been performed for cations ranging from Ge2+ to Uuq2+, the dication of element 114 (Ununquadium). The nature of the bonding has been studied by means of energy decomposition analysis. The magnitude of the relativistic effects is shown to evolve slowly and to become predominant for Uuq for the molecular properties investigated.

  5. The technique for determination of surface contamination by uranium on U3Si2-Al plate-type fuel elements

    International Nuclear Information System (INIS)

    Li Shulan; He Fengqi; Wang Qingheng; Han Jingquan

    1993-04-01

    The NDT method for determining the surface contamination by uranium on U 3 Si 2 -Al plate-type fuel elements, the process of standard specimen preparation and the graduation curve are described. The measurement results of U 3 Si 2 -Al plate-type fuel elements show that the alpha counting method to measure the surface contamination by uranium on fuel plate is more reliable. The UB-1 type surface contamination meter, which was recently developed, has many advantages such as high sensitivity to determine the uranium pollution, short time in measuring, convenience for operation, and the minimum detectable amount of uranium is 5 x 10 -10 g/cm 2 . The measuring device is controlled by a microcomputer. Besides data acquisition and processing, it has functions of statistics, output data on terminal or to printer and alarm. The procedures of measurement are fully automatic. All of these will meet the measuring needs in batch process

  6. Use of polyamfolit complexes of ethyl-amino-crotonate/acrylic acid with surface-active materials for radionuclide extraction

    International Nuclear Information System (INIS)

    Kabdyrakova, A.M.; Artem'ev, O.I.; Protskij, A.V.; Bimendina, L.A.; Yashkarova, M.G.; Orazzhanova, L.K.

    2005-01-01

    Pentifylline of betaine structure was synthesised on the basis of 3-aminocrotonate and acrylic acid. Polyamfolit composition and its complexes with anionic surface-active material (lauryl sulfate of sodium) were determined. It is revealed that complex formation occurs with [polyamfolit]:[surface active material]=1:1 ratio and is accompanied by significant reduce of system characteristics viscosity. The paper presents results of [polyamfolit]:[surface active material] complex apply experimental investigation for radionuclide directed migration in soil. (author)

  7. Study of complexes of f-block elements-hydroxypyridinone systems: Pt. 1

    International Nuclear Information System (INIS)

    Zhu Daohong

    1988-01-01

    The solution chemistry of Th(IV) with several hydroxypyridinones, 1-hydroxy-2 (1H) -pyridinone (1,2-HOPO) and 3-hydroxy-2 (1H) -pyridinone (3,2-HOPO) has been studied using potentiometric and spectrophotometric methods. The potentiometric measurements are described for the solution containing different ratios of hydroxypyridinones to Th(IV) in 0.10 mol/l KNO 3 solution at 25 deg C. Several complexes of Th(IV) and hydroxypyridinones are formed in the solutions at different systems and pH values. The complexes of Th(1,2-OPO) 3+ ,Th(1,2-OPO) 2 2+ ,Th(1,2-OPO) 3 + and Th(1,2-OPO) 4 are formed at pH3.4, 4.0, 4.7, and 5.8, respectively. It is found that similar complexes are also formed for the system of 3, 2-HOPO and Th(IV), but the buffer region of metal complexation for 1,2-HOPO is lower in pH. The formation constants of the complexes are calculated using a non-linear least wquare program to refine potentiometric titration data by CDC CYBER 170/825 computer. It is found that the formation constants are as follows: logβ 110 =9.3(1), logβ 120 =17.2(4), logβ 130 =23.4(5) and logβ 140 =29.0(1) for Th(IV)-1,2-HOPO system and logβ 110 =10.4(2), logβ 120 =19.2(2), logβ 130 =26.6(6) and logβ 140 =32.4 for Th(IV)-3,2-HOPO system. The pM values of 1,2-HOPO and 3,2-HOPO for Th(IV) are 14.1(2) and 12.5(8) at pH 7.4, [M] T =1μmol/l and [L] T =10μmol/l respectively. These results are to be used in the design and refinement of actinide-specific macro-chelate sequestering agents

  8. Solvent extraction behavior of several elements with long chain amines in the presence of thiourea as a complexing agent

    International Nuclear Information System (INIS)

    Abrao, A.

    1976-01-01

    The solvent estraction behaviour of U, Fe, Cd, In, Zn, Cu, Co, Ni, Mn, Cr, Ag, Bi, Pb, Tl, Ru, Rh, Pd, Pt, Ir, Os, Au, Hg, Sn, and Sb with tri-n-octylamine diluted with benzene, xylene, varsol and methyl-isobutyl-cetone from HCl, HNO 3 , H 2 SO 4 and HI is investigated. The effect of thiourea as a complexing ligand, giving rise to unextracted cationic species of several metallic ions and its consequence in the extraction by the amine is described. The effect of an acidified thiourea solution for scribbing the organic phase is studied as well. It is demonstrated that the stable cationic metal-thiourea complexes are not extracted. The study confirms that the extraction mechanisms is an ion exchange association between the protonated amine and the extracted anionic species. Special emphasis is given to the uranium extraction and its decontamination from several elements. Applications of the new technique are described [pt

  9. Mixed DNA/Oligo(ethylene glycol) Functionalized Gold Surface Improve DNA Hybridization in Complex Media

    International Nuclear Information System (INIS)

    Lee, C.; Gamble, L.; Grainger, D.; Castner, D.

    2006-01-01

    Reliable, direct 'sample-to-answer' capture of nucleic acid targets from complex media would greatly improve existing capabilities of DNA microarrays and biosensors. This goal has proven elusive for many current nucleic acid detection technologies attempting to produce assay results directly from complex real-world samples, including food, tissue, and environmental materials. In this study, we have investigated mixed self-assembled thiolated single-strand DNA (ssDNA) monolayers containing a short thiolated oligo(ethylene glycol) (OEG) surface diluent on gold surfaces to improve the specific capture of DNA targets from complex media. Both surface composition and orientation of these mixed DNA monolayers were characterized with x-ray photoelectron spectroscopy (XPS) and near-edge x-ray absorption fine structure (NEXAFS). XPS results from sequentially adsorbed ssDNA/OEG monolayers on gold indicate that thiolated OEG diluent molecules first incorporate into the thiolated ssDNA monolayer and, upon longer OEG exposures, competitively displace adsorbed ssDNA molecules from the gold surface. NEXAFS polarization dependence results (followed by monitoring the N 1s→π* transition) indicate that adsorbed thiolated ssDNA nucleotide base-ring structures in the mixed ssDNA monolayers are oriented more parallel to the gold surface compared to DNA bases in pure ssDNA monolayers. This supports ssDNA oligomer reorientation towards a more upright position upon OEG mixed adlayer incorporation. DNA target hybridization on mixed ssDNA probe/OEG monolayers was monitored by surface plasmon resonance (SPR). Improvements in specific target capture for these ssDNA probe surfaces due to incorporation of the OEG diluent were demonstrated using two model biosensing assays, DNA target capture from complete bovine serum and from salmon genomic DNA mixtures. SPR results demonstrate that OEG incorporation into the ssDNA adlayer improves surface resistance to both nonspecific DNA and protein

  10. Design Process Control for Improved Surface Finish of Metal Additive Manufactured Parts of Complex Build Geometry

    Directory of Open Access Journals (Sweden)

    Mikdam Jamal

    2017-12-01

    Full Text Available Metal additive manufacturing (AM is increasingly used to create complex 3D components at near net shape. However, the surface finish (SF of the metal AM part is uneven, with surface roughness being variable over the facets of the design. Standard post-processing methods such as grinding and linishing often meet with major challenges in finishing parts of complex shape. This paper reports on research that demonstrated that mass finishing (MF processes are able to deliver high-quality surface finishes (Ra and Sa on AM-generated parts of a relatively complex geometry (both internal features and external facets under select conditions. Four processes were studied in this work: stream finishing, high-energy (HE centrifuge, drag finishing and disc finishing. Optimisation of the drag finishing process was then studied using a structured design of experiments (DOE. The effects of a range of finishing parameters were evaluated and optimal parameters and conditions were determined. The study established that the proposed method can be successfully applied in drag finishing to optimise the surface roughness in an industrial application and that it is an economical way of obtaining the maximum amount of information in a short period of time with a small number of tests. The study has also provided an important step in helping understand the requirements of MF to deliver AM-generated parts to a target quality finish and cycle time.

  11. STUDIES ON THE SELECTED PROPERTIES OF C45 STEEL ELEMENTS SURFACE LAYER AFTER LASER CUTTING, FINISHING MILLING AND BURNISHING

    Directory of Open Access Journals (Sweden)

    Agnieszka Skoczylas

    2016-12-01

    microhardness of C45 steel elements after laser cutting, and then finishing milling or burnishing. The aim of milling was to get rid of the characteristic “striae” after laser cutting and to improve geometric accuracy. Burnishing caused hardening of C45 steel elements’ surface layer after laser cutting and improvement in surface roughness. In order to measure surface roughness, the Hommel – Etamic device T8000 RC120 – 400 with software was used. The roughness parameters that were analyzed in the article were: amplitude parameters, height parameters and Abbott - Firestone curve. The microhardness measurements were made with the use of Vicker’s hardness test with a weight of 50 g. As a result of the finishing of the surface after cutting, a decrease in surface roughness and improvements in functional qualities were noticed. In addition, hardening of the edgeside area also occurred, which is an advantageous phenomenon.

  12. Chromate adsorption on selected soil minerals: Surface complexation modeling coupled with spectroscopic investigation

    Energy Technology Data Exchange (ETDEWEB)

    Veselská, Veronika, E-mail: veselskav@fzp.czu.cz [Department of Environmental Geosciences, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcka 129, CZ-16521, Prague (Czech Republic); Fajgar, Radek [Department of Analytical and Material Chemistry, Institute of Chemical Process Fundamentals of the CAS, v.v.i., Rozvojová 135/1, CZ-16502, Prague (Czech Republic); Číhalová, Sylva [Department of Environmental Geosciences, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcka 129, CZ-16521, Prague (Czech Republic); Bolanz, Ralph M. [Institute of Geosciences, Friedrich-Schiller-University Jena, Carl-Zeiss-Promenade 10, DE-07745, Jena (Germany); Göttlicher, Jörg; Steininger, Ralph [ANKA Synchrotron Radiation Facility, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, DE-76344, Eggenstein-Leopoldshafen (Germany); Siddique, Jamal A.; Komárek, Michael [Department of Environmental Geosciences, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcka 129, CZ-16521, Prague (Czech Republic)

    2016-11-15

    Highlights: • Study of Cr(VI) adsorption on soil minerals over a large range of conditions. • Combined surface complexation modeling and spectroscopic techniques. • Diffuse-layer and triple-layer models used to obtain fits to experimental data. • Speciation of Cr(VI) and Cr(III) was assessed. - Abstract: This study investigates the mechanisms of Cr(VI) adsorption on natural clay (illite and kaolinite) and synthetic (birnessite and ferrihydrite) minerals, including its speciation changes, and combining quantitative thermodynamically based mechanistic surface complexation models (SCMs) with spectroscopic measurements. Series of adsorption experiments have been performed at different pH values (3–10), ionic strengths (0.001–0.1 M KNO{sub 3}), sorbate concentrations (10{sup −4}, 10{sup −5}, and 10{sup −6} M Cr(VI)), and sorbate/sorbent ratios (50–500). Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy were used to determine the surface complexes, including surface reactions. Adsorption of Cr(VI) is strongly ionic strength dependent. For ferrihydrite at pH <7, a simple diffuse-layer model provides a reasonable prediction of adsorption. For birnessite, bidentate inner-sphere complexes of chromate and dichromate resulted in a better diffuse-layer model fit. For kaolinite, outer-sphere complexation prevails mainly at lower Cr(VI) loadings. Dissolution of solid phases needs to be considered for better SCMs fits. The coupled SCM and spectroscopic approach is thus useful for investigating individual minerals responsible for Cr(VI) retention in soils, and improving the handling and remediation processes.

  13. Incorporating classic adsorption isotherms into modern surface complexation models: implications for sorption of radionuclides

    International Nuclear Information System (INIS)

    Kulik, D.A.

    2005-01-01

    Full text of publication follows: Computer-aided surface complexation models (SCM) tend to replace the classic adsorption isotherm (AI) analysis in describing mineral-water interface reactions such as radionuclide sorption onto (hydr) oxides and clays. Any site-binding SCM based on the mole balance of surface sites, in fact, reproduces the (competitive) Langmuir isotherm, optionally amended with electrostatic Coulomb's non-ideal term. In most SCM implementations, it is difficult to incorporate real-surface phenomena (site heterogeneity, lateral interactions, surface condensation) described in classic AI approaches other than Langmuir's. Thermodynamic relations between SCMs and AIs that remained obscure in the past have been recently clarified using new definitions of standard and reference states of surface species [1,2]. On this basis, a method for separating the Langmuir AI into ideal (linear) and non-ideal parts [2] was applied to multi-dentate Langmuir, Frumkin, and BET isotherms. The aim of this work was to obtain the surface activity coefficient terms that make the SCM site mole balance constraints obsolete and, in this way, extend thermodynamic SCMs to cover sorption phenomena described by the respective AIs. The multi-dentate Langmuir term accounts for the site saturation with n-dentate surface species, as illustrated on modeling bi-dentate U VI complexes on goethite or SiO 2 surfaces. The Frumkin term corrects for the lateral interactions of the mono-dentate surface species; in particular, it has the same form as the Coulombic term of the constant-capacitance EDL combined with the Langmuir term. The BET term (three parameters) accounts for more than a monolayer adsorption up to the surface condensation; it can potentially describe the surface precipitation of nickel and other cations on hydroxides and clay minerals. All three non-ideal terms (in GEM SCMs implementation [1,2]) by now are used for non-competing surface species only. Upon 'surface dilution

  14. Native Liquid Extraction Surface Analysis Mass Spectrometry: Analysis of Noncovalent Protein Complexes Directly from Dried Substrates

    Science.gov (United States)

    Martin, Nicholas J.; Griffiths, Rian L.; Edwards, Rebecca L.; Cooper, Helen J.

    2015-08-01

    Liquid extraction surface analysis (LESA) mass spectrometry is a promising tool for the analysis of intact proteins from biological substrates. Here, we demonstrate native LESA mass spectrometry of noncovalent protein complexes of myoglobin and hemoglobin from a range of surfaces. Holomyoglobin, in which apomyoglobin is noncovalently bound to the prosthetic heme group, was observed following LESA mass spectrometry of myoglobin dried onto glass and polyvinylidene fluoride surfaces. Tetrameric hemoglobin [(αβ)2 4H] was observed following LESA mass spectrometry of hemoglobin dried onto glass and polyvinylidene fluoride (PVDF) surfaces, and from dried blood spots (DBS) on filter paper. Heme-bound dimers and monomers were also observed. The `contact' LESA approach was particularly suitable for the analysis of hemoglobin tetramers from DBS.

  15. Surface complexation modeling of Cu(II adsorption on mixtures of hydrous ferric oxide and kaolinite

    Directory of Open Access Journals (Sweden)

    Schaller Melinda S

    2008-09-01

    Full Text Available Abstract Background The application of surface complexation models (SCMs to natural sediments and soils is hindered by a lack of consistent models and data for large suites of metals and minerals of interest. Furthermore, the surface complexation approach has mostly been developed and tested for single solid systems. Few studies have extended the SCM approach to systems containing multiple solids. Results Cu adsorption was measured on pure hydrous ferric oxide (HFO, pure kaolinite (from two sources and in systems containing mixtures of HFO and kaolinite over a wide range of pH, ionic strength, sorbate/sorbent ratios and, for the mixed solid systems, using a range of kaolinite/HFO ratios. Cu adsorption data measured for the HFO and kaolinite systems was used to derive diffuse layer surface complexation models (DLMs describing Cu adsorption. Cu adsorption on HFO is reasonably well described using a 1-site or 2-site DLM. Adsorption of Cu on kaolinite could be described using a simple 1-site DLM with formation of a monodentate Cu complex on a variable charge surface site. However, for consistency with models derived for weaker sorbing cations, a 2-site DLM with a variable charge and a permanent charge site was also developed. Conclusion Component additivity predictions of speciation in mixed mineral systems based on DLM parameters derived for the pure mineral systems were in good agreement with measured data. Discrepancies between the model predictions and measured data were similar to those observed for the calibrated pure mineral systems. The results suggest that quantifying specific interactions between HFO and kaolinite in speciation models may not be necessary. However, before the component additivity approach can be applied to natural sediments and soils, the effects of aging must be further studied and methods must be developed to estimate reactive surface areas of solid constituents in natural samples.

  16. Structural studies of f-element complexes with soft donor extractants

    International Nuclear Information System (INIS)

    Jensen, Mark P.; Bond, Andrew H.; Nash, Kenneth L.

    2000-01-01

    To better understand the unique features and structural implications of An-soft donor interactions, we used solvent extraction, extended x-ray absorption fine structure (Exafs), and optical spectroscopy to study both the lanthanide and actinide complexes of a series of dialkylphosphinic acid extractants, bis(2,4,4-trimethylpentyl)phosphinic acid, bis(2,4,4-trimethylpentyl)monothiophosphinic acid, and bis(2,4,4- trimethylpentyl)dithiophosphinic acid, which are the primary components of the commercial extractants Cyanex 272, Cyanex 302, and Cyanex 301

  17. Constructing irregular surfaces to enclose macromolecular complexes for mesoscale modeling using the discrete surface charge optimization (DISCO) algorithm.

    Science.gov (United States)

    Zhang, Qing; Beard, Daniel A; Schlick, Tamar

    2003-12-01

    Salt-mediated electrostatics interactions play an essential role in biomolecular structures and dynamics. Because macromolecular systems modeled at atomic resolution contain thousands of solute atoms, the electrostatic computations constitute an expensive part of the force and energy calculations. Implicit solvent models are one way to simplify the model and associated calculations, but they are generally used in combination with standard atomic models for the solute. To approximate electrostatics interactions in models on the polymer level (e.g., supercoiled DNA) that are simulated over long times (e.g., milliseconds) using Brownian dynamics, Beard and Schlick have developed the DiSCO (Discrete Surface Charge Optimization) algorithm. DiSCO represents a macromolecular complex by a few hundred discrete charges on a surface enclosing the system modeled by the Debye-Hückel (screened Coulombic) approximation to the Poisson-Boltzmann equation, and treats the salt solution as continuum solvation. DiSCO can represent the nucleosome core particle (>12,000 atoms), for example, by 353 discrete surface charges distributed on the surfaces of a large disk for the nucleosome core particle and a slender cylinder for the histone tail; the charges are optimized with respect to the Poisson-Boltzmann solution for the electric field, yielding a approximately 5.5% residual. Because regular surfaces enclosing macromolecules are not sufficiently general and may be suboptimal for certain systems, we develop a general method to construct irregular models tailored to the geometry of macromolecules. We also compare charge optimization based on both the electric field and electrostatic potential refinement. Results indicate that irregular surfaces can lead to a more accurate approximation (lower residuals), and the refinement in terms of the electric field is more robust. We also show that surface smoothing for irregular models is important, that the charge optimization (by the TNPACK

  18. Sorption of trivalent lanthanides and actinides onto montmorillonite: Macroscopic, thermodynamic and structural evidence for ternary hydroxo and carbonato surface complexes on multiple sorption sites.

    Science.gov (United States)

    Fernandes, M Marques; Scheinost, A C; Baeyens, B

    2016-08-01

    or two carbonate groups pointing away from the surface into the solution phase. Within the spectroscopically observable concentration range these complexes could only be identified on the weak sites, in line with the small strong site capacity suggested by the refined sorption model. When the solubility of carbonates was exceeded, formation of an Am carbonate hydroxide could be identified. The excellent agreement between the thermodynamic model parameters obtained by fitting the macroscopic data, and the spectroscopically identified mechanisms, demonstrates the mature state of the 2SPNE SC/CE model for predicting and quantifying the retention of Ln/An(III) elements by montmorillonite-rich clay rocks. Copyright © 2016 Elsevier Ltd. All rights reserved.

  19. Surface Structures Formed by a Copper(II Complex of Alkyl-Derivatized Indigo

    Directory of Open Access Journals (Sweden)

    Akinori Honda

    2016-10-01

    Full Text Available Assembled structures of dyes have great influence on their coloring function. For example, metal ions added in the dyeing process are known to prevent fading of color. Thus, we have investigated the influence of an addition of copper(II ion on the surface structure of alkyl-derivatized indigo. Scanning tunneling microscope (STM analysis revealed that the copper(II complexes of indigo formed orderly lamellar structures on a HOPG substrate. These lamellar structures of the complexes are found to be more stable than those of alkyl-derivatized indigos alone. Furthermore, 2D chirality was observed.

  20. Riemann surfaces of complex classical trajectories and tunnelling splitting in one-dimensional systems

    Science.gov (United States)

    Harada, Hiromitsu; Mouchet, Amaury; Shudo, Akira

    2017-10-01

    The topology of complex classical paths is investigated to discuss quantum tunnelling splittings in one-dimensional systems. Here the Hamiltonian is assumed to be given as polynomial functions, so the fundamental group for the Riemann surface provides complete information on the topology of complex paths, which allows us to enumerate all the possible candidates contributing to the semiclassical sum formula for tunnelling splittings. This naturally leads to action relations among classically disjoined regions, revealing entirely non-local nature in the quantization condition. The importance of the proper treatment of Stokes phenomena is also discussed in Hamiltonians in the normal form.

  1. Surface complexation modeling calculation of Pb(II) adsorption onto the calcined diatomite

    Science.gov (United States)

    Ma, Shu-Cui; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia

    2015-12-01

    Removal of noxious heavy metal ions (e.g. Pb(II)) by surface adsorption of minerals (e.g. diatomite) is an important means in the environmental aqueous pollution control. Thus, it is very essential to understand the surface adsorptive behavior and mechanism. In this work, the Pb(II) apparent surface complexation reaction equilibrium constants on the calcined diatomite and distributions of Pb(II) surface species were investigated through modeling calculations of Pb(II) based on diffuse double layer model (DLM) with three amphoteric sites. Batch experiments were used to study the adsorption of Pb(II) onto the calcined diatomite as a function of pH (3.0-7.0) and different ionic strengths (0.05 and 0.1 mol L-1 NaCl) under ambient atmosphere. Adsorption of Pb(II) can be well described by Freundlich isotherm models. The apparent surface complexation equilibrium constants (log K) were obtained by fitting the batch experimental data using the PEST 13.0 together with PHREEQC 3.1.2 codes and there is good agreement between measured and predicted data. Distribution of Pb(II) surface species on the diatomite calculated by PHREEQC 3.1.2 program indicates that the impurity cations (e.g. Al3+, Fe3+, etc.) in the diatomite play a leading role in the Pb(II) adsorption and dominant formation of complexes and additional electrostatic interaction are the main adsorption mechanism of Pb(II) on the diatomite under weak acidic conditions.

  2. A study of Venus surface elemental composition from 14 MeV neutron induced gamma ray spectroscopy: Activation analysis

    International Nuclear Information System (INIS)

    Jun, I.; Kim, W.; Smith, M.; Mitrofanov, I.; Litvak, M.

    2011-01-01

    The surface elemental composition of Venus can be determined using an artificially pulsed 14 MeV neutron generator (PNG) combined with a gamma ray spectrometer (GRS). The 14 MeV neutrons will interact with the surface materials and generate gamma rays, characteristic of specific elements, whose energy spectrum will be measured by GRS. These characteristic gamma rays are produced mainly through 3 different neutron interaction mechanisms: capture, inelastic, and activation reactions. Each reaction type has a different neutron energy dependency and different time scale for gamma ray production and transport. Certain elements are more easily identified through one reaction type over the others. Thus, careful analysis of the gamma ray spectra during and after the neutron pulse provides a comprehensive understanding of the surface elemental composition. In this paper, we use a well-tested neutron/gamma transport code, called Monte Carlo N-Particles (MCNP), to investigate the measurement capability of a PNG-GRS detection system through the neutron activation reactions. An activation analysis was performed for a representative soil composition of Venus with a notional operational scenario of PNG and GRS. The analysis shows that the proposed instrument concept can identify most of the modeled surface elements at Venus with sufficient accuracy through the activation mode. Specifically, U, Th, K, Si can be measured to within 1%, Fe within 2%, Al within 10%, Ca within 5%, Mg with 15%, Mn with 20%, and Cl within 6%. Although modeled in the analysis, it is shown that the activation mode alone cannot distinguish the S and Ti peaks.

  3. Structure and composition of iron nanoparticles synthesized using a novel anionic-element complex

    Energy Technology Data Exchange (ETDEWEB)

    Skoropata, E.; Desautels, R. D.; Lierop, J. van, E-mail: johan@physics.umanitoba.ca [Department of Physics and Astronomy, University of Manitoba, Winnipeg, Manitoba R3T 2N2 (Canada); Rowe, M. [Toyota Research Institute of North America, 1555 Woodridge Ave., Ann Arbor, Michigan 48105 (United States)

    2015-05-07

    We use a novel solution-based disassociation synthesis scheme of the ionic complex Fe(LiBH{sub 4}){sub 2} to form Fe nanoparticles. The complex was formed initially using a gentle mechanochemical process, and the Fe nanoparticles emerged after 4 h of ball milling in an air-free environment. Rietveld refinement of x-ray diffraction measurements in an air-free sample holder identified a Im3{sup ¯}m α-Fe phase. A room temperature Mössbauer spectrum of the sample presented a six-line spectrum unique to Fe{sup 0} metal, and the Fe nanoparticles were extremely well crystallized. Magnetometry results presented a reduced saturation magnetization (e.g., M{sub s}∼ 85 emu/g at 50 K) that had a Bloch-like T{sup 2} temperature dependence, consistent with a gap in the magnon fluctuation spectrum due to finite-size effects. The Fe nanoparticles were magnetically soft, with a coercivity ranging from ∼10 to 20 mT with decreasing temperature from 350 K.

  4. Stabilities of thiomolybdate complexes of iron; implications for retention of essential trace elements (Fe, Cu, Mo) in sulfidic waters.

    Science.gov (United States)

    Helz, George R; Erickson, Britt E; Vorlicek, Trent P

    2014-06-01

    In aquatic ecosystems, availabilities of Fe, Mo and Cu potentially limit rates of critical biological processes, including nitrogen fixation, nitrate assimilation and N2O decomposition. During long periods in Earth's history when large parts of the ocean were sulfidic, what prevented these elements' quantitative loss from marine habitats as insoluble sulfide phases? They must have been retained by formation of soluble complexes. Identities of the key ligands are poorly known but probably include thioanions. Here, the first determinations of stability constants for Fe(2+)-[MoS4](2-) complexes in aqueous solution are reported based on measurements of pyrrhotite (hexagonal FeS) solubility under mildly alkaline conditions. Two linear complexes, [FeO(OH)MoS4](3-) and [(Fe2S2)(MoS4)2](4-), best explain the observed solubility variations. Complexes that would be consistent with cuboid cluster structures were less successful, implying that such clusters probably are minor or absent in aqueous solution under the conditions studied. The new data, together with prior data on stabilities of Cu(+)-[MoS4](2-) complexes, are used to explore computationally how competition of Fe(2+) and Cu(+) for [MoS4](2-), as well as competition of [MoS4](2-) and HS(-) for both metals would be resolved in solutions representative of sulfidic natural waters. Thiomolybdate complexes will be most important at sulfide concentrations near the [MoO4](2-)-[MoS4](2-) equivalence point. At lower sulfide concentrations, thiomolybdates are insufficiently stable to be competitive ligands in natural waters and at higher sulfide concentrations HS(-) ligands out-compete thiomolybdates.

  5. Evaluating polymer degradation with complex mixtures using a simplified surface area method.

    Science.gov (United States)

    Steele, Kandace M; Pelham, Todd; Phalen, Robert N

    2017-09-01

    Chemical-resistant gloves, designed to protect workers from chemical hazards, are made from a variety of polymer materials such as plastic, rubber, and synthetic rubber. One material does not provide protection against all chemicals, thus proper polymer selection is critical. Standardized testing, such as chemical degradation tests, are used to aid in the selection process. The current methods of degradation ratings based on changes in weight or tensile properties can be expensive and data often do not exist for complex chemical mixtures. There are hundreds of thousands of chemical products on the market that do not have chemical resistance data for polymer selection. The method described in this study provides an inexpensive alternative to gravimetric analysis. This method uses surface area change to evaluate degradation of a polymer material. Degradation tests for 5 polymer types against 50 complex mixtures were conducted using both gravimetric and surface area methods. The percent change data were compared between the two methods. The resulting regression line was y = 0.48x + 0.019, in units of percent, and the Pearson correlation coefficient was r = 0.9537 (p ≤ 0.05), which indicated a strong correlation between percent weight change and percent surface area change. On average, the percent change for surface area was about half that of the weight change. Using this information, an equivalent rating system was developed for determining the chemical degradation of polymer gloves using surface area.

