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Sample records for producing chemically bonded

  1. Chemical bond fundamental aspects of chemical bonding

    CERN Document Server

    Frenking, Gernot

    2014-01-01

    This is the perfect complement to ""Chemical Bonding - Across the Periodic Table"" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemica

  2. The chemical bond in inorganic chemistry the bond valence model

    CERN Document Server

    Brown, I David

    2016-01-01

    The bond valence model is a version of the ionic model in which the chemical constraints are expressed in terms of localized chemical bonds formed by the valence charge of the atoms. Theorems derived from the properties of the electrostatic flux predict the rules obeyed by both ionic and covalent bonds. They make quantitative predictions of coordination number, crystal structure, bond lengths and bond angles. Bond stability depends on the matching of the bonding strengths of the atoms, while the conflicting requirements of chemistry and space lead to the structural instabilities responsible for the unusual physical properties displayed by some materials. The model has applications in many fields ranging from mineralogy to molecular biology.

  3. Silicon waveguides produced by wafer bonding

    DEFF Research Database (Denmark)

    Poulsen, Mette; Jensen, Flemming; Bunk, Oliver

    2005-01-01

    X-ray waveguides are successfully produced employing standard silicon technology of UV photolithography and wafer bonding. Contrary to theoretical expectations for similar systems even 100 mu m broad guides of less than 80 nm height do not collapse and can be used as one dimensional waveguides...

  4. "Vibrational bonding": a new type of chemical bond is discovered.

    Science.gov (United States)

    Rhodes, Christopher J; Macrae, Roderick M

    2015-01-01

    A long-sought but elusive new type of chemical bond, occurring on a minimum-free, purely repulsive potential energy surface, has recently been convincingly shown to be possible on the basis of high-level quantum-chemical calculations. This type of bond, termed a vibrational bond, forms because the total energy, including the dynamical energy of the nuclei, is lower than the total energy of the dissociated products, including their vibrational zero-point energy. For this to be the case, the ZPE of the product molecule must be very high, which is ensured by replacing a conventional hydrogen atom with its light isotope muonium (Mu, mass = 1/9 u) in the system Br-H-Br, a natural transition state in the reaction between Br and HBr. A paramagnetic species observed in the reaction Mu +Br2 has been proposed as a first experimental sighting of this species, but definitive identification remains challenging.

  5. Quantum mechanical facets of chemical bonds

    International Nuclear Information System (INIS)

    Daudel, R.

    1976-01-01

    To define the concept of bond is both a central problem of quantum chemistry and a difficult one. The concept of bond appeared little by little in the mind of chemists from empirical observations. From the wave-mechanical viewpoint it is not an observable. Therefore there is no precise operator associated with that concept. As a consequence there is not a unique approach to the idea of chemical bond. This is why it is preferred to present various quantum mechanical facets, e.g. the energetic facet, the density facet, the partitioning facet and the functional facet, of that important concept. (Auth.)

  6. Thai students' mental model of chemical bonding

    Science.gov (United States)

    Sarawan, Supawadee; Yuenyong, Chokchai

    2018-01-01

    This Research was finding the viewing about concept of chemical bonding is fundamental to subsequent learning of various other topics related to this concept in chemistry. Any conceptions about atomic structures that students have will be shown their further learning. The purpose of this study is to interviews conceptions held by high school chemistry students about metallic bonding and to reveal mental model of atomic structures show according to the educational level. With this aim, the questionnaire prepared making use of the literature and administered for analysis about mental model of chemical bonding. It was determined from the analysis of answers of questionnaire the 10th grade, 11th grade and 12th grade students. Finally, each was shown prompts in the form of focus cards derived from curriculum material that showed ways in which the bonding in specific metallic substances had been depicted. Students' responses revealed that learners across all three levels prefer simple, realistic mental models for metallic bonding and reveal to chemical bonding.

  7. X-ray diffraction and chemical bonding

    International Nuclear Information System (INIS)

    Bats, J.W.

    1976-01-01

    Chemical bonds are investigated in sulfamic acid (H 3 N-SO 3 ), sodium sulfonlate dihydrate (H 2 NC 6 H 4 SO 3 Na.2H 2 O), 2,5-dimercaptothiadiazole (HS-C 2 N 2 S-SH), sodium cyanide dihydrate (NaCN.2H 2 O), sodium thiocyanate (NaSCN) and ammonium thiocyanate (NH 4 SCN) by X-ray diffraction, and if necessary completed with neutron diffraction. Crystal structures and electron densities are determined together with bond length and angles. Also the effects of thermal motion are discussed

  8. Graphene composites containing chemically bonded metal oxides

    Indian Academy of Sciences (India)

    the oxide layers are chemically bonded to graphene (Zhang ... sists of three glass chambers, one to contain the metal halide. (TiCl4, SiCl4 ... In this step, the metal halide reacts with the oxygen function- ... 1·0 g of FeCl3 were vigorously stirred in 30 ml of ethylene ... Reaction with water vapour results in hydrolysis of the un-.

  9. Bonding pathways of high-pressure chemical transformations

    International Nuclear Information System (INIS)

    Hu Anguang; Zhang Fan

    2013-01-01

    A three-stage bonding pathway towards high-pressure chemical transformations from molecular precursors or intermediate states has been identified by first-principles simulations. With the evolution of principal stress tensor components in the response of chemical bonding to compressive loading, the three stages can be defined as the van der Waals bonding destruction, a bond breaking and forming reaction, and equilibrium of new bonds. The three-stage bonding pathway leads to the establishment of a fundamental principle of chemical bonding under compression. It reveals that during high-pressure chemical transformation, electrons moving away from functional groups follow anti-addition, collision-free paths to form new bonds in counteracting the local stress confinement. In applying this principle, a large number of molecular precursors were identified for high-pressure chemical transformations, resulting in new materials. (fast track communication)

  10. Method for producing bonded nonwoven fabrics using ionizing radiation

    International Nuclear Information System (INIS)

    Drelich, A.H.; Oney, D.G.

    1979-01-01

    A method is described for producing a resin-bonded nonwoven fabric. The preparation involves forming a fibrous web annealing it and compressing it to provide fiber to fiber contact. A polymerizable binder is applied to the fibrous web which is then treated by ionizing radiation to produce the material. 9 figures, 3 drawing

  11. Persistent local chemical bonds in intermetallic phase formation

    Energy Technology Data Exchange (ETDEWEB)

    Bai, Yanwen [Key Laboratory for Liquid–Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Bian, Xiufang, E-mail: xfbian@sdu.edu.cn [Key Laboratory for Liquid–Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Qin, Xubo [Key Laboratory for Liquid–Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Zhang, Shuo; Huang, Yuying [Shanghai Synchrotron Radiation Facilities, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China)

    2014-05-01

    We found a direct evidence for the existence of the local chemical Bi–In bonds in the BiIn{sub 2} melt. These bonds are strong and prevail, dominating the structure evolution of the intermetallic clusters. From the local structure of the melt-quenched BiIn{sub 2} ribbon, the chemical Bi–In bonds strengthen compared with those in the equilibrium solidified alloy. The chemical bonds in BiIn{sub 2} melt retain to solid during a rapid quenching process. The results suggest that the intermetallic clusters in the melt evolve into the as-quenched intermetallic phase, and the intermetallic phase originates from the chemical bonds between unlike atoms in the melt. The chemical bonds preserve the chemical ordered clusters and dominate the clusters evolution.

  12. Method for producing chemical energy

    Science.gov (United States)

    Jorgensen, Betty S.; Danen, Wayne C.

    2004-09-21

    Fluoroalkylsilane-coated metal particles having a central metal core, a buffer layer surrounding the core, and a fluoroalkylsilane layer attached to the buffer layer are prepared by combining a chemically reactive fluoroalkylsilane compound with an oxide coated metal particle having a hydroxylated surface. The resulting fluoroalkylsilane layer that coats the particles provides them with excellent resistance to aging. The particles can be blended with oxidant particles to form energetic powder that releases chemical energy when the buffer layer is physically disrupted so that the reductant metal core can react with the oxidant.

  13. Teaching and Learning the Concept of Chemical Bonding

    Science.gov (United States)

    Levy Nahum, Tami; Mamlok-Naaman, Rachel; Hofstein, Avi; Taber, Keith S.

    2010-01-01

    Chemical bonding is one of the key and basic concepts in chemistry. The learning of many of the concepts taught in chemistry, in both secondary schools as well as in the colleges, is dependent upon understanding fundamental ideas related to chemical bonding. Nevertheless, the concept is perceived by teachers, as well as by learners, as difficult,…

  14. Mercury stabilization in chemically bonded phosphate ceramics

    International Nuclear Information System (INIS)

    Wagh, A. S.; Singh, D.; Jeong, S. Y.

    2000-01-01

    Mercury stabilization and solidification is a significant challenge for conventional stabilization technologies. This is because of the stringent regulatory limits on leaching of its stabilized products. In a conventional cement stabilization process, Hg is converted at high pH to its hydroxide, which is not a very insoluble compound; hence the preferred route for Hg sulfidation to convert it into insoluble cinnabar (HgS). Unfortunately, efficient formation of this compound is pH-dependent. At a high pH, one obtains a more soluble Hg sulfate, in a very low pH range, insufficient immobilization occurs because of the escape of hydrogen sulfide, while efficient formation of HgS occurs only in a moderately acidic region. Thus, the pH range of 4 to 8 is where stabilization with Chemically Bonded Phosphate Ceramics (CBPC) is carried out. This paper discusses the authors experience on bench-scale stabilization of various US Department of Energy (DOE) waste streams containing Hg in the CBPC process. This process was developed to treat DOE's mixed waste streams. It is a room-temperature-setting process based on an acid-base reaction between magnesium oxide and monopotassium phosphate solution that forms a dense ceramic within hours. For Hg stabilization, addition of a small amount ( 2 S or K 2 S is sufficient in the binder composition. Here the Toxicity Characteristic Leaching Procedure (TCLP) results on CBPC waste forms of surrogate waste streams representing secondary Hg containing wastes such as combustion residues and Delphi DETOXtrademark residues are presented. The results show that although the current limit on leaching of Hg is 0.2 mg/L, the results from the CBPC waste forms are at least one order lower than this stringent limit. Encouraged by these results on surrogate wastes, they treated actual low-level Hg-containing mixed waste from their facility at Idaho. TCLP results on this waste are presented here. The efficient stabilization in all these cases is

  15. The chemical bond as an emergent phenomenon.

    Science.gov (United States)

    Golden, Jon C; Ho, Vinh; Lubchenko, Vassiliy

    2017-05-07

    We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that the symmetry breaking is controlled by density and electronegativity variation. We show that the bond order changes with bond deformation but in a step-like fashion, regions of near constancy separated by electronic localization transitions. These will often cause displacive transitions as well so that the bond strength, order, and length are established self-consistently. We further argue on the inherent relation of the covalent, closed-shell, and multi-center interactions with ionic and metallic bonding. All of these interactions can be viewed as distinct sectors on a phase diagram with density and electronegativity variation as control variables; the ionic and covalent/secondary sectors are associated with on-site and bond-order charge density wave, respectively, the metallic sector with an electronic fluid. While displaying a contiguity at low densities, the metallic and ionic interactions represent distinct phases separated by discontinuous transitions at sufficiently high densities. Multi-center interactions emerge as a hybrid of the metallic and ionic bond that results from spatial coexistence of delocalized and localized electrons. In the present description, the issue of the stability of a compound is that of the mutual miscibility of electronic fluids with distinct degrees of electron localization, supra-atomic ordering in complex inorganic compounds coming about naturally. The notions of electronic localization advanced hereby suggest a high throughput, automated procedure for screening candidate compounds and structures with regard to stability, without the need for computationally costly geometric optimization.

  16. Closing in on chemical bonds by opening up relativity theory.

    Science.gov (United States)

    Whitney, Cynthia K

    2008-03-01

    This paper develops a connection between the phenomenology of chemical bonding and the theory of relativity. Empirical correlations between electron numbers in atoms and chemical bond stabilities in molecules are first reviewed and extended. Quantitative chemical bond strengths are then related to ionization potentials in elements. Striking patterns in ionization potentials are revealed when the data are viewed in an element-independent way, where element-specific details are removed via an appropriate scaling law. The scale factor involved is not explained by quantum mechanics; it is revealed only when one goes back further, to the development of Einstein's special relativity theory.

  17. Microstructure and chemical bonding of DLC films deposited on ACM rubber by PACVD

    NARCIS (Netherlands)

    Martinez-Martinez, D.; Schenkel, M.; Pei, Y.T.; Sánchez-López, J.C.; Hosson, J.Th.M. De

    2011-01-01

    The microstructure and chemical bonding of DLC films prepared by plasma assisted chemical vapor deposition on acrylic rubber (ACM) are studied in this paper. The temperature variation produced by the ion impingement during plasma cleaning and subsequent film deposition was used to modify the film

  18. One hundred years of Lewis Chemical Bond!

    Indian Academy of Sciences (India)

    2016-09-20

    Sep 20, 2016 ... Chemists knew how many electrons are there in each element and were also aware of stable electronic configurations. For example, 'inert gases' having. 8 electrons in the valence shell (now known as s and p orbitals) were very stable. Bonding in polar molecules, called electrovalent those days, such as ...

  19. Unicorns in the world of chemical bonding models.

    Science.gov (United States)

    Frenking, Gernot; Krapp, Andreas

    2007-01-15

    The appearance and the significance of heuristically developed bonding models are compared with the phenomenon of unicorns in mythical saga. It is argued that classical bonding models played an essential role for the development of the chemical science providing the language which is spoken in the territory of chemistry. The advent and the further development of quantum chemistry demands some restrictions and boundary conditions for classical chemical bonding models, which will continue to be integral parts of chemistry. Copyright (c) 2006 Wiley Periodicals, Inc.

  20. Structure of adsorbed monolayers. The surface chemical bond

    International Nuclear Information System (INIS)

    Somorjai, G.A.; Bent, B.E.

    1984-06-01

    This paper attempts to provide a summary of what has been learned about the structure of adsorbed monolayers and about the surface chemical bond from molecular surface science. While the surface chemical bond is less well understood than bonding of molecules in the gas phase or in the solid state, our knowledge of its properties is rapidly accumulating. The information obtained also has great impact on many surface science based technologies, including heterogeneous catalysis and electronic devices. It is hoped that much of the information obtained from studies at solid-gas interfaces can be correlated with molecular behavior at solid-liquid interfaces. 31 references, 42 figures, 1 table

  1. Structure and chemical bond characteristics of LaB6

    International Nuclear Information System (INIS)

    Bai Lina; Ma Ning; Liu Fengli

    2009-01-01

    The structure and chemical bond characteristics of LaB 6 have been achieved by means of the density functional theory using the state-of-the-art full-potential linearized augmented plane wave (FPLAPW) method, which are implemented within the EXCITING code. The results show our optimized lattice constant a (4.158 A), parameter z (0.1981) and bulk modulus B (170.4 GPa) are in good agreement with the corresponding experimental data. Electron localization function (ELF) shows the La-La bond mainly is ionic bond, La-B bond is between ionic and covalent bond while the covalent bond between the nearest neighbor B atoms (B2 and B3) is a little stronger than that between the nearer neighbor B atoms (B1 and B4).

  2. Coupling chemical and biological catalysis: a flexible paradigm for producing biobased chemicals.

    Science.gov (United States)

    Schwartz, Thomas J; Shanks, Brent H; Dumesic, James A

    2016-04-01

    Advances in metabolic engineering have allowed for the development of new biological catalysts capable of selectively de-functionalizing biomass to yield platform molecules that can be upgraded to biobased chemicals using high efficiency continuous processing allowed by heterogeneous chemical catalysis. Coupling these disciplines overcomes the difficulties of selectively activating COH bonds by heterogeneous chemical catalysis and producing petroleum analogues by biological catalysis. We show that carboxylic acids, pyrones, and alcohols are highly flexible platforms that can be used to produce biobased chemicals by this approach. More generally, we suggest that molecules with three distinct functionalities may represent a practical upper limit on the extent of functionality present in the platform molecules that serve as the bridge between biological and chemical catalysis. Copyright © 2016 Elsevier Ltd. All rights reserved.

  3. Biological Art of Producing Useful Chemicals

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 21; Issue 3. Metabolic Engineering: Biological Art of Producing Useful Chemicals. Ram Kulkarni. General Article Volume 21 Issue 3 March 2016 pp 233-237. Fulltext. Click here to view fulltext PDF. Permanent link:

  4. Method for producing components with internal architectures, such as micro-channel reactors, via diffusion bonding sheets

    Science.gov (United States)

    Alman, David E [Corvallis, OR; Wilson, Rick D [Corvallis, OR; Davis, Daniel L [Albany, OR

    2011-03-08

    This invention relates to a method for producing components with internal architectures, and more particularly, this invention relates to a method for producing structures with microchannels via the use of diffusion bonding of stacked laminates. Specifically, the method involves weakly bonding a stack of laminates forming internal voids and channels with a first generally low uniaxial pressure and first temperature such that bonding at least between the asperites of opposing laminates occurs and pores are isolated in interfacial contact areas, followed by a second generally higher isostatic pressure and second temperature for final bonding. The method thereby allows fabrication of micro-channel devices such as heat exchangers, recuperators, heat-pumps, chemical separators, chemical reactors, fuel processing units, and combustors without limitation on the fin aspect ratio.

  5. Bonding effectiveness to different chemically pre-treated dental zirconia.

    Science.gov (United States)

    Inokoshi, Masanao; Poitevin, André; De Munck, Jan; Minakuchi, Shunsuke; Van Meerbeek, Bart

    2014-09-01

    The objective of this study was to evaluate the effect of different chemical pre-treatments on the bond durability to dental zirconia. Fully sintered IPS e.max ZirCAD (Ivoclar Vivadent) blocks were subjected to tribochemical silica sandblasting (CoJet, 3M ESPE). The zirconia samples were additionally pre-treated using one of four zirconia primers/adhesives (Clearfil Ceramic Primer, Kuraray Noritake; Monobond Plus, Ivoclar Vivadent; Scotchbond Universal, 3M ESPE; Z-PRIME Plus, Bisco). Finally, two identically pre-treated zirconia blocks were bonded together using composite cement (RelyX Ultimate, 3M ESPE). The specimens were trimmed at the interface to a cylindrical hourglass and stored in distilled water (7 days, 37 °C), after which they were randomly tested as is or subjected to mechanical ageing involving cyclic tensile stress (10 N, 10 Hz, 10,000 cycles). Subsequently, the micro-tensile bond strength was determined, and SEM fractographic analysis performed. Weibull analysis revealed the highest Weibull scale and shape parameters for the 'Clearfil Ceramic Primer/mechanical ageing' combination. Chemical pre-treatment of CoJet (3M ESPE) sandblasted zirconia using Clearfil Ceramic Primer (Kuraray Noritake) and Monobond Plus (Ivoclar Vivadent) revealed a significantly higher bond strength than when Scotchbond Universal (3M ESPE) and Z-PRIME Plus (Bisco) were used. After ageing, Clearfil Ceramic Primer (Kuraray Noritake) revealed the most stable bond durability. Combined mechanical/chemical pre-treatment, the latter with either Clearfil Ceramic Primer (Kuraray Noritake) or Monobond Plus (Ivoclar Vivadent), resulted in the most durable bond to zirconia. As a standard procedure to durably bond zirconia to tooth tissue, the application of a combined 10-methacryloyloxydecyl dihydrogen phosphate/silane ceramic primer to zirconia is clinically highly recommended.

  6. Benchmarking Density Functionals for Chemical Bonds of Gold

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2017-01-01

    Gold plays a major role in nanochemistry, catalysis, and electrochemistry. Accordingly, hundreds of studies apply density functionals to study chemical bonding with gold, yet there is no systematic attempt to assess the accuracy of these methods applied to gold. This paper reports a benchmark aga...

  7. Electronic properties of interfaces produced by silicon wafer hydrophilic bonding

    Energy Technology Data Exchange (ETDEWEB)

    Trushin, Maxim

    2011-07-15

    The thesis presents the results of the investigations of electronic properties and defect states of dislocation networks (DNs) in silicon produced by wafers direct bonding technique. A new insight into the understanding of their very attractive properties was succeeded due to the usage of a new, recently developed silicon wafer direct bonding technique, allowing to create regular dislocation networks with predefined dislocation types and densities. Samples for the investigations were prepared by hydrophilic bonding of p-type Si (100) wafers with same small misorientation tilt angle ({proportional_to}0.5 ), but with four different twist misorientation angles Atw (being of < , 3 , 6 and 30 , respectively), thus giving rise to the different DN microstructure on every particular sample. The main experimental approach of this work was the measurements of current and capacitance of Schottky diodes prepared on the samples which contained the dislocation network at a depth that allowed one to realize all capabilities of different methods of space charge region spectroscopy (such as CV/IV, DLTS, ITS, etc.). The key tasks for the investigations were specified as the exploration of the DN-related gap states, their variations with gradually increasing twist angle Atw, investigation of the electrical field impact on the carrier emission from the dislocation-related states, as well as the establishing of the correlation between the electrical (DLTS), optical (photoluminescence PL) and structural (TEM) properties of DNs. The most important conclusions drawn from the experimental investigations and theoretical calculations can be formulated as follows: - DLTS measurements have revealed a great difference in the electronic structure of small-angle (SA) and large-angle (LA) bonded interfaces: dominating shallow level and a set of 6-7 deep levels were found in SA-samples with Atw of 1 and 3 , whereas the prevalent deep levels - in LA-samples with Atw of 6 and 30 . The critical twist

  8. Dutch chemical producers pledge emissions cuts

    International Nuclear Information System (INIS)

    Chynoweth, E.; Schoenmakers, J.