  6. Tailored optical vector fields for ultrashort-pulse laser induced complex surface plasmon structuring.

    Science.gov (United States)

    Ouyang, J; Perrie, W; Allegre, O J; Heil, T; Jin, Y; Fearon, E; Eckford, D; Edwardson, S P; Dearden, G

    2015-05-18

    Precise tailoring of optical vector beams is demonstrated, shaping their focal electric fields and used to create complex laser micro-patterning on a metal surface. A Spatial Light Modulator (SLM) and a micro-structured S-waveplate were integrated with a picosecond laser system and employed to structure the vector fields into radial and azimuthal polarizations with and without a vortex phase wavefront as well as superposition states. Imprinting Laser Induced Periodic Surface Structures (LIPSS) elucidates the detailed vector fields around the focal region. In addition to clear azimuthal and radial plasmon surface structures, unique, variable logarithmic spiral micro-structures with a pitch Λ ∼1μm, not observed previously, were imprinted on the surface, confirming unambiguously the complex 2D focal electric fields. We show clearly also how the Orbital Angular Momentum(OAM) associated with a helical wavefront induces rotation of vector fields along the optic axis of a focusing lens and confirmed by the observed surface micro-structures.

  7. Spectroscopic identification of binary and ternary surface complexes of Np(V) on gibbsite.

    Science.gov (United States)

    Gückel, Katharina; Rossberg, André; Müller, Katharina; Brendler, Vinzenz; Bernhard, Gert; Foerstendorf, Harald

    2013-12-17

    For the first time, detailed molecular information on the Np(V) sorption species on amorphous Al(OH)3 and crystalline gibbsite was obtained by in situ time-resolved Attenuated Total Reflection Fourier-Transform Infrared (ATR FT-IR) and Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy. The results consistently demonstrate the formation of mononuclear inner sphere complexes of the NpO2(+) ion irrespective of the prevailing atmospheric condition. The impact of the presence of atmospheric equivalent added carbonate on the speciation in solution and on the surfaces becomes evident from vibrational data. While the 1:1 aqueous carbonato species (NpO2CO3(-)) was found to become predominant in the circumneutral pH range, it is most likely that this species is sorbed onto the gibbsite surface as a ternary inner sphere surface complex where the NpO2(+) moiety is directly coordinated to the functional groups of the gibbsite's surface. These findings are corroborated by results obtained from EXAFS spectroscopy providing further evidence for a bidentate coordination of the Np(V) ion on amorphous Al(OH)3. The identification of the Np(V) surface species on gibbsite constitutes a basic finding for a comprehensive description of the dissemination of neptunium in groundwater systems.

  8. Modeling the surface tension of complex, reactive organic-inorganic mixtures

    Science.gov (United States)

    Schwier, A. N.; Viglione, G. A.; Li, Z.; McNeill, V. Faye

    2013-11-01

    Atmospheric aerosols can contain thousands of organic compounds which impact aerosol surface tension, affecting aerosol properties such as heterogeneous reactivity, ice nucleation, and cloud droplet formation. We present new experimental data for the surface tension of complex, reactive organic-inorganic aqueous mixtures mimicking tropospheric aerosols. Each solution contained 2-6 organic compounds, including methylglyoxal, glyoxal, formaldehyde, acetaldehyde, oxalic acid, succinic acid, leucine, alanine, glycine, and serine, with and without ammonium sulfate. We test two semi-empirical surface tension models and find that most reactive, complex, aqueous organic mixtures which do not contain salt are well described by a weighted Szyszkowski-Langmuir (S-L) model which was first presented by Henning et al. (2005). Two approaches for modeling the effects of salt were tested: (1) the Tuckermann approach (an extension of the Henning model with an additional explicit salt term), and (2) a new implicit method proposed here which employs experimental surface tension data obtained for each organic species in the presence of salt used with the Henning model. We recommend the use of method (2) for surface tension modeling of aerosol systems because the Henning model (using data obtained from organic-inorganic systems) and Tuckermann approach provide similar modeling results and goodness-of-fit (χ2) values, yet the Henning model is a simpler and more physical approach to modeling the effects of salt, requiring less empirically determined parameters.

  9. Elements of the Chicxulub Impact Structure as revealed in SRTM and surface GPS topographic data

    Science.gov (United States)

    Kobrick, M.; Kinsland, G. L.; Sanchez, G.; Cardador, M. H.

    2003-04-01

    Pope et al have utilized elevations from the Petroleos Mexicanos (PEMEX) gravity data files to show that the main component of the surface expression of the Chicxu-lub Impact Structure is a roughly semi-circular, low-relief depression about 90 km in diameter. They also identified other topographic features and the elements of the buried impact which possibly led to the development of these features. Kinsland et al presented a connection between these topographic anomalies, small gravity anomalies and buried structure of the impact. Shaded relief images from recently acquired SRTM elevation data clearly show the circular depression of the crater and the moat/cenote ring. In addition we can readily identify Inner trough 1, Inner trough 2 and Outer trough as defined by Pope et al. The agreement between the topographic maps of Pope et al, Kinsland et al and SRTM data are remarkable considering that the distribution and types of data in the sets are so different. We also have ground topographic data collected with a special "autonomous differ-ential GPS" system during summer 2002. Profiles from these data generally agree with both the gravity data based topographic maps and profiles extracted from the SRTM data. Preliminary analyses of our new data, SRTM and GPS, have uncovered features not previously recognized: 1) as shown by the GPS data the moat/cenote ring consists of two distinct depressions separated by about 10 km...perhaps separate ring faults, 2) in the SRTM data over the southern part of the crater and on southward for perhaps 20 km beyond the moat/ cenote ring there exists a pattern, as yet unexplained, of roughly concentric topographic features whose center lies at about 21deg 40min N and 89deg 25min W, about 50km NNE of the moat/cenote ring center. The corroboration and better definition of the previously recognized topographic features yielded by the two new forms of data strengthens the cases for these fea-tures and for their relevance to the underlying

  10. Crystallization of hepatocyte nuclear factor 4α (HNF4α) in complex with the HNF1α promoter element

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Peng; Liu, Jianguo; Melikishvili, Manana; Fried, Michael G.; Chi, Young-In, E-mail: ychi@uky.edu [Department of Molecular and Cellular Biochemistry and Center for Structural Biology, University of Kentucky, Lexington, KY 40536 (United States)

    2008-04-01

    Sample preparation, characterization, crystallization and preliminary X-ray analysis are reported for the HNF4α–DNA binary complex. Hepatocyte nuclear factor 4α (HNF4α) is a member of the nuclear receptor superfamily that plays a central role in organ development and metabolic functions. Mutations on HNF4α cause maturity-onset diabetes of the young (MODY), a dominant monogenic cause of diabetes. In order to understand the molecular mechanism of promoter recognition and the molecular basis of disease-causing mutations, the recombinant HNF4α DNA-binding domain was prepared and used in a study of its binding properties and in crystallization with a 21-mer DNA fragment that contains the promoter element of another MODY gene, HNF1α. The HNF4α protein displays a cooperative and specific DNA-binding activity towards its target gene-recognition elements. Crystals of the complex diffract to 2.0 Å using a synchrotron-radiation source under cryogenic (100 K) conditions and belong to space group C2, with unit-cell parameters a = 121.63, b = 35.43, c = 70.99 Å, β = 119.36°. A molecular-replacement solution has been obtained and structure refinement is in progress. This structure and the binding studies will provide the groundwork for detailed functional and biochemical studies of the MODY mutants.

  11. Crystallization of hepatocyte nuclear factor 4α (HNF4α) in complex with the HNF1α promoter element

    International Nuclear Information System (INIS)

    Lu, Peng; Liu, Jianguo; Melikishvili, Manana; Fried, Michael G.; Chi, Young-In

    2008-01-01

    Sample preparation, characterization, crystallization and preliminary X-ray analysis are reported for the HNF4α–DNA binary complex. Hepatocyte nuclear factor 4α (HNF4α) is a member of the nuclear receptor superfamily that plays a central role in organ development and metabolic functions. Mutations on HNF4α cause maturity-onset diabetes of the young (MODY), a dominant monogenic cause of diabetes. In order to understand the molecular mechanism of promoter recognition and the molecular basis of disease-causing mutations, the recombinant HNF4α DNA-binding domain was prepared and used in a study of its binding properties and in crystallization with a 21-mer DNA fragment that contains the promoter element of another MODY gene, HNF1α. The HNF4α protein displays a cooperative and specific DNA-binding activity towards its target gene-recognition elements. Crystals of the complex diffract to 2.0 Å using a synchrotron-radiation source under cryogenic (100 K) conditions and belong to space group C2, with unit-cell parameters a = 121.63, b = 35.43, c = 70.99 Å, β = 119.36°. A molecular-replacement solution has been obtained and structure refinement is in progress. This structure and the binding studies will provide the groundwork for detailed functional and biochemical studies of the MODY mutants

  12. Rare earth element mineralogy, geochemistry, and preliminary resource assessment of the Khanneshin carbonatite complex, Helmand Province, Afghanistan

    Science.gov (United States)

    Tucker, Robert D.; Belkin, Harvey E.; Schulz, Klaus J.; Peters, Stephen G.; Buttleman, Kim P.

    2011-01-01

    There is increased concern about the future availability of rare earth elements (REE) because of China's dominance as the supplier of more than 95 percent of world REE output, their decision to restrict exports of rare earth products, and the rapid increase in world-wide consumption of rare earth product. As a result, countries such as the United States, Japan, and member nations of the European Union face a future of tight supplies and high prices for rare earth products unless other sources of REE are found and developed (Long and others, 2010; U.S. Geological Survey, 2011, p. 128-129, 184-185). We report and describe a significant new deposit of light rare earth elements (LREE), estimated at 1 Mt, within the Khanneshin carbonatite complex of south Afghanistan. The potential resource is located in a remote and rugged part of the igneous complex in a region previously identified by Soviet geologists in the 1970s. This report reviews the geologic setting of LREE deposit, presents new geochemical data documenting the grade of LREE mineralization, briefly describes the mineralogy and mineralogical associations of the deposit, and presents a preliminary estimate of LREE resources based on our current understanding of the geology.

  13. Spectral-Element Seismic Wave Propagation Codes for both Forward Modeling in Complex Media and Adjoint Tomography

    Science.gov (United States)

    Smith, J. A.; Peter, D. B.; Tromp, J.; Komatitsch, D.; Lefebvre, M. P.

    2015-12-01

    We present both SPECFEM3D_Cartesian and SPECFEM3D_GLOBE open-source codes, representing high-performance numerical wave solvers simulating seismic wave propagation for local-, regional-, and global-scale application. These codes are suitable for both forward propagation in complex media and tomographic imaging. Both solvers compute highly accurate seismic wave fields using the continuous Galerkin spectral-element method on unstructured meshes. Lateral variations in compressional- and shear-wave speeds, density, as well as 3D attenuation Q models, topography and fluid-solid coupling are all readily included in both codes. For global simulations, effects due to rotation, ellipticity, the oceans, 3D crustal models, and self-gravitation are additionally included. Both packages provide forward and adjoint functionality suitable for adjoint tomography on high-performance computing architectures. We highlight the most recent release of the global version which includes improved performance, simultaneous MPI runs, OpenCL and CUDA support via an automatic source-to-source transformation library (BOAST), parallel I/O readers and writers for databases using ADIOS and seismograms using the recently developed Adaptable Seismic Data Format (ASDF) with built-in provenance. This makes our spectral-element solvers current state-of-the-art, open-source community codes for high-performance seismic wave propagation on arbitrarily complex 3D models. Together with these solvers, we provide full-waveform inversion tools to image the Earth's interior at unprecedented resolution.

  14. Elemental concentrations of aquatic insect larvae and attached algae on tone surfaces in an uncontaminated stream

    International Nuclear Information System (INIS)

    Momoshima, N.; Sugihara, S.; Hibino, K.; Nakamura, Y.

    2009-01-01

    Elemental concentrations of aquatic insect larvae and attached algae in an uncontaminated river were analyzed by instrumental neutron activation analysis (INAA) via the k 0 -standardization method. The aquatic insect larvae found were all intolerant species. No significant difference was observed int he elemental concentrations of aquatic insect larvae and attached algae long the river. Similar elemental concentrations were observed in the aquatic insect larvae collected at a fixed sampling point for two years. An analysis by the ratio-matching technique indicated a higher generic relationship between aquatic insect larvae and attached algae than river water. (author)

  15. The role of hydrothermal processes in concentrating high-field strength elements in the Strange Lake peralkaline complex, northeastern Canada

    Science.gov (United States)

    Salvi, Stefano; Williams-Jones, Anthony E.

    1996-06-01

    The middle-Proterozoic peralkaline pluton at Strange Lake, Quebec/Labrador, comprises hypersolvus to subsolvus phases which are unusually enriched in Zr, Y, REEs, Nb, Be, and F, as exotic alkali and alkaline-earth silicate minerals. The highest concentrations of these elements are in subsolvus granite, which underwent intense low temperature (≤200°C) hydrothermal alteration involving hematization and the replacement of alkali high-field strength element (HFSE) minerals by calcic equivalents. This alteration is interpreted to have been caused by meteoric or formational waters. High temperature (≥ 350°C) alteration, attributed to orthomagmatic fluids, is evident in other parts of the subsolvus granite by the replacement of arfvedsonite by aegirine. Comparisons of the chemical compositions of fresh and altered rocks indicate that rocks subjected to high temperature alteration were chemically unaffected, except for depletion in Zr, Y, and HREEs. These elements were appreciably enriched in rocks that underwent low temperature alteration. Other elements affected by low temperature alteration include Ca and Mg, which were added and Na, which was removed. Available data on HFSE speciation in aqueous fluids and the chemistry of the pluton, suggest that the HFSEs were transported as fluoride complexes. If this was the case, the low temperature fluid could not have been responsible for HFSE transport, because the high concentration of Ca and low solubility of fluorite would have buffered F - activity to levels too low to permit significant complexation. We propose that HFSE mineralization and accompanying alteration were the result of mixing, in the apical parts of the pluton, of a F-rich, essentially Ca-free orthomagmatic fluid containing significant concentrations of HFSEs, with an externally derived meteoric-dominated fluid, enriched in Ca as a result of interaction with calc-silicate gneisses and gabbros. According to this interpretation, the latter fluid was

  16. Comparison of different types of phacoemulsification tips. I. Quantitative analysis of elemental composition and tip surface microroughness.

    Science.gov (United States)

    Tsaousis, Konstantinos T; Werner, Liliana; Perez, Jesus Paulo; Li, He J; Reiter, Nicholas; Guan, Jia J; Mamalis, Nick

    2016-09-01

    To evaluate the elemental composition of phacoemulsification tips and their surface roughness in the microscale. John A. Moran Eye Center and Utah Nanofab, College of Engineering, University of Utah, Salt Lake City, Utah, USA. Experimental study. Seven types of phacoemulsification tips were studied. The phaco tips were examined through energy-dispersive x-ray spectroscopy (EDS) and x-ray photoelectron spectroscopy (XPS) for elemental composition. In addition, the roughness of the opening in all tips was assessed through 3-dimensional white-light interferometry. Elemental analysis showed considerable differences in the surface layers between manufacturers. Alcon tips had a thinner oxidized titanium (Ti) layer in their surface. Through XPS, vanadium was not detected in the superficial layers of any tip, but only in deeper levels. The microroughness surface analysis showed comparable results regarding their root-mean-square (RMS) metric. Maximum peak valley distance values varied and appeared to be dependent on the quality of material process rather than the material itself. Phacoemulsification tips are made of Ti alloys and showed differences between models, especially regarding their composition in the superficial layers. Their opening end roughness showed an overall appropriate RMS value of less than 1.0 μm in all cases. The existence of small defected areas highlights the importance of adequate quality control of these critical surgical instruments. None of the authors has a financial or proprietary interest in any material or method mentioned. Copyright © 2016 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

  17. Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L =1

    Science.gov (United States)

    Bubin, Sergiy; Adamowicz, Ludwik

    2008-03-01

    In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L =1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy.

  18. Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L=1.

    Science.gov (United States)

    Bubin, Sergiy; Adamowicz, Ludwik

    2008-03-21

    In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L=1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy.

  19. Elements for Critical and Complex Research of Public Opinion in Chile

    Directory of Open Access Journals (Sweden)

    Emilio Andrés Venegas Vergara

    2015-08-01

    Full Text Available In this paper we discuss and propose theoretical elements considered relevant to open and develop a theoretical-empiric line of research on the public opinion (PO in Chile today. We suggest that there are different conceptions, practices and actors involved in “making PO”, recognizing five areas in this field: media system, subaltern counter-publics, social digital networks, survey industry and elites. In each of these areas it is necessary to inquire into their specific actors, practices and senses mobilized in the process of production of PO.The paper focuses on discussing the development of the main current comprehensive modalities of the PO and presenting a conceptual proposal for each of the five areas described above, as well as a brief characterization of these areas in Chile. We consider these definitions as a basic starting point to habilitate a line of research that allows us to design a device for monitoring PO. The device will be hosted at the PO observatory and it will contribute to activate networks of knowledge and action in the public sphere by providing periodically with public information regarding issues of general interest to the actors involved in the production of PO.

  20. Identification and chromosome mapping of repetitive elements in the Astyanax scabripinnis (Teleostei: Characidae) species complex.

    Science.gov (United States)

    Barbosa, Patrícia; de Oliveira, Luiz Antonio; Pucci, Marcela Baer; Santos, Mateus Henrique; Moreira-Filho, Orlando; Vicari, Marcelo Ricardo; Nogaroto, Viviane; de Almeida, Mara Cristina; Artoni, Roberto Ferreira

    2015-02-01

    Most part of the eukaryotic genome is composed of repeated sequences or multiple copies of DNA, which were considered as "junk DNA", and may be associated to the heterochromatin. In this study, three populations of Astyanax aff. scabripinnis from Brazilian rivers of Guaratinguetá and Pindamonhangaba (São Paulo) and a population from Maringá (Paraná) were analyzed concerning the localization of the nucleolar organizer regions (Ag-NORs), the As51 satellite DNA, the 18S ribosomal DNA (rDNA), and the 5S rDNA. Repeated sequences were also isolated and identified by the Cot - 1 method, which indicated similarity (90%) with the LINE UnaL2 retrotransposon. The fluorescence in situ hybridization (FISH) showed the retrotransposon dispersed and more concentrated markers in centromeric and telomeric chromosomal regions. These sequences were co-localized and interspaced with 18S and 5S rDNA and As51, confirmed by fiber-FISH essay. The B chromosome found in these populations pointed to a conspicuous hybridization with LINE probe, which is also co-located in As51 sequences. The NORs were active at unique sites of a homologous pair in the three populations. There were no evidences that transposable elements and repetitive DNA had influence in the transcriptional regulation of ribosomal genes in our analyses.

  1. Antimony Complexes for Electrocatalysis: Activity of a Main-Group Element in Proton Reduction.

    Science.gov (United States)

    Jiang, Jianbing; Materna, Kelly L; Hedström, Svante; Yang, Ke R; Crabtree, Robert H; Batista, Victor S; Brudvig, Gary W

    2017-07-24

    Main-group complexes are shown to be viable electrocatalysts for the H 2 -evolution reaction (HER) from acid. A series of antimony porphyrins with varying axial ligands were synthesized for electrocatalysis applications. The proton-reduction catalytic properties of TPSb(OH) 2 (TP=5,10,15,20-tetra(p-tolyl)porphyrin) with two axial hydroxy ligands were studied in detail, demonstrating catalytic H 2 production. Experiments, in conjunction with quantum chemistry calculations, show that the catalytic cycle is driven via the redox activity of both the porphyrin ligand and the Sb center. This study brings insight into main group catalysis and the role of redox-active ligands during catalysis. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Formation of ammonia complexes of alkaline earth elements in aqueous solutions

    International Nuclear Information System (INIS)

    Padar, T.G.; Stupko, T.V.; Isaev, I.D.; Pashkov, G.L.; Mironov, V.E.

    1990-01-01

    Coefficients of ammonia distribution between aqueous solutions of calcium, strontium, barium and ammonium perchlorate mixtures at ionic strength - 0.50; 1.0 and 1.5 at 298.2 K and ammonia concentrations 0.2-10 mol/dm 3 are measured. Formation of ammonia complexes of M(NH 3 ) n 2+ composition is shown. Logarithms of stepped stability constants for solutions with zero ionic strength for Ca 2+ are: -0.13; -0.25; -0.52 and -0.77, where n=1-4; for Sr 2+ : -0.04; -0.42 and -0.70, where n=1-3 and for Ba 2+ : -0.11; -0.50 and 0.76, where n=1-3

  3. Theoretical study of the electronic structure of f-element complexes by quantum chemical methods

    International Nuclear Information System (INIS)

    Vetere, V.

    2002-09-01

    This thesis is related to comparative studies of the chemical properties of molecular complexes containing lanthanide or actinide trivalent cations, in the context of the nuclear waste disposal. More precisely, our aim was a quantum chemical analysis of the metal-ligand bonding in such species. Various theoretical approaches were compared, for the inclusion of correlation (density functional theory, multiconfigurational methods) and of relativistic effects (relativistic scalar and 2-component Hamiltonians, relativistic pseudopotentials). The performance of these methods were checked by comparing computed structural properties to published experimental data, on small model systems: lanthanide and actinide tri-halides and on X 3 M-L species (X=F, Cl; M=La, Nd, U; L = NH 3 , acetonitrile, CO). We have thus shown the good performance of density functionals combined with a quasi-relativistic method, as well as of gradient-corrected functionals associated with relativistic pseudopotentials. In contrast, functionals including some part of exact exchange are less reliable to reproduce experimental trends, and we have given a possible explanation for this result . Then, a detailed analysis of the bonding has allowed us to interpret the discrepancies observed in the structural properties of uranium and lanthanides complexes, based on a covalent contribution to the bonding, in the case of uranium(III), which does not exist in the lanthanide(III) homologues. Finally, we have examined more sizeable systems, closer to experimental species, to analyse the influence of the coordination number, of the counter-ions and of the oxidation state of uranium, on the metal-ligand bonding. (author)

  4. Modeling and simulation for fewer-axis grinding of complex surface

    Science.gov (United States)

    Li, Zhengjian; Peng, Xiaoqiang; Song, Ci

    2017-10-01

    As the basis of fewer-axis grinding of complex surface, the grinding mathematical model is of great importance. A mathematical model of the grinding wheel was established, and then coordinate and normal vector of the wheel profile could be calculated. Through normal vector matching at the cutter contact point and the coordinate system transformation, the grinding mathematical model was established to work out the coordinate of the cutter location point. Based on the model, interference analysis was simulated to find out the right position and posture of workpiece for grinding. Then positioning errors of the workpiece including the translation positioning error and the rotation positioning error were analyzed respectively, and the main locating datum was obtained. According to the analysis results, the grinding tool path was planned and generated to grind the complex surface, and good form accuracy was obtained. The grinding mathematical model is simple, feasible and can be widely applied.

  5. Diethylenetriamine/diamines/copper (II complexes [Cu(dien(NN]Br2: Synthesis, solvatochromism, thermal, electrochemistry, single crystal, Hirshfeld surface analysis and antibacterial activity

    Directory of Open Access Journals (Sweden)

    Fatima Abu Saleemh

    2017-09-01

    Full Text Available Two dicationic water soluble mixed triamine/diamine copper (II complexes, of general formula [Cu(dienNN]Br2 (1–2 [dien = diethelenetriamine and NN is en = ethylenediamine or Me4en = N,N′,N,N′-tetramethylethylenediamine] were prepared under ultrasonic mode with a relatively high yield. These complexes were characterized by elemental microanalysis, UV visible IR spectroscopy, and thermal and electrochemical techniques. In addition, complex 2 structure was solved by X-ray single crystal and Hirshfeld surface analysis. The complex exhibits a distorted square pyramidal coordination environment around Cu(II centre. The solvatochromism of the desired complexes was investigated in water and other suitable organic solvents. The results show that the Guttmann’s DN parameter values of the solvents have mainly contributed to the shift of the d–d absorption band towards the linear increase in the wavelength of the absorption maxima of the complexes. The complex 1 showed higher antibacterial activity against the studied microorganisms compared to complex 2. Both complexes revealed promising antibacterial activities.

  6. Planification de trajectoires pour placement automatise de fibres sur surfaces de geometries complexes

    Science.gov (United States)

    Hely, Clement

    During the past 50 years, the use of composite materials drastically increase, mainly thanks to the interest of aeronautical industries for these strong and lightweight materials. To improve the productivity of composite materials manufacturing some of the largest aeronautics companies began to develop automated processes such as Automated Fibre Placement (AFP). The AFP workcells currently used by the industry were mainly developed for production of large, nearly flat, plates with low curvatures such as aircraft fuselages. However, the fields of aeronautics and sport goods production begin nowadays to show an interest for manufacturing of smaller and more complex parts. The aim of the project in which this research takes place is to design a new AFP workcell and to develop new techniques allowing production of parts with small size and complex geometry. The work presented in this thesis focuses on the path planning on multi-axial revolution surfaces, e.g. Y-shaped tubes of constant circular cross section. Several path planning algorithms will be presented aiming at the exhaustive coverage of a mandrel with pre-impregnated (prepreg) composite tape. The methodology used in two of these algorithms is to individually cover each branch of the Y-shaped part with paths deriving from a helix. In the first one, the helix will be cut at the boundary between a branch and the junction region (algorithm HD) while in the second (algorithm HA) the pseudo-helix path can be adjusted to follow this boundary. These two methods were shown to have some drawbacks compromising their practical use and possibly leading to parts with diminished mechanical properties. To avoid these drawbacks, two others algorithms were developed with a new methodology. With them, the aim is to cover two branches of the Y-shape with a continuous course (i.e. without cut). The first one uses a well known strategy which defines plies with a constant fibre orientation. Parallel paths are then computed to

  7. Effect of glutamic acid on copper sorption onto kaolinite. Batch experiments and surface complexation modeling

    Energy Technology Data Exchange (ETDEWEB)

    Karimzadeh, Lotfallah; Barthen, Robert; Gruendig, Marion; Franke, Karsten; Lippmann-Pipke, Johanna [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Reactive Transport; Stockmann, Madlen [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Surface Processes

    2017-06-01

    In this work, we study the mobility behavior of Cu(II) under conditions related to an alternative, neutrophile biohydrometallurgical Cu(II) leaching approach. Sorption of copper onto kaolinite influenced by glutamic acid (Glu) was investigated in the presence of 0.01 M NaClO{sub 4} by means of binary and ternary batch adsorption measurements over a pH range of 4 to 9 and surface complexation modeling.

  8. Effect of glutamic acid on copper sorption onto kaolinite. Batch experiments and surface complexation modeling

    International Nuclear Information System (INIS)

    Karimzadeh, Lotfallah; Barthen, Robert; Gruendig, Marion; Franke, Karsten; Lippmann-Pipke, Johanna; Stockmann, Madlen

    2017-01-01

    In this work, we study the mobility behavior of Cu(II) under conditions related to an alternative, neutrophile biohydrometallurgical Cu(II) leaching approach. Sorption of copper onto kaolinite influenced by glutamic acid (Glu) was investigated in the presence of 0.01 M NaClO_4 by means of binary and ternary batch adsorption measurements over a pH range of 4 to 9 and surface complexation modeling.

  9. Surface complexation modeling of uranyl adsorption on corrensite from the Waste Isolation Pilot Plant Site

    Energy Technology Data Exchange (ETDEWEB)

    Park, Sang-Won; Leckie, J.O. [Stanford Univ., CA (United States); Siegel, M.D. [Sandia National Labs., Albuquerque, NM (United States)

    1995-09-01

    Corrensite is the dominant clay mineral in the Culebra Dolomite at the Waste Isolation Pilot Plant. The surface characteristics of corrensite, a mixed chlorite/smectite clay mineral, have been studied. Zeta potential measurements and titration experiments suggest that the corrensite surface contains a mixture of permanent charge sites on the basal plane and SiOH and AlOH sites with a net pH-dependent charge at the edge of the clay platelets. Triple-layer model parameters were determined by the double extrapolation technique for use in chemical speciation calculations of adsorption reactions using the computer program HYDRAQL. Batch adsorption studies showed that corrensite is an effective adsorbent for uranyl. The pH-dependent adsorption behavior indicates that adsorption occurs at the edge sites. Adsorption studies were also conducted in the presence of competing cations and complexing ligands. The cations did not affect uranyl adsorption in the range studied. This observation lends support to the hypothesis that uranyl adsorption occurs at the edge sites. Uranyl adsorption was significantly hindered by carbonate. It is proposed that the formation of carbonate uranyl complexes inhibits uranyl adsorption and that only the carbonate-free species adsorb to the corrensite surface. The presence of the organic complexing agents EDTA and oxine also inhibits uranyl sorption.

  10. Surface complexation modeling of uranyl adsorption on corrensite from the Waste Isolation Pilot Plant Site

    International Nuclear Information System (INIS)

    Park, Sang-Won; Leckie, J.O.; Siegel, M.D.

    1995-09-01

    Corrensite is the dominant clay mineral in the Culebra Dolomite at the Waste Isolation Pilot Plant. The surface characteristics of corrensite, a mixed chlorite/smectite clay mineral, have been studied. Zeta potential measurements and titration experiments suggest that the corrensite surface contains a mixture of permanent charge sites on the basal plane and SiOH and AlOH sites with a net pH-dependent charge at the edge of the clay platelets. Triple-layer model parameters were determined by the double extrapolation technique for use in chemical speciation calculations of adsorption reactions using the computer program HYDRAQL. Batch adsorption studies showed that corrensite is an effective adsorbent for uranyl. The pH-dependent adsorption behavior indicates that adsorption occurs at the edge sites. Adsorption studies were also conducted in the presence of competing cations and complexing ligands. The cations did not affect uranyl adsorption in the range studied. This observation lends support to the hypothesis that uranyl adsorption occurs at the edge sites. Uranyl adsorption was significantly hindered by carbonate. It is proposed that the formation of carbonate uranyl complexes inhibits uranyl adsorption and that only the carbonate-free species adsorb to the corrensite surface. The presence of the organic complexing agents EDTA and oxine also inhibits uranyl sorption

  11. Enhancing the magnetic anisotropy of maghemite nanoparticles via the surface coordination of molecular complexes

    Science.gov (United States)

    Prado, Yoann; Daffé, Niéli; Michel, Aude; Georgelin, Thomas; Yaacoub, Nader; Grenèche, Jean-Marc; Choueikani, Fadi; Otero, Edwige; Ohresser, Philippe; Arrio, Marie-Anne; Cartier-dit-Moulin, Christophe; Sainctavit, Philippe; Fleury, Benoit; Dupuis, Vincent; Lisnard, Laurent; Fresnais, Jérôme

    2015-01-01

    Superparamagnetic nanoparticles are promising objects for data storage or medical applications. In the smallest—and more attractive—systems, the properties are governed by the magnetic anisotropy. Here we report a molecule-based synthetic strategy to enhance this anisotropy in sub-10-nm nanoparticles. It consists of the fabrication of composite materials where anisotropic molecular complexes are coordinated to the surface of the nanoparticles. Reacting 5 nm γ-Fe2O3 nanoparticles with the [CoII(TPMA)Cl2] complex (TPMA: tris(2-pyridylmethyl)amine) leads to the desired composite materials and the characterization of the functionalized nanoparticles evidences the successful coordination—without nanoparticle aggregation and without complex dissociation—of the molecular complexes to the nanoparticles surface. Magnetic measurements indicate the significant enhancement of the anisotropy in the final objects. Indeed, the functionalized nanoparticles show a threefold increase of the blocking temperature and a coercive field increased by one order of magnitude. PMID:26634987

  12. Complexity, rhizome and magma, three key elements in pattern building in environmental research

    International Nuclear Information System (INIS)

    Noguera de Echeverri, Ana Patricia

    2002-01-01

    The following reading synthesizes the rur-urban-agrary environmental research pattern that appear from the research Caldas Agrary Environmental Profile (IDEA, National University, Manizales - Colciencias, 1998 - 2000). This pattern is constructed from three ideas of the contemporary philosophy: complexity, rhizome and magma that comes from another disciplines: the mathematics, botanic, and geology. The genetics-historical method that follows this article, starts with a critical analysis to the relation forms between society and nature that belongs to the modernity, to do then, a presentation of the influence of the ecology in the construction of new relations between society and nature, culture and nature, and the influence of the theory of systems in a systemic view of society, culture, and nature. Finish with a presentation of the pattern ecosystem-culture made for Augusto Angel Maya and the critical-development that becomes form this pattern, that we had named rur-urban-agrary rhizoma. For example we show how this research pattern let us to amplify the methodology of river basins that we use inside the Agrary Environmental Profile

  13. Theoretical study of trivalent element complexes for the nuclear waste reprocessing

    International Nuclear Information System (INIS)

    Petit, L.

    2007-10-01

    Current energetic and environmental concerns have made the nuclear waste reprocessing to be a major issue in numerous countries. One avenue to treat nuclear spent fuel requires separating selectively trivalent minor actinides An (Am 3+ , Cm 3+ ) from lanthanides Ln. In this regard, nitrogen extractants are under study. Their selectivity toward actinides is still unclear, but could be the result of enhanced covalency effects with trivalent minor actinides with respect to lanthanides (III). In this thesis, we have performed DFT calculations (Density Functional Theory) to study covalency effects within the actinide-ligand bond, following three main axes of research: advanced study of the nature of the chemical bonding, spectroscopic characterization of covalency, and preliminary tests of ab initio molecular dynamics for future calculations in solvent. Methods that are not regularly applied to trivalent actinides complexes have been used: topological methods, TDDFT, LDDFT, ab initio molecular dynamics. We have managed to show that the selectivity of the BTP ligand - the most effective An/Ln extractant to date - comes at least for a part from stronger covalency effects within the An-BTP bond with respect to the Ln-BTP bond, which has never been proved before. (author)

  14. X-ray fluorescence microscopy artefacts in elemental maps of topologically complex samples: Analytical observations, simulation and a map correction method

    Science.gov (United States)

    Billè, Fulvio; Kourousias, George; Luchinat, Enrico; Kiskinova, Maya; Gianoncelli, Alessandra

    2016-08-01

    XRF spectroscopy is among the most widely used non-destructive techniques for elemental analysis. Despite the known angular dependence of X-ray fluorescence (XRF), topological artefacts remain an unresolved issue when using X-ray micro- or nano-probes. In this work we investigate the origin of the artefacts in XRF imaging of topologically complex samples, which are unresolved problems in studies of organic matter due to the limited travel distances of low energy XRF emission from the light elements. In particular we mapped Human Embryonic Kidney (HEK293T) cells. The exemplary results with biological samples, obtained with a soft X-ray scanning microscope installed at a synchrotron facility were used for testing a mathematical model based on detector response simulations, and for proposing an artefact correction method based on directional derivatives. Despite the peculiar and specific application, the methodology can be easily extended to hard X-rays and to set-ups with multi-array detector systems when the dimensions of surface reliefs are in the order of the probing beam size.

  15. Surface Complexation Modeling of Fluoride Adsorption by Soil and the Role of Dissolved Aluminum on Adsorption

    Science.gov (United States)

    Padhi, S.; Tokunaga, T.

    2017-12-01

    Adsorption of fluoride (F) on soil can control the mobility of F and subsequent contamination of groundwater. Hence, accurate evaluation of adsorption equilibrium is a prerequisite for understanding transport and fate of F in the subsurface. While there have been studies for the adsorption behavior of F with respect to single mineral constituents based on surface complexation models (SCM), F adsorption to natural soil in the presence of complexing agents needs much investigation. We evaluated the adsorption processes of F on a natural granitic soil from Tsukuba, Japan, as a function of initial F concentration, ionic strength, and initial pH. A SCM was developed to model F adsorption behavior. Four possible surface complexation reactions were postulated with and without including dissolved aluminum (Al) and Al-F complex sorption. Decrease in F adsorption with the increase in initial pH was observed in between the initial pH range of 4 to 9, and a decrease in the rate of the reduction of adsorbed F with respect to the increase in the initial pH was observed in the initial pH range of 5 to 7. Ionic strength variation in the range of 0 to 100mM had insignificant effect on F removal. Changes in solution pH were observed by comparing the solution before and after F adsorption experiments. At acidic pH, the solution pH increased, whereas at alkaline pH, the solution pH decreased after equilibrium. The SCM including dissolved Al and the adsorption of Al-F complex can simulate the experimental results quite successfully. Also, including dissolved Al and the adsorption of Al-F complex to the model explained the change in solution pH after F adsorption.

  16. The magnetic field and the evolution of element spots on the surface of the HgMn eclipsing binary ARAur

    Science.gov (United States)

    Hubrig, S.; Savanov, I.; Ilyin, I.; González, J. F.; Korhonen, H.; Lehmann, H.; Schöller, M.; Granzer, T.; Weber, M.; Strassmeier, K. G.; Hartmann, M.; Tkachenko, A.

    2010-10-01

    The system ARAur is a young late B-type double-lined eclipsing binary with a primary star of HgMn peculiarity. We applied the Doppler imaging method to reconstruct the distribution of Fe and Y over the surface of the primary using spectroscopic time series obtained in 2005 and from 2008 October to 2009 February. The results show a remarkable evolution of the element distribution and overabundances. Measurements of the magnetic field with the moment technique using several elements reveal the presence of a longitudinal magnetic field of the order of a few hundred gauss in both stellar components and a quadratic field of the order of 8kG on the surface of the primary star. Based on observations obtained at the 2.56-m Nordic Optical Telescope on La Palma, the Karl-Schwarzschild-Observatorium in Tautenburg and the STELLA robotic telescope on Tenerife. E-mail: shubrig@aip.de

  17. Finite element modelling of shot peening process: Prediction of the compressive residual stresses, the plastic deformations and the surface integrity

    International Nuclear Information System (INIS)

    Frija, M.; Hassine, T.; Fathallah, R.; Bouraoui, C.; Dogui, A.

    2006-01-01

    This paper presents a numerical simulation of the shot peening process using finite element method. The majority of the controlling parameters of the process have been taken into account. The shot peening loading has been characterised by using energy equivalence between the dynamic impact and a static indentation of a peening shot in the treated surface. The behaviour of the subjected material is supposed to be elastic plastic with damage. An integrated law of the damage proposed by Lemaitre and Chaboche has been used. The proposed model leads to obtain the residual stress, the plastic deformation profiles and the surface damage. An application on a shot peened Ni-based super alloy Waspaloy has been carried out. The comparison of the residual stresses, obtained by X-ray diffraction method and by finite element calculation, shows a good correlation. The in-depth profile of the plastic deformations and the superficial damage values are in good agreement with the experimental observations

  18. Restoration of an object from its complex cross sections and surface smoothing of the object

    International Nuclear Information System (INIS)

    Agui, Takeshi; Arai, Kiyoshi; Nakajima, Masayuki

    1990-01-01

    In clinical medicine, restoring the surface of a three-dimensional object from its set of parallel cross sections obtained by CT or MRI is useful in diagnoses. A method of connecting a pair of contours on neighboring cross sections to each other by triangular patches is generally used for this restoration. This method, however, has the complexity of triangulation algorithm, and requires the numerous quantity of calculations when surface smoothing is executed. In our new method, the positions of sampling points are expressed in cylindrical coordinates. Sampling points including auxiliary points are extracted and connected using simple algorithm. Surface smoothing is executed by moving sampling points. This method extends the application scope of restoring objects by triangulation. (author)

  19. Effects of gamma irradiation on the DNA-protein complex between the estrogen response element and the estrogen receptor

    Energy Technology Data Exchange (ETDEWEB)

    Stisova, Viktorie [Department of Radiation Dosimetry, Nuclear Physics Institute AS CR, Na Truhlarce 39/64, 18086 Praha 8 (Czech Republic); Goffinont, Stephane; Spotheim-Maurizot, Melanie [Centre de Biophysique Moleculaire CNRS, rue Charles Sadron, 45071 Orleans Cedex 2 (France); Davidkova, Marie, E-mail: davidkova@ujf.cas.c [Department of Radiation Dosimetry, Nuclear Physics Institute AS CR, Na Truhlarce 39/64, 18086 Praha 8 (Czech Republic)

    2010-08-15

    Signaling by estrogens, risk factors in breast cancer, is mediated through their binding to the estrogen receptor protein (ER), followed by the formation of a complex between ER and a DNA sequence, called estrogen response element (ERE). Anti-estrogens act as competitive inhibitors by blocking the signal transduction. We have studied in vitro the radiosensitivity of the complex between ERalpha, a subtype of this receptor, and a DNA fragment bearing ERE, as well as the influence of an estrogen (estradiol) or an anti-estrogen (tamoxifen) on this radiosensitivity. We observe that the complex is destabilized upon irradiation with gamma rays in aerated aqueous solution. The analysis of the decrease of binding abilities of the two partners shows that destabilization is mainly due to the damage to the protein. The destabilization is reduced when irradiating in presence of tamoxifen and is increased in presence of estradiol. These effects are due to opposite influences of the ligands on the loss of binding ability of ER. The mechanism that can account for our results is: binding of estradiol or tamoxifen induces distinct structural changes of the ER ligand-binding domain that can trigger (by allostery) distinct structural changes of the ER DNA-binding domains and thus, can differently affect ER-ERE interaction.

  20. Uranium and coexisting element behaviour in surface waters and associated sediments with varied sampling techniques used for uranium exploration

    International Nuclear Information System (INIS)

    Wenrich-Verbeek, K.J.

    1977-01-01

    Optimum sampling methods in surface water and associated sediments for use in uranium exploration are being studied at thirty sites in Colorado, New Mexico, Arizona and Utah. For water samples, filtering is recommended to increase sample homogeneity and reproducibility because for most elements studied water samples which were allowed to remain unfiltered until time of analysis contained higher concentrations than field-filtered samples of the same waters. Acidification of unfiltered samples resulted in still higher concentrations. This is predominantly because of leaching of the elements from the suspended fraction. U in water correslates directly with Ca, Mg, Na, K, Ba, B, Li and As. In stream sediments, U and other trace elements are concentrated in the finer size fractions. Accordingly, in prospecting, grain size fractions less than 90 μm (170 mesh) should be analyzed for U. A greater number of elements (21) show a significant positive correlation with U in stream sediments than in water. Results have revealed that anomalous concentrations of U found in water may not be detected in associated sediments and vice versa. Hence, sampling of both surface water and coexisting sediment is strongly recommended

  1. Functionalized granular activated carbon and surface complexation with chromates and bi-chromates in wastewater

    Energy Technology Data Exchange (ETDEWEB)

    Singha, Somdutta; Sarkar, Ujjaini, E-mail: usarkar@chemical.jdvu.ac.in; Luharuka, Pallavi

    2013-03-01

    Cr(VI) is present in the aqueous medium as chromate (CrO{sub 4}{sup 2−}) and bi-chromate (HCrO{sub 4}{sup −}). Functionalized granular activated carbons (FACs) are used as adsorbents in the treatment of wastewaters containing hexavalent chromium. The FACs are prepared by chemical modifications of granular activated carbons (GACs) using functionalizing agents like HNO{sub 3}, HCl and HF. The Brunauer, Emmett and Teller surface areas of FAC-HCl (693.5 m{sup 2}/g), FAC-HNO{sub 3} (648.8 m{sup 2}/g) and FAC-HF (726.2 m{sup 2}/g) are comparable to the GAC (777.7 m{sup 2}/g). But, the adsorption capacity of each of the FAC-HNO{sub 3}, FAC-HCl and FAC-HF is found to be higher than the GAC. The functional groups play an important role in the adsorption process and pH has practically no role in this specific case. The FACs have hydrophilic protonated external surfaces in particular, along with the functional surface sites capable to make complexes with the CrO{sub 4}{sup 2−} and HCrO{sub 4}{sup −} present. Surface complex formation is maximized in the order FAC-HNO{sub 3} > FAC-HF > FAC-HCl, in proportion to the total surface acidity. This is also confirmed by the well-known pseudo second-order kinetic model. Physi-sorption equilibrium isotherms are parameterized by using standard Freundlich and Langmuir models. Langmuir fits better. The formation of surface complexes with the functional groups and hexavalent chromium is also revealed in the images of field emission scanning electron micrograph; energy dispersive X-ray spectroscopy and Fourier transform infrared spectroscopy analysis after adsorption. The intra-particle diffusion is not the only rate-controlling factor. The Boyd's film diffusion model fits very well with R{sup 2} as high as 98.1% for FAC-HNO{sub 3}. This result demonstrates that the functionalization of the GAC by acid treatments would increase the diffusion rate, predominantly with a boundary layer diffusion effect. - Highlights: ► Physico

  2. Composition and microstructure alteration of triticale grain surface after processing by enzymes of cellulase complex

    Directory of Open Access Journals (Sweden)

    Elena Kuznetsova

    2016-01-01

    Full Text Available It is found that the pericarp tissue of grain have considerable strength and stiffness, that has an adverse effect on quality of whole-grain bread. Thereby, there exists the need for preliminary chemical and biochemical processing of durable cell walls before industrial use. Increasingly used in the production of bread finds an artificial hybrid of the traditional grain crops of wheat and rye - triticale, grain which has high nutritional value. The purpose of this research was to evaluate the influence of cellulose complex (Penicillium canescens enzymes on composition and microstructure alteration of triticale grain surface, for grain used in baking. Triticale grain was processed by cellulolytic enzyme preparations with different composition (producer is Penicillium canescens. During experiment it is found that triticale grain processing by enzymes of cellulase complex leads to an increase in the content of water-soluble pentosans by 36.3 - 39.2%. The total amount of low molecular sugars increased by 3.8 - 10.5 %. Studies show that under the influence of enzymes the microstructure of the triticale grain surface is changing. Microphotographs characterizing grain surface structure alteration in dynamic (every 2 hours during 10 hours of substrate hydrolysis are shown. It is found that the depth and direction of destruction process for non-starch polysaccharides of grain integument are determined by the composition of the enzyme complex preparation and duration of exposure. It is found, that xylanase involved in the modification of hemicelluloses fiber having both longitudinal and radial orientation. Hydrolysis of non-starch polysaccharides from grain shells led to increase of antioxidant activity. Ferulic acid was identified in alcoholic extract of triticale grain after enzymatic hydrolysis under the influence of complex preparation containing cellulase, xylanase and β-glucanase. Grain processing by independent enzymes containing in complex

  3. Creation of Principally New Generation of Switching Technique Elements (Reed Switches) with Nanostructured Contact Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Karabanov S M; Zeltser I A; Maizels R M; Moos E N; Arushanov K A, E-mail: zeltseria@rmcip.ru [Russia, Ryazan, 390027, Novaya Str., 51B, Ryazan Metal Ceramics Instrumentation Plant JSC (Russian Federation)

    2011-04-01

    The cycle of activities of the creation of principally new generation of reed switches with nanostructured contact surfaces was implemented. Experimental justification of the opportunity of reed switches creation with modified contact surface was given (instead of precious metals-based galvanic coating). Principally new technological process of modification of magnetically operated contacts contacting surfaces was developed, based on the usage of the ion-plasma methods of nanolayers and nanostructures forming having specified contact features.

  4. Early bone anchorage to micro- and nano-topographically complex implant surfaces in hyperglycemia.

    Science.gov (United States)

    Ajami, Elnaz; Bell, Spencer; Liddell, Robert S; Davies, John E

    2016-07-15

    The aim of this work was to investigate the effect of implant surface design on early bone anchorage in the presence of hyperglycemia. 108 Wistar rats were separated into euglycemic (EG) controls and STZ-treated hyperglycemic (HG) groups, and received bilateral femoral custom rectangular implants of two surface topographies: grit blasted (GB) and grit-blast with a superimposed calcium phosphate nanotopography (GB-DCD). The peri-implant bone was subjected to a tensile disruption test 5, 7, and 9days post-operatively (n=28/time point); the force was measured; and the residual peri-implant bone was observed by scanning electron microscopy (SEM). Disruption forces at 5days were not significantly different from zero for the GB implants (p=0.24) in either metabolic group; but were for GB+DCD implants in both metabolic groups (pmicro-surfaced implants showed significantly different disruption forces at all time points (e.g. >15N and implants, as all values were very low (implant bone showed compromised intra-fibrillar collagen mineralization in hyperglycemia, while inter-fibrillar and cement line mineralization remained unaffected. Enhanced bone anchorage to the implant surfaces was observed on the nanotopographically complex surface independent of metabolic group. The compromised intra-fibrillar mineralization observed provides a mechanism by which early bone mineralization is affected in hyperglycemia. It is generally accepted that the hyperglycemia associated with diabetes mellitus compromises bone quality, although the mechanism by which this occurs is unknown. Uncontrolled hyperglycemia is therefore a contra-indication for bone implant placement. It is also known that nano-topographically complex implant surfaces accelerate early peri-implant healing. In this report we show that, in our experimental model, nano-topographically complex surfaces can mitigate the compromised bone healing seen in hyperglycemia. Importantly, we also provide a mechanistic explanation for

  5. Analysis of asphalt mix surface-tread rubber interaction by using finite element method

    NARCIS (Netherlands)

    Srirangam, S.K.; Anupam, K.; Kasbergen, C.; Scarpas, Athanasios

    2017-01-01

    The surface texture of the pavement plays a very important role in driving the frictional properties at the tire rubber-pavement interface. Particularly, the hysteretic friction due to viscoelastic deformations of rubber depends mainly on the pavement surface texture. In the present paper, the

  6. Microscopic examination and elemental analysis of surface defects in LEP superconducting cavities

    International Nuclear Information System (INIS)

    Benvenuti, C.; Cosso, R.; Hauer, M.; Hellgren, N.; Lacarrere, D.

    1996-01-01

    A diagnostic tool, based on a computer controlled surface analysis instrument, incorporating secondary electron imaging, static auger electron spectroscopy and scanning auger mapping has been designed and built at CERN to characterize the inner surface of LEP superconducting cavities with provide unsatisfactory radio-frequency performance. The experimental results obtained to date are reported and discussed. (author)

  7. Are turtleback fault surfaces common structural elements of highly extended terranes?

    Science.gov (United States)

    Çemen, Ibrahim; Tekeli, Okan; Seyitoğlu, Gűrol; Isik, Veysel

    2005-12-01

    The Death Valley region of the U.S.A. contains three topographic surfaces resembling the carapace of a turtle. These three surfaces are well exposed along the Black Mountain front and are named the Badwater, Copper Canyon, and Mormon Point Turtlebacks. It is widely accepted that the turtlebacks are also detachment surfaces that separate brittlely deformed Cenozoic volcanic and sedimentary rocks of the hanging wall from the strongly mylonitic, ductilely deformed pre-Cenozoic rocks of the footwall. We have found a turtleback-like detachment surface along the southern margin of the Alasehir (Gediz) Graben in western Anatolia, Turkey. This surface qualifies as a turtleback fault surface because it (a) is overall convex-upward and (b) separates brittlely deformed hanging wall Cenozoic sedimentary rocks from the ductilely to brittlely deformed, strongly mylonitic pre-Cenozoic footwall rocks. The surface, named here Horzum Turtleback, contains striations that overprint mylonitic stretching lineations indicating top to the NE sense of shear. This suggests that the northeasterly directed Cenozoic extension in the region resulted in a ductile deformation at depth and as the crust isostatically adjusted to the removal of the rocks in the hanging wall of the detachment fault, the ductilely deformed mylonitic rocks of the footwall were brought to shallower depths where they were brittlely deformed. The turtleback surfaces have been considered unique to the Death Valley region, although detachment surfaces, rollover folds, and other extensional structures have been well observed in other extended terranes of the world. The presence of a turtleback fault surface in western Anatolia, Turkey, suggests that the turtleback faults may be common structural features of highly extended terranes.

  8. Surface complexation modeling of uranium (Vi) retained onto zirconium diphosphate in presence of organic acids

    International Nuclear Information System (INIS)

    Almazan T, M. G.; Garcia G, N.; Ordonez R, E.

    2010-10-01

    In the field of nuclear waste disposal, predictions regarding radionuclide migration through the geosphere, have to take account the effects of natural organic matter. This work presents an investigation of interaction mechanisms between U (Vi) and zirconium diphosphate (ZrP 2 O 7 ) in presence of organic acids (citric acid and oxalic acid). The retention reactions were previously examined using a batch equilibrium method. Previous results showed that U (Vi) retention was more efficient when citric acid or oxalic acid was present in solid surface at lower ph values. In order to determine the retention equilibria for both systems studied, a phosphorescence spectroscopy study was carried out. The experimental data were then fitted using the Constant Capacitance Model included in the FITEQL4.0 code. Previous results concerning surface characterization of ZrP 2 O 7 (surface sites density and surface acidity constants) were used to constraint the modeling. The best fit for U (Vi)/citric acid/ZrP 2 O 7 and U (Vi)/oxalic acid/ZrP 2 O 7 systems considered the formation of a ternary surface complex. (Author)

  9. Application of surface activation of machine elements in a cyclotron aiming at tribological diagnostics

    International Nuclear Information System (INIS)

    Kosinova, M.

    1989-01-01

    The results of estimation of wear of machine elements using their activation with charged particles accelerated in the cyclotron are presented. The results of bench tests are given. It is shown that wear of sleeves, hominged with plateau formation, is twice less than that of sleeves hominged in a standard way. 7 refs.; 3 figs

  10. Spectroscopic evidence for ternary surface complexes in the lead(II)-malonic acid-hematite system

    Science.gov (United States)

    Lenhart, J.J.; Bargar, J.R.; Davis, J.A.

    2001-01-01

    Using extended X-ray absorption fine structure (EXAFS) and attenuated total reflectance Fourier-transform infrared (ATR-FTIR) measurements, we examined the sorption of Pb(II) to hematite in the presence of malonic acid. Pb LIII-edge EXAFS measurements performed in the presence of malonate indicate the presence of both Fe and C neighbors, suggesting that a major fraction of surface-bound malonate is bonded to adsorbed Pb(II). In the absence of Pb(II), ATR-FTIR measurements of sorbed malonate suggest the formation of more than one malonate surface complex. The dissimilarity of the IR spectrum of malonate sorbed on hematite to those for aqueous malonate suggest at least one of the sorbed malonate species is directly coordinated to surface Fe atoms in an inner-sphere mode. In the presence of Pb, little change is seen in the IR spectrum for sorbed malonate, indicating that geometry of malonate as it coordinates to sorbed Pb(II) adions is similar to the geometry of malonate as it coordinates to Fe in the hematite surface. Fits of the raw EXAFS spectra collected from pH 4 to pH 8 result in average Pb-C distances of 2.98 to 3.14 A??, suggesting the presence of both four- and six-membered Pb-malonate rings. The IR results are consistent with this interpretation. Thus, our results suggest that malonate binds to sorbed Pb(II) adions, forming ternary metal-bridging surface complexes. ?? 2001 Academic Press.

  11. Nucleoporins as components of the nuclear pore complex core structure and Tpr as the architectural element of the nuclear basket.

    Science.gov (United States)

    Krull, Sandra; Thyberg, Johan; Björkroth, Birgitta; Rackwitz, Hans-Richard; Cordes, Volker C

    2004-09-01

    The vertebrate nuclear pore complex (NPC) is a macromolecular assembly of protein subcomplexes forming a structure of eightfold radial symmetry. The NPC core consists of globular subunits sandwiched between two coaxial ring-like structures of which the ring facing the nuclear interior is capped by a fibrous structure called the nuclear basket. By postembedding immunoelectron microscopy, we have mapped the positions of several human NPC proteins relative to the NPC core and its associated basket, including Nup93, Nup96, Nup98, Nup107, Nup153, Nup205, and the coiled coil-dominated 267-kDa protein Tpr. To further assess their contributions to NPC and basket architecture, the genes encoding Nup93, Nup96, Nup107, and Nup205 were posttranscriptionally silenced by RNA interference (RNAi) in HeLa cells, complementing recent RNAi experiments on Nup153 and Tpr. We show that Nup96 and Nup107 are core elements of the NPC proper that are essential for NPC assembly and docking of Nup153 and Tpr to the NPC. Nup93 and Nup205 are other NPC core elements that are important for long-term maintenance of NPCs but initially dispensable for the anchoring of Nup153 and Tpr. Immunogold-labeling for Nup98 also results in preferential labeling of NPC core regions, whereas Nup153 is shown to bind via its amino-terminal domain to the nuclear coaxial ring linking the NPC core structures and Tpr. The position of Tpr in turn is shown to coincide with that of the nuclear basket, with different Tpr protein domains corresponding to distinct basket segments. We propose a model in which Tpr constitutes the central architectural element that forms the scaffold of the nuclear basket.

  12. Modeling the high-frequency complex modulus of silicone rubber using standing Lamb waves and an inverse finite element method.

    Science.gov (United States)

    Jonsson, Ulf; Lindahl, Olof; Andersson, Britt

    2014-12-01

    To gain an understanding of the high-frequency elastic properties of silicone rubber, a finite element model of a cylindrical piezoelectric element, in contact with a silicone rubber disk, was constructed. The frequency-dependent elastic modulus of the silicone rubber was modeled by a fourparameter fractional derivative viscoelastic model in the 100 to 250 kHz frequency range. The calculations were carried out in the range of the first radial resonance frequency of the sensor. At the resonance, the hyperelastic effect of the silicone rubber was modeled by a hyperelastic compensating function. The calculated response was matched to the measured response by using the transitional peaks in the impedance spectrum that originates from the switching of standing Lamb wave modes in the silicone rubber. To validate the results, the impedance responses of three 5-mm-thick silicone rubber disks, with different radial lengths, were measured. The calculated and measured transitional frequencies have been compared in detail. The comparison showed very good agreement, with average relative differences of 0.7%, 0.6%, and 0.7% for the silicone rubber samples with radial lengths of 38.0, 21.4, and 11.0 mm, respectively. The average complex elastic moduli of the samples were (0.97 + 0.009i) GPa at 100 kHz and (0.97 + 0.005i) GPa at 250 kHz.