    1993-01-01

    Dutch chemical producers have negotiated a long-term agreement with government ministries to reduce emissions of a wide range of chemicals. Industry association Vereniging van de Nederlandse Chemische Industrie (VNCI; Leidschendam) says implementing the commitment will cost companies Dfl 10 billion ($5.4 billion) between 1993 and 2000. VNCI technical director Wim Quik welcomes the accord, which he describes as a management contract, saying, Rather than have legislation, there is a certain adjustment available. Peter Santen, managing director of midsized chemicals player Cindu Chemicals (Uithoorn, the Netherlands) voices some concern about the details of the accord, but adds, we are flexible in trying to agree with the contents of the covenant [it] is better than having new rules from law. The Dutch government, traditionally eager for consensus, has struck a number of such deals with Dutch industries - including packaging, metal, and tire - to reduce emissions and set up environmental management programs. The effort is based on the government's National Environmental Policy Plans - NMP and NMP Plus. Targets for emissions reduction by the chemical industry were provided by a government-funded environmental research institute

  9. EVALUATION OF CEMENT-BONDED PARTICLE BOARD PRODUCED FROM AFZELIA AFRICANA WOOD RESIDUES

    Directory of Open Access Journals (Sweden)

    OLUFEMI A. SOTANNDE

    2012-12-01

    Full Text Available The study was design to evaluate the physical and mechanical properties of cement-bonded particleboards produced from Afzelia africana wood residues. The production variables investigated were three wood particle types (flakes, flake-sawdust mix and sawdust, three chemical accelerators (CaCl2, MgCl2 and AlCl3 and four wood-cement ratios (1:2.0, 1:2.5, 1:3.0 and 1:3.5. The accelerators were based on 2% by weight of cement used. The boards produced were subjected to physical tests such as density, percentage water absorption and thickness swelling. Mechanical properties evaluated were modulus of rupture, internal bonding strength and compressive strength. The results revealed that the type of particle used, wood-cement ratio and chemical additives had a marked influence on the physical and mechanical properties of the boards (p < 0.05. From quality view point, flake-sawdust composite ranked best while flake boards ranked least. Similarly, CaCl2 had the best influence on the setting of the boards followed by MgCl2 and AlCl3. Finally, it has been shown that particle boards that satisfied the BISON type HZ requirement and ISO 8335 can be produced from Afzelia africana particularly at wood-cement of 1:2.5 and above.

  10. Superconducting lead particles produced by chemical techniques

    Science.gov (United States)

    Fariss, T. L.; Nixon, W. E.; Bucelot, T. J.; Deaver, B. S., Jr.; Mitchell, J. W.

    1982-09-01

    The superconductivity of extremely small lead particles has been studied as a function of size, surface condition, and connectivity using chemical techniques to produce particles of well-controlled size and shape suspended in insulating media. Approximately monodisperse suspensions of equiaxed, rod, and lath-shaped particles of lead halides and other lead compounds suspended in gelatin, polyacrylamide, polyvinylpyrrolidone, polyvinyl alcohol, methyl cellulose, and hydroxyethyl cellulose have been produced. These particles have been reduced to pseudomorphs of lead in the liquid phase or the suspensions have been coated on substrates and dried before reduction. Reducing solutions containing aminoiminomethanesulfinic acid are effective with particles of lead halides, lead phosphate, lead sulfate, and lead tartrate. Suspensions of smaller discrete lead particles have also been produced by direct reduction of solutions of soluble lead salts containing suitable polymers, chelating, and stabilizing agents. Dispersions with mean particle dimensions between 3 nm and 5 μm, and a narrow size-frequency distribution, have been produced. The superconductivity of the particles has been characterized by measurements of the magnetization as a function of temperature and magnetic field. The larger particles have a transition temperature of 7.2 K, the same as bulk lead; however, for particles of characteristic dimensions less than 20 nm, the transition temperature is lower by ˜0.1 K.

  11. Superconducting lead particles produced by chemical techniques

    International Nuclear Information System (INIS)

    Fariss, T.L.; Nixon, W.E.; Bucelot, T.J.; Deaver, B.S. Jr.; Mitchell, J.W.

    1982-01-01

    The superconductivity of extremely small lead particles has been studied as a function of size, surface condition, and connectivity using chemical techniques to produce particles of well-controlled size and shape suspended in insulating media. Approximately monodisperse suspensions of equiaxed, rod, and lath-shaped particles of lead halides and other lead compounds suspended in gelatin, polyacrylamide, polyvinylpyrrolidone, polyvinyl alcohol, methyl cellulose, and hydroxyethyl cellulose have been produced. These particles have been reduced to pseudomorphs of lead in the liquid phase or the suspensions have been coated on substrates and dried before reduction. Reducing solutions containing aminoiminomethanesulfinic acid are effective with particles of lead halides, lead phosphate, lead sulfate, and lead tartrate. Suspensions of smaller discrete lead particles have also been produced by direct reduction of solutions of soluble lead salts containing suitable polymers, chelating, and stabilizing agents. Dispersions with mean particle dimensions between 3 nm and 5 μm, and a narrow size-frequency distribution, have been produced. The superconductivity of the particles has been characterized by measurements of the magnetization as a function of temperature and magnetic field. The larger particles have a transition temperature of 7.2 K, the same as bulk lead; however, for particles of characteristic dimensions less than 20 nm, the transition temperature is lower by approx.0.1 K

  12. Chemical bonding in view of electron charge density and kinetic energy density descriptors.

    Science.gov (United States)

    Jacobsen, Heiko

    2009-05-01

    Stalke's dilemma, stating that different chemical interpretations are obtained when one and the same density is interpreted either by means of natural bond orbital (NBO) and subsequent natural resonance theory (NRT) application or by the quantum theory of atoms in molecules (QTAIM), is reinvestigated. It is shown that within the framework of QTAIM, the question as to whether for a given molecule two atoms are bonded or not is only meaningful in the context of a well-defined reference geometry. The localized-orbital-locator (LOL) is applied to map out patterns in covalent bonding interaction, and produces results that are consistent for a variety of reference geometries. Furthermore, LOL interpretations are in accord with NBO/NRT, and assist in an interpretation in terms of covalent bonding. 2008 Wiley Periodicals, Inc.

  13. Chemically bonded ceramic matrix composites: Densification and conversion to diffusion bonding

    International Nuclear Information System (INIS)

    Johnson, B.R.; Guelguen, M.A.; Kriven, W.M.

    1995-01-01

    Chemically bonded ceramics appear to be a promising alternative route for near-net shape fabrication of multi-phase ceramic matrix composites (CMC's). The hydraulic (and refractory) properties of fine mono-calcium aluminate (CaAl 2 O 4 ) powders were used as the chemically bonding matrix phase, while calcia stabilized zirconia powders were the second phase material. Samples containing up to 70 wt% (55 vol%) zirconia have been successfully compacted and sintered. Various processing techniques were evaluated. Processing was optimized based on material properties, dilatometry and simultaneous thermal analysis (DTA/TGA). The physical characteristics of this novel CMC were characterized by hardness, density, and fracture toughness testing. Microstructures were evaluated by SEM and phase identification was verified using XRD

  14. Transport of chemically bonded nuclear energy in a closed cycle with special consideration to energy disconnection

    International Nuclear Information System (INIS)

    Ossami, S.

    1976-01-01

    The article describes the utilisation of nuclear energy in the form of 'nuclear long-distance energy'. Heat produced by nuclear fission is bonded to a reversible chemical reaction (cracking gas) which release the heat again at the place of comsumption by catalytic transformation. The article deals in particular with the process of methane cracking/methanisation, the disconnection of the energy (heat) by the methanisation process and the decisive role of the methanisation catalyzers. (orig.) [de

  15. Using chemical imaging to study bonding of dissimilar alloys

    International Nuclear Information System (INIS)

    Wuhrer, R.; Phillips, M.R.; Huggett, P.

    2002-01-01

    Full text: New welding techniques are currently being developed to bond very dissimilar materials such as cast irons or wear resistant steels welded to mild steel. X-ray mapping and chemical phase imaging provides useful information on the mass transport across the interface as well as phase segregation within the weld joint. Cast iron / steel and wear resistant steel / mild steel weld joints were mounted in a bakelite mount, cross-sectioned with a diamond wafering blade and polished to an optical finish using diamond abrasives. X-ray maps were collected at over a range of accelerating voltages using a Moran Scientific energy dispersive x-ray analysis and mapping system. These elemental x-ray maps were used to generate scatter plots, where pixel frequency versus element concentration profiles are plotted against each other in two or three dimensions for selected elements within the sample. The clusters observed in these plots correspond to different phases within the weld seam. The contributing pixels to each cluster can be used to reconstruct the spatial distribution of its associated phase in a chemical image of the specimen. Of particular interest to this study were the branches and links between clusters in each scatter plot and how these features correlate the chemical distribution of elements both in and around the bond region. Preliminary analysis indicated that these links and branches in the scatter plot correspond to solid solutions between chemical phases and diffusion gradients. Proper interpretation of these scatter plots will provide a better understanding of the chemical processes involved in welding dissimilar materials. Copyright (2002) Australian Society for Electron Microscopy Inc

  16. Vitrified chemically bonded phosphate ceramics for immobilization of radioisotopes

    Science.gov (United States)

    Wagh, Arun S.

    2016-04-05

    A method of immobilizing a radioisotope and vitrified chemically bonded phosphate ceramic (CBPC) articles formed by the method are described. The method comprises combining a radioisotope-containing material, MgO, a source of phosphate, and optionally, a reducing agent, in water at a temperature of less than 100.degree. C. to form a slurry; curing the slurry to form a solid intermediate CBPC article comprising the radioisotope therefrom; comminuting the intermediate CBPC article, mixing the comminuted material with glass frits, and heating the mixture at a temperature in the range of about 900 to about 1500.degree. C. to form a vitrified CBPC article comprising the radioisotope immobilized therein.

  17. Melting and related precursor cooperative phenomena in chemically bonded assemblies

    International Nuclear Information System (INIS)

    March, N.H.

    2004-09-01

    A number of experimental studies of condensed matter assemblies with different types of chemical bonding will provide the focus of this work. Condensed compounds X(CH 3 ) 4 , with X = C,Si or Ge, are the first of such assemblies; two phase boundaries in the pressure temperature plane being studied: melting and a solid phase boundary heralding orientational disordering of molecules still however on a lattice. Secondly, directionally bonded d-electron transition metals such as Ni, Pd and Nb will be treated. Here, melting is the main focus, but the precursor transition is now the separation of a high-temperature ductile solid from a lower temperature mechanically brittle phase. A dislocation-mediated model of these transitions is discussed, leading into the third area of covalently bonded solids graphite and silicon. Here topological defect models again provide the focus; both dislocations and rotation-dislocations now being invoked. Some qualitative suggestions are made to interpret the melting curve of graphite subjected to high pressure. (author)

  18. Hydrogen concentration profiles and chemical bonding in silicon nitride

    International Nuclear Information System (INIS)

    Peercy, P.S.; Stein, H.J.; Doyle, B.L.; Picraux, S.T.

    1978-01-01

    The complementary technique of nuclear reaction analysis and infrared absorption were used to study the concentration profile and chemical bonding of hydrogen in silicon nitride for different preparation and annealing conditions. Silicon nitride prepared by chemical vapor deposition from ammonia-silane mixtures is shown to have hydrogen concentrations of 8.1 and 6.5 at.% for deposition temperatures of 750 and 900 0 C, respectively. Plasma deposition at 300 0 C from these gases results in hydrogen concentrations of approximately 22 at.%. Comparison of nuclear reaction analysis and infrared absorption measurements after isothermal annealing shows that all of the hydrogen retained in the films remains bonded to either silicon or nitrogen and that hydrogen release from the material on annealing is governed by various trap energies involving at least two N-H and one Si-H trap. Reasonable estimates of the hydrogen release rates can be made from the effective diffusion coefficient obtained from measurements of hydrogen migration in hydrogen implanted and annealed films

  19. Electronic structure imperfections and chemical bonding at graphene interfaces

    Science.gov (United States)

    Schultz, Brian Joseph

    The manifestation of novel phenomena upon scaling to finite size has inspired a paradigm shift in materials science that takes advantage of the distinctive electrical and physical properties of nanomaterials. Remarkably, the simple honeycomb arrangement of carbon atoms in a single atomic layer has become renowned for exhibiting never-before-seen electronic and physical phenomena. This archetypal 2-dimensional nanomaterial is known as graphene, a single layer of graphite. Early reports in the 1950's eluded to graphene-like nanostructures that were evidenced from exfoliation of oxidized graphite followed by chemical reduction, absorbed carbon on transition metals, and thermal decomposition of SiC. Furthermore, the earliest tight binding approximation calculations in the 1950's held clues that a single-layer of graphite would behave drastically different than bulk graphite. Not until 2004, when Giem and Novoselov first synthesized graphene by mechanical exfoliation from highly-oriented pyrolytic graphite did the field of graphene-based research bloom within the scientific community. Since 2004, the availability and relatively straight forward synthesis of single-layer graphene (SLG) enabled the observation of remarkable phenomena including: massless Dirac fermions, extremely high mobilities of its charge carriers, room temperature half-integer quantum Hall effect, the Rashba effect, and the potential for ballistic conduction over macroscopic distances. These enticing electronic properties produce the drive to study graphene for use in truly nanoscale electrical interconnects, integrated circuits, transparent conducting electrodes, ultra-high frequency transistors, and spintronic devices, just to name a few. Yet, for almost all real world applications graphene will need to be interfaced with other materials, metals, dielectrics, organics, or any combination thereof that in turn are constituted from various inorganic and organic components. Interfacing graphene, a

  20. Nature of chemical bond through positron angular correlation

    International Nuclear Information System (INIS)

    Ramasamy, S.; Nagarajan, T.

    1979-01-01

    Two photon angular distribution of positron annihilation is measured for compounds (1) m- and (2) p-nitroanilines, (3) m- and (4) p-methylsulphonyl-N, N-dimethylanilines and (5) p-phenylthio- and (6) p-phenoxyanilines in order to investigate the phenomenon of resonance and the involvement of d-orbitals of sulphur in chemical bonding. The FWHM is the same (10.8 mrad) for compounds (1) and (2) indicating that the resonance in the p-isomer does not change the annihilation characteristic much. The measured FWHM (9.4 mrad) for compound (4) is much broader than that of compound (3) (FWHM = 7.7 mrad). In the case of p-isomer, there is the involvement of d-orbitals of sulphur in bond formation. FWHM for compounds (5) and (6) are almost same (8.4 mrad). In this pair the only difference is that the sulphur in one case is replaced by oxygen in the other. Since there is not enough scope for excess electrons to be accomodated at oxygen or sulphur, there is no preferential annihilation of positron at these centres. (auth.)

  1. Electronic structure and chemical bond in technetium dimer

    International Nuclear Information System (INIS)

    Klyagina, A.P.; Fursova, V.D.; Levin, A.A.; Gutsev, G.L.

    1987-01-01

    DV-X α method is used to study electron structure and peculiarities of chemical bond in Tc 2 and Tc 2 2+ dimers. Electron state characteristics are calculated in the basis of numerical Hartree-Fock functions for d 6 s 1 - and d 5 s 2 -configurations of Tc atom and for Tc 2 2+ ion d 5 s 1 -configuration. Disposition order for valence MO in Tc and Tc 2 2+ calculated for the given configurations is presented. It is shown that quinary bond with π u 4 dσ g 2 σ g 4 sσ g 2 δ u 2 configuration corresponds to the ground state of Tc 2 molecule. In Tc 2 some weakening of binding for π- and δ-orbitals and strengthening of total σ-binding in comparison with Mo 2 takes place. In Tc + and Tc 2+ MO composition is slightly changed, but a shift of 2σ-MO relatively MO consisting of d-AO is occured

  2. Using Bonding Enamel-Coated Steel Fixtures to Produce More Durable Brick/Masonry Structures

    Science.gov (United States)

    2010-02-01

    Initial tests with enameled metal straps cracked all the test cylinders and straps would not pull out BUILDING STRONG® New Strong Durable Ties...BUILDING STRONG® Using Bonding Enamel -Coated Steel Fixtures to Produce More Durable Brick/Masonry Structures Principal Investigator: Steven C...COVERED 00-00-2010 to 00-00-2010 4. TITLE AND SUBTITLE Using Bonding Enamel -Coated Steel Fixtures to Produce More Durable Brick/Masonry

  3. Chemical bond activation observed with an x-ray laser

    International Nuclear Information System (INIS)

    Beye, Martin; Öberg, Henrik; Xin, Hongliang

    2016-01-01

    The concept of bonding and anti-bonding orbitals is fundamental in chemistry. The population of those orbitals and the energetic difference between the two reflect the strength of the bonding interaction. Weakening the bond is expected to reduce this energetic splitting, but the transient character of bond-activation has so far prohibited direct experimental access. Lastly, we apply time-resolved soft X-ray spectroscopy at a free-electron laser to directly observe the decreased bonding–anti-bonding splitting following bond-activation using an ultra short optical laser pulse.

  4. Understanding the triple nature of the chemical bond on submicroscopic level

    OpenAIRE

    Klun, Tina

    2017-01-01

    The master’s thesis addresses three definitions of chemical bond with particular emphasis on the sub-microscopic level in a comprehensive manner. Slovenian pupils are taught about chemical bond for the first time in the eighth grade of primary school as part of learning about the connection between particles. Due to the abstract nature of the notion chemical bond, it is essential that pupils are encouraged to learn about the topic on the macroscopic, sub microscopic and symbolic level as this...

  5. Four chemical methods of porcelain conditioning and their influence over bond strength and surface integrity

    Science.gov (United States)

    Stella, João Paulo Fragomeni; Oliveira, Andrea Becker; Nojima, Lincoln Issamu; Marquezan, Mariana

    2015-01-01

    OBJECTIVE: To assess four different chemical surface conditioning methods for ceramic material before bracket bonding, and their impact on shear bond strength and surface integrity at debonding. METHODS: Four experimental groups (n = 13) were set up according to the ceramic conditioning method: G1 = 37% phosphoric acid etching followed by silane application; G2 = 37% liquid phosphoric acid etching, no rinsing, followed by silane application; G3 = 10% hydrofluoric acid etching alone; and G4 = 10% hydrofluoric acid etching followed by silane application. After surface conditioning, metal brackets were bonded to porcelain by means of the Transbond XP system (3M Unitek). Samples were submitted to shear bond strength tests in a universal testing machine and the surfaces were later assessed with a microscope under 8 X magnification. ANOVA/Tukey tests were performed to establish the difference between groups (α= 5%). RESULTS: The highest shear bond strength values were found in groups G3 and G4 (22.01 ± 2.15 MPa and 22.83 ± 3.32 Mpa, respectively), followed by G1 (16.42 ± 3.61 MPa) and G2 (9.29 ± 1.95 MPa). As regards surface evaluation after bracket debonding, the use of liquid phosphoric acid followed by silane application (G2) produced the least damage to porcelain. When hydrofluoric acid and silane were applied, the risk of ceramic fracture increased. CONCLUSIONS: Acceptable levels of bond strength for clinical use were reached by all methods tested; however, liquid phosphoric acid etching followed by silane application (G2) resulted in the least damage to the ceramic surface. PMID:26352845

  6. Chemical Bond Parameters in Sr3MRhO6 (M=Rare earth)

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Chemical bond parameters, that is, bond covalency, bond valence, macroscopic linear susceptibility, and oxidation states of elements in Sr3MRhO6 (M=Sm, Eu, Tb, Dy, Ho, Er, Yb) have been calculated. The results indicate that the bond covalency of M-O decreases sharply with the decrease of ionic radius of M3+ from Sm to Yb, while no obvious trend has been found for Rh-O and Sr-O bonds. The global instability index indicates that the crystal structures of Sr3MrhO6 (M = Sm, Eu, Tb, Dy, Ho) have strained bonds.

  7. Physico-chemical analyses and corrosion effect of produced water ...

    African Journals Online (AJOL)

    Physico-chemical characteristics of the composite produced water sample used for the study has a higher concentration compared with DPR standard for discharge of produced formation water into surface environment. It was assumed that the corrosion of the coupons was due to presence of high chemical matters in the ...

  8. Method of waste stabilization with dewatered chemically bonded phosphate ceramics

    Science.gov (United States)

    Wagh, Arun; Maloney, Martin D.

    2010-06-29

    A method of stabilizing a waste in a chemically bonded phosphate ceramic (CBPC). The method consists of preparing a slurry including the waste, water, an oxide binder, and a phosphate binder. The slurry is then allowed to cure to a solid, hydrated CBPC matrix. Next, bound water within the solid, hydrated CBPC matrix is removed. Typically, the bound water is removed by applying heat to the cured CBPC matrix. Preferably, the quantity of heat applied to the cured CBPC matrix is sufficient to drive off water bound within the hydrated CBPC matrix, but not to volatalize other non-water components of the matrix, such as metals and radioactive components. Typically, a temperature range of between 100.degree. C.-200.degree. C. will be sufficient. In another embodiment of the invention wherein the waste and water have been mixed prior to the preparation of the slurry, a select amount of water may be evaporated from the waste and water mixture prior to preparation of the slurry. Another aspect of the invention is a direct anyhydrous CBPC fabrication method wherein water is removed from the slurry by heating and mixing the slurry while allowing the slurry to cure. Additional aspects of the invention are ceramic matrix waste forms prepared by the methods disclosed above.

  9. Representations of Chemical Bonding Models in School Textbooks--Help or Hindrance for Understanding?

    Science.gov (United States)

    Bergqvist, Anna; Drechsler, Michal; De Jong, Onno; Rundgren, Shu-Nu Chang

    2013-01-01

    Models play an important and central role in science as well as in science education. Chemical bonding is one of the most important topics in upper secondary school chemistry, and this topic is dominated by the use of models. In the past decade, research has shown that chemical bonding is a topic that students find difficult, and therefore, a wide…

  10. Exact solutions for chemical bond orientations from residual dipolar couplings

    International Nuclear Information System (INIS)

    Wedemeyer, William J.; Rohl, Carol A.; Scheraga, Harold A.

    2002-01-01

    New methods for determining chemical structures from residual dipolar couplings are presented. The fundamental dipolar coupling equation is converted to an elliptical equation in the principal alignment frame. This elliptical equation is then combined with other angular or dipolar coupling constraints to form simple polynomial equations that define discrete solutions for the unit vector(s). The methods are illustrated with residual dipolar coupling data on ubiquitin taken in a single anisotropic medium. The protein backbone is divided into its rigid groups (namely, its peptide planes and C α frames), which may be solved for independently. A simple procedure for recombining these independent solutions results in backbone dihedral angles φ and ψ that resemble those of the known native structure. Subsequent refinement of these φ-ψ angles by the ROSETTA program produces a structure of ubiquitin that agrees with the known native structure to 1.1 A C α rmsd

  11. Chemical milling solution produces smooth surface finish on aluminum

    Science.gov (United States)

    Lorenzen, H. C.

    1966-01-01

    Elementary sulfur mixed into a solution of caustic soda and salts produces an etchant which will chemically mill end-grain surfaces on aluminum plate. This composition results in the least amount of thickness variation and pitting.

  12. Chemical composition and microbial load of cheese produced using ...

    African Journals Online (AJOL)

    Aframomum sceptrum) on the chemical composition and microbial load of cheese was evaluated in a Completely Randomized Design. Cheese produced with 1% bear berry (Aframomum sceptrum) had the highest (P < 0.05) crude protein content ...

  13. Glutamic Acid Selective Chemical Cleavage of Peptide Bonds.

    Science.gov (United States)

    Nalbone, Joseph M; Lahankar, Neelam; Buissereth, Lyssa; Raj, Monika

    2016-03-04

    Site-specific hydrolysis of peptide bonds at glutamic acid under neutral aqueous conditions is reported. The method relies on the activation of the backbone amide chain at glutamic acid by the formation of a pyroglutamyl (pGlu) imide moiety. This activation increases the susceptibility of a peptide bond toward hydrolysis. The method is highly specific and demonstrates broad substrate scope including cleavage of various bioactive peptides with unnatural amino acid residues, which are unsuitable substrates for enzymatic hydrolysis.

  14. Chemical bonding and the equilibrium composition of Grignard reagents in ethereal solutions.

    Science.gov (United States)

    Henriques, André M; Barbosa, André G H

    2011-11-10

    A thorough analysis of the electronic structure and thermodynamic aspects of Grignard reagents and its associated equilibrium composition in ethereal solutions is performed. Considering methylmagnesium halides containing fluorine, chlorine, and bromine, we studied the neutral, charged, and radical species associated with their chemical equilibrium in solution. The ethereal solvents considered, tetrahydrofuran (THF) and ethyl ether (Et(2)O), were modeled using the polarizable continuum model (PCM) and also by explicit coordination to the Mg atoms in a cluster. The chemical bonding of the species that constitute the Grignard reagent is analyzed in detail with generalized valence bond (GVB) wave functions. Equilibrium constants were calculated with the DFT/M06 functional and GVB wave functions, yielding similar results. According to our calculations and existing kinetic and electrochemical evidence, the species R(•), R(-), (•)MgX, and RMgX(2)(-) must be present in low concentration in the equilibrium. We conclude that depending on the halogen, a different route must be followed to produce the relevant equilibrium species in each case. Chloride and bromide must preferably follow a "radical-based" pathway, and fluoride must follow a "carbanionic-based" pathway. These different mechanisms are contrasted against the available experimental results and are proven to be consistent with the existing thermodynamic data on the Grignard reagent equilibria.

  15. Representational Classroom Practices that Contribute to Students' Conceptual and Representational Understanding of Chemical Bonding

    Science.gov (United States)

    Hilton, Annette; Nichols, Kim

    2011-01-01

    Understanding bonding is fundamental to success in chemistry. A number of alternative conceptions related to chemical bonding have been reported in the literature. Research suggests that many alternative conceptions held by chemistry students result from previous teaching; if teachers are explicit in the use of representations and explain their…

  16. Pen confinement of yearling ewes with cows or heifers for 14 days to produce bonded sheep.

    Science.gov (United States)

    Fredrickson, E L.; Anderson, D M.; Estell, R E.; Havstad, K M.; Shupe, W L.; Remmenga, M D.

    2001-06-01

    Mixed species stocking is commonly a more ecologically sound and efficient use of forage resources than single species stocking, especially in pastures having complex assemblages of forage species. However, in many environments livestock predation on especially smaller ruminants adds an extra challenge to mixed species stocking. When mixed sheep and cattle remain consistently as a cohesive group (flerd), predation risks are lessened, while fencing and herding costs are reduced. To establish a cohesive group (bond), a 30-day bonding period in which young sheep and cattle pairs are penned together is currently recommended. The purpose of this research was to test if a bond could be produced in open field test. Other behaviors were also noted and recorded during the field test. Separation distance did not differ (P=0.973) between the PC and PH treatments; however, separation distance for NC versus NH (Ptime grazing and less time walking than animals not previously penned for 14 days. Penned animals also vocalized less than non-penned animals during the open field test. The bond sheep formed to the bovines was not affected by cow age. These data suggest that inter-specific bond formation using pen confinement can be accomplished within 14 days, representing a 53% savings in time and associated costs when compared to pen confinement lasting 30 days.

  17. Chemical bonding of hydrogen molecules to transition metal complexes

    International Nuclear Information System (INIS)

    Kubas, G.J.

    1990-01-01

    The complex W(CO) 3 (PR 3 ) 2 (H 2 ) (CO = carbonyl; PR 3 = organophosphine) was prepared and was found to be a stable crystalline solid under ambient conditions from which the hydrogen can be reversibly removed in vacuum or under an inert atmosphere. The weakly bonded H 2 exchanges easily with D 2 . This complex represents the first stable compound containing intermolecular interaction of a sigma-bond (H-H) with a metal. The primary interaction is reported to be donation of electron density from the H 2 bonding electron pair to a vacant metal d-orbital. A series of complexes of molybdenum of the type Mo(CO)(H 2 )(R 2 PCH 2 CH 2 PR 2 ) 2 were prepared by varying the organophosphine substitutent to demonstrate that it is possible to bond either dihydrogen or dihydride by adjusting the electron-donating properties of the co-ligands. Results of infrared and NMR spectroscopic studies are reported. 20 refs., 5 fig

  18. Initiated chemical vapor deposited nanoadhesive for bonding National Ignition Facility's targets

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Tom [Univ. of California, Berkeley, CA (United States)

    2016-05-19

    Currently, the target fabrication scientists in National Ignition Facility Directorate at Lawrence Livermore National Laboratory (LLNL) is studying the propagation force resulted from laser impulses impacting a target. To best study this, they would like the adhesive used to glue the target substrates to be as thin as possible. The main objective of this research project is to create adhesive glue bonds for NIF’s targets that are ≤ 1 μm thick. Polyglycidylmethacrylate (PGMA) thin films were coated on various substrates using initiated chemical vapor deposition (iCVD). Film quality studies using white light interferometry reveal that the iCVD PGMA films were smooth. The coated substrates were bonded at 150 °C under vacuum, with low inflow of Nitrogen. Success in bonding most of NIF’s mock targets at thicknesses ≤ 1 μm indicates that our process is feasible in bonding the real targets. Key parameters that are required for successful bonding were concluded from the bonding results. They include inert bonding atmosphere, sufficient contact between the PGMA films, and smooth substrates. Average bond strength of 0.60 MPa was obtained from mechanical shearing tests. The bonding failure mode of the sheared interfaces was observed to be cohesive. Future work on this project will include reattempt to bond silica aerogel to iCVD PGMA coated substrates, stabilize carbon nanotube forests with iCVD PGMA coating, and kinetics study of PGMA thermal crosslinking.

  19. Coulombic Interaction in Finnish Middle School Chemistry: A Systemic Perspective on Students' Conceptual Structure of Chemical Bonding

    Science.gov (United States)

    Joki, Jarkko; Lavonen, Jari; Juuti, Kalle; Aksela, Maija

    2015-01-01

    The aim of this study was to design a novel and holistic way to teach chemical bonding at the middle school level according to research on the teaching and learning of bonding. A further aim was to investigate high achieving middle school students' conceptual structures concerning chemical bonding by using a systemic perspective. Students in one…

  20. Representational Classroom Practices that Contribute to Students' Conceptual and Representational Understanding of Chemical Bonding

    Science.gov (United States)

    Hilton, Annette; Nichols, Kim

    2011-11-01

    Understanding bonding is fundamental to success in chemistry. A number of alternative conceptions related to chemical bonding have been reported in the literature. Research suggests that many alternative conceptions held by chemistry students result from previous teaching; if teachers are explicit in the use of representations and explain their content-specific forms and functions, this might be avoided. The development of an understanding of and ability to use multiple representations is crucial to students' understanding of chemical bonding. This paper draws on data from a larger study involving two Year 11 chemistry classes (n = 27, n = 22). It explores the contribution of explicit instruction about multiple representations to students' understanding and representation of chemical bonding. The instructional strategies were documented using audio-recordings and the teacher-researcher's reflection journal. Pre-test-post-test comparisons showed an improvement in conceptual understanding and representational competence. Analysis of the students' texts provided further evidence of the students' ability to use multiple representations to explain macroscopic phenomena on the molecular level. The findings suggest that explicit instruction about representational form and function contributes to the enhancement of representational competence and conceptual understanding of bonding in chemistry. However, the scaffolding strategies employed by the teacher play an important role in the learning process. This research has implications for professional development enhancing teachers' approaches to these aspects of instruction around chemical bonding.

  1. Method for producing bio-fuel that integrates heat from carbon-carbon bond-forming reactions to drive biomass gasification reactions

    Science.gov (United States)

    Cortright, Randy D [Madison, WI; Dumesic, James A [Verona, WI

    2011-01-18

    A low-temperature catalytic process for converting biomass (preferably glycerol recovered from the fabrication of bio-diesel) to synthesis gas (i.e., H.sub.2/CO gas mixture) in an endothermic gasification reaction is described. The synthesis gas is used in exothermic carbon-carbon bond-forming reactions, such as Fischer-Tropsch, methanol, or dimethylether syntheses. The heat from the exothermic carbon-carbon bond-forming reaction is integrated with the endothermic gasification reaction, thus providing an energy-efficient route for producing fuels and chemicals from renewable biomass resources.

  2. Relaxation of the chemical bond skin chemisorption size matter ZTP mechanics H2O myths

    CERN Document Server

    Sun, Chang Q

    2014-01-01

    The aim of this book is to explore the detectable properties of a material to the parameters of bond and non-bond involved and to clarify the interdependence of various properties. This book is composed of four parts; Part I deals with the formation and relaxation dynamics of bond and non-bond during chemisorptions with uncovering of the correlation among the chemical bond, energy band, and surface potential barrier (3B) during reactions; Part II is focused on the relaxation of bonds between atoms with fewer neighbors than the ideal in bulk with unraveling of the bond order-length-strength (BOLS) correlation mechanism, which clarifies the nature difference between nanostructures and bulk of the same substance; Part III deals with the relaxation dynamics of bond under heating and compressing with revealing of rules on the temperature-resolved elastic and plastic properties of low-dimensional materials; Part IV is focused on the asymmetric relaxation dynamics of the hydrogen bond (O:H-O) and the anomalous behav...

  3. Atomic Charges and Chemical Bonding in Y-Ga Compounds

    Directory of Open Access Journals (Sweden)

    Yuri Grin

    2018-02-01

    Full Text Available A negative deviation from Vegard rule for the average atomic volume versus yttrium content was found from experimental crystallographic information about the binary compounds of yttrium with gallium. Analysis of the electron density (DFT calculations employing the quantum theory of atoms in molecules revealed an increase in the atomic volumes of both Y and Ga with the increase in yttrium content. The non-linear increase is caused by the strengthening of covalent Y-Ga interactions with stronger participation of genuine penultimate shell electrons (4d electrons of yttrium in the valence region. Summing the calculated individual atomic volumes for a unit cell allows understanding of the experimental trend. With increasing yttrium content, the polarity of the Y-Ga bonding and, thus its ionicity, rises. The covalency of the atomic interactions in Y-Ga compounds is consistent with their delocalization from two-center to multi-center ones.

  4. Interaction between benzenedithiolate and gold: Classical force field for chemical bonding

    Science.gov (United States)

    Leng, Yongsheng; Krstić, Predrag S.; Wells, Jack C.; Cummings, Peter T.; Dean, David J.

    2005-06-01

    We have constructed a group of classical potentials based on ab initio density-functional theory (DFT) calculations to describe the chemical bonding between benzenedithiolate (BDT) molecule and gold atoms, including bond stretching, bond angle bending, and dihedral angle torsion involved at the interface between the molecule and gold clusters. Three DFT functionals, local-density approximation (LDA), PBE0, and X3LYP, have been implemented to calculate single point energies (SPE) for a large number of molecular configurations of BDT-1, 2 Au complexes. The three DFT methods yield similar bonding curves. The variations of atomic charges from Mulliken population analysis within the molecule/metal complex versus different molecular configurations have been investigated in detail. We found that, except for bonded atoms in BDT-1, 2 Au complexes, the Mulliken partial charges of other atoms in BDT are quite stable, which significantly reduces the uncertainty in partial charge selections in classical molecular simulations. Molecular-dynamics (MD) simulations are performed to investigate the structure of BDT self-assembled monolayer (SAM) and the adsorption geometry of S adatoms on Au (111) surface. We found that the bond-stretching potential is the most dominant part in chemical bonding. Whereas the local bonding geometry of BDT molecular configuration may depend on the DFT functional used, the global packing structure of BDT SAM is quite independent of DFT functional, even though the uncertainty of some force-field parameters for chemical bonding can be as large as ˜100%. This indicates that the intermolecular interactions play a dominant role in determining the BDT SAMs global packing structure.

  5. New conception in the theory of chemical bonding; the role of core and valence atomic orbitals in formation of chemical bonds

    International Nuclear Information System (INIS)

    Kostikova, G.P.; Kostikov, Yu.P.; Korol'kov, D.V.

    1986-01-01

    An analysis of x-ray photoelectron spectra leads to a simple and consistent conception in the theory of chemical bonding, which satisfies (unlike the simple MO-LCAO theory) the virial theorem and defines the roles of the core and valence atomic orbitals in the formation of chemical bonds. Its essence is clear from the foregoing: the exothermic effects of the formation of complexes are caused by the lowering of the energies of the core levels of the central atoms with simultaneous small changes in the energies of the core levels of the ligands despite the significant destabilization of the delocalized valence MO's in comparison to the orbital energies of the corresponding free atoms. In order to confirm these ideas, they recorded the x-ray photoelectron spectra of the valence region and the inner levels of single-crystal silicon carbide, silicon, and graphite

  6. Electronic parameters of Sr2Nb2O7 and chemical bonding

    DEFF Research Database (Denmark)

    Atuchin, V.V.; Grivel, Jean-Claude; Korotkov, A.S.

    2008-01-01

    /2)) and Delta(O-Sr) = BE(O 1s)-BE(Sr 3d(5/2)), were used to characterize the valence electron transfer on the formation of the Nb-O and Sr-O bonds. The chemical bonding effects were considered on the basis of our XPS results for Sr2Nb2O7 and earlier published structural and XPS data for other Sr- or Nb...

  7. X-ray electron density investigation of chemical bonding in van der Waals materials

    Science.gov (United States)

    Kasai, Hidetaka; Tolborg, Kasper; Sist, Mattia; Zhang, Jiawei; Hathwar, Venkatesha R.; Filsø, Mette Ø.; Cenedese, Simone; Sugimoto, Kunihisa; Overgaard, Jacob; Nishibori, Eiji; Iversen, Bo B.

    2018-03-01

    Van der Waals (vdW) solids have attracted great attention ever since the discovery of graphene, with the essential feature being the weak chemical bonding across the vdW gap. The nature of these weak interactions is decisive for many extraordinary properties, but it is a strong challenge for current theory to accurately model long-range electron correlations. Here we use synchrotron X-ray diffraction data to precisely determine the electron density in the archetypal vdW solid, TiS2, and compare the results with density functional theory calculations. Quantitative agreement is observed for the chemical bonding description in the covalent TiS2 slabs, but significant differences are identified for the interactions across the gap, with experiment revealing more electron deformation than theory. The present data provide an experimental benchmark for testing theoretical models of weak chemical bonding.

  8. Fast and accurate covalent bond predictions using perturbation theory in chemical space

    Science.gov (United States)

    Chang, Kuang-Yu; von Lilienfeld, Anatole

    I will discuss the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among systems of different chemical composition. We have investigated single, double, and triple bonds occurring in small sets of iso-valence-electronic molecular species with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order estimates of covalent bonding potentials can achieve chemical accuracy (within 1 kcal/mol) if the alchemical interpolation is vertical (fixed geometry) among chemical elements from third and fourth row of the periodic table. When applied to nonbonded systems of molecular dimers or solids such as III-V semiconductors, alanates, alkali halides, and transition metals, similar observations hold, enabling rapid predictions of van der Waals energies, defect energies, band-structures, crystal structures, and lattice constants.

  9. Al/Ni metal intermetallic composite produced by accumulative roll bonding and reaction annealing

    International Nuclear Information System (INIS)

    Mozaffari, A.; Hosseini, M.; Manesh, H. Danesh

    2011-01-01

    Highlights: → Al/Ni metallic composites produced by accumulative roll bonding were heat treated at different temperatures and periods, to investigate the effect of reaction annealing on the structure and mechanical properties. → Based on the annealing conditions, various intermetallic phases were formed. The structure and composition of the composites were detected by SEM and XRD techniques. → The strength of the initial metallic composite can be improved due to the formation of the hard intermetallic phases, by the heat treatment process. - Abstract: In this research, Al/Ni multilayers composites were produced by accumulative roll bonding and then annealed at different temperatures and durations. The structure and mechanical properties of the fabricated metal intermetallic composites (MICs) were investigated. Scanning electron microscopy and X-ray diffraction analyses were used to evaluate the structure and composition of the composite. The Al 3 Ni intermetallic phase is formed in the Al/Ni interface of the samples annealed at 300 and 400 deg. C. When the temperature increased to 500 deg. C, the Al 3 Ni 2 phase was formed in the composite structure and grew, while the Al 3 Ni and Al phases were simultaneously dissociated. At these conditions, the strength of MIC reached the highest content and was enhanced by increasing time. At 600 deg. C, the AlNi phase was formed and the mechanical properties of MIC were intensively degraded due to the formation of structural porosities.

  10. The role of radial nodes of atomic orbitals for chemical bonding and the periodic table.

    Science.gov (United States)

    Kaupp, Martin

    2007-01-15

    The role of radial nodes, or of their absence, in valence orbitals for chemical bonding and periodic trends is discussed from a unified viewpoint. In particular, we emphasize the special role of the absence of a radial node whenever a shell with angular quantum number l is occupied for the first time (lack of "primogenic repulsion"), as with the 1s, 2p, 3d, and 4f shells. Although the consequences of the very compact 2p shell (e.g. good isovalent hybridization, multiple bonding, high electronegativity, lone-pair repulsion, octet rule) are relatively well known, it seems that some of the aspects of the very compact 3d shell in transition-metal chemistry are less well appreciated, e.g., the often weakened and stretched bonds at equilibrium structure, the frequently colored complexes, and the importance of nondynamical electron-correlation effects in bonding. Copyright (c) 2006 Wiley Periodicals, Inc.

  11. Chemical activation of molecules by metals: Experimental studies of electron distributions and bonding

    International Nuclear Information System (INIS)

    Lichtenberger, D.L.

    1991-10-01

    The formal relationship between measured molecular ionization energies and thermodynamic bond dissociation energies has been developed into a single equation which unifies the treatment of covalent bonds, ionic bonds, and partially ionic bonds. This relationship has been used to clarify the fundamental thermodynamic information relating to metal-hydrogen, metal-alkyl, and metal-metal bond energies. We have been able to obtain a direct observation and measurement of the stabilization energy provided by the agostic interaction of the C-H bond with the metal. The ionization energies have also been used to correlate the rates of carbonyl substitution reactions of (η 5 -C 5 H 4 X)Rh(CO) 2 complexes, and to reveal the electronic factors that control the stability of the transition state. The extent that the electronic features of these bonding interactions transfer to other chemical systems is being investigated in terms of the principle of additivity of ligand electronic effects. Specific examples under study include metal- phosphines, metal-halides, and metallocenes. Especially interesting has been the recent application of these techniques to the characterization of the soccer-ball shaped C 60 molecule, buckminsterfullerene, and its interaction with a metal surface. The high-resolution valence ionizations in the gas phase reveal the high symmetry of the molecule, and studies of thin films of C 60 reveal weak intermolecular interactions. Scanning tunneling and atomic force microscopy reveal the arrangement of spherical molecules on gold substrates, with significant delocalization of charge from the metal surface. 21 refs

  12. The Collaboration of Cooperative Learning and Conceptual Change: Enhancing the Students' Understanding of Chemical Bonding Concepts

    Science.gov (United States)

    Eymur, Gülüzar; Geban, Ömer

    2017-01-01

    The main purpose of this study was to investigate the effects of cooperative learning based on conceptual change approach instruction on ninth-grade students' understanding in chemical bonding concepts compared to traditional instruction. Seventy-two ninth-grade students from two intact chemistry classes taught by the same teacher in a public high…

  13. Spunlaced and chemically bonded nonwovens for filtration applications: Performance evaluation and comparison

    CSIR Research Space (South Africa)

    Boguslavsky, L

    2008-11-01

    Full Text Available . The physical, mechanical and performance properties were measured and compared. It was concluded that chemical bonding had a higher effect on the fabric structural changes, such as pore size and its distribution. The results showed an improvement in dust...

  14. Chemical elements dynamic in the fermentation process of ethanol producing

    International Nuclear Information System (INIS)

    Nepomuceno, N.; Nadai Fernandes, E.A. de; Bacchi, M.A.

    1994-01-01

    This paper provides useful information about the dynamics of chemical elements analysed by instrumental neutron activation analysis (INAA) and, found in the various segments of the fermentation process of producing ethanol from sugar cane. For this, a mass balance of Ce, Co, Cs, Eu, Fe, Hf, La, Sc, Sm, and Th, terrigenous elements, as well as Br, K, Rb, and Zn, sugar cane plant elements, has been demonstrated for the fermentation vats in industrial conditions of ethanol production. (author). 10 refs, 4 figs, 1 tab

  15. Low-temperature wafer direct bonding of silicon and quartz glass by a two-step wet chemical surface cleaning

    Science.gov (United States)

    Wang, Chenxi; Xu, Jikai; Zeng, Xiaorun; Tian, Yanhong; Wang, Chunqing; Suga, Tadatomo

    2018-02-01

    We demonstrate a facile bonding process for combining silicon and quartz glass wafers by a two-step wet chemical surface cleaning. After a post-annealing at 200 °C, strong bonding interfaces with no defects or microcracks were obtained. On the basis of the detailed surface and bonding interface characterizations, the bonding mechanism was explored and discussed. The amino groups terminated on the cleaned surfaces might contribute to the bonding strength enhancement during the annealing. This cost-effective bonding process has great potentials for silicon- and glass-based heterogeneous integrations without requiring a vacuum system.