  13. Surface complexation modeling of the effects of phosphate on uranium(VI) adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Romero-Gonzalez, M.R.; Cheng, T.; Barnett, M.O. [Auburn Univ., AL (United States). Dept. of Civil Engeneering; Roden, E.E. [Wisconsin Univ., Madison, WI (United States). Dept. of Geology and Geophysics

    2007-07-01

    Previous published data for the adsorption of U(VI) and/or phosphate onto amorphous Fe(III) oxides (hydrous ferric oxide, HFO) and crystalline Fe(III) oxides (goethite) was examined. These data were then used to test the ability of a commonly-used surface complexation model (SCM) to describe the adsorption of U(VI) and phosphate onto pure amorphous and crystalline Fe(III) oxides and synthetic goethite-coated sand, a surrogate for a natural Fe(III)-coated material, using the component additivity (CA) approach. Our modeling results show that this model was able to describe U(VI) adsorption onto both amorphous and crystalline Fe(III) oxides and also goethite-coated sand quite well in the absence of phosphate. However, because phosphate adsorption exhibits a stronger dependence on Fe(III) oxide type than U(VI) adsorption, we could not use this model to consistently describe phosphate adsorption onto both amorphous and crystalline Fe(III) oxides and goethite-coated sand. However, the effects of phosphate on U(VI) adsorption could be incorporated into the model to describe U(VI) adsorption to both amorphous and crystalline Fe(III) oxides and goethite-coated sand, at least for an initial approximation. These results illustrate both the potential and limitations of using surface complexation models developed from pure systems to describe metal/radionuclide adsorption under more complex conditions. (orig.)

  14. Surface complexation modeling of the effects of phosphate on uranium(VI) adsorption

    International Nuclear Information System (INIS)

    Romero-Gonzalez, M.R.; Cheng, T.; Barnett, M.O.; Roden, E.E.

    2007-01-01

    Previous published data for the adsorption of U(VI) and/or phosphate onto amorphous Fe(III) oxides (hydrous ferric oxide, HFO) and crystalline Fe(III) oxides (goethite) was examined. These data were then used to test the ability of a commonly-used surface complexation model (SCM) to describe the adsorption of U(VI) and phosphate onto pure amorphous and crystalline Fe(III) oxides and synthetic goethite-coated sand, a surrogate for a natural Fe(III)-coated material, using the component additivity (CA) approach. Our modeling results show that this model was able to describe U(VI) adsorption onto both amorphous and crystalline Fe(III) oxides and also goethite-coated sand quite well in the absence of phosphate. However, because phosphate adsorption exhibits a stronger dependence on Fe(III) oxide type than U(VI) adsorption, we could not use this model to consistently describe phosphate adsorption onto both amorphous and crystalline Fe(III) oxides and goethite-coated sand. However, the effects of phosphate on U(VI) adsorption could be incorporated into the model to describe U(VI) adsorption to both amorphous and crystalline Fe(III) oxides and goethite-coated sand, at least for an initial approximation. These results illustrate both the potential and limitations of using surface complexation models developed from pure systems to describe metal/radionuclide adsorption under more complex conditions. (orig.)

  15. An Evaluation of Fractal Surface Measurement Methods for Characterizing Landscape Complexity from Remote-Sensing Imagery

    Science.gov (United States)

    Lam, Nina Siu-Ngan; Qiu, Hong-Lie; Quattrochi, Dale A.; Emerson, Charles W.; Arnold, James E. (Technical Monitor)

    2001-01-01

    The rapid increase in digital data volumes from new and existing sensors necessitates the need for efficient analytical tools for extracting information. We developed an integrated software package called ICAMS (Image Characterization and Modeling System) to provide specialized spatial analytical functions for interpreting remote sensing data. This paper evaluates the three fractal dimension measurement methods: isarithm, variogram, and triangular prism, along with the spatial autocorrelation measurement methods Moran's I and Geary's C, that have been implemented in ICAMS. A modified triangular prism method was proposed and implemented. Results from analyzing 25 simulated surfaces having known fractal dimensions show that both the isarithm and triangular prism methods can accurately measure a range of fractal surfaces. The triangular prism method is most accurate at estimating the fractal dimension of higher spatial complexity, but it is sensitive to contrast stretching. The variogram method is a comparatively poor estimator for all of the surfaces, particularly those with higher fractal dimensions. Similar to the fractal techniques, the spatial autocorrelation techniques are found to be useful to measure complex images but not images with low dimensionality. These fractal measurement methods can be applied directly to unclassified images and could serve as a tool for change detection and data mining.

  16. Complexation of lysozyme with adsorbed PtBS-b-SCPI block polyelectrolyte micelles on silver surface.

    Science.gov (United States)

    Papagiannopoulos, Aristeidis; Christoulaki, Anastasia; Spiliopoulos, Nikolaos; Vradis, Alexandros; Toprakcioglu, Chris; Pispas, Stergios

    2015-01-20

    We present a study of the interaction of the positively charged model protein lysozyme with the negatively charged amphiphilic diblock polyelectrolyte micelles of poly(tert-butylstyrene-b-sodium (sulfamate/carboxylate)isoprene) (PtBS-b-SCPI) on the silver/water interface. The adsorption kinetics are monitored by surface plasmon resonance, and the surface morphology is probed by atomic force microscopy. The micellar adsorption is described by stretched-exponential kinetics, and the micellar layer morphology shows that the micelles do not lose their integrity upon adsorption. The complexation of lysozyme with the adsorbed micellar layers depends on the micelles arrangement and density in the underlying layer, and lysozyme follows the local morphology of the underlying roughness. When the micellar adsorbed amount is small, the layers show low capacity in protein complexation and low resistance in loading. When the micellar adsorbed amount is high, the situation is reversed. The adsorbed layers both with or without added protein are found to be irreversibly adsorbed on the Ag surface.

  17. Surface temperature and distortion of optical elements exposed to high power synchrotron radiation beams

    International Nuclear Information System (INIS)

    Mourikis, S.; Jark, W.; Koch, E.E.; Saile, V.

    1989-01-01

    Mirrors made of various materials have been investigated under surface power densities of approximately 1--2 W/mm 2 emitted by a powerful hybrid wiggler installed in the 5.3-GeV DORIS storage ring. Thermal inhomogeneities and deformations at surfaces with a height resolution of 50 nm have been determined quantitatively. The only material withstanding these power levels without a significant deformation is SiC. Conventional cooling geometries are found to be useless for a reduction of the surface distortion

  18. Low-cycle fatigue of sheet elements with ''soft'' surface layer

    International Nuclear Information System (INIS)

    Luk'yanov, V.F.; Kharchenko, V.Ya.; Berezutskij, V.I.; Ovsyannikov, V.G.

    1978-01-01

    Investigated are regularities of low-cycle fatigue of bimetallic sheet constructions made of chrome-nickel-molybdenum steel, plated with a low-alloyed steel with a reduced yield limit. Static repeated bending tests have been carried out using two-layer samples. The surface layer has been shown to increase resistance to nucleation and propagation of cracks under pulsating load if stresses are not more than 2 times higher than the yield limit. Increase in stresses leads to elastoplastic deformation and reduces durability. The positive effect of the surface layer is advisable to be used when welding-up surface defects and strengthening welded joints of high-strength steels

  19. Relation between Cutting Surface Quality and Alloying Element Contents when Using a CO2 Laser

    Directory of Open Access Journals (Sweden)

    J. Litecká

    2011-01-01

    Full Text Available This paper deals with the influence of material content on changes in the quality parameters of the cutting surface when cutting with a laser. The study focuses on experiments to find the effect of material structure and cutting parameters on surface roughness, Vickers microhardness and precision of laser cutting. The experimental results are shown in graphs which illustrate the suitability of materials for achieving required cutting surface quality parameters. These results can be used for optimizing production in practical applications using a laser cutting machine.

  20. α-Helical element at the hormone-binding surface of the insulin receptor functions as a signaling element to activate its tyrosine kinase.

    Science.gov (United States)

    Whittaker, Jonathan; Whittaker, Linda J; Roberts, Charles T; Phillips, Nelson B; Ismail-Beigi, Faramarz; Lawrence, Michael C; Weiss, Michael A

    2012-07-10

    The primary hormone-binding surface of the insulin receptor spans one face of the N-terminal β-helix of the α-subunit (the L1 domain) and an α-helix in its C-terminal segment (αCT). Crystallographic analysis of the free ectodomain has defined a contiguous dimer-related motif in which the αCT α-helix packs against L1 β-strands 2 and 3. To relate structure to function, we exploited expanded genetic-code technology to insert photo-activatable probes at key sites in L1 and αCT. The pattern of αCT-mediated photo-cross-linking within the free and bound receptor is in accord with the crystal structure and prior mutagenesis. Surprisingly, L1 photo-probes in β-strands 2 and 3, predicted to be shielded by αCT, efficiently cross-link to insulin. Furthermore, anomalous mutations were identified on neighboring surfaces of αCT and insulin that impair hormone-dependent activation of the intracellular receptor tyrosine kinase (contained within the transmembrane β-subunit) disproportionately to their effects on insulin binding. Taken together, these results suggest that αCT, in addition to its hormone-recognition role, provides a signaling element in the mechanism of receptor activation.

  1. A two-dimensional finite element model of front surface current flow in cells under non-uniform, concentrated illumination

    Energy Technology Data Exchange (ETDEWEB)

    Mellor, A.; Domenech-Garret, J.L.; Chemisana, D.; Rosell, J.I. [Departament de Medi Ambient i C.S., University of Lleida, Av. Alcalde Rovira Roure 191, E25198 (Spain)

    2009-09-15

    A two-dimensional finite element model of current flow in the front surface of a PV cell is presented. In order to validate this model we perform an experimental test. Later, particular attention is paid to the effects of non-uniform illumination in the finger direction which is typical in a linear concentrator system. Fill factor, open circuit voltage and efficiency are shown to decrease with increasing degree of non-uniform illumination. It is shown that these detrimental effects can be mitigated significantly by reoptimization of the number of front surface metallization fingers to suit the degree of non-uniformity. The behavior of current flow in the front surface of a cell operating at open circuit voltage under non-uniform illumination is discussed in detail. (author)

  2. Sorption of uranium (VI) on homoionic sodium smectite experimental study and surface complexation modeling.

    Science.gov (United States)

    Korichi, Smain; Bensmaili, Aicha

    2009-09-30

    This paper is an extension of a previous paper where the natural and purified clay in the homoionic Na form were physico-chemically characterized (doi:10.1016/j.clay.2008.04.014). In this study, the adsorption behavior of U (VI) on a purified Na-smectite suspension is studied using batch adsorption experiments and surface complexation modeling (double layer model). The sorption of uranium was investigated as a function of pH, uranium concentration, solid to liquid ratio, effect of natural organic matter (NOM) and NaNO(3) background electrolyte concentration. Using the MINTEQA2 program, the speciation of uranium was calculated as a function of pH and uranium concentration. Model predicted U (VI) aqueous speciation suggests that important aqueous species in the [U (VI)]=1mg/L and pH range 3-7 including UO(2)(2+), UO(2)OH(+), and (UO(2))(3)(OH)(5)(+). The concentration of UO(2)(2+) decreased and that of (UO(2))(3)(OH)(5)(+) increased with increasing pH. The potentiometric titration values and uptake of uranium in the sodium smectite suspension were simulated by FITEQL 4.0 program using a two sites model, which is composed of silicate and aluminum reaction sites. We compare the acidity constants values obtained by potentiometric titration from the purified sodium smectite with those obtained from single oxides (quartz and alpha-alumina), taking into account the surface heterogeneity and the complex nature of natural colloids. We investigate the uranium sorption onto purified Na-smectite assuming low, intermediate and high edge site surfaces which are estimated from specific surface area percentage. The sorption data is interpreted and modeled as a function of edge site surfaces. A relationship between uranium sorption and total site concentration was confirmed and explained through variation in estimated edge site surface value. The modeling study shows that, the convergence during DLM modeling is related to the best estimation of the edge site surface from the N(2

  3. Structural dynamics of fore-crisis area on a heat emission surface of a fuel element's

    International Nuclear Information System (INIS)

    Sharaevskij, I.G.; Fialko, N.M.; Sharaevskaya, E.I.

    2011-01-01

    The known theoretical and experimental data regarding the nature of dry spots evolution are reviewed and the idea regarding the mechanism of heat emission from the heated surface in fore-crisis area are defined more precisely.

  4. Specification of the surface figure and finish of optical elements in terms of system performance

    International Nuclear Information System (INIS)

    Church, E.L.; Takacs, P.Z.

    1992-09-01

    Brookhaven National Laboratory is the site of the National Synchrotron Light Source (NSLS); an electron synchrotron which is an intense source of hard and soft x-rays. Since there are no effective refracting elements for x rays, this radiation must be manipulated and focused by mirrors configured to give high reflectivity. This paper describes methods of predicting the degradation of the performance of a simple imaging system in terms of the statistics of the shape errors of the focusing element, and conversely, of specifying those statistics in terms of requirements on image quality. Results are illustrated for a normal-incidence x-ray mirrors having figure errors plus conventional and/or fractal finish errors

  5. Surface reaction of SnII on goethite (α-FeOOH): surface complexation, redox reaction, reductive dissolution, and phase transformation.

    Science.gov (United States)

    Dulnee, Siriwan; Scheinost, Andreas C

    2014-08-19

    To elucidate the potential risk of (126)Sn migration from nuclear waste repositories, we investigated the surface reactions of Sn(II) on goethite as a function of pH and Sn(II) loading under anoxic condition with O2 level redox state and surface structure were investigated by Sn K edge X-ray absorption spectroscopy (XAS), goethite phase transformations were investigated by high-resolution transmission electron microscopy and selected area electron diffraction. The results demonstrate the rapid and complete oxidation of Sn(II) by goethite and formation of Sn(IV) (1)E and (2)C surface complexes. The contribution of (2)C complexes increases with Sn loading. The Sn(II) oxidation leads to a quantitative release of Fe(II) from goethite at low pH, and to the precipitation of magnetite at higher pH. To predict Sn sorption, we applied surface complexation modeling using the charge distribution multisite complexation approach and the XAS-derived surface complexes. Log K values of 15.5 ± 1.4 for the (1)E complex and 19.2 ± 0.6 for the (2)C complex consistently predict Sn sorption across pH 2-12 and for two different Sn loadings and confirm the strong retention of Sn(II) even under anoxic conditions.

  6. Surface Complexation Modeling in Variable Charge Soils: Prediction of Cadmium Adsorption

    Directory of Open Access Journals (Sweden)

    Giuliano Marchi

    2015-10-01

    Full Text Available ABSTRACT Intrinsic equilibrium constants for 22 representative Brazilian Oxisols were estimated from a cadmium adsorption experiment. Equilibrium constants were fitted to two surface complexation models: diffuse layer and constant capacitance. Intrinsic equilibrium constants were optimized by FITEQL and by hand calculation using Visual MINTEQ in sweep mode, and Excel spreadsheets. Data from both models were incorporated into Visual MINTEQ. Constants estimated by FITEQL and incorporated in Visual MINTEQ software failed to predict observed data accurately. However, FITEQL raw output data rendered good results when predicted values were directly compared with observed values, instead of incorporating the estimated constants into Visual MINTEQ. Intrinsic equilibrium constants optimized by hand calculation and incorporated in Visual MINTEQ reliably predicted Cd adsorption reactions on soil surfaces under changing environmental conditions.

  7. Stability of nano-metric colloidal dispersions of titanium: effect of surface complexation

    International Nuclear Information System (INIS)

    Peyre, Veronique

    1996-01-01

    This research thesis reports the study of the adsorption of small organic molecules at the surface of nano-particles of mineral oxides (zirconia), and of its effects on the stability of the colloidal dispersion. Adsorption has been quantified by adsorption isotherms and surface titrations. Processes and mechanisms are thus discussed with respect to pH. The influence of various protecting molecules (acetyl acetone, but also acetic acid, citric acid and diethanolamine) has been studied, and notably highlighted the role of the outer face of the complexing agent in the assessment of reactions between particles which govern the compression and re-dispersability properties of protected dispersions. This study is performed by osmotic pressure measurements and by X-ray diffusion at small angles, completed by statistical mechanics calculations [fr

  8. Ultrasonic detection technology based on joint robot on composite component with complex surface

    Energy Technology Data Exchange (ETDEWEB)

    Hao, Juan; Xu, Chunguang; Zhang, Lan [School of Mechanical Engineering, Beijing Institute of Technology, Beijing (China)

    2014-02-18

    Some components have complex surface, such as the airplane wing and the shell of a pressure vessel etc. The quality of these components determines the reliability and safety of related equipment. Ultrasonic nondestructive detection is one of the main methods used for testing material defects at present. In order to improve the testing precision, the acoustic axis of the ultrasonic transducer should be consistent with the normal direction of the measured points. When we use joint robots, automatic ultrasonic scan along the component surface normal direction can be realized by motion trajectory planning and coordinate transformation etc. In order to express the defects accurately and truly, the robot position and the signal of the ultrasonic transducer should be synchronized.

  9. Ultraviolet photoemission spectroscopy of hydrogen complex deactivation on InP:Zn(1 0 0) surfaces

    International Nuclear Information System (INIS)

    Williams, M.D.; Williams, S.C.; Yasharahla, S.A.; Jallow, N.

    2007-01-01

    Ultraviolet photoemission spectroscopy is used to study the kinetics of the H-Zn complex deactivation in Zn doped InP(1 0 0). Hydrogen injected into the material electronically passivates the local carrier concentration. Reverse-biased anneals of the InP under ultra-high vacuum show a dramatic change in the work function of the material with increasing temperature. Spectral features are also shown to be sensitive to sample temperature. To our knowledge, we show the first view of hydrogen retrapping at the surface using photoemission spectroscopy. A simple photoelectron threshold energy analysis shows the state of charge compensation of the material

  10. Surface complexation modelling applied to the sorption of nickel on silica

    International Nuclear Information System (INIS)

    Olin, M.

    1995-10-01

    The modelling based on a mechanistic approach, of a sorption experiment is presented in the report. The system chosen for experiments (nickel + silica) is modelled by using literature values for some parameters, the remainder being fitted by existing experimental results. All calculations are performed by HYDRAQL, a model planned especially for surface complexation modelling. Allmost all the calculations are made by using the Triple-Layer Model (TLM) approach, which appeared to be sufficiently flexible for the silica system. The report includes a short description of mechanistic sorption models, input data, experimental results and modelling results (mostly graphical presentations). (13 refs., 40 figs., 4 tabs.)

  11. The surface chemistry of divalent metal carbonate minerals; a critical assessment of surface charge and potential data using the charge distribution multi-site ion complexation model

    NARCIS (Netherlands)

    Wolthers, M.; Charlet, L.; Van Cappellen, P.

    2008-01-01

    The Charge Distribution MUltiSite Ion Complexation or CD–MUSIC modeling approach is used to describe the chemical structure of carbonate mineralaqueous solution interfaces. The new model extends existing surface complexation models of carbonate minerals, by including atomic scale information on

  12. Joint body and surface wave tomography applied to the Toba caldera complex (Indonesia)

    Science.gov (United States)

    Jaxybulatov, Kairly; Koulakov, Ivan; Shapiro, Nikolai

    2016-04-01

    We developed a new algorithm for a joint body and surface wave tomography. The algorithm is a modification of the existing LOTOS code (Koulakov, 2009) developed for local earthquake tomography. The input data for the new method are travel times of P and S waves and dispersion curves of Rayleigh and Love waves. The main idea is that the two data types have complementary sensitivities. The body-wave data have good resolution at depth, where we have enough crossing rays between sources and receivers, whereas the surface waves have very good near-surface resolution. The surface wave dispersion curves can be retrieved from the correlations of the ambient seismic noise and in this case the sampled path distribution does not depend on the earthquake sources. The contributions of the two data types to the inversion are controlled by the weighting of the respective equations. One of the clearest cases where such approach may be useful are volcanic systems in subduction zones with their complex magmatic feeding systems that have deep roots in the mantle and intermediate magma chambers in the crust. In these areas, the joint inversion of different types of data helps us to build a comprehensive understanding of the entire system. We apply our algorithm to data collected in the region surrounding the Toba caldera complex (north Sumatra, Indonesia) during two temporary seismic experiments (IRIS, PASSCAL, 1995, GFZ, LAKE TOBA, 2008). We invert 6644 P and 5240 S wave arrivals and ~500 group velocity dispersion curves of Rayleigh and Love waves. We present a series of synthetic tests and real data inversions which show that joint inversion approach gives more reliable results than the separate inversion of two data types. Koulakov, I., LOTOS code for local earthquake tomographic inversion. Benchmarks for testing tomographic algorithms, Bull. seism. Soc. Am., 99(1), 194-214, 2009, doi:10.1785/0120080013

  13. Modeling guided wave excitation in plates with surface mounted piezoelectric elements: coupled physics and normal mode expansion

    Science.gov (United States)

    Ren, Baiyang; Lissenden, Cliff J.

    2018-04-01

    Guided waves have been extensively studied and widely used for structural health monitoring because of their large volumetric coverage and good sensitivity to defects. Effectively and preferentially exciting a desired wave mode having good sensitivity to a certain defect is of great practical importance. Piezoelectric discs and plates are the most common types of surface-mounted transducers for guided wave excitation and reception. Their geometry strongly influences the proportioning between excited modes as well as the total power of the excited modes. It is highly desirable to predominantly excite the selected mode while the total transduction power is maximized. In this work, a fully coupled multi-physics finite element analysis, which incorporates the driving circuit, the piezoelectric element and the wave guide, is combined with the normal mode expansion method to study both the mode tuning and total wave power. The excitation of circular crested waves in an aluminum plate with circular piezoelectric discs is numerically studied for different disc and adhesive thicknesses. Additionally, the excitation of plane waves in an aluminum plate, using a stripe piezoelectric element is studied both numerically and experimentally. It is difficult to achieve predominant single mode excitation as well as maximum power transmission simultaneously, especially for higher order modes. However, guidelines for designing the geometry of piezoelectric elements for optimal mode excitation are recommended.

  14. Finite element modelling to assess the effect of surface mounted piezoelectric patch size on vibration response of a hybrid beam

    Science.gov (United States)

    Rahman, N.; Alam, M. N.

    2018-02-01

    Vibration response analysis of a hybrid beam with surface mounted patch piezoelectric layer is presented in this work. A one dimensional finite element (1D-FE) model based on efficient layerwise (zigzag) theory is used for the analysis. The beam element has eight mechanical and a variable number of electrical degrees of freedom. The beams are also modelled in 2D-FE (ABAQUS) using a plane stress piezoelectric quadrilateral element for piezo layers and a plane stress quadrilateral element for the elastic layers of hybrid beams. Results are presented to assess the effect of size of piezoelectric patch layer on the free and forced vibration responses of thin and moderately thick beams under clamped-free and clamped-clamped configurations. The beams are subjected to unit step loading and harmonic loading to obtain the forced vibration responses. The vibration control using in phase actuation potential on piezoelectric patches is also studied. The 1D-FE results are compared with the 2D-FE results.

  15. Surface Complexation Modeling of Calcite Zeta Potential Measurement in Mixed Brines for Carbonate Wettability Characterization

    Science.gov (United States)

    Song, J.; Zeng, Y.; Biswal, S. L.; Hirasaki, G. J.

    2017-12-01

    We presents zeta potential measurements and surface complexation modeling (SCM) of synthetic calcite in various conditions. The systematic zeta potential measurement and the proposed SCM provide insight into the role of four potential determining cations (Mg2+, SO42- , Ca2+ and CO32-) and CO2 partial pressure in calcite surface charge formation and facilitate the revealing of calcite wettability alteration induced by brines with designed ionic composition ("smart water"). Brines with varying potential determining ions (PDI) concentration in two different CO2 partial pressure (PCO2) are investigated in experiments. Then, a double layer SCM is developed to model the zeta potential measurements. Moreover, we propose a definition for contribution of charged surface species and quantitatively analyze the variation of charged species contribution when changing brine composition. After showing our model can accurately predict calcite zeta potential in brines containing mixed PDIs, we apply it to predict zeta potential in ultra-low and pressurized CO2 environments for potential applications in carbonate enhanced oil recovery including miscible CO2 flooding and CO2 sequestration in carbonate reservoirs. Model prediction reveals that pure calcite surface will be positively charged in all investigated brines in pressurized CO2 environment (>1atm). Moreover, the sensitivity of calcite zeta potential to CO2 partial pressure in the various brine is found to be in the sequence of Na2CO3 > Na2SO4 > NaCl > MgCl2 > CaCl2 (Ionic strength=0.1M).

  16. Surface phase transformations, surface complexation and solubilities of hydroxyapatite in the absence/presence of Cd(II) and EDTA

    International Nuclear Information System (INIS)

    Viipsi, Karin; Sjöberg, Staffan; Shchukarev, Andrey; Tõnsuaadu, Kaia

    2012-01-01

    The removal of Cd from aqueous solutions by hydroxyapatite (HAP) was investigated with and without EDTA being present. Batch experiments were carried out using synthetic hydroxyapatite with Ca/P 1.57 and a specific surface area of 37.5 m 2 /g in the pH range 4–9 (25 °C; 0.1 M KNO 3 ). The surface composition of the solid phases were analysed by X-ray Photoelectron Spectroscopy (XPS). The surface layer of HAP was found to undergo a phase transformation with a (Ca + Cd)/P atomic ratio of 1.4 and the involvement of an ion exchange process (Ca 2+ ↔ Cd 2+ ). The amount of Cd removed from the solution increased with increasing pH, reaching ≈100% at pH 9. In the presence of EDTA Cd removal was reduced due to the formation of [CdEDTA] 2− in solution. The solubility of HAP increases in the presence of EDTA at pH values above 5, mainly due to the formation of [CaEDTA] 2− . In contrast to this, the solubility was found to decrease in the presence of Cd 2+ and CdEDTA 2− . Using XPS the formation of a Cd-enriched HAP surface was found, which was interpreted as the formation of a solid solution of the general composition: Ca 8.4-x Cd x (HPO 4 ) 1.6 (PO 4 ) 4.4 (OH) 0.4 . The information from the chemical analyses and XPS data was used to design an equilibrium model that takes into account dissolution, solution and surface complexation, as well as possible phase transformations. The total concentration of Ca, phosphate, EDTA, and Cd in solution were used in the equilibrium analysis. In the calculations the computer code WinSGW, which is based on the SOLGASWATER algorithm, was used. The following equilibria and compositions of the solid solutions were found to give the best fit to experimental data: logK s (Ca 7.6 Cd 0.8 (HPO 4 ) 1.6 (PO 4 ) 4.4 (OH) 0.4 (s)+4.8H + ⇋7.6Ca 2+ +0.8Cd 2+ +6HPO 4 2- +0.4H 2 O)=-28.03±0.07. The corresponding value for the composition Ca 5.6 Cd 2.8 (HPO 4 ) 1.6 (PO 4 ) 4.4 (OH) 0.4 (s) is −27.39 ± 0.06. The proposed model can be used

  17. Finite element simulation of surface defects in the automobile door outer panel

    International Nuclear Information System (INIS)

    Fukumura, Masaru; Yamasaki, Yuji; Inage, Daisuke; Fujita, Takashi

    2004-01-01

    Recently, a sheet metal forming simulation has become an indispensable tool for developing a new model of an automobile part within a limited short period. In these days, the utilization of a springback calculation of the formed part has been increasing. However, only a few papers on the prediction of surface defects have been reported in spite of serious needs.In this paper, surface defects in the door outer panel, especially those around the door handle embossment, have been investigated. Applying an explicit solver to the forming simulation, and an implicit solver to the springback calculation, we have tried to evaluate surface defects in the panel. In order to improve the accuracy of the simulation, numerical tools have been modeled including the precise shape of the draw beads so that the draw bead effects on both the material flow and the restraint on the springback deformation have been considered. Compared with the actual panel shape, which shows apparent surface defects, the simulated result has closely predicted the above defects around the embossment.To demonstrate the applicability of our simulation, a few sensitivity analyses have been carried out, modifying forming conditions such as blank holder force. Each result has shown slight but distinctive differences in the cross section profile of the panel. As a result, it has been realized that the influence of each considered factor on surface defects is qualitatively consistent with our practical knowledge

  18. Trace element geochemistry and surface water chemistry of the Bon Air coal, Franklin County, Cumberland Plateau, southeast Tennessee

    Science.gov (United States)

    Shaver, S.A.; Hower, J.C.; Eble, C.F.; McLamb, E.D.; Kuers, K.

    2006-01-01

    surface waters, highest levels of most trace elements occur in mine-adit or mine-dump drainage. Effluent flow rates strongly affect both acidity and trace element levels. Adit drainages where flow is only a trickle have the most acidic waters (pH 3.78-4.80) and highest trace element levels (up to two orders of magnitude higher than in non-mine site waters). Nonetheless, nearly all surface waters have low absolute concentrations of trace elements of environmental concern, and all waters sampled meet U.S. EPA primary drinking water standards and aquatic life criteria for all elements analyzed. Secondary drinking water standards are also met for all parameters except Al, pH, Fe, and Mn, but even in extreme cases (mine waters with pH as low as 3.78 and up to 1243 ppb Al, 6280 ppb Fe, and 721 ppb Mn, and non-mine dam-outflow waters with up to 18,400 ppb Fe and 1540 ppb Mn) downslope attenuation is apparently rapid, as down-drainage plateau-base streams show background levels for all these parameters. ?? 2005 Elsevier B.V. All rights reserved.

  19. Heat transfer from the roughened surface of gas cooled fast breeder reactor fuel element

    International Nuclear Information System (INIS)

    Tang, I.M.