  16. Prediction of Xaa-Pro peptide bond conformation from sequence and chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Bax, Ad, E-mail: bax@nih.go [National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Laboratory of Chemical Physics (United States)

    2010-03-15

    We present a program, named Promega, to predict the Xaa-Pro peptide bond conformation on the basis of backbone chemical shifts and the amino acid sequence. Using a chemical shift database of proteins of known structure together with the PDB-extracted amino acid preference of cis Xaa-Pro peptide bonds, a cis/trans probability score is calculated from the backbone and {sup 13}C{sup {beta}} chemical shifts of the proline and its neighboring residues. For an arbitrary number of input chemical shifts, which may include Pro-{sup 13}C{sup {gamma}}, Promega calculates the statistical probability that a Xaa-Pro peptide bond is cis. Besides its potential as a validation tool, Promega is particularly useful for studies of larger proteins where Pro-{sup 13}C{sup {gamma}} assignments can be challenging, and for on-going efforts to determine protein structures exclusively on the basis of backbone and {sup 13}C{sup {beta}} chemical shifts.

  17. Effect of raw material ratios on the compressive strength of magnesium potassium phosphate chemically bonded ceramics

    International Nuclear Information System (INIS)

    Wang, Ai-juan; Yuan, Zhi-long; Zhang, Jiao; Liu, Lin-tao; Li, Jun-ming; Liu, Zheng

    2013-01-01

    The compressive strength of magnesium potassium phosphate chemically bonded ceramics is important in biomedical field. In this work, the compressive strength of magnesium potassium phosphate chemically bonded ceramics was investigated with different liquid-to-solid and MgO-to-KH 2 PO 4 ratios. X-ray diffractometer was applied to characterize its phase composition. The microstructure was imaged using a scanning electron microscope. The results showed that the compressive strength of the chemically bonded ceramics increased with the decrease of liquid-to-solid ratio due to the change of the packing density and the crystallinity of hydrated product. However, with the increase of MgO-to-KH 2 PO 4 weight ratio, its compressive strength increased firstly and then decreased. The low compressive strength in lower MgO-to-KH 2 PO 4 ratio might be explained by the existence of the weak phase KH 2 PO 4 . However, the low value of compressive strength with the higher MgO-to-KH 2 PO 4 ratio might be caused by lack of the joined phase in the hydrated product. Besides, it has been found that the microstructures were different in these two cases by the scanning electron microscope. Colloidal structure appeared for the samples with lower liquid-to-solid and higher MgO-to-KH 2 PO 4 ratios possibly because of the existence of amorphous hydrated products. The optimization of both liquid-to-solid and MgO-to-KH 2 PO 4 ratios was important to improve the compressive strength of magnesium potassium phosphate chemically bonded ceramics. - Highlights: • High packing density and amorphous hydrated phase improved the compressive strength. • Residual KH 2 PO 4 and poor bonding phase lower the compressive strength. • MPCBC fabricated with optimized parameters had the highest compressive strength

  18. Technical assessment of three layered cement-bonded boards produced from wastepaper and sawdust

    International Nuclear Information System (INIS)

    Fuwape, Joseph Adeola; Fabiyi, James Sunday; Osuntuyi, Edward Olusola

    2007-01-01

    The technical properties of three layered cement-bonded boards (CBBs) made from wastepaper and sawdust were investigated. The CBBs were produced at three density levels of 1000, 1200 and 1300 kg/m 3 and at four cement/particle ratios of 2.0:1, 2.5:1, 3.0:1 and 3.5:1 on a weight to weight basis. The technical properties evaluated were modulus of rupture (MOR), modulus of elasticity (MOE), water absorption (WA) and thickness swelling (TS). The MOR values ranged from 4.85 to 11.69 MPa and MOE values ranged from 2.80 to 5.57 GPa. The mean values of WA and TS after 24 h of water soaking of the CBBs ranged from 18.18% to 40.49% and 3.55% to 12.13%, respectively. MOR and MOE of the CBBs increased with increase in board density, but MOR decreased with the increase in cement/particle ratio. On the other hand, WA and TS decreased with increase in board density and cement/particle ratio. CBBs produced from wastepaper and sawdust at cement/particle ratios of 3.0:1 and 3.5:1 are suitable for building construction such as paneling, ceiling and partitioning

  19. Theoretical study of relativistic effects in the electronic structure and chemical bonding of UF6

    International Nuclear Information System (INIS)

    Onoe, Jun; Takeuchi, Kazuo; Sekine, Rika; Nakamatsu, Hirohide; Mukoyama, Takeshi; Adachi, Hirohiko.

    1992-01-01

    We have performed the relativistic molecular orbital calculation for the ground state of UF 6 , using the discrete-variational Dirac-Slater method (DV-DS), in order to elucidate the relativistic effects in the electronic structure and chemical bonding. Compared with the electronic structure calculated by the non-relativistic Hartree-Fock-Slater (DV-X α )MO method, not only the direct relativistic effects (spin-orbit splitting etc), but also the indirect effect due to the change in screening core potential charge are shown to be important in the MO level structure. From the U-F bond overlap population analysis, we found that the U-F bond formation can be explained only by the DV-DS, not by the DV-X α . The calculated electronic structure in valence energy region (-20-OeV) and excitation energies in UV region are in agreement with experiments. (author)

  20. Studying Chemical Reactions, One Bond at a Time, with Single Molecule AFM Techniques

    Science.gov (United States)

    Fernandez, Julio M.

    2008-03-01

    The mechanisms by which mechanical forces regulate the kinetics of a chemical reaction are unknown. In my lecture I will demonstrate how we use single molecule force-clamp spectroscopy and protein engineering to study the effect of force on the kinetics of thiol/disulfide exchange. Reduction of disulfide bond via the thiol/disulfide exchange chemical reaction is crucial in regulating protein function and is of common occurrence in mechanically stressed proteins. While reduction is thought to proceed through a substitution nucleophilic bimolecular (SN2) reaction, the role of a mechanical force in modulating this chemical reaction is unknown. We apply a constant stretching force to single engineered disulfide bonds and measure their rate of reduction by dithiothreitol (DTT). We find that while the reduction rate is linearly dependent on the concentration of DTT, it is exponentially dependent on the applied force, increasing 10-fold over a 300 pN range. This result predicts that the disulfide bond lengthens by 0.34 å at the transition state of the thiol/disulfide exchange reaction. In addition to DTT, we also study the reduction of the engineered disulfide bond by the E. coli enzyme thioredoxin (Trx). Thioredoxins are enzymes that catalyze disulfide bond reduction in all organisms. As before, we apply a mechanical force in the range of 25-450 pN to the engineered disulfide bond substrate and monitor the reduction of these bonds by individual enzymes. In sharp contrast with the data obtained with DTT, we now observe two alternative forms of the catalytic reaction, the first requiring a reorientation of the substrate disulfide bond, causing a shortening of the substrate polypeptide by 0.76±0.07 å, and the second elongating the substrate disulfide bond by 0.21±0.01 å. These results support the view that the Trx active site regulates the geometry of the participating sulfur atoms, with sub-ångström precision, in order to achieve efficient catalysis. Single molecule

  1. Engineering Microbial Chemical Factories to Produce Renewable ‘Biomonomers’

    Directory of Open Access Journals (Sweden)

    Jake eAdkins

    2012-08-01

    Full Text Available By applying metabolic engineering tools and strategies to engineer synthetic enzyme pathways, the number and diversity of commodity and specialty chemicals that can be derived directly from renewable feedstocks is rapidly and continually expanding. This of course includes a number of monomer building-block chemicals that can be used to produce replacements to many conventional plastic materials. This review aims to highlight numerous recent and important advancements in the microbial production of these so-called ‘biomonomers’. Relative to naturally-occurring renewable bioplastics, biomonomers offer several important advantages, including improved control over the final polymer structure and purity, the ability to synthesize non-natural copolymers, and allowing products to be excreted from cells which ultimately streamlines downstream recovery and purification. To highlight these features, a handful of biomonomers have been selected as illustrative examples of recent works, including polyamide monomers, styrenic vinyls, hydroxyacids, and diols. Where appropriate, examples of their industrial penetration to date and end-product uses are also highlighted. Novel biomonomers such as these are ultimately paving the way towards new classes of renewable bioplastics that possess a broader diversity of properties than ever before possible.

  2. Engineering microbial chemical factories to produce renewable “biomonomers”

    Science.gov (United States)

    Adkins, Jake; Pugh, Shawn; McKenna, Rebekah; Nielsen, David R.

    2012-01-01

    By applying metabolic engineering tools and strategies to engineer synthetic enzyme pathways, the number and diversity of commodity and specialty chemicals that can be derived directly from renewable feedstocks is rapidly and continually expanding. This of course includes a number of monomer building-block chemicals that can be used to produce replacements to many conventional plastic materials. This review aims to highlight numerous recent and important advancements in the microbial production of these so-called “biomonomers.” Relative to naturally-occurring renewable bioplastics, biomonomers offer several important advantages, including improved control over the final polymer structure and purity, the ability to synthesize non-natural copolymers, and allowing products to be excreted from cells which ultimately streamlines downstream recovery and purification. To highlight these features, a handful of biomonomers have been selected as illustrative examples of recent works, including polyamide monomers, styrenic vinyls, hydroxyacids, and diols. Where appropriate, examples of their industrial penetration to date and end-product uses are also highlighted. Novel biomonomers such as these are ultimately paving the way toward new classes of renewable bioplastics that possess a broader diversity of properties than ever before possible. PMID:22969753

  3. Engineering microbial chemical factories to produce renewable "biomonomers".

    Science.gov (United States)

    Adkins, Jake; Pugh, Shawn; McKenna, Rebekah; Nielsen, David R

    2012-01-01

    By applying metabolic engineering tools and strategies to engineer synthetic enzyme pathways, the number and diversity of commodity and specialty chemicals that can be derived directly from renewable feedstocks is rapidly and continually expanding. This of course includes a number of monomer building-block chemicals that can be used to produce replacements to many conventional plastic materials. This review aims to highlight numerous recent and important advancements in the microbial production of these so-called "biomonomers." Relative to naturally-occurring renewable bioplastics, biomonomers offer several important advantages, including improved control over the final polymer structure and purity, the ability to synthesize non-natural copolymers, and allowing products to be excreted from cells which ultimately streamlines downstream recovery and purification. To highlight these features, a handful of biomonomers have been selected as illustrative examples of recent works, including polyamide monomers, styrenic vinyls, hydroxyacids, and diols. Where appropriate, examples of their industrial penetration to date and end-product uses are also highlighted. Novel biomonomers such as these are ultimately paving the way toward new classes of renewable bioplastics that possess a broader diversity of properties than ever before possible.

  4. Biotechnology for producing fuels and chemicals from biomass. Volume II. Fermentation chemicals from biomass

    Energy Technology Data Exchange (ETDEWEB)

    Villet, R. (ed.)

    1981-02-01

    The technological and economic feasibility of producing some selected chemicals by fermentation is discussed: acetone, butanol, acetic acid, citric acid, 2,3-butanediol, and propionic acid. The demand for acetone and butanol has grown considerably. They have not been produced fermentatively for three decades, but instead by the oxo and aldol processes. Improved cost of fermentative production will hinge on improving yields and using cellulosic feedstocks. The market for acetic acid is likely to grow 5% to 7%/yr. A potential process for production is the fermentation of hydrolyzed cellulosic material to ethanol followed by chemical conversion to acetic acid. For about 50 years fermentation has been the chief process for citric acid production. The feedstock cost is 15% to 20% of the overall cost of production. The anticipated 5%/yr growth in demand for citric acid could be enhanced by using it to displace phosphates in detergent manufacture. A number of useful chemicals can be derived from 2,3-butanediol, which has not been produced commercially on a large scale. R and D are needed to establish a viable commercial process. The commercial fermentative production of propionic acid has not yet been developed. Recovery and purification of the product require considerable improvement. Other chemicals such as lactic acid, isopropanol, maleic anhydride, fumarate, and glycerol merit evaluation for commercial fermentative production in the near future.

  5. Investigation of Chemical Bond Properties and Mssbauer Spectroscopy in YBa2Cu3O7

    Institute of Scientific and Technical Information of China (English)

    高发明; 李东春; 张思远

    2003-01-01

    Chemical bond properties of YBa2Cu3O7 were studied by using the average band-gap model. The calculated results show that the covalency of Cu(1)-O bond is 0.406, and one of Cu(2)-O is 0.276. Mssbauer isomer shifts of 57Fe in Y-123 were calculated by the chemical surrounding factor hv defined by covalency and electronic polarizability. The charge-state and site of Fe were determined. The relation between the coupling constant of electron-phonon interaction and covalency is employed to explain that the Cu(2)-O plane is more important than the Cu(1)-O chain on the superconductivity in the Y-123 compounds.

  6. Multi-layered, chemically bonded lithium-ion and lithium/air batteries

    Science.gov (United States)

    Narula, Chaitanya Kumar; Nanda, Jagjit; Bischoff, Brian L; Bhave, Ramesh R

    2014-05-13

    Disclosed are multilayer, porous, thin-layered lithium-ion batteries that include an inorganic separator as a thin layer that is chemically bonded to surfaces of positive and negative electrode layers. Thus, in such disclosed lithium-ion batteries, the electrodes and separator are made to form non-discrete (i.e., integral) thin layers. Also disclosed are methods of fabricating integrally connected, thin, multilayer lithium batteries including lithium-ion and lithium/air batteries.

  7. Chemically-bonded brick production based on burned clay by means of semidry pressing

    Energy Technology Data Exchange (ETDEWEB)

    Voroshilov, Ivan, E-mail: Nixon.06@mail.ru; Endzhievskaya, Irina, E-mail: icaend@mail.ru; Vasilovskaya, Nina, E-mail: icaend@mail.ru [FSAEI HVE Siberian Federal University, 82 Svobodny Prospekt, Krasnoyarsk, 660130 (Russian Federation)

    2016-01-15

    We presented a study on the possibility of using the burnt rocks of the Krasnoyarsk Territory for production of chemically-bonded materials in the form of bricks which are so widely used in multistory housing and private house construction. The radiographic analysis of the composition of burnt rock was conducted and a modifier to adjust the composition uniformity was identified. The mixing moisture content was identified and optimal amount at 13-15% was determined. The method of semidry pressing has been chosen. The process of obtaining moldings has been theoretically proved; the advantages of chemically-bonded wall materials compared to ceramic brick were shown. The production of efficient artificial stone based on material burnt rocks, which is comparable with conventionally effective ceramic materials or effective with cell tile was proved, the density of the burned clay-based cell tile makes up to 1630-1785 kg \\ m{sup 3}, with compressive strength of 13.6-20.0 MPa depending on the compression ratio and cement consumption, frost resistance index is F50, and the thermal conductivity in the masonry is λ = 0,459-0,546 W \\ m {sup *} °C. The clear geometric dimensions of pressed products allow the use of the chemically-bonded brick based on burnt clay as a facing brick.

  8. Electronic structure and chemical bonding in LaIrSi-type intermetallics

    Energy Technology Data Exchange (ETDEWEB)

    Matar, Samir F. [Bordeaux Univ., Pessac (France). CNRS; Poettgen, Rainer [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Nakhl, Michel [Univ. Libanaise, Fanar (Lebanon). Ecole Doctorale Sciences et Technologies

    2017-05-01

    The cubic LaIrSi type has 23 representatives in aluminides, gallides, silicides, germanides, phosphides, and arsenides, all with a valence electron count of 16 or 17. The striking structural motif is a three-dimensional network of the transition metal (T) and p element (X) atoms with TX{sub 3/3} respectively XT{sub 3/3} coordination. Alkaline earth or rare earth atoms fill cavities within the polyanionic [TX]{sup δ-} networks. The present work presents a detailed theoretical study of chemical bonding in LaIrSi-type representatives, exemplarily for CaPtSi, BaIrP, BaAuGa, LaIrSi, CeRhSi, and CeIrSi. DFT-GGA-based electronic structure calculations show weakly metallic compounds with itinerant small magnitude DOSs at E{sub F} except for CeRhSi whose large Ce DOS at E{sub F} leads to a finite magnetization on Ce (0.73 μ{sub B}) and induced small moments of opposite sign on Rh and Si in a ferromagnetic ground state. The chemical bonding analyses show dominant bonding within the [TX]{sup δ-} polyanionic networks. Charge transfer magnitudes were found in accordance with the course of the electronegativites of the chemical constituents.

  9. Stabilization of low-level mixed waste in chemically bonded phosphate ceramics

    International Nuclear Information System (INIS)

    Wagh, A.S.; Singh, D.; Sarkar, A.V.

    1994-06-01

    Mixed waste streams, which contain both chemical and radioactive wastes, are one of the important categories of DOE waste streams needing stabilization for final disposal. Recent studies have shown that chemically bonded phosphate ceramics may have the potential for stabilizing these waste streams, particularly those containing volatiles and pyrophorics. Such waste streams cannot be stabilized by conventional thermal treatment methods such as vitrification. Phosphate ceramics may be fabricated at room temperature into durable, hard and dense materials. For this reason room-temperature-setting phosphate ceramic waste forms are being developed to stabilize these to ''problem waste streams.''

  10. Structure and Chemical Bond of Thermoelectric Ce-Co-Sb Skutterudites

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The correlations among composition,structure,chemical bond and thermoelectric property of skutterudites CoSb3 and CeCo5Fe3Sb12 have been studied by using density function and discrete variation (DFT-DVM) method.Three models for this study were proposed and calculated by which the "rattling" pattern was described.Model 1 is with Ce in the center,model 2 is with Ce away the center and near to Sb,and model 3 is also with Ce away the center but near to Fe.The calculated results show that in model 3,the ionic bond is the strongest,but the covalent bond is the weakest.Due to the different changes between ionic and covalent bond,there is less difference in the stability among the models 1,2 and 3.Therefore,these different models can exist at the same time,or can translate from one to another more easily.In other words,the "rattling" pattern has taken place.Unfilled model of CoSb3,without Ce and Fe,is called model 4.The covalent bond of Co-Sb or Fe-Sb in models 1,2 and 3 is weaker than that of Co-Sb in model 4,as some electrical cloud of Sb takes part in the covalent bond of Ce-Sb in the filled models.The result is consistent with the experimental result that the thermal conductivity of CeCo5Fe3Sb12 is lower than that of CoSb3,and the thermoelectric property of CeCo5Fe3Sb12 is superior to that of CoSb3.

  11. The active site of hen egg-white lysozyme: flexibility and chemical bonding

    Energy Technology Data Exchange (ETDEWEB)

    Held, Jeanette, E-mail: jeanette.netzel@uni-bayreuth.de; Smaalen, Sander van [University of Bayreuth, D-95440 Bayreuth (Germany)

    2014-04-01

    Chemical bonding at the active site of lysozyme is analyzed on the basis of a multipole model employing transferable multipole parameters from a database. Large B factors at low temperatures reflect frozen-in disorder, but therefore prevent a meaningful free refinement of multipole parameters. Chemical bonding at the active site of hen egg-white lysozyme (HEWL) is analyzed on the basis of Bader’s quantum theory of atoms in molecules [QTAIM; Bader (1994 ▶), Atoms in Molecules: A Quantum Theory. Oxford University Press] applied to electron-density maps derived from a multipole model. The observation is made that the atomic displacement parameters (ADPs) of HEWL at a temperature of 100 K are larger than ADPs in crystals of small biological molecules at 298 K. This feature shows that the ADPs in the cold crystals of HEWL reflect frozen-in disorder rather than thermal vibrations of the atoms. Directly generalizing the results of multipole studies on small-molecule crystals, the important consequence for electron-density analysis of protein crystals is that multipole parameters cannot be independently varied in a meaningful way in structure refinements. Instead, a multipole model for HEWL has been developed by refinement of atomic coordinates and ADPs against the X-ray diffraction data of Wang and coworkers [Wang et al. (2007), Acta Cryst. D63, 1254–1268], while multipole parameters were fixed to the values for transferable multipole parameters from the ELMAM2 database [Domagala et al. (2012), Acta Cryst. A68, 337–351] . Static and dynamic electron densities based on this multipole model are presented. Analysis of their topological properties according to the QTAIM shows that the covalent bonds possess similar properties to the covalent bonds of small molecules. Hydrogen bonds of intermediate strength are identified for the Glu35 and Asp52 residues, which are considered to be essential parts of the active site of HEWL. Furthermore, a series of weak C

  12. The active site of hen egg-white lysozyme: flexibility and chemical bonding

    International Nuclear Information System (INIS)

    Held, Jeanette; Smaalen, Sander van

    2014-01-01

    Chemical bonding at the active site of lysozyme is analyzed on the basis of a multipole model employing transferable multipole parameters from a database. Large B factors at low temperatures reflect frozen-in disorder, but therefore prevent a meaningful free refinement of multipole parameters. Chemical bonding at the active site of hen egg-white lysozyme (HEWL) is analyzed on the basis of Bader’s quantum theory of atoms in molecules [QTAIM; Bader (1994 ▶), Atoms in Molecules: A Quantum Theory. Oxford University Press] applied to electron-density maps derived from a multipole model. The observation is made that the atomic displacement parameters (ADPs) of HEWL at a temperature of 100 K are larger than ADPs in crystals of small biological molecules at 298 K. This feature shows that the ADPs in the cold crystals of HEWL reflect frozen-in disorder rather than thermal vibrations of the atoms. Directly generalizing the results of multipole studies on small-molecule crystals, the important consequence for electron-density analysis of protein crystals is that multipole parameters cannot be independently varied in a meaningful way in structure refinements. Instead, a multipole model for HEWL has been developed by refinement of atomic coordinates and ADPs against the X-ray diffraction data of Wang and coworkers [Wang et al. (2007), Acta Cryst. D63, 1254–1268], while multipole parameters were fixed to the values for transferable multipole parameters from the ELMAM2 database [Domagala et al. (2012), Acta Cryst. A68, 337–351] . Static and dynamic electron densities based on this multipole model are presented. Analysis of their topological properties according to the QTAIM shows that the covalent bonds possess similar properties to the covalent bonds of small molecules. Hydrogen bonds of intermediate strength are identified for the Glu35 and Asp52 residues, which are considered to be essential parts of the active site of HEWL. Furthermore, a series of weak C

  13. Characteristics of chemical bond and vacancy formation in chalcopyrite-type CuInSe2 and related compounds

    International Nuclear Information System (INIS)

    Maeda, Tsuyoshi; Wada, Takahiro

    2009-01-01

    We studied characteristics of chemical bond and vacancy formation in chalcopyrite-type CuInSe 2 (CIS) by first principles calculations. The chalcopyrite-type CIS has two kinds of chemical bonds, Cu-Se and In-Se. The Cu-Se bond is a weak covalent bonding because electrons occupy both bonding and antibonding orbitals of Cu 3d and Se 4p and occupy only the bonding orbital (a 1 ) of Cu 4s and Se 4p and do not occupy the antibonding orbital (a 1 * ) of Cu 4s and Se 4p. On the other hand, the In-Se bond has a partially covalent and partially ionic character because the In 5s orbital covalently interacts with Se 4p; the In 5p orbital is higher than Se 4p and so the electron in the In 5p orbital moves to the Se 4p orbital. The average bond order of the Cu-Se and In-Se bonds can be calculated to be 1/4 and 1, respectively. The bond order of Cu-Se is smaller than that of In-Se. The characteristics of these two chemical bonds are related to the formation of Cu and In vacancies in CIS. The formation energy of the Cu vacancy is smaller than that of the In vacancy under both Cu-poor and In-poor conditions. The displacement (Δl) of the surrounding Se atoms after the formation of the Cu vacancy is smaller than the Δl after the formation of the In vacancy. The interesting and unique characteristics of CIS are discussed on the basis of the characteristics of the chemical bond. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  14. Electronic Structure and Chemical Bond of Ti3SiC2 and Adding Al Element

    Institute of Scientific and Technical Information of China (English)

    MIN Xinmin; LU Ning; MEI Bingchu

    2006-01-01

    The relation among electronic structure, chemical bond and property of Ti3SiC2 and Al-doped was studied by density function and discrete variation (DFT-DVM) method. When Al element is added into Ti3SiC2, there is a less difference of ionic bond, which does not play a leading role to influent the properties. After adding Al, the covalent bond of Al and the near Ti becomes somewhat weaker, but the covalent bond of Al and the Si in the same layer is obviously stronger than that of Si and Si before adding. Therefore, in preparation of Ti3SiC2, adding a proper quantity of Al can promote the formation of Ti3SiC2. The density of state shows that there is a mixed conductor character in both of Ti3SiC2 and adding Al element. Ti3SiC2 is with more tendencies to form a semiconductor. The total density of state near Fermi lever after adding Al is larger than that before adding, so the electric conductivity may increase after adding Al.

  15. Change of chemical bond and wettability of polylacticacid implanted with high-flux carbon ion

    International Nuclear Information System (INIS)

    Zhang Jizhong; Kang Jiachen; Zhang Xiaoji; Zhou Hongyu

    2008-01-01

    Polylacticacid (PLA) was submitted to high-flux carbon ion implantation with energy of 40 keV. It was investigated to the effect of ion fluence (1 x 10 12 -1 x 10 15 ions/cm 2 ) on the properties of the polymer. X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), wettability, and roughness were employed to study change of structure and properties of the as-implanted PLA samples. Six carbon bonds, that is, C, C-H, C-O-C, C-O, O-C-O, and >C=O, were observed on surfaces of the as-implanted PLA samples. The intensities of various chemical bonds changed with increasing ion fluence. AFM images displayed that there was irradiation damage and that it was related closely with ion fluence. At fluence as high as 1 x 10 15 ions/cm 2 surface-restructuring phenomenum took place on the surface of the PLA. Wettability was also affected by the variation on the fluence. With increasing ion fluence, the water contact angle of the as-implanted PLA samples changed gradually reaching a maximum of 76.5 deg. with 1 x 10 13 ions/cm 2 . The experimental results revealed that carbon ion fluence strongly affected surface chemical bond, morphology, wettability, and roughness of the PLA samples

  16. YNi and its hydrides: Phase stabilities, electronic structures and chemical bonding properties from first principles

    International Nuclear Information System (INIS)

    Matar, S.F.; Nakhl, M.; Al Alam, A.F.; Ouaini, N.; Chevalier, B.

    2010-01-01

    Graphical abstract: Base centered orthorhombic YNiH X structure. For x = 3, only H1 and H2 are present. Highest hydrogen content YNiH 4 is obtained when H3 are added. - Abstract: Within density functional theory, establishing the equations of states of YNi in two different controversial structures in the literature, leads to determine the orthorhombic FeB-type as the ground state one with small energy difference. For YNiH 3 and YNiH 4 hydrides crystallizing in the orthorhombic CrB-type structure the geometry optimization and the ab initio determination of the H atomic positions show that the stability of hydrogen decreases from the tri- to the tetra- hydride. New states brought by hydrogen within the valence band lead to its broadening and to enhanced localization of metal density of states. The chemical bonding analysis shows a preferential Ni-H bonding versus Y-H.

  17. YNi and its hydrides: Phase stabilities, electronic structures and chemical bonding properties from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Matar, S.F., E-mail: matar@icmcb-bordeaux.cnrs.fr [CNRS, Universite de Bordeaux, ICMCB, 87 avenue du Docteur Albert Schweitzer, F-33608 Pessac (France); Nakhl, M. [Universite Libanaise, Laboratoire de Chimie-Physique des Materiaux LCPM, Fanar (Lebanon); Al Alam, A.F.; Ouaini, N. [Universite Saint-Esprit de Kaslik, Faculte des Sciences et de Genie Informatique, Jounieh (Lebanon); Chevalier, B. [CNRS, Universite de Bordeaux, ICMCB, 87 avenue du Docteur Albert Schweitzer, F-33608 Pessac (France)

    2010-11-25

    Graphical abstract: Base centered orthorhombic YNiH{sub X} structure. For x = 3, only H1 and H2 are present. Highest hydrogen content YNiH{sub 4} is obtained when H3 are added. - Abstract: Within density functional theory, establishing the equations of states of YNi in two different controversial structures in the literature, leads to determine the orthorhombic FeB-type as the ground state one with small energy difference. For YNiH{sub 3} and YNiH{sub 4} hydrides crystallizing in the orthorhombic CrB-type structure the geometry optimization and the ab initio determination of the H atomic positions show that the stability of hydrogen decreases from the tri- to the tetra- hydride. New states brought by hydrogen within the valence band lead to its broadening and to enhanced localization of metal density of states. The chemical bonding analysis shows a preferential Ni-H bonding versus Y-H.

  18. Core level photoemission spectroscopy and chemical bonding in Sr2Ta2O7

    DEFF Research Database (Denmark)

    Atuchin, V. V.; Grivel, Jean-Claude; Zhang, Z. M.

    2009-01-01

    Electronic parameters of constituent element core levels of strontium pyrotantalate (Sr2Ta2O7) were measured with X-ray photoelectron spectroscopy (XPS). The Sr2Ta2O7 powder sample was synthesized using standard solid state method. The valence electron transfer on the formation of the Sr-O and Ta......-O bonds was characterized by the binding energy differences between the O 1s and cation core levels, Delta(O-Sr) = BE(O 1s) - BE(Sr 3d(5/2)) and Delta(O-Ta) = BE(O 1s) - BE(Ta 4f(7/2)). The chemical bonding effects were considered on the basis of our XPS results for Sr2Ta2O7 and earlier published...

  19. Biasing hydrogen bond donating host systems towards chemical warfare agent recognition.

    Science.gov (United States)

    Hiscock, Jennifer R; Wells, Neil J; Ede, Jayne A; Gale, Philip A; Sambrook, Mark R

    2016-10-12

    A series of neutral ditopic and negatively charged, monotopic host molecules have been evaluated for their ability to bind chloride and dihydrogen phosphate anions, and neutral organophosphorus species dimethyl methylphosphonate (DMMP), pinacolyl methylphosphonate (PMP) and the chemical warfare agent (CWA) pinacolyl methylphosphonofluoridate (GD, soman) in organic solvent via hydrogen bonding. Urea, thiourea and boronic acid groups are shown to bind anions and neutral guests through the formation of hydrogen bonds, with the urea and thiourea groups typically exhibiting higher affinity interactions. The introduction of a negative charge on the host structure is shown to decrease anion affinity, whilst still allowing for high stability host-GD complex formation. Importantly, the affinity of the host for the neutral CWA GD is greater than for anionic guests, thus demonstrating the potential for selectivity reversal based on charge repulsion.

  20. Chemical Bonding in Solids. On the Generalization of the Concept of Bond Order and Valence for Infinite Periodical Structures

    Czech Academy of Sciences Publication Activity Database

    Ponec, Robert

    2005-01-01

    Roč. 114, 1-3 (2005), s. 208-212 ISSN 1432-881X R&D Projects: GA AV ČR(CZ) IAA4072403 Institutional research plan: CEZ:AV0Z4072921 Keywords : bonding in solids * bond order * valence Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.179, year: 2005

  1. Atom-specific look at the surface chemical bond using x-ray emission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Nilsson, A.; Wassdahl, N.; Weinelt, M. [Uppsala Univ. (Sweden)] [and others

    1997-04-01

    CO and N{sub 2} adsorbed on the late transition metals have become prototype systems regarding the general understanding of molecular adsorption. It is in general assumed that the bonding of molecules to transition metals can be explained in terms of the interaction of the frontier HOMO and LUMO molecular orbitals with the d-orbitals. In such a picture the other molecular orbitals should remain essentially the same as in the free molecule. For the adsorption of the isoelectronic molecules CO and N{sub 2} this has led to the so called Blyholder model i.e., a synergetic {sigma} (HOMO) donor and {pi} (LUMO) backdonation bond. The authors results at the ALS show that such a picture is oversimplified. The direct observation and identification of the states related to the surface chemical bond is an experimental challenge. For noble and transition metal surfaces, the adsorption induced states overlap with the metal d valence band. Their signature is therefore often obscured by bulk substrate states. This complication has made it difficult for techniques such as photoemission and inverse photoemission to provide reliable information on the energy of chemisorption induced states and has left questions unanswered regarding the validity of the frontier orbitals concept. Here the authors show how x-ray emission spectroscopy (XES), in spite of its inherent bulk sensitivity, can be used to investigate adsorbed molecules. Due to the localization of the core-excited intermediate state, XE spectroscopy allows an atomic specific separation of the valence electronic states. Thus the molecular contributions to the surface measurements make it possible to determine the symmetry of the molecular states, i.e., the separation of {pi} and {sigma} type states. In all the authors can obtain an atomic view of the electronic states involved in the formation of the chemical bond to the surface.

  2. Heteromolecular metal–organic interfaces: Electronic and structural fingerprints of chemical bonding

    International Nuclear Information System (INIS)

    Stadtmüller, Benjamin; Schröder, Sonja; Kumpf, Christian

    2015-01-01

    Highlights: • We present a study of molecular donor–acceptor blends adsorbed on Ag(1 1 1). • Geometric and electronic structure of blends and pristine phases are compared. • The surface bonding of the acceptor is strengthened, that of the donor weakened. • But counter intuitively, the acceptor (donor) bond length becomes larger (smaller). • This contradiction is resolved by a model based on charge transfer via the surface. - Abstract: Beside the fact that they attract highest interest in the field of organic electronics, heteromolecular structures adsorbed on metal surfaces, in particular donor–acceptor blends, became a popular field in fundamental science, possibly since some surprising and unexpected behaviors were found for such systems. One is the apparent breaking of a rather fundamental rule in chemistry, namely that stronger chemical bonds go along with shorter bond lengths, as it is, e.g., well-known for the sequence from single to triple bonds. In this review we summarize the results of heteromolecular monolayer structures adsorbed on Ag(1 1 1), which – regarding this rule – behave in a counterintuitive way. The charge acceptor moves away from the substrate while its electronic structure indicates a stronger chemical interaction, indicated by a shift of the formerly lowest unoccupied molecular orbital toward higher binding energies. The donor behaves in the opposite way, it gives away charge, hence, electronically the bonding to the surface becomes weaker, but at the same time it also approaches the surface. It looks as if the concordant link between electronic and geometric structure was broken. But both effects can be explained by a substrate-mediated charge transfer from the donor to the acceptor. The charge reorganization going along with this transfer is responsible for both, the lifting-up of the acceptor molecule and the filling of its LUMO, and also for the reversed effects at the donor molecules. In the end, both molecules

  3. Bridging the Gap between Chemical Flooding and Independent Oil Producers

    Energy Technology Data Exchange (ETDEWEB)

    Stan McCool; Tony Walton; Paul Whillhite; Mark Ballard; Miguel Rondon; Kaixu Song; Zhijun Liu; Shahab Ahmed; Peter Senior

    2012-03-31

    Ten Kanas oil reservoirs/leases were studied through geological and engineering analysis to assess the potential performance of chemical flooding to recover oil. Reservoirs/leases that have been efficiently waterflooded have the highest performance potential for chemical flooding. Laboratory work to identify efficient chemical systems and to test the oil recovery performance of the systems was the major effort of the project. Efficient chemical systems were identified for crude oils from nine of the reservoirs/leases. Oil recovery performance of the identified chemical systems in Berea sandstone rocks showed 90+ % recoveries of waterflood residual oil for seven crude oils. Oil recoveries increased with the amount of chemical injected. Recoveries were less in Indiana limestone cores. One formulation recovered 80% of the tertiary oil in the limestone rock. Geological studies for nine of the oil reservoirs are presented. Pleasant Prairie, Trembley, Vinland and Stewart Oilfields in Kansas were the most favorable of the studied reservoirs for a pilot chemical flood from geological considerations. Computer simulations of the performance of a laboratory coreflood were used to predict a field application of chemical flooding for the Trembley Oilfield. Estimates of field applications indicated chemical flooding is an economically viable technology for oil recovery.

  4. Isomer shifts and chemical bonding in crystalline Sn(II) and Sn(IV) compounds

    International Nuclear Information System (INIS)

    Terra, J.; Guenzburger, D.

    1991-01-01

    First-principles self-consistent Local Density calculations of the electronic structure of clusters representing Sn(II) (SnO, SnF 2 , SnS, SnSe) and Sn(IV) (SnO 2 , SnF 4 ) crystalline compounds were performed. Values of the electron density at the Sn nucleus were obtained and related to measured values of the Moessbauer Isomer Shifts reported in the literature. The nuclear parameter of 119 Sn derived was ΔR/R=(1.58±0.14)x10 -4 . The chemical bonding in the solids was analysed and related to the electron densities obtained. (author)

  5. Extended model of bond charges and its application in calculation of optical properties of crystals with different types of chemical bonds

    International Nuclear Information System (INIS)

    Tsirelson, V.G.; Korolkova, O.V.; Rez, I.S.; Ozerov, R.P.

    1984-01-01

    A method for calculating the optical characteristics of crystals with different types of chemical bonds within the framework of the dielectric theory of chemical bond put forward by Philips and Van Vechten is suggested. The calculating scheme which does not contain adjustable parameters is based on the bond charge model designed by Levine, which is generalized for the case of multiple bonds and modified involving the density functional method data on the spatial distribution of electrons in atoms. The structural elements of the method are: the screened Coulomb potentials and radii of the atomic core, bond lengths and charges, and the distances from the nuclei to the centers of gravity of the latter. The calculated characteristics of the crystals (dielectric permittivity, quadratic and cubic non-linear susceptibilities, electrooptical constants) are in good accordance with experimental findings. An attempt is made to predict the non-linear optical characteristics according to precision X-ray diffraction data on the electron structure of its only representative, lithium formate deuterate LiHCO 2 xD 2 O, whereby a fairly good fit with the experimental data is achieved. (author)

  6. Interface behaviour of Al2O3/Ti joints produced by liquid state bonding

    International Nuclear Information System (INIS)

    Lemus R, J.; Guevara L, A. O.; Zarate M, J.

    2014-08-01

    The main objective of this work was to determine various aspects during brazing of Al 2 O 3 samples to commercially titanium alloy grade 4 with biocompatibility properties, using a Au-foil as joining element. Al 2 O 3 ceramic was previously produced by sintering of powder cylindrical shape at 1550 grades C for 120 minutes. Previously to joining experiments, the surface of Al 2 O 3 samples were coating, by chemical vapor depositions (CVD) process, with a Mo layer of 2 and 4 μm thick and then stacked together with the Ti samples. Joining experiments were carried out on Al 2 O 3 -Mo/Au/Ti combinations at temperature of 1100 grades C using different holding times under vacuum atmosphere. The experimental results show a successful joining Mo-Al 2 O 3 to Ti. Analysis by scanning electron microscopy (Sem) revealed that joining of Al 2 O 3 to metal occurred by the formation of a homogeneous diffusion zone with no interfacial cracking or porosity at the interface. Results by electron probe micro analysis (EPMA) of Al 2 O 3 -Mo/Au/Ti combinations revealed that Mo traveled inside the joining elements and remained as solid solutions, however during cooling process Mo had a tendency to stay as a precipitate phase and atomic distributions of elements show a concentration line of Mo inside the joining element Au. On the other hand, well interaction of Ti with Au form different phases; like Ti 3 Au and Ti Au. (author)

  7. Trigermanides AEGe{sub 3} (AE = Ca, Sr, Ba). Chemical bonding and superconductivity

    Energy Technology Data Exchange (ETDEWEB)

    Castillo, Rodrigo; Schnelle, Walter; Baranov, Alexey I.; Burkhardt, Ulrich; Bobnar, Matej; Cardoso-Gil, Raul; Schwarz, Ulrich; Grin, Yuri [Max-Planck-Institut fuer Chemische Physik Fester Stoffe, Dresden (Germany)

    2016-08-01

    The crystal structures of the trigermanides AEGe{sub 3}(tI32) (AE = Ca, Sr, Ba; space group I4/mmm, for SrGe{sub 3}: a = 7.7873(1), c = 12.0622(3) Aa) comprise Ge{sub 2} dumbbells forming layered Ge substructures which enclose embedded AE atoms. The chemical bonding analysis by application of the electron localizability approach reveals a substantial charge transfer from the AE atoms to the germanium substructure. The bonding within the dumbbells is of the covalent two-center type. A detailed analysis of SrGe{sub 3} reveals that the interaction on the bond-opposite side of the Ge{sub 2} groups is not lone pair-like - as it would be expected from the Zintl-like interpretation of the crystal structure with anionic Ge layers separated by alkaline-earth cations - but multi-center strongly polar between the Ge{sub 2} dumbbells and the adjacent metal atoms. Similar atomic interactions are present in CaGe{sub 3} and BaGe{sub 3}. The variation of the alkaline-earth metal has a merely insignificant influence on the superconducting transition temperatures in the s,p-electron compounds AEGe{sub 3}.

  8. Stabilization of contaminated soil and wastewater with chemically bonded phosphate ceramics

    International Nuclear Information System (INIS)

    Wagh, A.S.; Jeong, S.Y.; Singh, D.

    1997-01-01

    At Argonne National Laboratory, we have developed chemically Bonded phosphate ceramic (CBPC) technology to stabilize the U.S. Department of Energy's problem mixed waste streams, for which no other stabilization technology is suitable. In this technology, solid waste is mixed with MgO and reacted with aqueous solutions of phosphoric acid or acid phosphates at room temperature to form a slurry that sets in ∼2 h into a hard and dense ceramic waste form. Initial studies involved stabilizing the surrogate waste streams and then testing the waste forms for leaching of contaminants. After achieving satisfactory performance of the waste forms, we next incorporated actual waste streams at bench scale and produced waste forms that were then tested with the Toxicity Characteristic Leaching Procedure (TCLP). This presentation deals with stabilization of soil contaminated with Cd, Cr, Pb, Ag, Ba, and Hg, and of low-level radioactive wastewater. To enhance the contaminant levels in the soil, we further spiked the soil with additional amounts of Cd, Cr, Pb, and Hg. Both the soil and the wastewater were incorporated in the same waste form by stabilizing them with the CBPC process. The waste forms had a total waste loading of ∼77 wt.% and were dense with an open porosity of 2.7 vol.% and a density of 2.17 g/cm 3 . Compression strength was 4910 psi. The TCLP results showed excellent immobilization of all the RCRA metals, and radioactive contaminant levels were below the detection limit of 0.2 pCi/mL. Long-term leaching studies using the ANS 16.1 procedure showed that the retention of contaminants is excellent and comparable to or better than most of other stabilization processes. These results demonstrate that the CBPC process is a very superior process for treatment of low level mixed wastes; we therefore conclude that the CBPC process is well suited to the treatment of low-level mixed waste streams with high waste loading

  9. Organoruthenium (II) complexes produced by insertion reactions of substituted olefins into a hydrido-ruthenium bond

    Energy Technology Data Exchange (ETDEWEB)

    Hiraki, Katsuma; Sasada, Yoko; Kitamura, Tsuneyuki [Nagasaki Univ. (Japan)

    1980-04-01

    Dimethyl fumarate, 2-vinylpyridine, and acrylonitrile insert into a H-Ru bond of (RuClH(CO)(PPh/sub 3/)/sub 3/) (1) to yield new substituted alkylruthenium(II) complexes. Methyl sorbate also reacted with 1 to give a new substituted eta/sup 3/-allylruthenium(II) complex.

  10. Chemical bonding in Tl cuprates studied by x-ray photoemission

    International Nuclear Information System (INIS)

    Vasquez, R.P.; Siegal, M.P.; Overmyer, D.L.; Ren, Z.F.; Lao, J.Y.; Wang, J.H.

    1999-01-01

    Epitaxial thin films of the Tl cuprate superconductors Tl 2 Ba 2 CaCu 2 O 8 , Tl 2 Ba 2 Ca 2 Cu 3 O 10 , and Tl 0.78 Bi 0.22 Ba 0.4 Sr 1.6 Ca 2 Cu 3 O 9-δ are studied with x-ray photoemission spectroscopy. These data, together with previous measurements in this lab of Tl 2 Ba 2 CuO 6+δ and TlBa 2 CaCu 2 O 7-δ , comprise a comprehensive data set for a comparative study of Tl cuprates with a range of chemical and electronic properties. In the Cu 2p spectra, a larger energy separation between the satellite and main peaks (E s -E m ) and a lower intensity ratio (I s /I m ) are found to correlate with higher values of T c . Analysis of these spectra within a simple configuration interaction model suggests that higher values of T c are related to low values of the O 2p→Cu 3d charge transfer energy. In the O 1s region, a smaller bond length between Ba and Cu-O planar oxygen is found to correlate with a lower binding energy for the signal associated with Cu-O bonding, most likely resulting from the increased polarization screening by Ba 2+ ions. For samples near optimum doping, maximum T c is observed to occur when the Tl 4f 7/2 binding energy is near 117.9 eV, which is near the middle of the range of values observed for Tl cuprates. Higher Tl 4f 7/2 binding energies, corresponding to formal oxidation states nearer Tl 1+ , are also found to correlate with longer bond lengths between Ba and Tl-O planar oxygen, and with higher binding energies of the O 1s signal associated with Tl-O bonding. copyright 1999 The American Physical Society

  11. Atomic resolution chemical bond analysis of oxygen in La2CuO4

    Science.gov (United States)

    Haruta, M.; Nagai, T.; Lugg, N. R.; Neish, M. J.; Nagao, M.; Kurashima, K.; Allen, L. J.; Mizoguchi, T.; Kimoto, K.