    1979-01-01

    The temperature distributions and the augmentation of heat transfer performance by artificial roughening of a gas cooled fast breeder reactor (GCFR) fuel rod cladding are studied. Numerical solutions are based on the axisymmetric assumption for a two-dimensional model for one rib pitch of axial distance. The local and axial clad temperature distributions are obtained for both the rectangular and ramp rib roughened surface geometries. The transformation of experimentally measured convective heat transfer coefficients, in terms of Stanton number, into GCFR values is studied. In addition, the heat transfer performance of a GCFR fuel rod cladding roughened surface design is evaluated. Approximate analytical solution for correlating an average Stanton number is also obtained and satisfactorily compared with the corresponding numerical result for a GCFR design. The analytical correlation is useful in assessing roughened surface heat transfer performance in scoping studies and conceptual design

  20. Investigations of surface-tension effects due to small-scale complex boundaries

    Science.gov (United States)

    Feng, Jiansheng

    these two different types of surfaces differed by about 50° ˜ 60°, with the low-adhesion surfaces at about 120° ˜ 130° and the high-adhesion surfaces at about 70° ˜ 80°. Characterizations of both the microscopic structures and macroscopic wetting properties of these product surfaces allowed us to pinpoint the structural features responsible for specific wetting properties. It is found that the advancing contact angle was mainly determined by the primary structures while the receding contact angle is largely affected by the side-wall slope of the secondary features. This study established a platform for further exploration of the structure aspects of surface wettability. In the third and final project (Chapter 4), we demonstrated a new type of microfluidic channel that enable asymmetric wicking of wetting fluids based on structure-induced direction-dependent surface-tension effect. By decorating the side-walls of open microfluidic channels with tilted fins, we were able to experimentally demonstrate preferential wicking behaviors of various IPA-water mixtures with a range of contact angles in these channels. A simplified 2D model was established to explain the wicking asymmetry, and a complete 3D model was developed to provide more accurate quantitative predictions. The design principles developed in this study provide an additional scheme for controlling the spreading of fluids. The research presented in this dissertation spreads out across a wide range of physical phenomena (wicking, wetting, and capillarity), and involves a number of computational and experimental techniques, yet all of these projects are intrinsically united under a common theme: we want to better understand how simple fluids respond to small-scale complex surface structures as manifestations of surface-tension effects. We hope our findings can serve as building blocks for a larger scale endeavor of scientific research and engineering development. After all, the pursue of knowledge is most

  1. Sensing element for detection of polar organic vapours on the base of polyaniline-composite - Effect of substrate surface area

    International Nuclear Information System (INIS)

    Olejnik, Robert; Babar, Dipak Gorakh; Slobodian, Petr; Matyas, Jiri

    2016-01-01

    Conductive polymer polyaniline (PANI) was synthesized by oxidative polymerization of aniline hydrochloride as a source of aniline and ammonium persulfate as an oxidation agent. The polymerization process is relatively easy and cheap. The reaction was carried out in presence of polymer substrate, in our case polyethylene terephthalate (PET) as a representative of smooth surface substrate and polyvinylidenfluoride (PVDF) nanofibers membrane as a representative of porous substrate. Both these substrates were covered by polyaniline (PANI) and used as a sensing element for organic vapors detection. The detection was made by measuring and the record of the change of resistivity during adsorption and desorption of saturated vapors. The result shows that sensitivity decreases with increasing polarity of chosen solvent in order N,N- Dimethylformamide (DMF), N,N-Dimethylacetamide (DMAc) and Dimethyl sulfoxide (DMSO). The PANI base sensing element on PVDF substrate improves sensitivity, selectivity and it also has good reversibility and repeatability. (paper)

  2. On crack interaction effects of in-plane surface cracks using elastic and elastic-plastic finite element analyses

    International Nuclear Information System (INIS)

    Kim, Jong Min; Huh, Nam Su

    2010-01-01

    The crack-tip stress fields and fracture mechanics assessment parameters for a surface crack, such as the elastic stress intensity factor or the elastic-plastic J-integral, can be affected significantly by the adjacent cracks. Such a crack interaction effect due to multiple cracks can alter the fracture mechanics assessment parameters significantly. There are many factors to be considered, for instance the relative distance between adjacent cracks, the crack shape, and the loading condition, to quantify the crack interaction effect on the fracture mechanics assessment parameters. Thus, the current assessment codes on crack interaction effects (crack combination rules), including ASME Sec. XI, BS7910, British Energy R6 and API 579-1/ASME FFS-1, provide different rules for combining multiple surface cracks into a single surface crack. The present paper investigates crack interaction effects by evaluating the elastic stress intensity factor and the elastic-plastic J-integral of adjacent in-plane surface cracks in a plate through detailed 3-dimensional elastic and elastic-plastic finite element analyses. The effects on the fracture mechanics assessment parameters of the geometric parameters, the relative distance between two cracks, and the crack shape are investigated systematically. As for the loading condition, an axial tension is considered. Based on the finite element results, the acceptability of the crack combination rules provided in the existing guidance was investigated, and the relevant recommendations on a crack interaction for in-plane surface cracks are discussed. The present results can be used to develop more concrete guidance on crack interaction effects for crack shape characterization to evaluate the integrity of defective components

  3. Development of an alpha scattering instrument for heavy element detection in surface materials. Final report

    International Nuclear Information System (INIS)

    Turkevich, A.L.; Economou, T.; Blume, E.; Anderson, W.

    1974-12-01

    The development and characteristics of a portable instrument for detecting and measuring the amounts of lead in painted surfaces are discussed. The instrument is based on the ones used with the alpha scattering experiment on the Surveyor lunar missions. The principles underlying the instrument are described. It is stated that the performance tests of the instrument were satisfactory. (auth)

  4. Effects of chemical functional groups on elemental mercury adsorption on carbonaceous surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Liu Jing, E-mail: liujing27@mail.hust.edu.cn [State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074 (China); Cheney, Marcos A. [Department of Natural Sciences, University of Maryland Eastern Shore, Princess Anne, MD 21853 (United States); Wu Fan; Li Meng [State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074 (China)

    2011-02-15

    A systematic theoretical study using density functional theory is performed to provide molecular-level understanding of the effects of chemical functional groups on mercury adsorption on carbonaceous surfaces. The zigzag and armchair edges were used in modeling the carbonaceous surfaces to simulate different adsorption sites. The edge atoms on the upper side of the models are unsaturated to simulate active sites. All calculations (optimizations, energies, and frequencies) were made at B3PW91 density functional theory level, using RCEP60VDZ basis set for mercury and 6-31G(d) pople basis set for other atoms. The results indicate that the embedding of halogen atom can increase the activity of its neighboring site which in turn increases the adsorption capacity of the carbonaceous surface for Hg{sup 0}. The adsorption belongs to chemisorptions, which is in good agreement with the experimental results. For the effects of oxygen functional groups, lactone, carbonyl and semiquinone favor Hg{sup 0} adsorption because they increase the neighboring site's activity for mercury adsorption. On the contrary, phenol and carboxyl functional groups show a physisorption of Hg{sup 0}, and reduce Hg capture. This result can explain the seemingly conflicting experimental results reported in the literature concerning the influence of oxygen functional groups on mercury adsorption on carbonaceous surface.

  5. Formation mechanism of a silane-PVA/PVAc complex film on a glass fiber surface.

    Science.gov (United States)

    Repovsky, Daniel; Jane, Eduard; Palszegi, Tibor; Slobodnik, Marek; Velic, Dusan

    2013-10-21

    Mechanical properties of glass fiber reinforced composite materials are affected by fiber sizing. A complex film formation, based on a silane film and PVA/PVAc (polyvinyl alcohol/polyvinyl acetate) microspheres on a glass fiber surface is determined at 1) the nanoscale by using atomic force microscopy (AFM), and 2) the macroscale by using the zeta potential. Silane groups strongly bind through the Si-O-Si bond to the glass surface, which provides the attachment mechanism as a coupling agent. The silane groups form islands, a homogeneous film, as well as empty sites. The average roughness of the silanized surface is 6.5 nm, whereas it is only 0.6 nm for the non-silanized surface. The silane film vertically penetrates in a honeycomb fashion from the glass surface through the deposited PVA/PVAc microspheres to form a hexagonal close pack structure. The silane film not only penetrates, but also deforms the PVA/PVAc microspheres from the spherical shape in a dispersion to a ellipsoidal shape on the surface with average dimensions of 300/600 nm. The surface area value Sa represents an area of PVA/PVAc microspheres that are not affected by the silane penetration. The areas are found to be 0.2, 0.08, and 0.03 μm(2) if the ellipsoid sizes are 320/570, 300/610, and 270/620 nm for silane concentrations of 0, 3.8, and 7.2 μg mL(-1), respectively. The silane film also moves PVA/PVAc microspheres in the process of complex film formation, from the low silane concentration areas to the complex film area providing enough silane groups to stabilize the structure. The values for the residual silane honeycomb structure heights (Ha ) are 6.5, 7, and 12 nm for silane concentrations of 3.8, 7.2, and 14.3 μg mL(-1), respectively. The pH-dependent zeta-potential results suggest a specific role of the silane groups with effects on the glass fiber surface and also on the PVA/PVAc microspheres. The non-silanized glass fiber surface and the silane film have similar zeta potentials ranging

  6. Cell surface clustering of Cadherin adhesion complex induced by antibody coated beads

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Cadherin receptors mediate cell-cell adhesion, signal transduction and assembly of cytoskeletons. How a single transmembrane molecule Cadherin can be involved in multiple functions through modulating its binding activities with many membrane adhesion molecules and cytoskeletal components is an unanswered question which can be elucidated by clues from bead experiments. Human lung cells expressing N-Cadherin were examined. After co-incubation with anti-N-Cadherin monoclonal antibody coated beads, cell surface clustering of N-Cadherin was induced. Immunofluorescent detection demonstrated that in addition to Cadherin, β-Catenin, α-Catenin, α-Actinin and Actin fluorescence also aggregated respectively at the membrane site of bead attachment. Myosin heavy chain (MHC), another major component of Actin cytoskeleton, did not aggregate at the membrane site of bead attachment. Adhesion unrelated protein Con A and polylysine conjugated beads did not induce the clustering of adhesion molecules. It is indicated that the Cadherin/Catenins/α-Actinin/Actin complex is formed at Cadherin mediated cell adherens junction; occupancy and cell surface clustering of Cadherin is crucial for the formation of Cadherin adhesion protein complexes.

  7. GEOQUIMICO : an interactive tool for comparing sorption conceptual models (surface complexation modeling versus K[D])

    International Nuclear Information System (INIS)

    Hammond, Glenn E.; Cygan, Randall Timothy

    2007-01-01

    Within reactive geochemical transport, several conceptual models exist for simulating sorption processes in the subsurface. Historically, the K D approach has been the method of choice due to ease of implementation within a reactive transport model and straightforward comparison with experimental data. However, for modeling complex sorption phenomenon (e.g. sorption of radionuclides onto mineral surfaces), this approach does not systematically account for variations in location, time, or chemical conditions, and more sophisticated methods such as a surface complexation model (SCM) must be utilized. It is critical to determine which conceptual model to use; that is, when the material variation becomes important to regulatory decisions. The geochemical transport tool GEOQUIMICO has been developed to assist in this decision-making process. GEOQUIMICO provides a user-friendly framework for comparing the accuracy and performance of sorption conceptual models. The model currently supports the K D and SCM conceptual models. The code is written in the object-oriented Java programming language to facilitate model development and improve code portability. The basic theory underlying geochemical transport and the sorption conceptual models noted above is presented in this report. Explanations are provided of how these physicochemical processes are instrumented in GEOQUIMICO and a brief verification study comparing GEOQUIMICO results to data found in the literature is given

  8. Multiple cis-regulatory elements are involved in the complex regulation of the sieve element-specific MtSEO-F1 promoter from Medicago truncatula.

    Science.gov (United States)

    Bucsenez, M; Rüping, B; Behrens, S; Twyman, R M; Noll, G A; Prüfer, D

    2012-09-01

    The sieve element occlusion (SEO) gene family includes several members that are expressed specifically in immature sieve elements (SEs) in the developing phloem of dicotyledonous plants. To determine how this restricted expression profile is achieved, we analysed the SE-specific Medicago truncatula SEO-F1 promoter (PMtSEO-F1) by constructing deletion, substitution and hybrid constructs and testing them in transgenic tobacco plants using green fluorescent protein as a reporter. This revealed four promoter regions, each containing cis-regulatory elements that activate transcription in SEs. One of these segments also contained sufficient information to suppress PMtSEO-F1 transcription in the phloem companion cells (CCs). Subsequent in silico analysis revealed several candidate cis-regulatory elements that PMtSEO-F1 shares with other SEO promoters. These putative sieve element boxes (PSE boxes) are promising candidates for cis-regulatory elements controlling the SE-specific expression of PMtSEO-F1. © 2012 German Botanical Society and The Royal Botanical Society of the Netherlands.

  9. Transmission X-ray scattering as a probe for complex liquid-surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Fukuto, Masafumi; Yang, Lin; Nykypanchuk, Dmytro; Kuzmenko, Ivan

    2016-01-28

    The need for functional materials calls for increasing complexity in self-assembly systems. As a result, the ability to probe both local structure and heterogeneities, such as phase-coexistence and domain morphologies, has become increasingly important to controlling self-assembly processes, including those at liquid surfaces. The traditional X-ray scattering methods for liquid surfaces, such as specular reflectivity and grazing-incidence diffraction, are not well suited to spatially resolving lateral heterogeneities due to large illuminated footprint. A possible alternative approach is to use scanning transmission X-ray scattering to simultaneously probe local intermolecular structures and heterogeneous domain morphologies on liquid surfaces. To test the feasibility of this approach, transmission small- and wide-angle X-ray scattering (TSAXS/TWAXS) studies of Langmuir films formed on water meniscus against a vertically immersed hydrophilic Si substrate were recently carried out. First-order diffraction rings were observed in TSAXS patterns from a monolayer of hexagonally packed gold nanoparticles and in TWAXS patterns from a monolayer of fluorinated fatty acids, both as a Langmuir monolayer on water meniscus and as a Langmuir–Blodgett monolayer on the substrate. The patterns taken at multiple spots have been analyzed to extract the shape of the meniscus surface and the ordered-monolayer coverage as a function of spot position. These results, together with continual improvement in the brightness and spot size of X-ray beams available at synchrotron facilities, support the possibility of using scanning-probe TSAXS/TWAXS to characterize heterogeneous structures at liquid surfaces.

  10. A surface complexation model of YREE sorption on Ulva lactuca in 0.05-5.0 M NaCl solutions

    Science.gov (United States)

    Zoll, Alison M.; Schijf, Johan

    2012-11-01

    We present distribution coefficients, log iKS, for the sorption of yttrium and the rare earth elements (YREEs) on BCR-279, a dehydrated tissue homogenate of a marine macroalga, Ulva lactuca, resembling materials featured in chemical engineering studies aimed at designing renewable biosorbents. Sorption experiments were conducted in NaCl solutions of different ionic strength (0.05, 0.5, and 5.0 M) at T = 25 °C over the pH range 2.7-8.5. Distribution coefficients based on separation of the dissolved and particulate phase by conventional filtration (3 kDa) using an existing pH-dependent model. Colloid-corrected values were renormalized to free-cation concentrations by accounting for YREE hydrolysis and chloride complexation. At each ionic strength, the pH dependence of the renormalized values is accurately described with a non-electrostatic surface complexation model (SCM) that incorporates YREE binding to three monoprotic functional groups, previously characterized by alkalimetric titration, as well as binding of YREE-hydroxide complexes (MOH2+) to the least acidic one (pKa ∼ 9.5). In non-linear regressions of the distribution coefficients as a function of pH, each pKa was fixed at its reported value, while stability constants of the four YREE surface complexes were used as adjustable parameters. Data for a single fresh U. lactuca specimen in 0.5 M NaCl show generally the same pH-dependent behavior but a lower degree of sorption and were excluded from the regressions. Good linear free-energy relations (LFERs) between stability constants of the YREE-acetate and YREE-hydroxide solution complex and surface complexes with the first and third functional group, respectively, support their prior tentative identifications as carboxyl and phenol. A similar confirmation for the second group is precluded by insufficient knowledge of the stability of YREE-phosphate complexes and a perceived lack of YREE binding in 0.05 M NaCl; this issue awaits further study. The results

  11. On the relationship between enamel band complexity and occlusal surface area in Equids (Mammalia, Perissodactyla

    Directory of Open Access Journals (Sweden)

    Nicholas A. Famoso

    2016-07-01

    Full Text Available Enamel patterns on the occlusal surfaces of equid teeth are asserted to have tribal-level differences. The most notable example compares the Equini and Hipparionini, where Equini have higher crowned teeth with less enamel-band complexity and less total occlusal enamel than Hipparionini. Whereas previous work has successfully quantified differences in enamel band shape by dividing the length of enamel band by the square root of the occlusal surface area (Occlusal Enamel Index, OEI, it was clear that OEI only partially removes the effect of body size. Because enamel band length scales allometrically, body size still has an influence on OEI, with larger individuals having relatively longer enamel bands than smaller individuals. Fractal dimensionality (D can be scaled to any level, so we have used it to quantify occlusal enamel complexity in a way that allows us to get at an accurate representation of the relationship between complexity and body size. To test the hypothesis of tribal-level complexity differences between Equini and Hipparionini, we digitally traced a sample of 98 teeth, one tooth per individual; 31 Hipparionini and 67 Equini. We restricted our sampling to the P3-M2 to reduce the effect of tooth position. After calculating the D of these teeth with the fractal box method which uses the number of boxes of various sizes to calculate the D of a line, we performed a t-test on the individual values of D for each specimen, comparing the means between the two tribes, and a phylogenetically informed generalized least squares regression (PGLS for each tribe with occlusal surface area as the independent variable and D as the dependent variable. The slopes of both PGLS analyses were compared using a t-test to determine if the same linear relationship existed between the two tribes. The t-test between tribes was significant (p < 0.0001, suggesting different D populations for each lineage. The PGLS for Hipparionini was a positive but not

  12. Get a grip on chaos: Tailored measures for complex systems on surfaces

    Science.gov (United States)

    Firle, Sascha Oliver

    Complex systems are ubiquitous in physics, biology and mathematics. This thesis is concerned with describing and understanding complex systems. Some new concepts about how large systems can be viewed in a lower dimensional framework are proposed. The systems presented are examples from ecology and chemistry. In both cases we have a large amount of interacting units that can be understood by The predator-prey system investigated consists of ground beetles, Pterostichus cuprens L. (Coleoptera: Carabidae), that feeds on bird-cherry oat aphids. The beetles' movement can consistently be described by a combined model of surface diffusion and biased random walk. This allows conclusions about how fast and in which fashion the beetle covers its habitat. Movement is dependent on aphid densities and predation, in turn modifies aphid distributions locally. The presented generalized functional response theory describes predation rates in the presence of spatial heterogeneity. A single measure for fragmentation captures all essential features of the prey aggregation and allows the estimation of outbreak densities and distributions. The chemical example is the catalytic oxidation of CO on a Pt(110) single crystal surface. Unstable periodic orbits reconstructed from experimental data are used to reveal the topology of the attractor, underlying the time series dynamics. The found braid supports an orbit which implies that the time series is chaotic. The system is simulated numerically by a set of partial differential equations for surface coverage in one space dimension. The bifurcation diagram of the corresponding traveling wave ODE reveals the homoclinic and heteroclinic orbits that organize the phase space and mediate the transition to chaos. Studies in the PDE- framework relate this to the stability and to the interaction of pulse-like solutions.

  13. Spin crossover in Fe(phen)2(NCS)2 complexes on metallic surfaces

    Science.gov (United States)

    Gruber, Manuel; Miyamachi, Toshio; Davesne, Vincent; Bowen, Martin; Boukari, Samy; Wulfhekel, Wulf; Alouani, Mebarek; Beaurepaire, Eric

    2017-03-01

    In this review, we give an overview on the spin crossover of Fe(phen)2(NCS)2 complexes adsorbed on Cu(100), Cu2N/Cu(100), Cu(111), Co/Cu(111), Co(100), Au(100), and Au(111) surfaces. Depending on the strength of the interaction of the molecules with the substrates, the spin crossover behavior can be drastically changed. Molecules in direct contact with non-magnetic metallic surfaces coexist in both the high- and low-spin states but cannot be switched between the two. Our analysis shows that this is due to a strong interaction with the substrate in the form of a chemisorption that dictates the spin state of the molecules through its adsorption geometry. Upon reducing the interaction to the surface either by adding a second molecular layer or inserting an insulating thin film of Cu2N, the spin crossover behavior is restored and molecules can be switched between the two states with the help of scanning tunneling microscopy. Especially on Cu2N, the two states of single molecules are stable at low temperature and thus allow the realization of a molecular memory. Similarly, the molecules decoupled from metallic substrates in the second or higher layers display thermally driven spin crossover as has been revealed by X-ray absorption spectroscopy. Finally, we discuss the situation when the complex is brought into contact with a ferromagnetic substrate. This leads to a strong exchange coupling between the Fe spin in the high-spin state and the magnetization of the substrate as deduced from spin-polarized scanning tunneling spectroscopy and ab initio calculation.

  14. Functional Elements on SIRPα IgV domain Mediate Cell Surface Binding to CD47

    OpenAIRE

    Liu, Yuan; Tong, Qiao; Zhou, Yubin; Lee, Hsiau-Wei; Yang, Jenny J.; Bühring, Hans-Jörg; Chen, Yi-Tien; Ha, Binh; Chen, Celia X-J.; Zen, Ke

    2006-01-01

    SIRPα and SIRPβ1, the two major isoforms of the signal regulatory protein (SIRP) family, are co-expressed in human leukocytes but mediate distinct extracellular binding interactions and divergent cell signaling responses. Previous studies have demonstrated that binding of SIRPα with CD47, another important cell surface molecule, through the extracellular IgV domain regulates important leukocyte functions including macrophage recognition, leukocyte adhesion and transmigration. Although SIRPβ1 ...

  15. Modeling and computation of two phase geometric biomembranes using surface finite elements

    OpenAIRE

    Elliott, Charles M.; Stinner, Björn

    2010-01-01

    Biomembranes consisting of multiple lipids may involve phase separation phenomena leading to coexisting domains of different lipid compositions. The modeling of such biomembranes involves an elastic or bending energy together with a line energy associated with the phase interfaces. This leads to a free boundary problem for the phase interface on the unknown equilibrium surface which minimizes an energy functional subject to volume and area constraints. In this paper we propose a new computati...

  16. On the residual stress modeling of shot-peened AISI 4340 steel: finite element and response surface methods

    Science.gov (United States)

    Asgari, Ali; Dehestani, Pouya; Poruraminaie, Iman

    2018-02-01

    Shot peening is a well-known process in applying the residual stress on the surface of industrial parts. The induced residual stress improves fatigue life. In this study, the effects of shot peening parameters such as shot diameter, shot speed, friction coefficient, and the number of impacts on the applied residual stress will be evaluated. To assess these parameters effect, firstly the shot peening process has been simulated by finite element method. Then, effects of the process parameters on the residual stress have been evaluated by response surface method as a statistical approach. Finally, a strong model is presented to predict the maximum residual stress induced by shot peening process in AISI 4340 steel. Also, the optimum parameters for the maximum residual stress are achieved. The results indicate that effect of shot diameter on the induced residual stress is increased by increasing the shot speed. Also, enhancing the friction coefficient magnitude always cannot lead to increase in the residual stress.

  17. Process of motion by unit steps over a surface provided with elements regularly arranged

    International Nuclear Information System (INIS)

    Cooper, D.E.; Hendee, L.C. III; Hill, W.G. Jr.; Leshem, Adam; Marugg, M.L.

    1977-01-01

    This invention concerns a process for moving by unit steps an apparatus travelling over a surface provided with an array of orifices aligned and evenly spaced in several lines and several parallel rows regularly spaced, the lines and rows being parallel to axes x and y of Cartesian co-ordinates, each orifice having a separate address in the Cartesian co-ordinate system. The surface travelling apparatus has two previously connected arms aranged in directions transversal to each other thus forming an angle corresponding to the intersection of axes x and y. In the inspection and/or repair of nuclear or similar steam generator tubes, it is desirable that such an apparatus should be able to move in front of a surface comprising an array of orifices by the selective alternate introduction and retraction of two sets of anchoring claws of the two respective arms, in relation to the orifices of the array, it being possible to shift the arms in a movement of translation, transversally to each other, as a set of claws is withdrawn from the orifices. The invention concerns a process and aparatus as indicated above that reduces to a minimum the path length of the apparatus between the orifices it is effectively opposite and a given orifice [fr

  18. The interaction of streptococcal enolase with canine plasminogen: the role of surfaces in complex formation.

    Directory of Open Access Journals (Sweden)

    Vinod Balhara

    Full Text Available The enolase from Streptococcus pyogenes (Str enolase F137L/E363G is a homo-octamer shaped like a donut. Plasminogen (Pgn is a monomeric protein composed of seven discrete separated domains organized into a lock washer. The enolase is known to bind Pgn. In past work we searched for conditions in which the two proteins would bind to one another. The two native proteins in solution would not bind under any of the tried conditions. We found that if the structures were perturbed binding would occur. We stated that only the non-native Str enolase or Pgn would interact such that we could detect binding. We report here the results of a series of dual polarization interferometry (DPI experiments coupled with atomic force microscopy (AFM, isothermal titration calorimetry (ITC, dynamic light scattering (DLS, and fluorescence. We show that the critical condition for forming stable complexes of the two native proteins involves Str enolase binding to a surface. Surfaces that attract Str enolase are a sufficient condition for binding Pgn. Under certain conditions, Pgn adsorbed to a surface will bind Str enolase.

  19. New insights on the structure of the picloram-montmorillonite surface complexes.

    Science.gov (United States)

    Marco-Brown, Jose L; Trinelli, María Alcira; Gaigneaux, Eric M; Sánchez, Rosa M Torres; Afonso, María dos Santos

    2015-04-15

    The environmental mobility and bioavailability of Picloram (PCM) are determined by the amine and carboxylate chemical groups interaction with the soils mineral phases. Clay particles, such as montmorillonite (Mt), and the pH value of the media could play an important role in adsorption processes. Thus, the study of the role of soil components other than organic matter deserves further investigation for a more accurate assessment of the risk of groundwater contamination. Samples with PCM adsorbed on Mt dispersions were prepared at pH 3-9. Subsequently, the dispersions were separated, washed, centrifuged and stored at room temperature. Picloram (PCM) herbicide interaction with surface groups of montmorillonite (Mt) was studied using XRD, DTA, FTIR and XPS techniques. The entrance of PCM into the Mt basal space, in two different arrangements, perpendicular and planar, is proposed and the final arrangement depends on PCM concentration. The interaction of PCM with Mt surface sites through the nitrogen of the pyridine ring and carboxylic group of PCM, forming bidentate and bridge inner-sphere complexes was confirmed by FTIR and XPS analysis. The acidity constant of the PCM adsorbed on the Mt surface was calculated. Copyright © 2014 Elsevier Inc. All rights reserved.

  20. Surface complexation modeling of Cd(II) sorption to montmorillonite, bacteria, and their composite

    Science.gov (United States)

    Wang, Ning; Du, Huihui; Huang, Qiaoyun; Cai, Peng; Rong, Xingmin; Feng, Xionghan; Chen, Wenli

    2016-10-01

    Surface complexation modeling (SCM) has emerged as a powerful tool for simulating heavy metal adsorption processes on the surface of soil solid components under different geochemical conditions. The component additivity (CA) approach is one of the strategies that have been widely used in multicomponent systems. In this study, potentiometric titration, isothermal adsorption, zeta potential measurement, and extended X-ray absorption fine-structure (EXAFS) spectra analysis were conducted to investigate Cd adsorption on 2 : 1 clay mineral montmorillonite, on Gram-positive bacteria Bacillus subtilis, and their mineral-organic composite. We developed constant capacitance models of Cd adsorption on montmorillonite, bacterial cells, and mineral-organic composite. The adsorption behavior of Cd on the surface of the composite was well explained by CA-SCM. Some deviations were observed from the model simulations at pH SCM closely coincided with the estimated value of EXAFS at pH 6. The model could be useful for the prediction of heavy metal distribution at the interface of multicomponents and their risk evaluation in soils and associated environments.

  1. Dynamic mortar finite element method for modeling of shear rupture on frictional rough surfaces

    Science.gov (United States)

    Tal, Yuval; Hager, Bradford H.

    2017-09-01

    This paper presents a mortar-based finite element formulation for modeling the dynamics of shear rupture on rough interfaces governed by slip-weakening and rate and state (RS) friction laws, focusing on the dynamics of earthquakes. The method utilizes the dual Lagrange multipliers and the primal-dual active set strategy concepts, together with a consistent discretization and linearization of the contact forces and constraints, and the friction laws to obtain a semi-smooth Newton method. The discretization of the RS friction law involves a procedure to condense out the state variables, thus eliminating the addition of another set of unknowns into the system. Several numerical examples of shear rupture on frictional rough interfaces demonstrate the efficiency of the method and examine the effects of the different time discretization schemes on the convergence, energy conservation, and the time evolution of shear traction and slip rate.