    2013-08-01

    The distorted CuO6 octahedron in La2CuO4 was studied using aberration-corrected scanning transmission electron microscopy at atomic resolution. The near-edge structure in the oxygen K-edge electron energy-loss spectrum was recorded as a function of the position of the electron probe. After background subtraction, the measured spectrum image was processed using a recently developed inversion process to remove the mixing of signals on the atomic columns due to elastic and thermal scattering. The spectra were then compared with first-principles band structure calculations based on the local-density approximation plus on-site Coulomb repulsion (LDA + U) approach. In this article, we describe in detail not only anisotropic chemical bonding of the oxygen 2p state with the Cu 3d state but also with the Cu 4p and La 5d/4f states. Furthermore, it was found that buckling of the CuO2 plane was also detectable at the atomic resolution oxygen K-edge. Lastly, it was found that the effects of core-hole in the O K-edge were strongly dependent on the nature of the local chemical bonding, in particular, whether it is ionic or covalent.

  12. Effect of ultraviolet light irradiation and sandblasting treatment on bond strengths between polyamide and chemical-cured resin.

    Science.gov (United States)

    Asakawa, Yuya; Takahashi, Hidekazu; Iwasaki, Naohiko; Kobayashi, Masahiro

    2014-01-01

    The aim of this study was to evaluate the effects of ultraviolet light (UV) irradiation and sandblasting treatment on the shear bond strength between polyamide and chemical-cured resin. Three types of commercial polyamides were treated using UV irradiation, sandblasting treatment, and a combining sandblasting and UV irradiation. The shear bond strength was measured and analyzed using the Kruskal-Wallis test (α=0.05). Comparing shear bond strengths without surface treatment, from 4.1 to 5.7 MPa, the UV irradiation significantly increased the shear bond strengths except for Valplast, whose shear bond strengths ranged from 5.2 to 9.3 MPa. The sandblasting treatment also significantly increased the shear bond strengths (8.0 to 11.4 MPa). The combining sandblasting and UV irradiation significantly increased the shear bond strengths (15.2 to 18.3 MPa) comparing without surface treatment. This combined treatment was considered the most effective at improving the shear bond strength between polyamide and chemical-cured resin.

  13. Application of chemical structure and bonding of actinide oxide materials for forensic science

    International Nuclear Information System (INIS)

    Wilkerson, Marianne Perry

    2010-01-01

    We are interested in applying our understanding of actinide chemical structure and bonding to broaden the suite of analytical tools available for nuclear forensic analyses. Uranium- and plutonium-oxide systems form under a variety of conditions, and these chemical species exhibit some of the most complex behavior of metal oxide systems known. No less intriguing is the ability of AnO 2 (An: U, Pu) to form non-stoichiometric species described as AnO 2+x . Environmental studies have shown the value of utilizing the chemical signatures of these actinide oxide materials to understand transport following release into the environment. Chemical speciation of actinide-oxide samples may also provide clues as to the age, source, or process history of the material. The scientific challenge is to identify, measure and understand those aspects of speciation of actinide analytes that carry information about material origin and history most relevant to forensics. Here, we will describe our efforts in material synthesis and analytical methods development that we will use to provide the fundamental science to characterize actinide oxide molecular structures for forensic science. Structural properties and initial results to measure structural variability of uranium oxide samples using synchrotron-based X-ray Absorption Fine Structure will be discussed.

  14. Application of chemical structure and bonding of actinide oxide materials for forensic science

    Energy Technology Data Exchange (ETDEWEB)

    Wilkerson, Marianne Perry [Los Alamos National Laboratory

    2010-01-01

    We are interested in applying our understanding of actinide chemical structure and bonding to broaden the suite of analytical tools available for nuclear forensic analyses. Uranium- and plutonium-oxide systems form under a variety of conditions, and these chemical species exhibit some of the most complex behavior of metal oxide systems known. No less intriguing is the ability of AnO{sub 2} (An: U, Pu) to form non-stoichiometric species described as AnO{sub 2+x}. Environmental studies have shown the value of utilizing the chemical signatures of these actinide oxide materials to understand transport following release into the environment. Chemical speciation of actinide-oxide samples may also provide clues as to the age, source, or process history of the material. The scientific challenge is to identify, measure and understand those aspects of speciation of actinide analytes that carry information about material origin and history most relevant to forensics. Here, we will describe our efforts in material synthesis and analytical methods development that we will use to provide the fundamental science to characterize actinide oxide molecular structures for forensic science. Structural properties and initial results to measure structural variability of uranium oxide samples using synchrotron-based X-ray Absorption Fine Structure will be discussed.

  15. Chemical composition of chicken meat produced in extensive indoor ...

    African Journals Online (AJOL)

    Cooled carcasses were dissected into primal cuts. Breast and leg muscle (thigh and drumstick) samples were used for chemical analyses. The obtained results suggested that free range rearing system was more favourable than extensive indoor system, as it resulted in a significantly higher protein content and a lower fat ...

  16. Alternative, Renewable and Novel Feedstocks for Producing Chemicals

    Energy Technology Data Exchange (ETDEWEB)

    none,

    2007-07-01

    Vision2020 and ITP directed the Alternative, Renewable and Novel Feedstocks project to identify industrial options and to determine the work required to make alternative, renewable and novel feedstock options attractive to the U.S. chemicals industry. This report presents the Alternative, Renewable and Novel Feedstocks project findings which were based on a technology review and industry workshop.

  17. Chemical Changes in Carbohydrates Produced by Thermal Processing.

    Science.gov (United States)

    Hoseney, R. Carl

    1984-01-01

    Discusses chemical changes that occur in the carbohydrates found in food products when these products are subjected to thermal processing. Topics considered include browning reactions, starch found in food systems, hydrolysis of carbohydrates, extrusion cooking, processing of cookies and candies, and alterations in gums. (JN)

  18. Evolutionary analyses of non-genealogical bonds produced by introgressive descent.

    Science.gov (United States)

    Bapteste, Eric; Lopez, Philippe; Bouchard, Frédéric; Baquero, Fernando; McInerney, James O; Burian, Richard M

    2012-11-06

    All evolutionary biologists are familiar with evolutionary units that evolve by vertical descent in a tree-like fashion in single lineages. However, many other kinds of processes contribute to evolutionary diversity. In vertical descent, the genetic material of a particular evolutionary unit is propagated by replication inside its own lineage. In what we call introgressive descent, the genetic material of a particular evolutionary unit propagates into different host structures and is replicated within these host structures. Thus, introgressive descent generates a variety of evolutionary units and leaves recognizable patterns in resemblance networks. We characterize six kinds of evolutionary units, of which five involve mosaic lineages generated by introgressive descent. To facilitate detection of these units in resemblance networks, we introduce terminology based on two notions, P3s (subgraphs of three nodes: A, B, and C) and mosaic P3s, and suggest an apparatus for systematic detection of introgressive descent. Mosaic P3s correspond to a distinct type of evolutionary bond that is orthogonal to the bonds of kinship and genealogy usually examined by evolutionary biologists. We argue that recognition of these evolutionary bonds stimulates radical rethinking of key questions in evolutionary biology (e.g., the relations among evolutionary players in very early phases of evolutionary history, the origin and emergence of novelties, and the production of new lineages). This line of research will expand the study of biological complexity beyond the usual genealogical bonds, revealing additional sources of biodiversity. It provides an important step to a more realistic pluralist treatment of evolutionary complexity.

  19. Evaluation of the Physico-Chemical Properties of Produced Water ...

    African Journals Online (AJOL)

    ADOWIE PERE

    Samples were obtained at different periods within two months. Produced water ... sometimes, naturally occurring radioactive materials .... particular sample of soil, water, or air (Khatib and ... several other elements in solution particularly Barium.

  20. Mechanical properties of chemically bonded sand core materials dipped in sol-gel coating impregnated with filter

    DEFF Research Database (Denmark)

    Nwaogu, Ugochukwu Chibuzoh; Tiedje, Niels Skat

    2012-01-01

    A novel sol-gel coating impregnated with filter dust was applied on chemically bonded sand core materials by dipping. After curing, the strengths of the core materials were measured under uniaxial loading using a new strength testing machine (STM). The STM presents the loading history as a force-...... of the chemically bonded sand core materials, a combination of flexural and compression tests is suggested for improving the casting quality. © 2012 W. S. Maney & Son Ltd.......A novel sol-gel coating impregnated with filter dust was applied on chemically bonded sand core materials by dipping. After curing, the strengths of the core materials were measured under uniaxial loading using a new strength testing machine (STM). The STM presents the loading history as a force...... the strengths were increased under compression. The mode of fracture of the chemically bonded sand core materials was observed to be intergranular through the binder. The stiffness of the chemically bonded sand core materials was determined. For better understanding of the mechanical properties...

  1. Sensory and chemical characteristics of sausages produced of cyprinid meat

    OpenAIRE

    Okanović, Đorđe G.; Ćirković, Miroslav A.; Novakov, Nikolina J.; Ljubojević, Dragana B.; Karan, Dragica D.; Matekalo-Sverak, Vesna F.; Mašić, Zoran S.

    2013-01-01

    Fish meat and fish products are valuable source of nutrients of great importance for diverse and healthy nutrition. The optimal ratio of protein, fat, carbohydrates, minerals and vitamins contribute to high nutritive value offish meat. Recommendations that fish should be regularly used in the diet are based on the fact that fish meat is the most important nutritional source of n-3 highly unsaturated fatty acids (n-3 HUFA). The aim of this study was to investigate sensory and chemical properti...

  2. Investigation of thermal expansion and compressibility of rare-earth orthovanadates using a dielectric chemical bond method.

    Science.gov (United States)

    Zhang, Siyuan; Zhou, Shihong; Li, Huaiyong; Li, Ling

    2008-09-01

    The chemical bond properties, lattice energies, linear expansion coefficients, and mechanical properties of ReVO 4 (Re = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Sc, Y) are investigated systematically by the dielectric chemical bond theory. The calculated results show that the covalencies of Re-O bonds are increasing slightly from La to Lu and that the covalencies of V-O bonds in crystals are decreasing slightly from La to Lu. The linear expansion coefficients decrease progressively from LaVO 4 to LuVO 4; on the contrary, the bulk moduli increase progressively. Our calculated results are in good agreement with some experimental values for linear expansion coefficients and bulk moduli.

  3. Synthesis of chemically bonded graphene/carbon nanotube composites and their application in large volumetric capacitance supercapacitors.

    Science.gov (United States)

    Jung, Naeyoung; Kwon, Soongeun; Lee, Dongwook; Yoon, Dong-Myung; Park, Young Min; Benayad, Anass; Choi, Jae-Young; Park, Jong Se

    2013-12-17

    Chemically bonded graphene/carbon nanotube composites as flexible supercapacitor electrode materials are synthesized by amide bonding. Carbon nanotubes attached along the edges and onto the surface of graphene act as spacers to increase the electrolyte-accessible surface area. Our lamellar structure electrodes demonstrate the largest volumetric capacitance (165 F cm(-3) ) ever shown by carbon-based electrodes. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. A crystal chemical approach to superconductivity. I. A bond-valence sum analysis of inorganic compounds

    International Nuclear Information System (INIS)

    Liebau, Friedrich; Klein, Hans-Joachim; Wang, Xiqu

    2011-01-01

    A crystal-chemical approach to superconductivity is described that is intended to complement the corresponding physical approach. The former approach takes into account the distinction between the stoichiometric valence ( stoich V) and the structural valence ( struct V) which is represented by the bond-valence sums (BVS). Through calculations of BVS values from crystal-structure data determined at ambient temperature and pressure it has been found that in chalcogenides und pnictides of the transition metals Fe, Co, Ni, Mn, Hf, and Zr the atoms of the potential superconducting units yield values of vertical stroke BVS vertical stroke = vertical stroke struct V vertical stroke ≥ 1.11 x vertical stroke stoich V vertical stroke, whereas the atoms of the charge reservoirs have in general values of vertical stroke struct V vertical stroke stoich V vertical stroke. In corresponding compounds which contain the same elements but are not becoming superconducting, nearly all atoms are found to have vertical stroke struct V vertical stroke stoich V vertical stroke. For atoms of oxocuprates that are not becoming superconducting and for atoms of the charge reservoirs of oxocuprates that become superconducting, the relation vertical stroke struct V vertical stroke stoich V vertical stroke seems also to be fulfilled, with the exception of Ba. However, in several oxocuprates the relation vertical stroke struct V vertical stroke = 1.11 x vertical stroke stoich V vertical stroke for the atoms that become superconducting units is violated. These violations seem to indicate that in oxocuprates it is the local bond-valence distribution rather than the bond-valence sums that is essential for superconductivity. The present analysis can possibly be used to predict, by a simple consideration of ambient-T, P structures, whether a compound can become an unconventional superconductor at low T, under high P and/or by doping, or not. (orig.)

  5. Carol Anne Bond v the United States of America: how a woman scorned threatened the Chemical Weapons Convention.

    Science.gov (United States)

    Muldoon, Anna; Kornblet, Sarah; Katz, Rebecca

    2011-09-01

    The case of Carol Anne Bond v the United States of America stemmed from a domestic dispute when Ms. Bond attempted to retaliate against her best friend by attacking her with chemical agents. What has emerged is a much greater issue--a test of standing on whether a private citizen can challenge the Tenth Amendment. Instead of being prosecuted in state court for assault, Ms. Bond was charged and tried in district court under a federal criminal statute passed as part of implementation of the Chemical Weapons Convention (CWC). Ms. Bond's argument rests on the claim that the statute exceeded the federal government's enumerated powers in criminalizing her behavior and violated the Constitution, while the government contends legislation implementing treaty obligations is well within its purview. This question remains unanswered because there is dispute among the lower courts as to whether Ms. Bond, as a citizen, even has the right to challenge an amendment guaranteeing states rights when a state is not a party to the action. The Supreme Court heard the case on February 22, 2011, and, if it decides to grant Ms. Bond standing to challenge her conviction, the case will be returned to the lower courts. Should the court decide Ms. Bond has the standing to challenge her conviction and further questions the constitutionality of the law, it would be a significant blow to implementation of the CWC in the U.S. and the effort of the federal government to ensure we are meeting our international obligations.

  6. Intra- und intermolecular hydrogen bonds. Spectroscopic, quantum chemical and molecular dynamics studies

    International Nuclear Information System (INIS)

    Simperler, A.

    1999-03-01

    Intra- and intermolecular H-bonds have been investigated with spectroscopic, quantum chemical, and molecular dynamics methods. The work is divided into the following three parts: 1. Intramolecular interactions in ortho-substituted phenols. Theoretical and experimental data that characterizes the intramolecular hydrogen bonds in 48 different o-substituted phenols are discussed. The study covers various kinds of O-H ... Y -type interactions (Y= N, O, S, F, Cl, Br, I, C=C, C=-C, and C-=N). The bond strength sequences for several series of systematically related compounds as obtained from IR spectroscopy data (i.e., v(OH) stretching frequencies) are discussed and reproduced with several theoretical methods (B3LYP/6-31G(d,p), B3LYP/6-311G(d,p), B3LYP/6-31++G(d,p), B3LYP/DZVP, MP2/6-31G(d,p), and MP2/6-31++G(d,p) levels of theory). The experimentally determined sequences are interpreted in terms of the intrinsic properties of the molecules: hydrogen bond distances, Mulliken partial charges, van der Waals radii, and electron densities of the Y-proton acceptors. 2. Competitive hydrogen bonds and conformational equilibria in 2,6-disubstituted phenols containing two different carbonyl substituents. The rotational isomers of ten unsymmetrical 2,6-disubstituted phenols as obtained by combinations of five different carbonyl substituents (COOH, COOCH 3 , CHO, COCH 3 , and CONH 2 ) have been theoretically investigated at the B3LYP/6-31G(d,p) level of theory. The relative stability of four to five conformers of each compound were determined by full geometry optimization for free molecules as well as for molecules in reaction fields with dielectric constants up to ε=37.5. A comparison with IR spectroscopic data of available compounds revealed excellent agreement with the theoretically predicted stability sequences and conformational equilibria. The stability of a conformer could be interpreted to be governed by the following two contributions: (i) an attractive hydrogen bond

  7. Hysteresis-free high-temperature precise bimorph actuators produced by direct bonding of lithium niobate wafers

    Energy Technology Data Exchange (ETDEWEB)

    Shur, V. Ya.; Baturin, I. S.; Mingaliev, E. A.; Zorikhin, D. V.; Udalov, A. R.; Greshnyakov, E. D. [Ferroelectric Laboratory, Institute of Natural Sciences, Ural Federal University, 51 Lenin Ave., 620000 Ekaterinburg (Russian Federation)

    2015-02-02

    The current paper presents a piezoelectric bimorph actuator produced by direct bonding of lithium niobate wafers with the mirrored Y and Z axes. Direct bonding technology allowed to fabricate bidomain plate with precise positioning of ideally flat domain boundary. By optimizing the cutting angle (128° Y-cut), the piezoelectric constant became as large as 27.3 pC/N. Investigation of voltage dependence of bending displacement confirmed that bimorph actuator has excellent linearity and hysteresis-free. Decrease of the applied voltage down to mV range showed the perfect linearity up to the sub-nm deflection amplitude. The frequency and temperature dependences of electromechanical transmission coefficient in wide temperature range (from 300 to 900 K) were investigated.

  8. Synthesis, Crystal Structure, and Chemical-Bonding Analysis of BaZn(NCN2

    Directory of Open Access Journals (Sweden)

    Alex J. Corkett

    2017-12-01

    Full Text Available The ternary carbodiimide BaZn(NCN2 was prepared by a solid-state metathesis reaction between BaF2, ZnF2, and Li2NCN in a 1:1:2 molar ratio, and its crystal structure was determined from Rietveld refinement of X-ray data. BaZn(NCN2 represents the aristotype of the LiBa2Al(NCN4 structure which is unique to carbodiimide/cyanamide chemistry and is well regarded as being constructed from ZnN4 tetrahedra, sharing edges and vertices through NCN2− units to form corrugated layers with Ba2+ in the interlayer voids. Structural anomalies in the shape of the cyanamide units are addressed via IR spectrometry and DFT calculations, which suggest the presence of slightly bent N=C=N2− carbodiimide units with C2v symmetry. Moreover, chemical-bonding analysis within the framework of crystal orbital Hamilton population (COHP reveals striking similarities between the bonding interactions in BaZn(NCN2 and SrZn(NCN2 despite their contrasting crystal structures. BaZn(NCN2 is only the second example of a ternary post-transition metal carbodiimide, and its realization paves the way for the preparation of analogues featuring divalent transition metals at the tetrahedral Zn2+ site.

  9. Precession technique and electron diffractometry as new tools for crystal structure analysis and chemical bonding determination

    International Nuclear Information System (INIS)

    Avilov, A.; Kuligin, K.; Nicolopoulos, S.; Nickolskiy, M.; Boulahya, K.; Portillo, J.; Lepeshov, G.; Sobolev, B.; Collette, J.P.; Martin, N.; Robins, A.C.; Fischione, P.

    2007-01-01

    We have developed a new fast electron diffractometer working with high dynamic range and linearity for crystal structure determinations. Electron diffraction (ED) patterns can be scanned serially in front of a Faraday cage detector; the total measurement time for several hundred ED reflections can be tens of seconds having high statistical accuracy for all measured intensities (1-2%). This new tool can be installed to any type of TEM without any column modification and is linked to a specially developed electron beam precession 'Spinning Star' system. Precession of the electron beam (Vincent-Midgley technique) reduces dynamical effects allowing also use of accurate intensities for crystal structure analysis. We describe the technical characteristics of this new tool together with the first experimental results. Accurate measurement of electron diffraction intensities by electron diffractometer opens new possibilities not only for revealing unknown structures, but also for electrostatic potential determination and chemical bonding investigation. As an example, we present detailed atomic bonding information of CaF 2 as revealed for the first time by precise electron diffractometry

  10. Optical and Chemical Characterization of Aerosols Produced from Cooked Meats

    Science.gov (United States)

    Niedziela, R. F.; Foreman, E.; Blanc, L. E.

    2011-12-01

    Cooking processes can release a variety compounds into the air immediately above a cooking surface. The distribution of compounds will largely depend on the type of food that is being processed and the temperatures at which the food is prepared. High temperatures release compounds from foods like meats and carry them away from the preparation surface into cooler regions where condensation into particles can occur. Aerosols formed in this manner can impact air quality, particularly in urban areas where the amount of food preparation is high. Reported here are the results of laboratory experiments designed to optically and chemically characterize aerosols derived from cooking several types of meats including ground beef, salmon, chicken, and pork both in an inert atmosphere and in synthetic air. The laboratory-generated aerosols are studied using a laminar flow cell that is configured to accommodate simultaneous optical characterization in the mid-infrared and collection of particles for subsequent chemical analysis by gas chromatography. Preliminary optical results in the visible and ultra-violet will also be presented.

  11. Nb 3d and O 1s core levels and chemical bonding in niobates

    International Nuclear Information System (INIS)

    Atuchin, V.V.; Kalabin, I.E.; Kesler, V.G.; Pervukhina, N.V.