  2. Irradiation characteristics of metal-cluster-complex ions containing diverse multi-elements with large mass differences

    International Nuclear Information System (INIS)

    Fujiwara, Yukio; Kondou, Kouji; Teranishi, Yoshikazu; Nonaka, Hidehiko; Saito, Naoaki; Fujimoto, Toshiyuki; Kurokawa, Akira; Ichimura, Shingo; Tomita, Mitsuhiro

    2007-01-01

    Tetrairidium dodecacarbonyl, Ir 4 (CO) 12 , is a metal cluster complex which has a molecular weight of 1104.9. Using a metal-cluster-complex ion source, the interaction between Ir 4 (CO) n + ions (n=0-12) and silicon substrates was studied at a beam energy ranging from 2keV to 10keV at normal incidence. By adjusting Wien-filter voltage, the influence of CO ligands was investigated. Experimental results showed that sputtering yield of silicon bombarded with Ir 4 (CO) n + ions at 10keV decreased with the number of CO ligands. In the case of 2keV, deposition tended to be suppressed by removing CO ligands from the impinging cluster ions. The influence of CO ligands was explained by considering changes in surface properties caused by the irradiation of Ir 4 (CO) n + ions. It was also found that the bombardment with Ir 4 (CO) 7 + ions at 2.5keV caused deposition on silicon target

  3. A Finite Element Method for Free-Surface Flows of Incompressible Fluids in Three Dimensions, Part II: Dynamic Wetting Lines

    Energy Technology Data Exchange (ETDEWEB)

    Baer, T.A.; Cairncross, R.A.; Rao, R.R.; Sackinger, P.A.; Schunk, P.R.

    1999-01-29

    To date, few researchers have solved three-dimensional free-surface problems with dynamic wetting lines. This paper extends the free-surface finite element method described in a companion paper [Cairncross, R.A., P.R. Schunk, T.A. Baer, P.A. Sackinger, R.R. Rao, "A finite element method for free surface flows of incompressible fluid in three dimensions, Part I: Boundary-Fitted mesh motion.", to be published (1998)] to handle dynamic wetting. A generalization of the technique used in two dimensional modeling to circumvent double-valued velocities at the wetting line, the so-called kinematic paradox, is presented for a wetting line in three dimensions. This approach requires the fluid velocity normal to the contact line to be zero, the fluid velocity tangent to the contact line to be equal to the tangential component of web velocity, and the fluid velocity into the web to be zero. In addition, slip is allowed in a narrow strip along the substrate surface near the dynamic contact line. For realistic wetting-line motion, a contact angle which varies with wetting speed is required because contact lines in three dimensions typically advance or recede a different rates depending upon location and/or have both advancing and receding portions. The theory is applied to capillary rise of static fluid in a corner, the initial motion of a Newtonian droplet down an inclined plane, and extrusion of a Newtonian fluid from a nozzle onto a moving substrate. The extrusion results are compared to experimental visualization. Subject Categories

  4. Approaches to surface complexation modeling of Uranium(VI) adsorption on aquifer sediments

    Science.gov (United States)

    Davis, J.A.; Meece, D.E.; Kohler, M.; Curtis, G.P.

    2004-01-01

    Uranium(VI) adsorption onto aquifer sediments was studied in batch experiments as a function of pH and U(VI) and dissolved carbonate concentrations in artificial groundwater solutions. The sediments were collected from an alluvial aquifer at a location upgradient of contamination from a former uranium mill operation at Naturita, Colorado (USA). The ranges of aqueous chemical conditions used in the U(VI) adsorption experiments (pH 6.9 to 7.9; U(VI) concentration 2.5 ?? 10-8 to 1 ?? 10-5 M; partial pressure of carbon dioxide gas 0.05 to 6.8%) were based on the spatial variation in chemical conditions observed in 1999-2000 in the Naturita alluvial aquifer. The major minerals in the sediments were quartz, feldspars, and calcite, with minor amounts of magnetite and clay minerals. Quartz grains commonly exhibited coatings that were greater than 10 nm in thickness and composed of an illite-smectite clay with occluded ferrihydrite and goethite nanoparticles. Chemical extractions of quartz grains removed from the sediments were used to estimate the masses of iron and aluminum present in the coatings. Various surface complexation modeling approaches were compared in terms of the ability to describe the U(VI) experimental data and the data requirements for model application to the sediments. Published models for U(VI) adsorption on reference minerals were applied to predict U(VI) adsorption based on assumptions about the sediment surface composition and physical properties (e.g., surface area and electrical double layer). Predictions from these models were highly variable, with results overpredicting or underpredicting the experimental data, depending on the assumptions used to apply the model. Although the models for reference minerals are supported by detailed experimental studies (and in ideal cases, surface spectroscopy), the results suggest that errors are caused in applying the models directly to the sediments by uncertain knowledge of: 1) the proportion and types of

  5. Contaminant Organic Complexes: Their Structure and Energetics in Surface Decontamination Processes

    International Nuclear Information System (INIS)

    Satish C. B. Myneni

    2005-01-01

    Siderophores are biological macromolecules (400-2000 Da) released by bacteria in iron limiting situations to sequester Fe from iron oxyhydroxides and silicates in the natural environment. These molecules contain hydroxamate and phenolate functional groups, and exhibit very high affinity for Fe 3+ . While several studies were conducted to understand the behavior of siderophores and their application to the metal sequestration and mineral dissolution, only a few of them have examined the molecular structure of siderophores and their interactions with metals and mineral surfaces in aqueous solutions. Improved understanding of the chemical state of different functional moieties in siderophores can assist in the application of these biological molecules in actinide separation, sequestration and decontamination processes. The focus of our research group is to evaluate the (a) functional group chemistry of selected siderophores and their metal complexes in aqueous solutions, and (b) the nature of siderophore interactions at the mineral-water interfaces. We selected desferrioxamine B (desB), a hydroxamate siderophore, and its small structural analogue, acetohydroxamic acid (aHa), for this investigation. We examined the functional group chemistry of these molecules as a function of pH, and their complexation with aqueous and solid phase Fe(III). For solid phase Fe, we synthesized all naturally occurring Fe(III)-oxyhydroxides (goethite, lepidocrocite, akaganeite, feroxyhite) and hematite. We also synthesized Fe-oxides (goethite and hematite) of different sizes to evaluate the influence of particle size on mineral dissolution kinetics. We used a series of molecular techniques to explore the functional group chemistry of these molecules and their complexes. Infrared spectroscopy is used to specifically identify the variations in oxime group as a function of pH and Fe(III) complexation. Resonance Raman spectroscopy was used to evaluate the nature of hydroxamate binding in the

  6. On the problem of heat and mass exchange between liquid metal surface and structural elements in fast reactors

    International Nuclear Information System (INIS)

    Rineisky, A.A.; Sorokin, A.P.; Yatsenko, M.G.

    1986-01-01

    For the development of means ensuring normal operating conditions of the fast reactor vessel some design procedures for calculating temperature conditions of its structural elements over the liquid metal surface are required. The radiative heat transfer from the liquid metal surface playing an important part at working temperatures (550 deg. C), the effect of experimentally detected fog formation process (not taken into account before) upon the radiative heat exchange has been considered. A simplified heat transfer model based upon separation of thin thermal boundary layers and of the main volume at a constant temperature has been proposed. Calculation relationships for the heat flux from the reactor vessel roof have been obtained by solving a one-dimensional equation of radiation transfer within the boundary layer and a three-dimensional one in the bulk volume at an approximation of moments with Marshak boundary conditions. Evaluations performed have shown a possibility of a considerable decrease of the vessel roof temperature due to fog formation. The observed asymmetry of the temperature distribution in the cover gas is explained in this case greater fog density near the evaporation surface and by a possibility of some radiative energy loss due to evaporation from the droplets surface. (author)

  7. A novel mouse synaptonemal complex protein is essential for loading of central element proteins, recombination, and fertility.

    Directory of Open Access Journals (Sweden)

    Sabine Schramm

    2011-05-01

    Full Text Available The synaptonemal complex (SC is a proteinaceous, meiosis-specific structure that is highly conserved in evolution. During meiosis, the SC mediates synapsis of homologous chromosomes. It is essential for proper recombination and segregation of homologous chromosomes, and therefore for genome haploidization. Mutations in human SC genes can cause infertility. In order to gain a better understanding of the process of SC assembly in a model system that would be relevant for humans, we are investigating meiosis in mice. Here, we report on a newly identified component of the murine SC, which we named SYCE3. SYCE3 is strongly conserved among mammals and localizes to the central element (CE of the SC. By generating a Syce3 knockout mouse, we found that SYCE3 is required for fertility in both sexes. Loss of SYCE3 blocks synapsis initiation and results in meiotic arrest. In the absence of SYCE3, initiation of meiotic recombination appears to be normal, but its progression is severely impaired resulting in complete absence of MLH1 foci, which are presumed markers of crossovers in wild-type meiocytes. In the process of SC assembly, SYCE3 is required downstream of transverse filament protein SYCP1, but upstream of the other previously described CE-specific proteins. We conclude that SYCE3 enables chromosome loading of the other CE-specific proteins, which in turn would promote synapsis between homologous chromosomes.

  8. Non-linear finite element model to assess the effect of tendon forces on the foot-ankle complex.

    Science.gov (United States)

    Morales-Orcajo, Enrique; Souza, Thales R; Bayod, Javier; Barbosa de Las Casas, Estevam

    2017-11-01

    A three-dimensional foot finite element model with actual geometry and non-linear behavior of tendons is presented. The model is intended for analysis of the lower limb tendon forces effect in the inner foot structure. The geometry of the model was obtained from computational tomographies and magnetic resonance images. Tendon tissue was characterized with the first order Ogden material model based on experimental data from human foot tendons. Kinetic data was employed to set the load conditions. After model validation, a force sensitivity study of the five major foot extrinsic tendons was conducted to evaluate the function of each tendon. A synergic work of the inversion-eversion tendons was predicted. Pulling from a peroneus or tibialis tendon stressed the antagonist tendons while reducing the stress in the agonist. Similar paired action was predicted for the Achilles tendon with the tibialis anterior. This behavior explains the complex control motion performed by the foot. Furthermore, the stress state at the plantar fascia, the talocrural joint cartilage, the plantar soft tissue and the tendons were estimated in the early and late midstance phase of walking. These estimations will help in the understanding of the functional role of the extrinsic muscle-tendon-units in foot pronation-supination. Copyright © 2017 IPEM. Published by Elsevier Ltd. All rights reserved.

  9. Characterization of a complex near-surface structure using well logging and passive seismic measurements

    Science.gov (United States)

    Benjumea, Beatriz; Macau, Albert; Gabàs, Anna; Figueras, Sara

    2016-04-01

    We combine geophysical well logging and passive seismic measurements to characterize the near-surface geology of an area located in Hontomin, Burgos (Spain). This area has some near-surface challenges for a geophysical study. The irregular topography is characterized by limestone outcrops and unconsolidated sediments areas. Additionally, the near-surface geology includes an upper layer of pure limestones overlying marly limestones and marls (Upper Cretaceous). These materials lie on top of Low Cretaceous siliciclastic sediments (sandstones, clays, gravels). In any case, a layer with reduced velocity is expected. The geophysical data sets used in this study include sonic and gamma-ray logs at two boreholes and passive seismic measurements: three arrays and 224 seismic stations for applying the horizontal-to-vertical amplitude spectra ratio method (H/V). Well-logging data define two significant changes in the P-wave-velocity log within the Upper Cretaceous layer and one more at the Upper to Lower Cretaceous contact. This technique has also been used for refining the geological interpretation. The passive seismic measurements provide a map of sediment thickness with a maximum of around 40 m and shear-wave velocity profiles from the array technique. A comparison between seismic velocity coming from well logging and array measurements defines the resolution limits of the passive seismic techniques and helps it to be interpreted. This study shows how these low-cost techniques can provide useful information about near-surface complexity that could be used for designing a geophysical field survey or for seismic processing steps such as statics or imaging.

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

    Science.gov (United States)

    Nagata, Takahiro; Fukushi, Keisuke; Takahashi, Yoshio

    2009-04-15

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

  11. Mobility of major and trace elements in a coupled groundwater-surface water system: Merced River, CA

    Science.gov (United States)

    Wildman, R. A.; Domagalski, J. L.; Hering, J. G.

    2004-12-01

    Trace element transport in coupled surface water/groundwater systems is controlled not only by advective flow, but also by redox reactions that affect the partitioning of various elements between mobile and immobile phases. These processes have been examined in the context of a field project conducted by the U.S. Geological Survey (USGS) as part of the National Water-Quality Assessment (NAWQA) program. The Merced River flows out of Yosemite National Park and the Sierra Nevada foothills and into California's Central Valley, where it joins the San Joaquin River. Our field site is approximately twenty river kilometers from the confluence with the San Joaquin River. This deep alluvial plain has minimal topography. Agricultural development characterizes the land surrounding this reach of river; consequently, the hydrology is heavily influenced by irrigation. Riverbed groundwater samples were collected from ten wells aligned in two transects across the river located approximately 100 m apart. The wells were sampled from depths of 0.5 m, 1 m, and 3 m below the sediment-water interface. Groundwater flowpath samples were taken from wells positioned on a path perpendicular to the river and located 100 m, 500 m, and 1000 m from the river. The saturated groundwater system exists from 7 to 40 m below the surface and is confined below by a clay layer. Each well location samples from 3-5 depths in this surface aquifer. Samples were collected in December 2003, March-April, June-July, and October 2004. This served to provide an evenly-spaced sampling frequency over the course of a year, and also to allow observation of trends coinciding with the onset of winter, the spring runoff, and early and late summer irrigation. An initial survey of the elements in the riverbed samples was conducted using Inductively-Coupled Plasma Mass Spectrometry (ICP-MS). Elements for further study were selected based on variability in this survey, either with respect to depth or location, as well as to

  12. An evaluation of WRF's ability to reproduce the surface wind over complex terrain based on typical circulation patterns.

    NARCIS (Netherlands)

    Jiménez, P.A.; Dudhia, J.; González-Rouco, J.F.; Montávez, J.P.; Garcia-Bustamante, E.; Navarro, J.; Vilà-Guerau de Arellano, J.; Munoz-Roldán, A.

    2013-01-01

    [1] The performance of the Weather Research and Forecasting (WRF) model to reproduce the surface wind circulations over complex terrain is examined. The atmospheric evolution is simulated using two versions of the WRF model during an over 13¿year period (1992 to 2005) over a complex terrain region

  13. Surface rheological properties of liquid-liquid interfaces stabilized by protein fibrillar aggregates and protein-polysaccharide complexes

    NARCIS (Netherlands)

    Humblet-Hua, K.N.P.; Linden, van der E.; Sagis, L.M.C.

    2013-01-01

    In this study we have investigated the surface rheological properties of oil-water interfaces stabilized by fibrils from lysozyme (long and semi-flexible and short and rigid ones), fibrils from ovalbumin (short and semi-flexible), lysozyme-pectin complexes, or ovalbumin-pectin complexes. We have

  14. Behaviour at the indicator scale of the elements Zr, Hf and 104, Nb,Ta and Pa (105) in very complexation media; Comportement a l`echelle des indicateurs des elements Zr, Hf, et 104, Nb, Ta, et Pa (105) en milieux tres complexants

    Energy Technology Data Exchange (ETDEWEB)

    Monroy Guzman, F. [Institut de Physique Nucleaire, CNRS - IN2P3 Universite Paris Sud, 91406 Orsay Cedex (France)

    1997-12-31

    In order to determine the chemical properties of the trans-actinide elements of Z = 104 and 105 in aqueous solutions we studied their behaviour to ion exchange resin in different complex media. Due to the very short lifetimes (some tens of seconds) et to the low yield of these elements (a few atoms per irradiation hour) only very fast radiochemical techniques can be used. These severe constraints impose comparative studies of these elements with their most likely homologues to be carried out. The corresponding homologues were the elements of group 4 (Zr and Hf) for the element 104 and the elements of group 5 (Nb and Ta) and also Pa for the element 105. The complexation properties of the elements at indicator scale were determined in the media of HF, NH{sub 4}/HClO{sub 4}, NH{sub 4}SCN/HClO{sub 4}, NH{sub 4}SCN/HF and HCl/HF by ion exchange chromatography. The studies in fluorides media allowed us to identify the complexes in solution and to explain the shape of the experimentally observed sorption curves. The decrease of sorption for higher acid concentration in case of HF/HCl medium was interpreted by formation of chloro-fluoro-complexes. In case of the mixture NH{sub 4}SCN/HF, the particularly pronounced anti-synergic effects were observed and discussed. At the same time studies of the Hf and Ta short-lived isotopes were carried out by means of the RACHEL facility operating by the Orsay Tandem accelerator. These realistic simulations allowed optimization of different production, transportation and separation stages of the trans-actinide elements. The two experiments of 104 element production showed that this element forms in HF very stable anionic complexes similarly to its homologues Zr and Hf. (authors). 181 refs.

  15. Behaviour at the indicator scale of the elements Zr, Hf and 104, Nb,Ta and Pa (105) in very complexation media; Comportement a l`echelle des indicateurs des elements Zr, Hf, et 104, Nb, Ta, et Pa (105) en milieux tres complexants

    Energy Technology Data Exchange (ETDEWEB)

    Monroy Guzman, F [Institut de Physique Nucleaire, CNRS - IN2P3 Universite Paris Sud, 91406 Orsay Cedex (France)

    1998-12-31

    In order to determine the chemical properties of the trans-actinide elements of Z = 104 and 105 in aqueous solutions we studied their behaviour to ion exchange resin in different complex media. Due to the very short lifetimes (some tens of seconds) et to the low yield of these elements (a few atoms per irradiation hour) only very fast radiochemical techniques can be used. These severe constraints impose comparative studies of these elements with their most likely homologues to be carried out. The corresponding homologues were the elements of group 4 (Zr and Hf) for the element 104 and the elements of group 5 (Nb and Ta) and also Pa for the element 105. The complexation properties of the elements at indicator scale were determined in the media of HF, NH{sub 4}/HClO{sub 4}, NH{sub 4}SCN/HClO{sub 4}, NH{sub 4}SCN/HF and HCl/HF by ion exchange chromatography. The studies in fluorides media allowed us to identify the complexes in solution and to explain the shape of the experimentally observed sorption curves. The decrease of sorption for higher acid concentration in case of HF/HCl medium was interpreted by formation of chloro-fluoro-complexes. In case of the mixture NH{sub 4}SCN/HF, the particularly pronounced anti-synergic effects were observed and discussed. At the same time studies of the Hf and Ta short-lived isotopes were carried out by means of the RACHEL facility operating by the Orsay Tandem accelerator. These realistic simulations allowed optimization of different production, transportation and separation stages of the trans-actinide elements. The two experiments of 104 element production showed that this element forms in HF very stable anionic complexes similarly to its homologues Zr and Hf. (authors). 181 refs.

  16. Acidic surface functional groups and mineral elements in Lakra coal (Sindh, Pakistan)

    International Nuclear Information System (INIS)

    Saeed, K.; Ishaq, M.; Ahjmad, I.; Shakirullah, M.; Haider, S.

    2010-01-01

    Surface acidity of virgin coal (Lakra Sindh, Pakistan) and variously extracted/leached coal samples with HNO/sub 3/ NaOH, and KMnO/sub 4/, were investigated by aqueous potentiometric titration employing KOH as a titrant. The titration curve of virgin coal showed that its surface might contain carboxylic, carbonyl, phenolic and other weak acidic functional groups such as enols and C-H bond. The titration curves of leached coal samples showed inflections at pH 4-11, being not similar the inflections of carboxylic groups. This inflection might be given by functional groups like CO/sub 2/, phenolic, enols and C-H. Mineral matter such as Fe, K, Zn, Mn and Ni were determined in the ash of coal by atomic absorption spectrophotometer and was found that Fe (3104 micro g/g) in the highest and Ni (36.05 micro g/g) in the lowest quantity is present in virgin coal sample. (author)

  17. Sediment studies at Bikini Atoll part 2. inventories of transuranium elements in surface sediments

    Energy Technology Data Exchange (ETDEWEB)

    Noshkin, V.E.; Eagle, R.J.; Wong, K.M.; Robison, W.L.

    1997-10-01

    This is the second of three reports on Bikini sediment studies, which discusses the concentrations and inventories of {sup 241}Am and {sup 239+240}Pu in sediments from the lagoon. Surface sediment samples were collected from 87 locations over the entire lagoon at Bikini Atoll during 1979. The collections were made to map the distribution of long-lived radionuclides associated with the bottom material and to show what modifications occurred in the composition of the sediment as a result of the testing program. Present inventories for {sup 241}Am and {sup 239+240}Pu in the surface 2 cm of sediment are estimated to be 14 and 17 TBq, respectively. These values are estimated to represent only 14% of the total inventory in the sediment column. Sediment inventories of {sup 239+240}Pu and {sup 241}Am are changing only slowly with time through chemical- physical processes that continuously mobilize small amounts of the transuranics to the water column. The lowest concentrations and inventories are associated with deposits logoonward of the eastern reef.

  18. How reliable are environmental data on 'orphan' elements? The case of bismuth concentrations in surface waters.

    Science.gov (United States)

    Filella, Montserrat

    2010-01-01

    Like all elements of the periodic table, bismuth is ubiquitously distributed throughout the environment as a result of natural processes and human activities. It is present as Bi(III) in environmental, biological and geochemical samples. Although bismuth and its compounds are considered to be non-toxic to humans, its increasing use as a replacement for lead has highlighted how little is known about its environmental and ecotoxicological behaviour. In this first critical review paper on the existing information on bismuth occurrence in natural waters, 125 papers on fresh and marine waters have been collated. Although the initial objective of this study was to establish the range of the typical concentrations of total dissolved bismuth in natural waters, this proved impossible to achieve due to the wide, and hitherto unexplained, dispersion of published data. Since analytical limitations might be one of the reasons underlying value dispersion, new analytical methods published since 2000--intended to be applied to natural waters--have also been reviewed. Disappointingly, the detection limits of the bulk of them are well above those required; they are thus of limited usefulness. Analysis of the existing information on bismuth in secondary references (i.e., books, review chapters) and on its chemical speciation in seawater revealed that the uncritical reproduction of old data is a widespread practice.

  19. Elemental sulfur and thiosulfate disproportionation by Desulfocapsa sulfoexigens sp. nov., a new anaerobic bacterium isolated from marine surface sediment

    DEFF Research Database (Denmark)

    Finster, Kai; Liesack, Werner; Thamdrup, Bo

    1998-01-01

    A mesophilic, anaerobic, gram-negative bacterium, strain SB164P1, was enriched and isolated from oxidized marine surface sediment with elemental sulfur as the sole energy substrate in the presence of ferrihydrite. Elemental sulfur was disproportionated to hydrogen sulfide and sulfate. Growth was ...

  20. To address surface reaction network complexity using scaling relations machine learning and DFT calculations

    International Nuclear Information System (INIS)

    Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas; Nørskov, Jens K.

    2017-01-01

    Surface reaction networks involving hydrocarbons exhibit enormous complexity with thousands of species and reactions for all but the very simplest of chemistries. We present a framework for optimization under uncertainty for heterogeneous catalysis reaction networks using surrogate models that are trained on the fly. The surrogate model is constructed by teaching a Gaussian process adsorption energies based on group additivity fingerprints, combined with transition-state scaling relations and a simple classifier for determining the rate-limiting step. The surrogate model is iteratively used to predict the most important reaction step to be calculated explicitly with computationally demanding electronic structure theory. Applying these methods to the reaction of syngas on rhodium(111), we identify the most likely reaction mechanism. Lastly, propagating uncertainty throughout this process yields the likelihood that the final mechanism is complete given measurements on only a subset of the entire network and uncertainty in the underlying density functional theory calculations.

  1. Areal Measurements of Ozone, Water, and Heat Fluxes Over Land With Different Surface Complexity, Using Aircraft

    International Nuclear Information System (INIS)

    Hicks, Bruce B.

    2001-01-01

    Contemporary models addressing issues of air quality and/or atmospheric deposition continue to exploit air-surface exchange formulations originating from single-tower studies. In reality,these expressions describe situations that are rare in the real world - nearly flat and spatially homogeneous. There have been several theoretical suggestions about how to extend from single-point understanding to areal descriptions, but so far the capability to address the problem experimentally has been limited. In recent years, however, developments in sensing technology have permitted adaptation of eddy-correlation methods to low-flying aircraft in a far more cost-effective manner than previously. A series of field experiments has been conducted, ranging from flat farmland to rolling countryside, employing a recently modified research aircraft operated by the US NationalOceanic and Atmospheric Administration (NOAA). The results demonstrate the complexity of the spatial heterogeneity question,especially for pollutants (ozone in particular). In general, the uncertainty associated with the adoption of any single-point formulation when describing areal averages is likely to be in the range 10% to 40%. In the case of sensible and latent heat fluxes, the overall behavior is controlled by the amount of energy available. For pollutant deposition, there is no constraint equivalent to the net radiation limitation on convective heat exchange. Consequently, dry deposition rates and air-surface exchange of trace gases in general are especially vulnerable to errors in spatial extrapolation. The results indicate that the susceptibility of dry deposition formulations to terrain complexity depends on the deposition velocity itself. For readily transferred pollutants (such as HNO 3 ), a factor of two error could be involved

  2. Modeling uranium(VI) adsorption onto montmorillonite under varying carbonate concentrations: A surface complexation model accounting for the spillover effect on surface potential

    Science.gov (United States)

    Tournassat, C.; Tinnacher, R. M.; Grangeon, S.; Davis, J. A.

    2018-01-01

    The prediction of U(VI) adsorption onto montmorillonite clay is confounded by the complexities of: (1) the montmorillonite structure in terms of adsorption sites on basal and edge surfaces, and the complex interactions between the electrical double layers at these surfaces, and (2) U(VI) solution speciation, which can include cationic, anionic and neutral species. Previous U(VI)-montmorillonite adsorption and modeling studies have typically expanded classical surface complexation modeling approaches, initially developed for simple oxides, to include both cation exchange and surface complexation reactions. However, previous models have not taken into account the unique characteristics of electrostatic surface potentials that occur at montmorillonite edge sites, where the electrostatic surface potential of basal plane cation exchange sites influences the surface potential of neighboring edge sites ('spillover' effect). A series of U(VI) - Na-montmorillonite batch adsorption experiments was conducted as a function of pH, with variable U(VI), Ca, and dissolved carbonate concentrations. Based on the experimental data, a new type of surface complexation model (SCM) was developed for montmorillonite, that specifically accounts for the spillover effect using the edge surface speciation model by Tournassat et al. (2016a). The SCM allows for a prediction of U(VI) adsorption under varying chemical conditions with a minimum number of fitting parameters, not only for our own experimental results, but also for a number of published data sets. The model agreed well with many of these datasets without introducing a second site type or including the formation of ternary U(VI)-carbonato surface complexes. The model predictions were greatly impacted by utilizing analytical measurements of dissolved inorganic carbon (DIC) concentrations in individual sample solutions rather than assuming solution equilibration with a specific partial pressure of CO2, even when the gas phase was

  3. Diazonium salt derivatives of osmium bipyridine complexes: Electrochemical grafting and characterisation of modified surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Garrett, David J. [MacDiarmid Institute for Advanced Materials and Nanotechnology, Department of Chemistry, University of Canterbury, Private Bag 4800, Christchurch (New Zealand); Jenkins, Peter [School of Chemistry, National University of Ireland, Galway (Ireland); Polson, Matthew I.J. [Department of Chemistry, University of Canterbury, Private Bag 4800, Christchurch (New Zealand); Leech, Donal [School of Chemistry, National University of Ireland, Galway (Ireland); Baronian, Keith H.R. [School of Biological Sciences, University of Canterbury, Private Bag 4800, Christchurch (New Zealand); Downard, Alison J., E-mail: alison.downard@canterbury.ac.n [MacDiarmid Institute for Advanced Materials and Nanotechnology, Department of Chemistry, University of Canterbury, Private Bag 4800, Christchurch (New Zealand)

    2011-02-01

    Osmium bipyridine complexes were directly grafted to carbon electrodes through electroreduction of the diazonium salts [Os(bpy-ph-N{sub 2}{sup +}){sub 3}](PF{sub 6}){sub 5} (1) and [Os(bpy-ph-N{sub 2}{sup +}){sub 2}Cl{sub 2}](PF{sub 6}){sub 2} (2). Growth of the films was not self-limiting as is usually found for grafting from diazonium salts. It appears that electron hopping through the bipyridine ligands of the immobilised complexes enables film growth to continue at a constant rate during grafting by potential cycling. The surface concentrations of deposited films were measured electrochemically and the film thicknesses were measured by depth-profiling using the atomic force microscope. Films up to 42 nm thick were prepared with no evidence for slowing of film growth. The grafted films exhibited high stability when repetitively cycled through the Os{sup 2+/3+} couple and electron transfer rate constants of 11.4 s{sup -1} and 35.4 s{sup -1} were measured in ACN and PBS, respectively, for the Os{sup 2+/3+} couple of the film grafted from 1.

  4. Diazonium salt derivatives of osmium bipyridine complexes: Electrochemical grafting and characterisation of modified surfaces

    International Nuclear Information System (INIS)

    Garrett, David J.; Jenkins, Peter; Polson, Matthew I.J.; Leech, Donal; Baronian, Keith H.R.; Downard, Alison J.