    2005-01-01

    A set of available experimental data on binding energies of Nb 3d 5/2 and O 1s core levels in niobates has been observed with using energy difference (O 1s-Nb 3d 5/2 ) as a robust parameter for compound characterization. An empirical relationship between (O 1s-Nb 3d 5/2 ) values measured with XPS for Nb 5+ -niobates and mean chemical bond length L(Nb-O) has been discussed. A range of (O 1s-Nb 3d 5/2 ) values possible in Nb 5+ -niobates has been defined. An energy gap ∼1.4-1.8 eV is found between (O 1s-Nb 3d 5/2 ) values reasonable for Nb 5+ and Nb 4+ states in niobates

  12. Nb 3d and O 1s core levels and chemical bonding in niobates

    Energy Technology Data Exchange (ETDEWEB)

    Atuchin, V.V. [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090 (Russian Federation)]. E-mail: atuchin@thermo.isp.nsc.ru; Kalabin, I.E. [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090 (Russian Federation); Kesler, V.G. [Technical Center, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090 (Russian Federation); Pervukhina, N.V. [Laboratory of Crystal Chemistry, Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090 (Russian Federation)

    2005-02-01

    A set of available experimental data on binding energies of Nb 3d{sub 5/2} and O 1s core levels in niobates has been observed with using energy difference (O 1s-Nb 3d{sub 5/2}) as a robust parameter for compound characterization. An empirical relationship between (O 1s-Nb 3d{sub 5/2}) values measured with XPS for Nb{sup 5+}-niobates and mean chemical bond length L(Nb-O) has been discussed. A range of (O 1s-Nb 3d{sub 5/2}) values possible in Nb{sup 5+}-niobates has been defined. An energy gap {approx}1.4-1.8 eV is found between (O 1s-Nb 3d{sub 5/2}) values reasonable for Nb{sup 5+} and Nb{sup 4+} states in niobates.

  13. Some chemical properties of nisin produced by lactococcus lactis

    International Nuclear Information System (INIS)

    Hussein, H.; Abdel Karem, H.; El-Hadedy, D.; Badr, S.

    2010-01-01

    The present study was carried out to study the properties of nisin produced by lactococcus lactis FG 2 isolated from local un fated cheese. The maximum anti-microbial effect of pure nisin was occurred at ph 6 and 7. Nisin was heat stable from 40 to 90 degree C for 30 min. Molecular weight of nisin was determined by SDS-PAGE, it was 3.0 kDa and after irradiated the microbial cells to 1.5 kGy dose level the molecular weight increased to 3.5 t kDa then decreased at 2 kGy . Storage for two weeks it appeared in dimmer means and had a molecular weight 7 kDa . Using amino acid analyzer reveled that nisin contained a majority of nonpolar amino acids and exhibited cystine in composition . Nisin produced in whey have higher activity than nisin produced in MRS medium but both had the same structure. The results proved that nisin gene is in coded in chromosome and not with plasmid.

  14. Development of a method to accurately calculate the Dpb and quickly predict the strength of a chemical bond

    International Nuclear Information System (INIS)

    Du, Xia; Zhao, Dong-Xia; Yang, Zhong-Zhi

    2013-01-01

    Highlights: ► A method from new respect to characterize and measure the bond strength is proposed. ► We calculate the D pb of a series of various bonds to justify our approach. ► A quite good linear relationship of the D pb with the bond lengths for series of various bonds is shown. ► Take the prediction of strengths of C–H and N–H bonds for base pairs in DNA as a practical application of our method. - Abstract: A new approach to characterize and measure bond strength has been developed. First, we propose a method to accurately calculate the potential acting on an electron in a molecule (PAEM) at the saddle point along a chemical bond in situ, denoted by D pb . Then, a direct method to quickly evaluate bond strength is established. We choose some familiar molecules as models for benchmarking this method. As a practical application, the D pb of base pairs in DNA along C–H and N–H bonds are obtained for the first time. All results show that C 7 –H of A–T and C 8 –H of G–C are the relatively weak bonds that are the injured positions in DNA damage. The significance of this work is twofold: (i) A method is developed to calculate D pb of various sizable molecules in situ quickly and accurately; (ii) This work demonstrates the feasibility to quickly predict the bond strength in macromolecules

  15. X-ray photoelectron spectra structure and chemical bonding in AmO2

    Directory of Open Access Journals (Sweden)

    Teterin Yury A.

    2015-01-01

    Full Text Available Quantitative analysis was done of the X-ray photoelectron spectra structure in the binding energy range of 0 eV to ~35 eV for americium dioxide (AmO2 valence electrons. The binding energies and structure of the core electronic shells (~35 eV-1250 eV, as well as the relativistic discrete variation calculation results for the Am63O216 and AmO8 (D4h cluster reflecting Am close environment in AmO2 were taken into account. The experimental data show that the many-body effects and the multiplet splitting contribute to the spectral structure much less than the effects of formation of the outer (0-~15 eV binding energy and the inner (~15 eV-~35 eV binding energy valence molecular orbitals. The filled Am 5f electronic states were shown to form in the AmO2 valence band. The Am 6p electrons participate in formation of both the inner and the outer valence molecular orbitals (bands. The filled Am 6p3/2 and the O 2s electronic shells were found to make the largest contributions to the formation of the inner valence molecular orbitals. Contributions of electrons from different molecular orbitals to the chemical bond in the AmO8 cluster were evaluated. Composition and sequence order of molecular orbitals in the binding energy range 0-~35 eV in AmO2 were established. The experimental and theoretical data allowed a quantitative scheme of molecular orbitals for AmO2, which is fundamental for both understanding the chemical bond nature in americium dioxide and the interpretation of other X-ray spectra of AmO2.

  16. Layer-by-layer fabrication of chemical-bonded graphene coating for solid-phase microextraction.

    Science.gov (United States)

    Zhang, Suling; Du, Zhuo; Li, Gongke

    2011-10-01

    A new fabrication strategy of the graphene-coated solid-phase microextraction (SPME) fiber is developed. Graphite oxide was first used as starting coating material that covalently bonded to the fused-silica substrate using 3-aminopropyltriethoxysilane (APTES) as cross-linking agent and subsequently deoxidized by hydrazine to give the graphene coating in situ. The chemical bonding between graphene and the silica fiber improve its chemical stability, and the obtained fiber was stable enough for more than 150 replicate extraction cycles. The graphene coating was wrinkled and folded, like the morphology of the rough tree bark. Its performance is tested by headspace (HS) SPME of polycyclic aromatic hydrocarbons (PAHs) followed by GC/MS analysis. The results showed that the graphene-coated fiber exhibited higher enrichment factors (EFs) from 2-fold for naphthalene to 17-fold for B(b)FL as compared to the commercial polydimethylsioxane (PDMS) fiber, and the EFs increased with the number of condensed rings of PAHs. The strong adsorption affinity was believed to be mostly due to the dominant role of π-π stacking interaction and hydrophobic effect, according to the results of selectivity study for a variety of organic compounds including PAHs, the aromatic compounds with different substituent groups, and some aliphatic hydrocarbons. For PAHs analysis, the graphene-coated fiber showed good precision (<11%), low detection limits (1.52-2.72 ng/L), and wide linearity (5-500 ng/L) under the optimized conditions. The repeatability of fiber-to-fiber was 4.0-10.8%. The method was applied to simultaneous analysis of eight PAHs with satisfactory recoveries, which were 84-102% for water samples and 72-95% for soil samples, respectively.

  17. Chemical Bonding in Tl Cuprates Studied by X-Ray Photoemission

    Energy Technology Data Exchange (ETDEWEB)

    Lao, J.Y.; Overmyer, D.L.; Ren, Z.F.; Siegal, M.P.; Vasquez, R.P.; Wang, J.H.

    1999-04-05

    Epitaxial thin films of the Tl cuprate superconductors Tl{sub 2}Ba{sub 2}CaCu{sub 2}O{sub 8}, Tl{sub 2}Ba{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10}, and TL{sub 0.78}Bi{sub 0.22}Ba{sub 0.4}Sr{sub 1.6}Ca{sub 2}Cu{sub 3}O{sub 9{minus}{delta}} are studied with x-ray photoemission spectroscopy. These data, together with previous measurements in this lab of Tl{sub 2}Ba{sub 2}CuO{sub 6+{delta}} and TlBa{sub 2}CaCu{sub 2}O{sub 7{minus}{delta}}, comprise a comprehensive data set for a comparative study of Tl cuprates with a range of chemical and electronic properties. In the Cu 2p spectra, a larger energy separation between the satellite and main peaks (E{sub s}-E{sub m}) and a lower intensity ratio (I{sub s}/I{sub m}) are found to correlate with higher values of T{sub c}. Analysis of these spectra within a simple configuration interaction model suggests that higher values of T{sub c} are related to low values of the O 2p {r_arrow} Cu 3d charge transfer energy. In the O 1s region, a smaller bond length between Ba and Cu-O planar oxygen is found to correlate with a lower binding energy for the signal associated with Cu-O bonding, most likely resulting from the increased polarization screening by Ba{sup 2+} ions. For samples near optimum doping, maximum T{sub c} is observed to occur when the Tl 4f{sub 7/2} binding energy is near 117.9 eV, which is near the middle of the range of values observed for Tl cuprates. Higher Tl 4f{sub 7/2} binding energies, corresponding to formal oxidation states nearer Tl{sup 1+}, are also found to correlate with longer bond lengths between Ba and Tl-O planar oxygen, and with higher binding energies of the O 1s signal associated with Tl-O bonding.

  18. Chemical bonding in Tl cuprates studied by x-ray photoemission

    Energy Technology Data Exchange (ETDEWEB)

    Vasquez, R.P. [Center for Space Microelectronics Technology, Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California 91109-8099 (United States); Siegal, M.P.; Overmyer, D.L. [Sandia National Laboratories, Albuquerque, New Mexico 87185-1421 (United States); Ren, Z.F.; Lao, J.Y.; Wang, J.H. [Materials Synthesis Laboratory, Department of Chemistry, State University of New York, Buffalo, New York 14260-3000 (United States)

    1999-08-01

    Epitaxial thin films of the Tl cuprate superconductors Tl{sub 2}Ba{sub 2}CaCu{sub 2}O{sub 8}, Tl{sub 2}Ba{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10}, and Tl{sub 0.78}Bi{sub 0.22}Ba{sub 0.4}Sr{sub 1.6}Ca{sub 2}Cu{sub 3}O{sub 9{minus}{delta}} are studied with x-ray photoemission spectroscopy. These data, together with previous measurements in this lab of Tl{sub 2}Ba{sub 2}CuO{sub 6+{delta}} and TlBa{sub 2}CaCu{sub 2}O{sub 7{minus}{delta}}, comprise a comprehensive data set for a comparative study of Tl cuprates with a range of chemical and electronic properties. In the Cu 2p spectra, a larger energy separation between the satellite and main peaks (E{sub s}{minus}E{sub m}) and a lower intensity ratio (I{sub s}/I{sub m}) are found to correlate with higher values of T{sub c}. Analysis of these spectra within a simple configuration interaction model suggests that higher values of T{sub c} are related to low values of the O&hthinsp;2p{r_arrow}Cu&hthinsp;3d charge transfer energy. In the O&hthinsp;1s region, a smaller bond length between Ba and Cu-O planar oxygen is found to correlate with a lower binding energy for the signal associated with Cu-O bonding, most likely resulting from the increased polarization screening by Ba{sup 2+} ions. For samples near optimum doping, maximum T{sub c} is observed to occur when the Tl 4f{sub 7/2} binding energy is near 117.9 eV, which is near the middle of the range of values observed for Tl cuprates. Higher Tl&hthinsp;4f{sub 7/2} binding energies, corresponding to formal oxidation states nearer Tl{sup 1+}, are also found to correlate with longer bond lengths between Ba and Tl-O planar oxygen, and with higher binding energies of the O&hthinsp;1s signal associated with Tl-O bonding. {copyright} {ital 1999} {ital The American Physical Society}

  19. Chemical treatment of wastewaters produced during separation of iodine 131

    International Nuclear Information System (INIS)

    Cohen, P.; Marcaillou, J.; Amavis, R.

    1959-01-01

    The authors report the development and assessment of a chemical treatment of radioactive wastewaters by co-precipitation. This treatment is aimed at replacing a treatment based on the use of calcium phosphate which proved to be insufficient for wastewaters resulting from the production of iodine 131. After a presentation of the characteristics of the effluents to be processed, the authors report co-precipitation tests performed on effluents before release in the storage vessel (by using barium hydroxide, lead acetate or lead sulfate) and on effluents diluted on the storage vessel. They show that a co-precipitation method based on the use of lead sulfate in alkaline medium gives the best results

  20. Efficient soluble expression of disulfide bonded proteins in the cytoplasm of Escherichia coli in fed-batch fermentations on chemically defined minimal media.

    Science.gov (United States)

    Gąciarz, Anna; Khatri, Narendar Kumar; Velez-Suberbie, M Lourdes; Saaranen, Mirva J; Uchida, Yuko; Keshavarz-Moore, Eli; Ruddock, Lloyd W

    2017-06-15

    The production of recombinant proteins containing disulfide bonds in Escherichia coli is challenging. In most cases the protein of interest needs to be either targeted to the oxidizing periplasm or expressed in the cytoplasm in the form of inclusion bodies, then solubilized and re-folded in vitro. Both of these approaches have limitations. Previously we showed that soluble expression of disulfide bonded proteins in the cytoplasm of E. coli is possible at shake flask scale with a system, known as CyDisCo, which is based on co-expression of a protein of interest along with a sulfhydryl oxidase and a disulfide bond isomerase. With CyDisCo it is possible to produce disulfide bonded proteins in the presence of intact reducing pathways in the cytoplasm. Here we scaled up production of four disulfide bonded proteins to stirred tank bioreactors and achieved high cell densities and protein yields in glucose fed-batch fermentations, using an E. coli strain (BW25113) with the cytoplasmic reducing pathways intact. Even without process optimization production of purified human single chain IgA 1 antibody fragment reached 139 mg/L and hen avidin 71 mg/L, while purified yields of human growth hormone 1 and interleukin 6 were around 1 g/L. Preliminary results show that human growth hormone 1 was also efficiently produced in fermentations of W3110 strain and when glucose was replaced with glycerol as the carbon source. Our results show for the first time that efficient production of high yields of soluble disulfide bonded proteins in the cytoplasm of E. coli with the reducing pathways intact is feasible to scale-up to bioreactor cultivations on chemically defined minimal media.

  1. The Synthesis, Structures and Chemical Properties of Macrocyclic Ligands Covalently Bonded into Layered Arrays

    International Nuclear Information System (INIS)

    Clearfield, Abraham

    2003-01-01

    OAK-B135 The immobilization of crown ethers tends to limit the leveling effect of solvents making the macrocycles more selective. In addition immobilization has the added advantage of relative ease of recovery of the otherwise soluble crown. We have affixed CH2PO3H2 groups to azacrown ethers. The resultant phosphorylated macrocycles may spontaneously aggregate into crystalline supramolecular linear arrays or contacted with cations produce layered or linear polymers. In the linear polymers the metal and phosphonic acids covalently bond into a central stem with the macrocyclic rings protruding from the stem as leaves on a twig. Two types of layered compounds were obtained with group 4 metals. Monoaza-crown ethers form a bilayer where the M4+ plus phosphonic acid groups build the layer and the rings fill the interlayer space. 1, 10-diazadiphosphonic acids cross-link the metal phosphonate layers forming a three-dimensional array of crown ethers. In order to improve diffusion into these 3-D arrays they are spaced by inclusion of phosphate or phosphate groups. Two series of azamacrocylic crown ethers were prepared containing rings with 20 to 32 atoms. These larger rings can complex two cations per ring. Methylene phosphonic acid groups have been bonded to the aza ring atoms to increase the complexing ability of these ligands. Our approach is to carry out acid-base titrations in the absence and presence of cations to determine the pKa values of the protons, both those bonded to aza groups and those associated with the phosphonic acid groups. From the differences in the titration curves obtained with and without the cations present we obtain the stoichiometry of complex formation and the complex stability constants. Some of the applications we are targeting include phase transfer catalysis, separation of cations and the separation of radioisotopes for diagnostic and cancer therapeutic purposes

  2. Characterization of electron-deficient chemical bonding of diborane with attosecond electron wavepacket dynamics and laser response

    International Nuclear Information System (INIS)

    Yonehara, Takehiro; Takatsuka, Kazuo

    2009-01-01

    We report a theoretical study of non-adiabatic electrons-nuclei coupled dynamics of diborane H 2 BH 2 BH 2 under several types of short pulse lasers. This molecule is known to have particularly interesting geometrical and electronic structures, which originate from the electron-deficient chemical bondings. We revisit the chemical bonding of diborane from the view point of electron wavepacket dynamics coupled with nuclear motions, and attempt to probe the characteristics of it by examining its response to intense laser fields. We study in the following three aspects, (i) bond formation of diborane by collision between two monoboranes, (ii) attosecond electron wavepacket dynamics in the ground state and first excited state by circularly polarized laser pulse, and (iii) induced fragmentation back to monoborane molecules by linearly polarized laser. The wave lengths of two types of laser field employed are 200 nm (in UV range) and 800 nm (in IR range), and we track the dynamics from hundreds of attoseconds up to few tens of femtoseconds. To this end, we apply the ab initio semiclassical Ehrenfest theory, into which the classical vector potential of a laser field is introduced. Basic features of the non-adiabatic response of electrons to the laser fields is elucidated in this scheme. To analyze the electronic wavepackets thus obtained, we figure out bond order density that is a spatial distribution of the bond order and bond order flux density arising only from the bonding regions, and so on. Main findings in this work are: (i) dimerization of monoboranes to diborane is so efficient that even intense laser is hard to prevent it; (ii) collective motions of electron flux emerge in the central BHHB bonding area in response to the circularly polarized laser fields; (iii) laser polarization with the direction of central two BH bonding vector is efficient for the cleavage of BH 3 -BH 3 ; and (iv) nuclear derivative coupling plays a critical role in the field induced

  3. The adsorption of acrolein on a Pt (1 1 1): A study of chemical bonding and electronic structure

    International Nuclear Information System (INIS)

    Pirillo, S.; López-Corral, I.; Germán, E.; Juan, A.

    2012-01-01

    Highlights: ► Study of acrolein/Pt (1 1 1) adsorption using ab-initio and semiempirical methods. ► Geometry optimization and DOS curves were carried out using VASP code. ► Study of chemical bonding evolution using COOP and OP analysis. ► After adsorption Pt-Pt, C=O and C=C bonds are weakened. ► η 3 -cis and η 4 -trans most stable adsorption modes, η 1 -trans less favored one. - Abstract: The adsorption of acrolein on a Pt (1 1 1) surface was studied using ab-initio and semiempirical calculations. Geometry optimization and densities of states (DOS) curves were carried out using the Vienna Ab-initio Simulation Package (VASP) code. We started our study with the preferential geometries corresponding to the different acrolein/Pt (1 1 1) adsorption modes previously reported. Then, we examined the evolution of the chemical bonding in these geometries, using the crystal orbital overlap population (COOP) and overlap population (OP) analysis of selected pairs of atoms. We analyzed the acrolein intramolecular bonds, Pt (1 1 1) superficial bonds and new molecule-surface formed bonds after adsorption. We found that Pt-Pt bonds interacting with the molecule and acrolein C=O and C=C bonds are weakened after adsorption; this last bond is significantly linked to the surface. The obtained C-Pt and O-Pt OP values suggest that the most stable adsorption modes are η 3 -cis and η 4 -trans, while the η 1 -trans is the less favored configuration. We also found that C p z orbital and Pt p z and d z 2 orbitals participate strongly in the adsorption process.

  4. DFT modeling of the electronic and magnetic structures and chemical bonding properties of intermetallic hydrides

    International Nuclear Information System (INIS)

    Al Alam, A.F.

    2009-06-01

    This thesis presents an ab initio study of several classes of intermetallics and their hydrides. These compounds are interesting from both a fundamental and an applied points of view. To achieve this aim two complementary methods, constructed within the DFT, were chosen: (i) pseudo potential based VASP for geometry optimization, structural investigations and electron localization mapping (ELF), and (ii) all-electrons ASW method for a detailed description of the electronic structure, chemical bonding properties following different schemes as well as quantities depending on core electrons such as the hyperfine field. A special interest is given with respect to the interplay between magneto-volume and chemical interactions (metal-H) effects within the following hydrided systems: binary Laves (e.g. ScFe 2 ) and Haucke (e.g. LaNi 5 ) phases on one hand, and ternary cerium based (e.g. CeRhSn) and uranium based (e.g. U 2 Ni 2 Sn) alloys on the other hand. (author)

  5. Chemical adhesion rather than mechanical retention enhances resin bond durability of a dental glass-ceramic with leucite crystallites

    International Nuclear Information System (INIS)

    Meng, X F; Yoshida, K; Gu, N

    2010-01-01

    This study aims to evaluate the effect of chemical adhesion by a silane coupler and mechanical retention by hydrofluoric acid (HFA) etching on the bond durability of resin to a dental glass ceramic with leucite crystallites. Half of the ceramic plates were etched with 4.8% HFA (HFA group) for 60 s, and the other half were not treated (NoHFA group). The scale of their surface roughness and rough area was measured by a 3D laser scanning microscope. These plates then received one of the following two bond procedures to form four bond test groups: HFA/cement, NoHFA/cement, HFA/silane/cement and NoHFA/silane/cement. The associated micro-shear bond strength and bond failure modes were tested after 0 and 30 000 thermal water bath cycles. Four different silane/cement systems (Monobond S/Variolink II, GC Ceramic Primer/Linkmax HV, Clearfil Ceramic Primer/Clearfil Esthetic Cement and Porcelain Liner M/SuperBond C and B) were used. The data for each silane/cement system were analyzed by three-way ANOVA. HFA treatment significantly increased the surface R a and R y values and the rough area of the ceramic plates compared with NoHFA treatment. After 30 000 thermal water bath cycles, the bond strength of all the test groups except the HFA/Linkmax HV group was significantly reduced, while the HFA/Linkmax HV group showed only adhesive interface failure. The other HFA/cement groups and all NoHFA/cement groups lost bond strength completely, and all NoHFA/silane/cement groups with chemical adhesion had significantly higher bond strength and more ceramic cohesive failures than the respective HFA/cement groups with mechanical retention. The result of the HFA/silane/cement groups with both chemical adhesion and mechanical retention revealed that HFA treatment could enhance the bond durability of resin/silanized glass ceramics, which might result from the increase of the chemical adhesion area on the ceramic rough surface and subsequently reduced degradation speed of the silane coupler

  6. Chemical adhesion rather than mechanical retention enhances resin bond durability of a dental glass-ceramic with leucite crystallites

    Energy Technology Data Exchange (ETDEWEB)

    Meng, X F [Department of Prosthodontics, The Stomatological Hospital Affiliated Medical School, Nanjing University, Nanjing 210008 (China); Yoshida, K [Division of Applied Prosthodontics, Graduate School of Biomedical Sciences, Nagasaki University, Nagasaki 852-8588 (Japan); Gu, N, E-mail: mengsoar@nju.edu.c [Jiangsu Key Laboratory for Biomaterials and Devices, School of Biological Science and Medical Engineering, Southeast University, Nanjing 210096 (China)

    2010-08-01

    This study aims to evaluate the effect of chemical adhesion by a silane coupler and mechanical retention by hydrofluoric acid (HFA) etching on the bond durability of resin to a dental glass ceramic with leucite crystallites. Half of the ceramic plates were etched with 4.8% HFA (HFA group) for 60 s, and the other half were not treated (NoHFA group). The scale of their surface roughness and rough area was measured by a 3D laser scanning microscope. These plates then received one of the following two bond procedures to form four bond test groups: HFA/cement, NoHFA/cement, HFA/silane/cement and NoHFA/silane/cement. The associated micro-shear bond strength and bond failure modes were tested after 0 and 30 000 thermal water bath cycles. Four different silane/cement systems (Monobond S/Variolink II, GC Ceramic Primer/Linkmax HV, Clearfil Ceramic Primer/Clearfil Esthetic Cement and Porcelain Liner M/SuperBond C and B) were used. The data for each silane/cement system were analyzed by three-way ANOVA. HFA treatment significantly increased the surface R{sub a} and R{sub y} values and the rough area of the ceramic plates compared with NoHFA treatment. After 30 000 thermal water bath cycles, the bond strength of all the test groups except the HFA/Linkmax HV group was significantly reduced, while the HFA/Linkmax HV group showed only adhesive interface failure. The other HFA/cement groups and all NoHFA/cement groups lost bond strength completely, and all NoHFA/silane/cement groups with chemical adhesion had significantly higher bond strength and more ceramic cohesive failures than the respective HFA/cement groups with mechanical retention. The result of the HFA/silane/cement groups with both chemical adhesion and mechanical retention revealed that HFA treatment could enhance the bond durability of resin/silanized glass ceramics, which might result from the increase of the chemical adhesion area on the ceramic rough surface and subsequently reduced degradation speed of the silane

  7. The adsorption of acrolein on a Pt (1 1 1): A study of chemical bonding and electronic structure

    Science.gov (United States)

    Pirillo, S.; López-Corral, I.; Germán, E.; Juan, A.