    2011-01-01

    Osmium bipyridine complexes were directly grafted to carbon electrodes through electroreduction of the diazonium salts [Os(bpy-ph-N 2 + ) 3 ](PF 6 ) 5 (1) and [Os(bpy-ph-N 2 + ) 2 Cl 2 ](PF 6 ) 2 (2). Growth of the films was not self-limiting as is usually found for grafting from diazonium salts. It appears that electron hopping through the bipyridine ligands of the immobilised complexes enables film growth to continue at a constant rate during grafting by potential cycling. The surface concentrations of deposited films were measured electrochemically and the film thicknesses were measured by depth-profiling using the atomic force microscope. Films up to 42 nm thick were prepared with no evidence for slowing of film growth. The grafted films exhibited high stability when repetitively cycled through the Os 2+/3+ couple and electron transfer rate constants of 11.4 s -1 and 35.4 s -1 were measured in ACN and PBS, respectively, for the Os 2+/3+ couple of the film grafted from 1.

  5. Using Google Earth Surface Metrics to Predict Plant Species Richness in a Complex Landscape

    Directory of Open Access Journals (Sweden)

    Sebastián Block

    2016-10-01

    Full Text Available Google Earth provides a freely available, global mosaic of high-resolution imagery from different sensors that has become popular in environmental and ecological studies. However, such imagery lacks the near-infrared band often used in studying vegetation, thus its potential for estimating vegetation properties remains unclear. In this study, we assess the potential of Google Earth imagery to describe and predict vegetation attributes. Further, we compare it to the potential of SPOT imagery, which has additional spectral information. We measured basal area, vegetation height, crown cover, density of individuals, and species richness in 60 plots in the oak forests of a complex volcanic landscape in central Mexico. We modelled each vegetation attribute as a function of surface metrics derived from Google Earth and SPOT images, and selected the best-supported linear models from each source. Total species richness was the best-described and predicted variable: the best Google Earth-based model explained nearly as much variation in species richness as its SPOT counterpart (R2 = 0.44 and 0.51, respectively. However, Google Earth metrics emerged as poor predictors of all remaining vegetation attributes, whilst SPOT metrics showed potential for predicting vegetation height. We conclude that Google Earth imagery can be used to estimate species richness in complex landscapes. As it is freely available, Google Earth can broaden the use of remote sensing by researchers and managers in low-income tropical countries where most biodiversity hotspots are found.

  6. B lymphocytes confer immune tolerance via cell surface GARP-TGF-β complex.

    Science.gov (United States)

    Wallace, Caroline H; Wu, Bill X; Salem, Mohammad; Ansa-Addo, Ephraim A; Metelli, Alessandra; Sun, Shaoli; Gilkeson, Gary; Shlomchik, Mark J; Liu, Bei; Li, Zihai

    2018-04-05

    GARP, a cell surface docking receptor for binding and activating latent TGF-β, is highly expressed by platelets and activated Tregs. While GARP is implicated in immune invasion in cancer, the roles of the GARP-TGF-β axis in systemic autoimmune diseases are unknown. Although B cells do not express GARP at baseline, we found that the GARP-TGF-β complex is induced on activated human and mouse B cells by ligands for multiple TLRs, including TLR4, TLR7, and TLR9. GARP overexpression on B cells inhibited their proliferation, induced IgA class-switching, and dampened T cell-independent antibody production. In contrast, B cell-specific deletion of GARP-encoding gene Lrrc32 in mice led to development of systemic autoimmune diseases spontaneously as well as worsening of pristane-induced lupus-like disease. Canonical TGF-β signaling more readily upregulates GARP in Peyer patch B cells than in splenic B cells. Furthermore, we demonstrated that B cells are required for the induction of oral tolerance of T cell-dependent antigens via GARP. Our studies reveal for the first time to our knowledge that cell surface GARP-TGF-β is an important checkpoint for regulating B cell peripheral tolerance, highlighting a mechanism of autoimmune disease pathogenesis.

  7. Dynamics of Defects and Dopants in Complex Systems: Si and Oxide Surfaces and Interfaces

    Science.gov (United States)

    Kirichenko, Taras; Yu, Decai; Banarjee, Sanjay; Hwang, Gyeong

    2004-10-01

    Fabrication of forthcoming nanometer scale electronic devices faces many difficulties including formation of extremely shallow and highly doped junctions. At present, ultra-low-energy ion implantation followed by high-temperature thermal annealing is most widely used to fabricate such ultra-shallow junctions. In the process, a great challenge lies in achieving precise control of redistribution and electrical activation of dopant impurities. Native defects (such as vacancies and interstitials) generated during implantation are known to be mainly responsible for the TED and also influence significantly the electrical activation/deactivation. Defect-dopant dynamics is rather well understood in crystalline Si and SiO2. However, little is known about their diffusion and annihilation (or precipitation) at the surfaces and interfaces, despite its growing importance in determining junction profiles as device dimensions get smaller. In this talk, we will present our density functional theory calculation results on the atomic and electronic structure and dynamical behavior of native defects and dopant-defect complexes in disordered/strained Si and oxide systems, such as i) clean and absorbent-modified Si(100) surface and subsurface layers, ii) amorphous-crystalline Si interfaces and iii) amorphous SiO2/Si interfaces. The fundamental understanding and data is essential in developing a comprehensive kinetic model for junction formation, which would contribute greatly in improving current process technologies.

  8. Nitric oxide reduction in coal combustion: role of char surface complexes in heterogeneous reactions

    Energy Technology Data Exchange (ETDEWEB)

    Arenillas, A.; Rubiera, F.; Pis, J.J. [Instituto Nacional del Carbon, CSIC, Oviedo (Spain)

    2002-12-15

    Nitrogen oxides are one of the major environmental problems arising from fossil fuel combustion. Coal char is relatively rich in nitrogen, and so this is an important source of nitrogen oxides during coal combustion. However, due to its carbonaceous nature, char can also reduce NO through heterogeneous reduction. The objectives of this work were on one hand to compare NO emissions from coal combustion in two different types of equipment and on the other hand to study the influence of char surface chemistry on NO reduction. A series of combustion tests were carried out in two different scale devices: a thermogravimetric analyzer coupled to a mass spectrometer and an FTIR (TG-MS-FTIR) and a fluidized bed reactor with on-line battery of analyzers. According to the results obtained, it can be said that the TG-MS-FTIR system provides valuable information about NO heterogeneous reduction and it can give good trends of the behaviour in other combustion equipments, i.e. fluidized bed combustors. It has been also pointed out that NO-char interaction depends to a large extent on temperature. In the low-temperature range NO heterogeneous reduction seems to be controlled by the evolution of surface complexes. In the high-temperature range a different mechanism is involved in NO heterogeneous reduction, the nature of the carbon matrix being a key factor. 27 refs., 6 figs., 1 tab.

  9. Complexity and Productivity Differentiation Models of Metallogenic Indicator Elements in Rocks and Supergene Media Around Daijiazhuang Pb–Zn Deposit in Dangchang County, Gansu Province

    International Nuclear Information System (INIS)

    He, Jin-zhong; Yao, Shu-zhen; Zhang, Zhong-ping; You, Guan-jin

    2013-01-01

    With the help of complexity indices, we quantitatively studied multifractals, frequency distributions, and linear and nonlinear characteristics of geochemical data for exploration of the Daijiazhuang Pb–Zn deposit. Furthermore, we derived productivity differentiation models of elements from thermodynamics and self-organized criticality of metallogenic systems. With respect to frequency distributions and multifractals, only Zn in rocks and most elements except Sb in secondary media, which had been derived mainly from weathering and alluviation, exhibit nonlinear distributions. The relations of productivity to concentrations of metallogenic elements and paragenic elements in rocks and those of elements strongly leached in secondary media can be seen as linear addition of exponential functions with a characteristic weak chaos. The relations of associated elements such as Mo, Sb, and Hg in rocks and other elements in secondary media can be expressed as an exponential function, and the relations of one-phase self-organized geological or metallogenic processes can be represented by a power function, each representing secondary chaos or strong chaos. For secondary media, exploration data of most elements should be processed using nonlinear mathematical methods or should be transformed to linear distributions before processing using linear mathematical methods.

  10. Molecular Studies of Complex Soil Organic Matter Interactions with Metal Ions and Mineral Surfaces using Classical Molecular Dynamics and Quantum Chemistry Methods

    Science.gov (United States)

    Andersen, A.; Govind, N.; Laskin, A.

    2017-12-01

    Mineral surfaces have been implicated as potential protectors of soil organic matter (SOM) against decomposition and ultimate mineralization to small molecules which can provide nutrients for plants and soil microbes and can also contribute to the Earth's elemental cycles. SOM is a complex mixture of organic molecules of biological origin at varying degrees of decomposition and can, itself, self-assemble in such a way as to expose some biomolecule types to biotic and abiotic attack while protecting other biomolecule types. The organization of SOM and SOM with mineral surfaces and solvated metal ions is driven by an interplay of van der Waals and electrostatic interactions leading to partitioning of hydrophilic (e.g. sugars) and hydrophobic (e.g., lipids) SOM components that can be bridged with amphiphilic molecules (e.g., proteins). Classical molecular dynamics simulations can shed light on assemblies of organic molecules alone or complexation with mineral surfaces. The role of chemical reactions is also an important consideration in potential chemical changes of the organic species such as oxidation/reduction, degradation, chemisorption to mineral surfaces, and complexation with solvated metal ions to form organometallic systems. For the study of chemical reactivity, quantum chemistry methods can be employed and combined with structural insight provided by classical MD simulations. Moreover, quantum chemistry can also simulate spectroscopic signatures based on chemical structure and is a valuable tool in interpreting spectra from, notably, x-ray absorption spectroscopy (XAS). In this presentation, we will discuss our classical MD and quantum chemistry findings on a model SOM system interacting with mineral surfaces and solvated metal ions.

  11. Distribution of Some Geochemical Elements in the Surface Sediment of Kerteh Mangrove Forest, Terengganu, Malaysia

    International Nuclear Information System (INIS)

    Kamaruzzaman Yunus; Ong Meng Chuan

    2008-01-01

    Surface sediments collected from two transects (30 sampling points) in the Kerteh mangrove forest had been analyzed for Co, Cu, Pb, Zn and Cr concentrations with the Inductively Coupled Plasma-Mass Spectrometry (ICP-MS). The average concentration of Co was 8.91±1.89 μg/ g dry weight, Cu was 29.0±12.8 μg/ g dry weight, Pb was 11.7±6.85 μg/ g dry weight, Zn was 22.3±13.7 μg/ g dry weight and Cr was 13.2±9.07 μg/ g dry weight. Their concentrations are significantly higher near the front mangrove and decline as the sampling points of each transect near the back mangrove area. The calculated enrichment factors (EF) obtained for Zn and Cr can be considered to have the terigeneous in sources while Co, Cu and Pb, which had slightly higher value, were probably influenced by anthropogenic input. (author)

  12. Engineering yeast consortia for surface-display of complex cellulosome structures

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Wilfred [University of Delaware

    2014-03-31

    As our society marches toward a more technologically advanced future, energy and environmental sustainability are some of the most challenging problems we face today. Biomass is one of the most abundant renewable-feedstock for sustainable production of biofuels. However, the main technological obstacle to more widespread uses of this resource is the lack of low-cost technologies to overcome the recalcitrant nature of the cellulosic structure, especially the hydrolysis step on highly ordered celluloses. In this proposal, we successfully engineered several efficient and inexpensive whole-cell biocatalysts in an effort to produce economically compatible and sustainable biofuels, namely cellulosic ethanol. Our approach was to display of a highly efficient cellulolytic enzyme complex, named cellulosome, on the surface of a historical ethanol producer Saccharomyces cerevisiae for the simultaneous and synergistic saccharification and fermentation of cellulose to ethanol. We first demonstrated the feasibility of assembling a mini-cellulosome by incubating E. coli lysates expressing three different cellulases. Resting cells displaying mini-cellulosomes produced 4-fold more ethanol from phosphoric acid-swollen cellulose (PASC) than cultures with only added enzymes. The flexibility to assemble the mini-cellulosome structure was further demonstrated using a synthetic yeast consortium through intracellular complementation. Direct ethanol production from PASC was demonstrated with resting cell cultures. To create a microorganism suitable for a more cost-effective process, called consolidated bioprocessing (CBP), a synthetic consortium capable of displaying mini-cellulosomes on the cell surface via intercellular complementation was created. To further improve the efficiency, a new adaptive strategy of employing anchoring and adaptor scaffoldins to amplify the number of enzymatic subunits was developed, resulting in the creation of an artificial tetravalent cellulosome on the

  13. Light rare earth element systematics as a tool for investigating the petrogenesis of phoscorite-carbonatite associations, as exemplified by the Phalaborwa Complex, South Africa

    Science.gov (United States)

    Milani, Lorenzo; Bolhar, Robert; Frei, Dirk; Harlov, Daniel E.; Samuel, Vinod O.

    2017-12-01

    In-situ trace element analyses of fluorapatite, calcite, dolomite, olivine, and phlogopite have been undertaken on representative phoscorite and carbonatite rocks of the Palaeoproterozoic Phalaborwa Complex. Textural and compositional characterization reveals uniformity of fluorapatite and calcite among most of the intrusions, and seems to favor a common genetic origin for the phoscorite-carbonatite association. Representing major repositories for rare earth elements (REE), fluorapatite and calcite exhibit tightly correlated light REE (LREE) abundances, suggesting that partitioning of LREE into these rock forming minerals was principally controlled by simple igneous differentiation. However, light rare earth element distribution in apatite and calcite cannot be adequately explained by equilibrium and fractional crystallization and instead favors a complex crystallization history involving mixing of compositionally distinct magma batches, in agreement with previously reported mineral isotope variability that requires open-system behaviour.

  14. Functional Elements on SIRPα IgV domain Mediate Cell Surface Binding to CD47

    Science.gov (United States)

    Liu, Yuan; Tong, Qiao; Zhou, Yubin; Lee, Hsiau-Wei; Yang, Jenny J.; Bühring, Hans-Jörg; Chen, Yi-Tien; Ha, Binh; Chen, Celia X-J.; Zen, Ke

    2007-01-01

    Summary SIRPα and SIRPβ1, the two major isoforms of the signal regulatory protein (SIRP) family, are co-expressed in human leukocytes but mediate distinct extracellular binding interactions and divergent cell signaling responses. Previous studies have demonstrated that binding of SIRPα with CD47, another important cell surface molecule, through the extracellular IgV domain regulates important leukocyte functions including macrophage recognition, leukocyte adhesion and transmigration. Although SIRPβ1 shares highly homologous extracellular IgV structure with SIRPα, it does not bind to CD47. In this study, we defined key amino acid residues exclusively expressing in the IgV domain of SIRPα, but not SIRPβ1, which determine the extracellular binding interaction of SIRPα to CD47. These key residues include Gln67, a small hydrophobic amino acid (Ala or Val) at the 57th position and Met102. We found that Gln67 and Ala/Val57 are critical. Mutation of either of these residues abates SIRPα directly binding to CD47. Functional cell adhesion and leukocyte transmigration assays further demonstrated central roles of Gln67 and Ala/Val57 in SIRPα extracellular binding mediated cell interactions and cell migration. Another SIRPα-specific residue, Met102, appears to assist SIRPα IgV binding through Gln67 and Ala/Val57. An essential role of these amino acids in SIRPα binding to CD47 was further confirmed by introducing these residues into the SIRPβ1 IgV domain, which dramatically converts SIRPβ1 into a CD47-binding molecule. Our results thus revealed the molecular basis by which SIRPα selectively binds to CD47 and shed new light into the structural mechanisms of SIRP isoform mediated distinctive extracellular interactions and cellular responses. PMID:17070842

  15. Functional elements on SIRPalpha IgV domain mediate cell surface binding to CD47.

    Science.gov (United States)

    Liu, Yuan; Tong, Qiao; Zhou, Yubin; Lee, Hsiau-Wei; Yang, Jenny J; Bühring, Hans-Jörg; Chen, Yi-Tien; Ha, Binh; Chen, Celia X-J; Yang, Yang; Zen, Ke

    2007-01-19

    SIRPalpha and SIRPbeta1, the two major isoforms of the signal regulatory protein (SIRP) family, are co-expressed in human leukocytes but mediate distinct extracellular binding interactions and divergent cell signaling responses. Previous studies have demonstrated that binding of SIRPalpha with CD47, another important cell surface molecule, through the extracellular IgV domain regulates important leukocyte functions including macrophage recognition, leukocyte adhesion and transmigration. Although SIRPbeta1 shares highly homologous extracellular IgV structure with SIRPalpha, it does not bind to CD47. Here, we defined key amino acid residues exclusively expressing in the IgV domain of SIRPalpha, but not SIRPbeta1, which determine the extracellular binding interaction of SIRPalpha to CD47. These key residues include Gln67, a small hydrophobic amino acid (Ala or Val) at the 57th position and Met102. We found that Gln67 and Ala/Val57 are critical. Mutation of either of these residues abates SIRPalpha directly binding to CD47. Functional cell adhesion and leukocyte transmigration assays further demonstrated central roles of Gln67 and Ala/Val57 in SIRPalpha extracellular binding mediated cell interactions and cell migration. Another SIRPalpha-specific residue, Met102, appears to assist SIRPalpha IgV binding through Gln67 and Ala/Val57. An essential role of these amino acid residues in SIRPalpha binding to CD47 was further confirmed by introducing these residues into the SIRPbeta1 IgV domain, which dramatically converts SIRPbeta1 into a CD47-binding molecule. Our results thus revealed the molecular basis by which SIRPalpha binds to CD47 and shed new light into the structural mechanisms of SIRP isoform mediated distinctive extracellular interactions and cellular responses.

  16. Behavior of new complexes of tetrakis(4-methoxylphenyl)porphyrin with heavy rare earth elements in reversed-phase high performance liquid chromatography.

    Science.gov (United States)

    Zhang, Jun-Feng; Wang, Hong; Hou, An-Xin; Wang, Chang-Fa; Zhang, Hua-Shan

    2004-08-01

    An HPLC method has been developed for the separation of new complexes of tetrakis(4-methoxylphenyl)porphyrin (TMOPP) with four heavy rare earth elements (RE = Y, Er, Tm, and Yb). The function of amine and acid in the mobile phase has been investigated and a reasonable explanation is presented. Successful separation of the RE-TMOPP-Cl complexes is accomplished in 10 min with a mobile phase consisting of methanol-water-acetic acid-triethanolamine. The detection limits (S/N= 3) for the four complexes are 0.01 microg/mL. This method is rapid, sensitive, and simple.

  17. An AP endonuclease 1-DNA polymerase beta complex: theoretical prediction of interacting surfaces.

    Directory of Open Access Journals (Sweden)

    Alexej Abyzov

    2008-04-01

    Full Text Available Abasic (AP sites in DNA arise through both endogenous and exogenous mechanisms. Since AP sites can prevent replication and transcription, the cell contains systems for their identification and repair. AP endonuclease (APEX1 cleaves the phosphodiester backbone 5' to the AP site. The cleavage, a key step in the base excision repair pathway, is followed by nucleotide insertion and removal of the downstream deoxyribose moiety, performed most often by DNA polymerase beta (pol-beta. While yeast two-hybrid studies and electrophoretic mobility shift assays provide evidence for interaction of APEX1 and pol-beta, the specifics remain obscure. We describe a theoretical study designed to predict detailed interacting surfaces between APEX1 and pol-beta based on published co-crystal structures of each enzyme bound to DNA. Several potentially interacting complexes were identified by sliding the protein molecules along DNA: two with pol-beta located downstream of APEX1 (3' to the damaged site and three with pol-beta located upstream of APEX1 (5' to the damaged site. Molecular dynamics (MD simulations, ensuring geometrical complementarity of interfaces, enabled us to predict interacting residues and calculate binding energies, which in two cases were sufficient (approximately -10.0 kcal/mol to form a stable complex and in one case a weakly interacting complex. Analysis of interface behavior during MD simulation and visual inspection of interfaces allowed us to conclude that complexes with pol-beta at the 3'-side of APEX1 are those most likely to occur in vivo. Additional multiple sequence analyses of APEX1 and pol-beta in related organisms identified a set of correlated mutations of specific residues at the predicted interfaces. Based on these results, we propose that pol-beta in the open or closed conformation interacts and makes a stable interface with APEX1 bound to a cleaved abasic site on the 3' side. The method described here can be used for analysis in

  18. First principles study of elemental mercury (Hg0) adsorption on low index CoMnO3 surfaces

    International Nuclear Information System (INIS)

    Ji, Wenchao; Su, Pingru; Tang, Qingli; Cheng, Zhiwen; Shen, Zhemin; Fan, Maohong

    2017-01-01

    Highlights: • Hg 0 adsorption on low index CoMnO 3 surface was predicted by DFT method. • Hg 0 is adsorbed on the CoMnO 3 surface with chemisorption interaction. • Hg 0 has highest adsorption energy on CoMnO 3 (1 0 0) surface with Hg-Mn mechanism. • The electron transfer of Hg 0 has positive relationship with adsorption energy. - Abstract: The density functional theory (DFT) is applied to predict elemental mercury (Hg 0 ) adsorption on CoMnO 3 surface for the first time. GGA/PBE functional were selected to determine the potential Hg 0 capture mechanisms. The results show that Hg 0 has good affinity with CoMnO 3 surfaces with chemical adsorption. The adsorption energy of Hg 0 -CoMnO 3 (1 0 0), Hg 0 -CoMnO 3 (1 0 1) and Hg 0 -CoMnO 3 (1 1 0) are −85.225, −72.305 and −70.729 kJ/mol, respectively. The Hg-Mn and Hg-Co mechanisms were revealed on low index surfaces. Hg 0 was oxidized to its valence state of 0.236 on Mn site in CoMnO 3 (1 0 0) surface. The Hg-Co interaction mechanism occurred on Hg 0 -CoMnO 3 (1 0 1) and Hg 0 -CoMnO 3 (1 1 0) with 0.209e − and 0.189e − transformation, respectively. The PDOS analysis shows that Hg-Mn interaction depends on the hybridization of Hg(s- and d-orbitals) and Mn (s-, p- and d- orbitals). However, Hg-Co interaction stems from s- and d- orbitals of Hg, which only overlapping with d- and p- orbital of Co. Both the adsorption energy and electronic structure analysis indicated that CoMnO 3 catalyst performed excellent in Hg 0 oxidation. Exposing CoMnO 3 (1 0 0) is most favorable in Hg 0 control, which provides theoretical instruction on certain crystal plane synthesis in experiment.

  19. EXTRACTION AND QUANTITATIVE ANALYSIS OF ELEMENTAL SULFUR FROM SULFIDE MINERAL SURFACES BY HIGH-PERFORMANCE LIQUID CHROMATOGRAPHY. (R826189)

    Science.gov (United States)

    A simple method for the quantitative determination of elemental sulfur on oxidized sulfide minerals is described. Extraction of elemental sulfur in perchloroethylene and subsequent analysis with high-performance liquid chromatography were used to ascertain the total elemental ...

  20. Microstructure Optimization of Dual-Phase Steels Using a Representative Volume Element and a Response Surface Method: Parametric Study

    Science.gov (United States)

    Belgasam, Tarek M.; Zbib, Hussein M.

    2017-12-01

    Dual-phase (DP) steels have received widespread attention for their low density and high strength. This low density is of value to the automotive industry for the weight reduction it offers and the attendant fuel savings and emission reductions. Recent studies on developing DP steels showed that the combination of strength/ductility could be significantly improved when changing the volume fraction and grain size of phases in the microstructure depending on microstructure properties. Consequently, DP steel manufacturers are interested in predicting microstructure properties and in optimizing microstructure design. In this work, a microstructure-based approach using representative volume elements (RVEs) was developed. The approach examined the flow behavior of DP steels using virtual tension tests with an RVE to identify specific mechanical properties. Microstructures with varied martensite and ferrite grain sizes, martensite volume fractions, carbon content, and morphologies were studied in 3D RVE approaches. The effect of these microstructure parameters on a combination of strength/ductility of DP steels was examined numerically using the finite element method by implementing a dislocation density-based elastic-plastic constitutive model, and a Response surface methodology to determine the optimum conditions for a required combination of strength/ductility. The results from the numerical simulations are compared with experimental results found in the literature. The developed methodology proves to be a powerful tool for studying the effect and interaction of key microstructural parameters on strength and ductility and thus can be used to identify optimum microstructural conditions.

  1. MODELLING THE DELAMINATION FAILURE ALONG THE CFRP-CFST BEAM INTERACTION SURFACE USING DIFFERENT FINITE ELEMENT TECHNIQUES

    Directory of Open Access Journals (Sweden)

    AHMED W. AL-ZAND

    2017-01-01

    Full Text Available Nonlinear finite element (FE models are prepared to investigate the behaviour of concrete-filled steel tube (CFST beams strengthened by carbon fibre reinforced polymer (CFRP sheets. The beams are strengthened from the bottom side only by varied sheet lengths (full and partial beam lengths and then subjected to ultimate flexural loads. Three surface interaction techniques are used to implement the bonding behaviour between the steel tube and the CFRP sheet, namely, full tie interaction (TI, cohesive element (CE and cohesive behaviour (CB techniques using ABAQUS software. Results of the comparison between the FE analysis and existing experimental study confirm that the FE models with the TI technique could be applicable for beams strengthened by CFRP sheets with a full wrapping length; the technique could not accurately implement the CFRP delamination failure, which occurred for beams with a partial wrapping length. Meanwhile, the FE models with the CE and CB techniques are applicable in the implementation of both CFRP failures (rapture and delamination for both full and partial wrapping lengths, respectively. Where, the ultimate loads' ratios achieved by the FE models using TI, CE and CB techniques about 1.122, 1.047 and 1.045, respectively, comparing to the results of existing experimental tests.

  2. Elemental sulfur and thiosulfate disproportionation by Desulfocapsa sulfoexigens sp. nov., a new anaerobic bacterium isolated from marine surface sediment.

    Science.gov (United States)

    Finster, K; Liesack, W; Thamdrup, B

    1998-01-01

    A mesophilic, anaerobic, gram-negative bacterium, strain SB164P1, was enriched and isolated from oxidized marine surface sediment with elemental sulfur as the sole energy substrate in the presence of ferrihydrite. Elemental sulfur was disproportionated to hydrogen sulfide and sulfate. Growth was observed exclusively in the presence of a hydrogen sulfide scavenger, e.g., ferrihydrite. In the absence of a scavenger, sulfide and sulfate production were observed but no growth occurred. Strain SB164P1 grew also by disproportionation of thiosulfate and sulfite. With thiosulfate, the growth efficiency was higher in ferrihydrite-supplemented media than in media without ferrihydrite. Growth coupled to sulfate reduction was not observed. However, a slight sulfide production occurred in cultures incubated with formate and sulfate. Strain SB164P1 is the first bacterium described that grows chemolithoautotrophically exclusively by the disproportionation of inorganic sulfur compounds. Comparative 16S rDNA sequencing analysis placed strain SB164P1 into the delta subclass of the class Proteobacteria. Its closest relative is Desulfocapsa thiozymogenes, and slightly more distantly related are Desulfofustis glycolicus and Desulforhopalus vacuolatus. This phylogenetic cluster of organisms, together with members of the genus Desulfobulbus, forms one of the main lines of descent within the delta subclass of the Proteobacteria. Due to the common phenotypic characteristics and the phylogenetic relatedness to Desulfocapsa thiozymogenes, we propose that strain SB164P1 be designated the type strain of Desulfocapsa sulfoexigens sp. nov.

  3. Using AFM to probe the complexation of DNA with anionic lipids mediated by Ca(2+): the role of surface pressure.

    Science.gov (United States)

    Luque-Caballero, Germán; Martín-Molina, Alberto; Sánchez-Treviño, Alda Yadira; Rodríguez-Valverde, Miguel A; Cabrerizo-Vílchez, Miguel A; Maldonado-Valderrama, Julia

    2014-04-28

    Complexation of DNA with lipids is currently being developed as an alternative to classical vectors based on viruses. Most of the research to date focuses on cationic lipids owing to their spontaneous complexation with DNA. Nonetheless, recent investigations have revealed that cationic lipids induce a large number of adverse effects on DNA delivery. Precisely, the lower cytotoxicity of anionic lipids accounts for their use as a promising alternative. However, the complexation of DNA with anionic lipids (mediated by cations) is still in early stages and is not yet well understood. In order to explore the molecular mechanisms underlying the complexation of anionic lipids and DNA we proposed a combined methodology based on the surface pressure-area isotherms, Gibbs elasticity and Atomic Force Microscopy (AFM). These techniques allow elucidation of the role of the surface pressure in the complexation and visualization of the interfacial aggregates for the first time. We demonstrate that the DNA complexes with negatively charged model monolayers (DPPC/DPPS 4 : 1) only in the presence of Ca(2+), but is expelled at very high surface pressures. Also, according to the Gibbs elasticity plot, the complexation of lipids and DNA implies a whole fluidisation of the monolayer and a completely different phase transition map in the presence of DNA and Ca(2+). AFM imaging allows identification for the first time of specific morphologies associated with different packing densities. At low surface coverage, a branched net like structure is observed whereas at high surface pressure fibers formed of interfacial aggregates appear. In summary, Ca(2+) mediates the interaction between DNA and negatively charged lipids and also the conformation of the ternary system depends on the surface pressure. Such observations are important new generic features of the interaction between DNA and anionic lipids.

  4. Analysis of gold(I/III)-complexes by HPLC-ICP-MS demonstrates gold(III) stability in surface waters.

    Science.gov (United States)

    Ta, Christine; Reith, Frank; Brugger, Joël; Pring, Allan; Lenehan, Claire E

    2014-05-20

    Understanding the form in which gold is transported in surface- and groundwaters underpins our understanding of gold dispersion and (bio)geochemical cycling. Yet, to date, there are no direct techniques capable of identifying the oxidation state and complexation of gold in natural waters. We present a reversed phase ion-pairing HPLC-ICP-MS method for the separation and determination of aqueous gold(III)-chloro-hydroxyl, gold(III)-bromo-hydroxyl, gold(I)-thiosulfate, and gold(I)-cyanide complexes. Detection limits for the gold species range from 0.05 to 0.30 μg L(-1). The [Au(CN)2](-) gold cyanide complex was detected in five of six waters from tailings and adjacent monitoring bores of working gold mines. Contrary to thermodynamic predictions, evidence was obtained for the existence of Au(III)-complexes in circumneutral, hypersaline waters of a natural lake overlying a gold deposit in Western Australia. This first direct evidence for the existence and stability of Au(III)-complexes in natural surface waters suggests that Au(III)-complexes may be important for the transport and biogeochemical cycling of gold in surface environments. Overall, these results show that near-μg L(-1) enrichments of Au in environmental waters result from metastable ligands (e.g., CN(-)) as well as kinetically controlled redox processes leading to the stability of highly soluble Au(III)-complexes.

  5. Quantification of Gaseous Elemental Mercury Dry Deposition to Environmental Surfaces using Mercury Stable Isotopes in a Controlled Environment

    Science.gov (United States)

    Rutter, A. P.; Schauer, J. J.; Shafer, M. M.; Olson, M.; Robinson, M.; Vanderveer, P.; Creswell, J. E.; Parman, A.; Mallek, J.; Gorski, P.

    2009-12-01

    Andrew P. Rutter (1) * *, James J, Schauer (1,2) *, Martin M. Shafer(1,2), Michael R. Olson (1), Michael Robinson (1), Peter Vanderveer (3), Joel Creswell (1), Justin L. Mallek (1), Andrew M. Parman (1) (1) Environmental Chemistry and Technology Program, 660 N. Park St, Madison, WI 53705. (2) Wisconsin State Laboratory of Hygiene, 2601 Agriculture Drive, Madison, WI 53718. (3) Biotron, University of Wisconsin - Madison, 2115 Observatory Drive, Madison, WI 53706 * Correspond author(jjschauer@wisc.edu) * *Presenting author (aprutter@wisc.edu) Abstract Gaseous elemental mercury (GEM) is the predominant component of atmospheric mercury outside of arctic depletion events, and locations where anthropogenic point sources are not influencing atmospheric concentrations. GEM constitutes greater than 99% of the mercury mass in most rural and remote locations. While dry and wet deposition of atmospheric mercury is thought to be dominated by oxidized mercury (a.k.a. reactive mercury), only small GEM uptake to environmental surfaces could impact the input of mercury to terrestrial and aquatic ecosystems. Dry deposition and subsequent re-emission of gaseous elemental mercury is a pathway from the atmosphere that remains only partially understood from a mechanistic perspective. In order to properly model GEM dry deposition and re-emission an understanding of its dependence on irradiance, temperature, and relative humidity must be measured and parameterized for a broad spectrum of environmental surfaces colocated with surrogate deposition surfaces used to make field based dry deposition measurements. Measurements of isotopically enriched GEM dry deposition were made with a variety of environmental surfaces in a controlled environment room at the University of Wisconsin Biotron. The experimental set up allowed dry deposition components which are not easily separated in the field to be decoupled. We were able to isolate surface transfer processes from variabilities caused by

  6. Mathematical Optimal Sequence Model Development to Process Planes and Other Interconnected Surfaces of Complex Body Parts

    Directory of Open Access Journals (Sweden)

    I. I. Kravchenko

    2016-01-01

    Full Text Available Experience in application of multi-operational machines CNC (MOM CNC shows that they are efficient only in case of significantly increasing productivity and dramatically reducing time-to-market cycle of new products. Most full technological MOM capabilities are revealed when processing the complex body parts. The more complex is a part design and the more is its number of machined surfaces, the more tools are necessary for its processing and positioning, the more is an efficiency of their application. At the same time, the case history of using these machines in industry shows that MOM CNC are, virtually, used mostly for technological processes of universal equipment, which is absolutely unacceptable. One way to improve the processing performance on MOM CNC is to reduce nonproductive machine time through reducing the mutual idle movements of the working machine. This problem is solved using dynamic programming methods, one of which is the solution of the traveling salesman problem (Bellman's method. With a known plan for treatment of all elementary surfaces of the body part, i.e. the known number of performed transitions, each transition is represented as a vertex of some graph, while technological links between the vertices are its edges. A mathematical model is developed on the Bellman principle, which is adapted to technological tasks to minimize the idle time of mutual idle movements of the working machine to perform all transitions in the optimal sequence. The initial data to fill matrix of time expenditures are time consumed by the hardware after executing the i-th transition, and necessary to complete the j-transition. The programmer fills in matrix cells according to known routing body part taking into account the time for part and table positioning, tool exchange, spindle and table approach to the working zone, and the time of table rotation, etc. The mathematical model was tested when machining the body part with 36 transitions on the

  7. Determination of B-complex vitamins in pharmaceutical formulations by surface-enhanced Raman spectroscopy

    Science.gov (United States)

    Junior, Benedito Roberto Alvarenga; Soares, Frederico Luis Felipe; Ardila, Jorge Armando; Durango, Luis Guillermo Cuadrado; Forim, Moacir Rossi; Carneiro, Renato Lajarim

    2018-01-01

    The aim of this work was to quantify B-complex vitamins in pharmaceutical samples by surface enhanced Raman spectroscopy technique using gold colloid substrate. Synthesis of gold nanoparticles was performed according to an adapted Turkevich method. Initial essays were able to suggest the orientation of molecules on gold nanoparticles surface. Central Composite design was performed to obtain the highest SERS signal for nicotinamide and riboflavin. The evaluated parameters in the experimental design were volume of AuNPs, concentration of vitamins and sodium chloride concentration. The best condition for nicotinamide was NaCl 2.3 × 10- 3 mol L- 1 and 700 μL of AuNPs colloid and this same condition showed to be adequate to quantify thiamine. The experimental design for riboflavin shows the best condition at NaCl 1.15 × 10- 2 mol L- 1 and 2.8 mL of AuNPs colloid. It was possible to quantify thiamine and nicotinamide in presence of others vitamins and excipients in two solid multivitamin formulations using the standard addition procedure. The standard addition curve presented a R2 higher than 0.96 for both nicotinamide and thiamine, at orders of magnitude 10- 7 and 10- 8 mol L- 1, respectively. The nicotinamide content in a cosmetic gel sample was also quantified by direct analysis presenting R2 0.98. The t-student test presented no significant difference regarding HPLC method. Despite the experimental design performed for riboflavin, it was not possible its quantification in the commercial samples.

  8. Hydrous ferric oxide: evaluation of Cd-HFO surface complexation models combining Cd(K) EXAFS data, potentiometric titration results, and surface site structures identified from mineralogical knowledge.

    Science.gov (United States)

    Spadini, Lorenzo; Schindler, Paul W; Charlet, Laurent; Manceau, Alain; Vala Ragnarsdottir, K

    2003-10-01

    The surface properties of ferrihydrite were studied by combining wet chemical data, Cd(K) EXAFS data, and a surface structure and protonation model of the ferrihydrite surface. Acid-base titration experiments and Cd(II)-ferrihydrite sorption experiments were performed within 3titration data could be adequately modeled by triple bond Fe- OH(2)(+1/2)-H(+)triple bond Fe-OH(-1/2),logk((int))=-8.29, assuming the existence of a unique intrinsic microscopic constant, logk((int)), and consequently the existence of a single significant type of acid-base reactive functional groups. The surface structure model indicates that these groups are terminal water groups. The Cd(II) data were modeled assuming the existence of a single reactive site. The model fits the data set at low Cd(II) concentration and up to 50% surface coverage. At high coverage more Cd(II) ions than predicted are adsorbed, which is indicative of the existence of a second type of site of lower affinity. This agrees with the surface structure and protonation model developed, which indicates comparable concentrations of high- and low-affinity sites. The model further shows that for each class of low- and high-affinity sites there exists a variety of corresponding Cd surface complex structure, depending on the model crystal faces on which the complexes develop. Generally, high-affinity surface structures have surface coordinations of 3 and 4, as compared to 1 and 2 for low-affinity surface structures.

  9. Elemental analysis by surface-enhanced Laser-Induced Breakdown Spectroscopy combined with liquid–liquid microextraction

    International Nuclear Information System (INIS)

    Aguirre, M.A.; Legnaioli, S.; Almodóvar, F.; Hidalgo, M.; Palleschi, V.; Canals, A.

    2013-01-01

    In this work, the possibility of using Laser-Induced Breakdown Spectrometry (LIBS) combined with liquid–liquid microextraction techniques is evaluated as a simple and fast method for trace elemental analysis. Two different strategies for LIBS analysis of manganese contained in microdroplets of extraction solvent (Triton X-114) are studied: (i) analysis by direct laser irradiation of microdroplets; and (ii) analysis by laser irradiation of microdroplets dried on metallic substrates (surface-enhanced LIBS — SENLIBS). Experiments were carried out using synthetic samples with different concentrations of manganese in a 10% w/w Triton X-114 matrix. The analysis by direct laser irradiation of microdroplets showed low precision, sensitivity and poor linearity across the concentration range evaluated (R 2 −1 of Mn. - Highlights: ► LIBS combined with microextraction procedures for trace analysis is proposed. ► The proposed combination depends on LIBS ability to analyze sample microvolumes. ► A surface-enhanced LIBS methodology for microdroplet analysis was evaluated. ► Results indicate this combination to be promising for trace analysis in liquids

  10. Air-surface exchange measurements of gaseous elemental mercury over naturally enriched and background terrestrial landscapes in Australia

    Directory of Open Access Journals (Sweden)

    G. C. Edwards

    2013-05-01

    Full Text Available This paper presents the first gaseous elemental mercury (GEM air-surface exchange measurements obtained over naturally enriched and background (−1 Hg terrestrial landscapes in Australia. Two pilot field studies were carried out during the Australian autumn and winter periods at a copper-gold-cobalt-arsenic-mercury mineral field near Pulganbar, NSW. GEM fluxes using a dynamic flux chamber approach were measured, along with controlling environmental parameters over three naturally enriched and three background substrates. The enriched sites results showed net emission to the atmosphere and a strong correlation between flux and substrate Hg concentration, with average fluxes ranging from 14 ± 1 ng m−2 h−1 to 113 ± 6 ng m−2 h−1. Measurements at background sites showed both emission and deposition. The average Hg flux from all background sites showed an overall net emission of 0.36 ± 0.06 ng m−2 h−1. Fluxes show strong relationships with temperature, radiation, and substrate parameters. A compensation point of 2.48, representative of bare soils was determined. For periods of deposition, dry deposition velocities ranged from 0.00025 cm s−1 to 0.0083 cm s−1 with an average of 0.0041 ± 0.00018 cm s−1, representing bare soil, nighttime conditions. Comparison of the Australian data to North American data suggests the need for Australian-specific mercury air-surface exchange data representative of Australia's unique climatic conditions, vegetation types, land use patterns and soils.

  11. Surface complexation modelling: Experiments on the sorption of nickel on quartz

    International Nuclear Information System (INIS)

    Puukko, E.; Hakanen, M.

    1995-10-01

    Assessing the safety of a final repository for nuclear wastes requires knowledge concerning the way in which the radionuclides released are retarded in the geosphere. The aim of the work is to aquire knowledge of empirical methods repeating the experiments on the sorption of nickel on quartz described in the reports published by the British Geological Survey (BGS). The experimental results were modelled with computer models at the Technical Research Centre of Finland (VTT Chemical Technology). The results showed that the experimental knowledge of the sorption of Ni on quartz have been acheved by repeating the experiments of BGS. Experiments made with the two quartz types, Min-U-Sil 5 (MUS) and Nilsiae, showed the difference in sorption of Ni in the low ionic strength solution (0.001 M NaNO 3 ). The sorption of Ni on MUS was higher than predicted by the Surface Complexation Model (SCM). The phenomenon was also observed by the BGS, and may be due to the different amounts of inpurities in the MUS and in the NLS. In other respects, the results of the sorption experiments fitted quite well with those predicted by the SCM model. (8 refs., 8 figs., 11 tabs.)

  12. Direct protein quantification in complex sample solutions by surface-engineered nanorod probes

    KAUST Repository

    Schrittwieser, Stefan

    2017-06-30

    Detecting biomarkers from complex sample solutions is the key objective of molecular diagnostics. Being able to do so in a simple approach that does not require laborious sample preparation, sophisticated equipment and trained staff is vital for point-of-care applications. Here, we report on the specific detection of the breast cancer biomarker sHER2 directly from serum and saliva samples by a nanorod-based homogeneous biosensing approach, which is easy to operate as it only requires mixing of the samples with the nanorod probes. By careful nanorod surface engineering and homogeneous assay design, we demonstrate that the formation of a protein corona around the nanoparticles does not limit the applicability of our detection method, but on the contrary enables us to conduct in-situ reference measurements, thus further strengthening the point-of-care applicability of our method. Making use of sandwich assays on top of the nanorods, we obtain a limit of detection of 110 pM and 470 pM in 10-fold diluted spiked saliva and serum samples, respectively. In conclusion, our results open up numerous applications in direct protein biomarker quantification, specifically in point-of-care settings where resources are limited and ease-of-use is of essence.

  13. Explicit validation of a surface shortwave radiation balance model over snow-covered complex terrain

    Science.gov (United States)

    Helbig, N.; Löwe, H.; Mayer, B.; Lehning, M.

    2010-09-01

    A model that computes the surface radiation balance for all sky conditions in complex terrain is presented. The spatial distribution of direct and diffuse sky radiation is determined from observations of incident global radiation, air temperature, and relative humidity at a single measurement location. Incident radiation under cloudless sky is spatially derived from a parameterization of the atmospheric transmittance. Direct and diffuse sky radiation for all sky conditions are obtained by decomposing the measured global radiation value. Spatial incident radiation values under all atmospheric conditions are computed by adjusting the spatial radiation values obtained from the parametric model with the radiation components obtained from the decomposition model at the measurement site. Topographic influences such as shading are accounted for. The radiosity approach is used to compute anisotropic terrain reflected radiation. Validations of the shortwave radiation balance model are presented in detail for a day with cloudless sky. For a day with overcast sky a first validation is presented. Validation of a section of the horizon line as well as of individual radiation components is performed with high-quality measurements. A new measurement setup was designed to determine terrain reflected radiation. There is good agreement between the measurements and the modeled terrain reflected radiation values as well as with incident radiation values. A comparison of the model with a fully three-dimensional radiative transfer Monte Carlo model is presented. That validation reveals a good agreement between modeled radiation values.

  14. Direct protein quantification in complex sample solutions by surface-engineered nanorod probes

    KAUST Repository

    Schrittwieser, Stefan; Pelaz, Beatriz; Parak, Wolfgang J.; Lentijo Mozo, Sergio; Soulantica, Katerina; Dieckhoff, Jan; Ludwig, Frank; Schotter, Joerg

    2017-01-01

    Detecting biomarkers from complex sample solutions is the key objective of molecular diagnostics. Being able to do so in a simple approach that does not require laborious sample preparation, sophisticated equipment and trained staff is vital for point-of-care applications. Here, we report on the specific detection of the breast cancer biomarker sHER2 directly from serum and saliva samples by a nanorod-based homogeneous biosensing approach, which is easy to operate as it only requires mixing of the samples with the nanorod probes. By careful nanorod surface engineering and homogeneous assay design, we demonstrate that the formation of a protein corona around the nanoparticles does not limit the applicability of our detection method, but on the contrary enables us to conduct in-situ reference measurements, thus further strengthening the point-of-care applicability of our method. Making use of sandwich assays on top of the nanorods, we obtain a limit of detection of 110 pM and 470 pM in 10-fold diluted spiked saliva and serum samples, respectively. In conclusion, our results open up numerous applications in direct protein biomarker quantification, specifically in point-of-care settings where resources are limited and ease-of-use is of essence.

  15. Elements of linear space

    CERN Document Server

    Amir-Moez, A R; Sneddon, I N

    1962-01-01

    Elements of Linear Space is a detailed treatment of the elements of linear spaces, including real spaces with no more than three dimensions and complex n-dimensional spaces. The geometry of conic sections and quadric surfaces is considered, along with algebraic structures, especially vector spaces and transformations. Problems drawn from various branches of geometry are given.Comprised of 12 chapters, this volume begins with an introduction to real Euclidean space, followed by a discussion on linear transformations and matrices. The addition and multiplication of transformations and matrices a

  16. Adsorption of uranium(VI) to manganese oxides: X-ray absorption spectroscopy and surface complexation modeling.

    Science.gov (United States)

    Wang, Zimeng; Lee, Sung-Woo; Catalano, Jeffrey G; Lezama-Pacheco, Juan S; Bargar, John R; Tebo, Bradley M; Giammar, Daniel E

    2013-01-15

    The mobility of hexavalent uranium in soil and groundwater is strongly governed by adsorption to mineral surfaces. As strong naturally occurring adsorbents, manganese oxides may significantly influence the fate and transport of uranium. Models for U(VI) adsorption over a broad range of chemical conditions can improve predictive capabilities for uranium transport in the subsurface. This study integrated batch experiments of U(VI) adsorption to synthetic and biogenic MnO(2), surface complexation modeling, ζ-potential analysis, and molecular-scale characterization of adsorbed U(VI) with extended X-ray absorption fine structure (EXAFS) spectroscopy. The surface complexation model included inner-sphere monodentate and bidentate surface complexes and a ternary uranyl-carbonato surface complex, which was consistent with the EXAFS analysis. The model could successfully simulate adsorption results over a broad range of pH and dissolved inorganic carbon concentrations. U(VI) adsorption to synthetic δ-MnO(2) appears to be stronger than to biogenic MnO(2), and the differences in adsorption affinity and capacity are not associated with any substantial difference in U(VI) coordination.

  17. DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption.

    Science.gov (United States)

    Zhao, Lei; Gu, Feng Long; Kim, Minjae; Miao, Maosheng; Zhang, Rui-Qin

    2017-09-24

    We propose a new pathway for the adsorption of benzyl alcohol on the surface of TiO 2 and the formation of interfacial surface complex (ISC). The reaction free energies and reaction kinetics were thoroughly investigated by density functional calculations. The TiO 2 surfaces were modeled by clusters consisting of 4 Ti atoms and 18 O atoms passivated by H, OH group and H 2 O molecules. Compared with solid-state calculations utilizing the periodicity of the materials, such cluster modeling allows inclusion of the high-order correlation effects that seem to be essential for the adsorption of organic molecules onto solid surfaces. The effects of both acidity and solvation are included in our calculations, which demonstrate that the new pathway is competitive with a previous pathway. The electronic structure calculations based on the relaxed ISC structures reveal that the chemisorption of benzyl alcohol on the TiO 2 surface greatly alters the nature of the frontier molecular orbitals. The resulted reduced energy gap in ISC matches the energy of visible light, showing how the adsorption of benzyl alcohol sensitizes the TiO 2 surface. Graphical Abstract The chemisorption of benzyl alcohol on TiO 2 surface greatly alters the nature of the frontier molecular orbitals and the formed interfacial surface complex can be sensitized by visible light.

  18. Re-Inversion of Surface Electrical Resistivity Tomography Data from the Hanford Site B-Complex

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Timothy C.; Wellman, Dawn M.

    2013-05-01

    This report documents the three-dimensional (3D) inversion results of surface electrical resistivity tomography (ERT) data collected over the Hanford Site B-Complex. The data were collected in order to image the subsurface distribution of electrically conductive vadose zone contamination resulting from both planned releases of contamination into subsurface infiltration galleries (cribs, trenches, and tile fields), as well as unplanned releases from the B, BX, and BY tank farms and/or associated facilities. Electrically conductive contaminants are those which increase the ionic strength of pore fluids compared to native conditions, which comprise most types of solutes released into the subsurface B-Complex. The ERT data were collected and originally inverted as described in detail in report RPP-34690 Rev 0., 2007, which readers should refer to for a detailed description of data collection and waste disposal history. Although the ERT imaging results presented in that report successfully delineated the footprint of vadose zone contamination in areas outside of the tank farms, imaging resolution was not optimized due to the inability of available inversion codes to optimally process the massive ERT data set collected at the site. Recognizing these limitations and the potential for enhanced ERT characterization and time-lapse imaging at contaminated sites, a joint effort was initiated in 2007 by the U.S. Department of Energy – Office of Science (DOE-SC), with later support by the Office of Environmental Management (DOE-EM), and the U.S. Department of Defense (DOD), to develop a high-performance distributed memory parallel 3D ERT inversion code capable of optimally processing large ERT data sets. The culmination of this effort was the development of E4D (Johnson et al., 2010,2012) In 2012, under the Deep Vadose Zone Applied Field Research Initiative (DVZ-AFRI), the U.S. Department of Energy – Richland Operations Office (DOE-RL) and CH2M Hill Plateau Remediation

  19. Analysis of heat transfer on extended surfaces of fuel elements in cooling channels by boundary elements method; Analiza prenosa toplote na orebrenjih gorivnih elementov hladilnih kanalov z metodo robnih elementov

    Energy Technology Data Exchange (ETDEWEB)

    Namestnik, B; Skerget, L; Beadar, D [tehniska fakulteta, Maribor (Yugoslavia)

    1989-07-01

    The paper presents numerical method for evaluating heat transfer on two-dimensional ribbed surfaces. Governing elliptic partial differential equation is transformed to boundary integral equation, and solved by the boundary element method. Efficiency of fins is calculated from boundary heat flux balance. Several test cases have shown usefulness of the presented method. (author)

  20. The distribution characteristics of trace elements in airborne particulates from an urban industrial complex area of Korea using instrumental neutron activation analysis

    International Nuclear Information System (INIS)

    Lim, Jong Myoung; Lee, Jin Hong; Chung, Yong Sam

    2005-01-01

    An instrumental neutron activation analysis was used to measure the concentrations of about 24 elements associated with airborne particulates (PM10) that were collected in the most polluted urban region of Daejeon city, Korea from 2000 to 2002. Using the measurement data for various elements, both the extent of elemental pollution in the study area and the seasonality in their distribution characteristics were examined. Examinations of their distribution patterns indicated that most elements with crustal origin tend to exhibit seasonal peaks during spring, while most elements with anthropogenic origin tend to exhibit seasonal peaks during fall or winter. In order to explain the factors regulating their mobilization properties, the data were processed by a factor analysis. Results of the factor analysis suggested competing roles of both industrial and natural source processes, despite that the study site is located at a downwind position of the industrial complex. Based on the overall results of this study, it is concluded that the site may be strongly impacted by man-made sources but the general patterns of elemental distributions in the study area inspected over a seasonal scale are quite consistent with those typically observed from natural environment

  1. Structure and reactivity of heterogeneous surfaces and study of the geometry of surface complexes. Progress report, January 1, 1984-December 31, 1984

    International Nuclear Information System (INIS)

    Landman, U.

    1984-01-01

    Since the beginning of this project, our group has been involved in theoretical studies of surface phenomena and processes, aimed toward increasing our understanding of fundamental processes which govern the properties of material surfaces. Our studies cover a wide spectrum of surface phenomena: surface reactivity, surface crystallography, electronic and vibrational structure, dynamical processes, phase transformations and phase change, the properties of interfaces and investigations of material processing and novel materials preparation techniques. In these investigations we develop and employ analytical and novel numerical, simulation, methods for the study of complex surface phenomena. Our recent surface molecular dynamics studies and simulations of laser annealing phenomena opened new avenues for the investigation of the microscopic dynamics and evolution of equilibrium and non-equilibrium processes at surfaces and interfaces. Our current studies of metallic glasses using a new langrangian formulation which includes all components of the total energy (density dependent electron gas, single particle and pair interactions) of the system, represents a novel approach for theoretical studies of this important class of systems

  2. The Effects of Land Surface Heating And Roughness Elements on the Structure and Scaling Laws of Atmospheric Boundary Layer Turbulence

    Science.gov (United States)

    Ghannam, Khaled

    The atmospheric boundary-layer is the lowest 500-2000 m of the Earth's atmosphere where much of human life and ecosystem services reside. This layer responds to land surface (e.g. buoyancy and roughness elements) and slowly evolving free tropospheric (e.g. temperature and humidity lapse rates) conditions that arguably mediate and modulate biosphere-atmosphere interactions. Such response often results in spatially- and temporally-rich turbulence scales that continue to be the subject of inquiry given their significance to a plethora of applications in environmental sciences and engineering. The work here addresses key aspects of boundary layer turbulence with a focus on the role of roughness elements (vegetation canopies) and buoyancy (surface heating) in modifying the well-studied picture of shear-dominated wall-bounded turbulence. A combination of laboratory channel experiments, field experiments, and numerical simulations are used to explore three distinct aspects of boundary layer turbulence. These are: • The concept of ergodicity in turbulence statistics within canopies: It has been long-recognized that homogeneous and stationary turbulence is ergodic, but less is known about the effects of inhomogeneity introduced by the presence of canopies on the turbulence statistics. A high resolution (temporal and spatial) flume experiment is used here to test the convergence of the time statistics of turbulent scalar concentrations to their ensemble (spatio-temporal) counterpart. The findings indicate that within-canopy scalar statistics have a tendency to be ergodic, mostly in shallow layers (close to canopy top) where the sweeping flow events appear to randomize the statistics. Deeper layers within the canopy are dominated by low-dimensional (quasi-deterministic) von Karman vortices that tend to break ergodicity. • Scaling laws of turbulent velocity spectra and structure functions in near-surface atmospheric turbulence: the existence of a logarithmic scaling in the

  3. Analysis of isotope element by electrolytic enrichment method for ground water and surface water in Saurashtra region, Gujarat, India

    Directory of Open Access Journals (Sweden)

    Sajal Singh

    2016-12-01

    Full Text Available The present study has been aimed for the assessment of isotope element Tritium (3H. It is a great threat to human health and environment for lengthy duration. The tritium exists in earth in diverse forms such as (1 small amounts of natural tritium are produced by alpha decay of lithium-7, (2 natural atmospheric tritium is also generated by secondary neutron cosmic ray bombardment of nitrogen, (3 atmospheric nuclear bomb testing in the 1950s, although the contribution from nuclear power plants is small. Tritium or 3H is a radioactive isotope of hydrogen with a half-life of 12.32 ± 0.02 years. Water samples from ground water, surface water, and precipitation were collected from different locations in Gujarat area and were analyzed for the same. Distillation of samples was done to reduce the conductivity. Deuterium and Hydrogen were removed by the process of physico-chemical fractionation in the tritium enrichment unit. The basis of physico-chemical fractionation is the difference in the strength of bonds formed by the light vs. the heavier isotope of a given element. A total of 10 cycles (runs were executed using Quintals process. Tritium concentration files were created with help of WinQ and Quick start software in Quintals process (Liquid Scintillation Spectrometer. The concentration of tritium in terms of tritium units (TU of various samples has been determined. The TU values of the samples vary in the range of 0.90–6.62 TU.

  4. Engineering the cell surface display of cohesins for assembly of cellulosome-inspired enzyme complexes on Lactococcus lactis

    Directory of Open Access Journals (Sweden)

    Wieczorek Andrew S

    2010-09-01

    Full Text Available Abstract Background The assembly and spatial organization of enzymes in naturally occurring multi-protein complexes is of paramount importance for the efficient degradation of complex polymers and biosynthesis of valuable products. The degradation of cellulose into fermentable sugars by Clostridium thermocellum is achieved by means of a multi-protein "cellulosome" complex. Assembled via dockerin-cohesin interactions, the cellulosome is associated with the cell surface during cellulose hydrolysis, forming ternary cellulose-enzyme-microbe complexes for enhanced activity and synergy. The assembly of recombinant cell surface displayed cellulosome-inspired complexes in surrogate microbes is highly desirable. The model organism Lactococcus lactis is of particular interest as it has been metabolically engineered to produce a variety of commodity chemicals including lactic acid and bioactive compounds, and can efficiently secrete an array of recombinant proteins and enzymes of varying sizes. Results Fragments of the scaffoldin protein CipA were functionally displayed on the cell surface of Lactococcus lactis. Scaffolds were engineered to contain a single cohesin module, two cohesin modules, one cohesin and a cellulose-binding module, or only a cellulose-binding module. Cell toxicity from over-expression of the proteins was circumvented by use of the nisA inducible promoter, and incorporation of the C-terminal anchor motif of the streptococcal M6 protein resulted in the successful surface-display of the scaffolds. The facilitated detection of successfully secreted scaffolds was achieved by fusion with the export-specific reporter staphylococcal nuclease (NucA. Scaffolds retained their ability to associate in vivo with an engineered hybrid reporter enzyme, E. coli β-glucuronidase fused to the type 1 dockerin motif of the cellulosomal enzyme CelS. Surface-anchored complexes exhibited dual enzyme activities (nuclease and