    2012-12-01

    The adsorption of acrolein on a Pt (1 1 1) surface was studied using ab-initio and semiempirical calculations. Geometry optimization and densities of states (DOS) curves were carried out using the Vienna Ab-initio Simulation Package (VASP) code. We started our study with the preferential geometries corresponding to the different acrolein/Pt (1 1 1) adsorption modes previously reported. Then, we examined the evolution of the chemical bonding in these geometries, using the crystal orbital overlap population (COOP) and overlap population (OP) analysis of selected pairs of atoms. We analyzed the acrolein intramolecular bonds, Pt (1 1 1) superficial bonds and new moleculesbnd surface formed bonds after adsorption. We found that Ptsbnd Pt bonds interacting with the molecule and acrolein Cdbnd O and Cdbnd C bonds are weakened after adsorption; this last bond is significantly linked to the surface. The obtained Csbnd Pt and Osbnd Pt OP values suggest that the most stable adsorption modes are η3-cis and η4-trans, while the η1-trans is the less favored configuration. We also found that C pz orbital and Pt pz and d orbitals participate strongly in the adsorption process.

  8. Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality

    Energy Technology Data Exchange (ETDEWEB)

    Sergeeva, Alina P.; Popov, Ivan A.; Piazza, Zachary A.; Li, Wei-Li; Romanescu, Constantin; Wang, Lai S.; Boldyrev, Alexander I.

    2014-04-15

    Conspectus Boron is an interesting element with unusual polymorphism. While three-dimensional (3D) structural motifs are prevalent in bulk boron, atomic boron clusters are found to have planar or quasi-planar structures, stabilized by localized two-center–two-electron (2c–2e) σ bonds on the periphery and delocalized multicenter–two-electron (nc–2e) bonds in both σ and π frameworks. Electron delocalization is a result of boron’s electron deficiency and leads to fluxional behavior, which has been observed in B13+ and B19–. A unique capability of the in-plane rotation of the inner atoms against the periphery of the cluster in a chosen direction by employing circularly polarized infrared radiation has been suggested. Such fluxional behaviors in boron clusters are interesting and have been proposed as molecular Wankel motors. The concepts of aromaticity and antiaromaticity have been extended beyond organic chemistry to planar boron clusters. The validity of these concepts in understanding the electronic structures of boron clusters is evident in the striking similarities of the π-systems of planar boron clusters to those of polycyclic aromatic hydrocarbons, such as benzene, naphthalene, coronene, anthracene, or phenanthrene. Chemical bonding models developed for boron clusters not only allowed the rationalization of the stability of boron clusters but also lead to the design of novel metal-centered boron wheels with a record-setting planar coordination number of 10. The unprecedented highly coordinated borometallic molecular wheels provide insights into the interactions between transition metals and boron and expand the frontier of boron chemistry. Another interesting feature discovered through cluster studies is boron transmutation. Even though it is well-known that B–, formed by adding one electron to boron, is isoelectronic to carbon, cluster studies have considerably expanded the possibilities of new structures and new materials using the B

  9. Energetics and chemical bonding of the 1,3,5-tridehydrobenzene triradical and its protonated form

    International Nuclear Information System (INIS)

    Hue Minh Thi Nguyen; Hoeltzl, Tibor; Gopakumar, G.; Veszpremi, Tamas; Peeters, Jozef; Minh Tho Nguyen

    2005-01-01

    Quantum chemical calculations were applied to investigate the electronic structure of the parent 1,3,5-tridehydrobenzene triradical (C 6 H 3 , TDB) and its anion (C 6 H 3 - ), cation (C 6 H 3 + ) and protonated form (C 6 H 4 + ). Our results obtained using the state-averaged complete active space self-consistent-field (CASSCF) followed by second-order multi-state multi-configuration perturbation theory, MS-CASPT2, and MRMP2 in conjunction with the large ANO-L and 6-311++G(3df,2p) basis set, confirm and reveal the followings: (i) TDB has a doublet 2 A 1 ground state with a 4 B 2 - 2 A 1 energy gap of 29kcal/mol, (ii) the ground state of the C 6 H 3 - anion in the triplet 3 B 2 being 4kcal/mol below the 1 A 1 state. (iii) the electron affinity (EA), ionization energy (IE) and proton affinity (PA) are computed to be: EA=1.6eV, IE=7.2eV, PA=227kcal/mol using UB3LYP/6-311++G(3df,2p)+ZPE; standard heat of formation ΔH f(298K,1atm) (TDB)=179+/-2kcal/mol was calculated with CBS-QB3 method. An atoms-in-molecules (AIM) analysis of the structure reveals that the topology of the electron density is similar in all compounds: hydrogens connect to a six-membered ring, except for the case of the 2 A 2 state of C 6 H 4 + (MBZ + ) which is bicyclic with fused five- and three-membered rings. Properties of the chemical bonds were characterized with Electron Localization Function (ELF) analysis, as well as Wiberg indices, Laplacian and spin density maps. We found that the radicals form separate monosynaptic basins on the ELF space, however its pair character remains high. In the 2 A 1 state of TDB, the radical center is mainly localized on the C1 atom, while in the 2 B 2 state it is equally distributed between the C3 and C5 atoms and, due to the symmetry, in the 4 B 2 state the C1, C2 and C3 atoms have the same radical character. There is no C3-C5 bond in the 2 A 1 state of TDB, but the interaction between these atoms is strong. The ground state of cation C 6 H 3 + (DHP), 1 A 1 , is

  10. Energetics and chemical bonding of the 1,3,5-tridehydrobenzene triradical and its protonated form

    Energy Technology Data Exchange (ETDEWEB)

    Hue Minh Thi Nguyen [Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Heverlee, Leuven (Belgium); Faculty of Chemistry, University of Education, Hanoi (Viet Nam); Hoeltzl, Tibor [Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Heverlee, Leuven (Belgium); Department of Inorganic Chemistry, University of Technology and Economics Gellert ter 4, H-1521-Budapest (Hungary); Gopakumar, G. [Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Heverlee, Leuven (Belgium); Veszpremi, Tamas [Department of Inorganic Chemistry, University of Technology and Economics Gellert ter 4, H-1521-Budapest (Hungary); Peeters, Jozef [Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Heverlee, Leuven (Belgium); Minh Tho Nguyen [Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Heverlee, Leuven (Belgium)], E-mail: minh.nguyen@chem.kuleuven.be

    2005-09-19

    Quantum chemical calculations were applied to investigate the electronic structure of the parent 1,3,5-tridehydrobenzene triradical (C{sub 6}H{sub 3}, TDB) and its anion (C{sub 6}H{sub 3}{sup -}), cation (C{sub 6}H{sub 3}{sup +}) and protonated form (C{sub 6}H{sub 4}{sup +}). Our results obtained using the state-averaged complete active space self-consistent-field (CASSCF) followed by second-order multi-state multi-configuration perturbation theory, MS-CASPT2, and MRMP2 in conjunction with the large ANO-L and 6-311++G(3df,2p) basis set, confirm and reveal the followings: (i) TDB has a doublet {sup 2}A{sub 1} ground state with a {sup 4}B{sub 2}-{sup 2}A{sub 1} energy gap of 29kcal/mol, (ii) the ground state of the C{sub 6}H{sub 3}{sup -} anion in the triplet {sup 3}B{sub 2} being 4kcal/mol below the {sup 1}A{sub 1} state. (iii) the electron affinity (EA), ionization energy (IE) and proton affinity (PA) are computed to be: EA=1.6eV, IE=7.2eV, PA=227kcal/mol using UB3LYP/6-311++G(3df,2p)+ZPE; standard heat of formation {delta}H{sub f(298K,1atm)}(TDB)=179+/-2kcal/mol was calculated with CBS-QB3 method. An atoms-in-molecules (AIM) analysis of the structure reveals that the topology of the electron density is similar in all compounds: hydrogens connect to a six-membered ring, except for the case of the {sup 2}A{sub 2} state of C{sub 6}H{sub 4}{sup +} (MBZ{sup +}) which is bicyclic with fused five- and three-membered rings. Properties of the chemical bonds were characterized with Electron Localization Function (ELF) analysis, as well as Wiberg indices, Laplacian and spin density maps. We found that the radicals form separate monosynaptic basins on the ELF space, however its pair character remains high. In the {sup 2}A{sub 1} state of TDB, the radical center is mainly localized on the C1 atom, while in the {sup 2}B{sub 2} state it is equally distributed between the C3 and C5 atoms and, due to the symmetry, in the {sup 4}B{sub 2} state the C1, C2 and C3 atoms have the same

  11. Diversity of Chemical Bonding and Oxidation States in MS4 Molecules of Group 8 Elements.

    Science.gov (United States)

    Huang, Wei; Jiang, Ning; Schwarz, W H Eugen; Yang, Ping; Li, Jun

    2017-08-04

    The geometric and electronic ground-state structures of 30 isomers of six MS 4 molecules (M=Group 8 metals Fe, Ru, Os, Hs, Sm, and Pu) have been studied by using quantum-chemical density functional theory and correlated wavefunction approaches. The MS 4 species were compared to analogous MO 4 species recently investigated (W. Huang, W.-H. Xu, W. H. E. Schwarz, J. Li, Inorg. Chem. 2016, 55, 4616). A metal oxidation state (MOS) with a high value of eight appeared in the low-spin singlet T d geometric species (Os,Hs)S 4 and (Ru,Os,Hs)O 4 , whereas a low MOS of two appeared in the high-spin septet D 2d species Fe(S 2 ) 2 and (slightly excited) metastable Fe(O 2 ) 2 . The ground states of all other molecules had intermediate MOS values, with S 2- , S 2 2- , S 2 1- (and O 2- , O 1- , O 2 2- , O 2 1- ) ligands bonded by ionic, covalent, and correlative contributions. The known tendencies toward lower MOS on going from oxides to sulfides, from Hs to Os to Ru, and from Pu to Sm, and the specific behavior of Fe, were found to arise from the different atomic orbital energies and radii of the (n-1)p core and (n-1)d and (n-2)f valence shells of the metal atoms in row n of the periodic table. The comparative results of the electronic and geometric structures of the MO 4 and MS 4 species provides insight into the periodicity of oxidation states and bonding. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Study of the structure and chemical bonding of crystalline Ge_4Sb_2Te_7 using first principle calculations

    International Nuclear Information System (INIS)

    Singh, Janpreet; Singh, Satvinder; Tripathi, S. K.; Singh, Gurinder; Kaura, Aman

    2016-01-01

    The atomic arrangements and chemical bonding of stable Ge_4Sb_2Te_7 (GeTe rich), a phase-change material, have been investigated by means of ab initio total energy calculations. To study the atomic arrangement, GeTe block is considered into -TeSbTeSbTe- block and -Te-Te- layer in the stacking I and II respectively. The stacking I is energetically more stable than the stacking II. The reason for more stability of the stacking I has been explained. The chemical bonding has been studied with the electronic charge density distribution around the atomic bonds. The quantity of electronic charge loosed or gained by atoms has been calculated using the Bader charge analysis. The metallic character has been studied using band structures calculations. The band gap for the stacking I and II is 0.463 and 0.219 eV respectively.

  13. Trends in Strong Chemical Bonding in C2, CN, CN-, CO, N2, NO, NO+, and O2

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2017-01-01

    The strong chemical bonds between C, N, and O play a central role in chemistry, and their formation and cleavage are critical steps in very many catalytic processes. The close-lying molecular orbital energies and large correlation effects pose a challenge to electronic structure calculations and ...

  14. Investigation of the potential influence of production treatment chemicals on produced water toxicity

    International Nuclear Information System (INIS)

    Stine, E.R.; Gala, W.R.; Henry, L.R.

    1993-01-01

    Production treatment chemicals represent a diverse collection of chemical classes, added at various points from the wellhead to the final flotation cell, to prevent operational upsets and enhance the separation of oil from water. Information in the literature indicates that while many treatment chemicals are thought to partition into oil and not into the produced water, there are cases where a sufficiently water soluble treatment chemical is added at high enough concentrations to suggest that the treatment chemical may add to the aquatic toxicity of the produced water. A study was conducted to evaluate the potential effect of production treatment chemicals on the toxicity of produced waters using the US EPA Seven-day Mysidopsis bahia Survival, Growth and Fecundity Test. Samples of produced water were collected and tested for toxicity from three platforms under normal operating conditions, followed by repeated sampling and testing after a 72-hour period in which treatment chemical usage was discontinued, to the degree possible. Significant reductions in produced water toxicity were observed for two of the three platforms tested following either cessation of treatment chemical usage, or by comparing the toxicity of samples collected upstream and downstream of the point of treatment chemical addition

  15. Chemical bonding analysis for solid-state systems using intrinsic oriented quasiatomic minimal-basis-set orbitals

    International Nuclear Information System (INIS)

    Yao, Y.X.; Wang, C.Z.; Ho, K.M.

    2010-01-01

    A chemical bonding scheme is presented for the analysis of solid-state systems. The scheme is based on the intrinsic oriented quasiatomic minimal-basis-set orbitals (IO-QUAMBOs) previously developed by Ivanic and Ruedenberg for molecular systems. In the solid-state scheme, IO-QUAMBOs are generated by a unitary transformation of the quasiatomic orbitals located at each site of the system with the criteria of maximizing the sum of the fourth power of interatomic orbital bond order. Possible bonding and antibonding characters are indicated by the single particle matrix elements, and can be further examined by the projected density of states. We demonstrate the method by applications to graphene and (6,0) zigzag carbon nanotube. The oriented-orbital scheme automatically describes the system in terms of sp 2 hybridization. The effect of curvature on the electronic structure of the zigzag carbon nanotube is also manifested in the deformation of the intrinsic oriented orbitals as well as a breaking of symmetry leading to nonzero single particle density matrix elements. In an additional study, the analysis is performed on the Al 3 V compound. The main covalent bonding characters are identified in a straightforward way without resorting to the symmetry analysis. Our method provides a general way for chemical bonding analysis of ab initio electronic structure calculations with any type of basis sets.

  16. Influence of chemical bonding of chlorides with aluminates in cement hidratation process on corrosion steel bars in concrete

    Directory of Open Access Journals (Sweden)

    Bikić Farzet H.

    2010-01-01

    Full Text Available The presence of chlorides in concrete is a permanent subject of research because they cause corrosion of steel bars. Chlorides added to the concrete during preparation, as accelerators of the bonding of cement minerals process, enter into reaction with aluminates, creating a phase known as chloroaluminate hydrates. In everyday conditions the product of chemical bonding between chlorides and aluminates is usually monochloridealuminate C3A·CaCl2·Hx, better known as Friedel's salt. In this paper, the influence of chemical bonding of chlorides with aluminates during the process of cement hydration on corrosion of steel bars in concrete was investigated. The process of chlorides bonding with aluminates yielding monochloride aluminate is monitored by XRD analyses. It was found that the amount of chlorides bonding with aluminates increases with an increase of temperature, and as a result, reduces the amount of 'free' chlorides in concrete. Potentiodynamic measurements have shown that increase in temperature of the heat treatment of working electrodes by chlorides leads to a reduction of steel bars corrosion as a result of either the increase of the monochloride-aluminate content or the decrease of free chlorides amount. Chlorides bound in chloroaluminate hydrates do not cause activation of steel bars corrosion in concrete. It was also proven that the increase of free chlorides concentration in the concrete leads to intensification of steel bars corrosion. This additionally approves that free chlorides are only the activators of process of steel bars corrosion in the concrete.

  17. Chemical Bonding of Transition-Metal Co13 Clusters with Graphene.

    Science.gov (United States)

    Alonso-Lanza, Tomás; Ayuela, Andrés; Aguilera-Granja, Faustino

    2015-12-01

    We carried out density functional calculations to study the adsorption of Co13 clusters on graphene. Several free isomers were deposited at different positions with respect to the hexagonal lattice nodes, allowing us to study even the hcp 2d isomer, which was recently obtained as the most stable one. Surprisingly, the Co13 clusters attached to graphene prefer icosahedron-like structures in which the low-lying isomer is much distorted; in such structures, they are linked with more bonds than those reported in previous works. For any isomer, the most stable position binds to graphene by the Co atoms that can lose electrons. We find that the charge transfer between graphene and the clusters is small enough to conclude that the Co-graphene binding is not ionic-like but chemical. Besides, the same order of stability among the different isomers on doped graphene is kept. These findings could also be of interest for magnetic clusters on graphenic nanostructures such as ribbons and nanotubes. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Chemical Bonding States of TiC Films before and after Hydrogen Ion Irradiation

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    TiC films deposited by rf magnetron sputtering followed by Ar+ ion bombardment were irradiated with a hydrogen ion beam. X-ray photoelectron spectroscopy (XPS) was used for characterization of the chemical bonding states of C and Ti elements of the TiC films before and after hydrogen ion irradiation, in order to understand the effect of hydrogen ion irradiation on the films and to study the mechanism of hydrogen resistance of TiC films. Conclusions can be drawn that ion bombardment at moderate energy can cause preferential physical sputtering of carbon atoms from the surface of low atomic number (Z) material. This means that ion beam bombardment leads to the formation of a non-stoichiometric composition of TiC on the surface.TiC films prepared by ion beam mixing have the more excellent characteristic of hydrogen resistance. One important cause, in addition to TiC itself, is that there are many vacant sites in TiC created by ion beam mixing.These defects can easily trap hydrogen and effectively enhance the effect of hydrogen resistance.

  19. Preparation and photocatalytic activity of chemically-bonded phosphate ceramics containing TiO2

    Science.gov (United States)

    Martins, Monize Aparecida; de Lima, Bruna de Oliveira; Ferreira, Leticia Patrício; Colonetti, Emerson; Feltrin, Jucilene; De Noni, Agenor

    2017-05-01

    Titanium dioxide was incorporated into chemically-bonded phosphate ceramic for use as photocatalytic inorganic coating. The coatings obtained were applied to unglazed ceramic tiles and cured at 350 °C. The surfaces were characterized by photocatalytic activity, determined in aqueous medium, based on the degradation of methylene blue dye. The effects of the percentage of TiO2 and the thickness of the layer on the photocatalytic efficiency were evaluated. The influence of the incorporation of TiO2 on the consolidation of the phosphate matrix coating was investigated using the wear resistance test. The crystalline phases of the coatings obtained were determined by XRD. The microstructure of the surfaces was analyzed by SEM. The thermal curing treatment did not cause a phase transition from anatase to rutile. An increase in the photocatalytic activity of the coating was observed with an increase in the TiO2 content. The dye degradation indices ranged from 14.9 to 44.0%. The photocatalytic efficiency was not correlated with the thickness of the coating layer deposited. The resistance to wear decreased with an increase in the TiO2 content. Comparison with a commercial photocatalytic ceramic coating indicated that there is a range of values for the TiO2 contents which offer potential for photocatalytic applications.

  20. An Investigation of Fiber Reinforced Chemically Bonded Phosphate Ceramic Composites at Room Temperature.

    Science.gov (United States)

    Ding, Zhu; Li, Yu-Yu; Lu, Can; Liu, Jian

    2018-05-21

    In this study, chemically bonded phosphate ceramic (CBPC) fiber reinforced composites were made at indoor temperatures. The mechanical properties and microstructure of the CBPC composites were studied. The CBPC matrix of aluminum phosphate binder, metakaolin, and magnesia with different Si/P ratios was prepared. The results show that when the Si/P ratio was 1.2, and magnesia content in the CBPC was 15%, CBPC reached its maximum flexural strength. The fiber reinforced CBPC composites were prepared by mixing short polyvinyl alcohol (PVA) fibers or unidirectional continuous carbon fiber sheets. Flexural strength and dynamic mechanical properties of the composites were determined, and the microstructures of specimens were analyzed by scanning electron micrography, X-ray diffraction, and micro X-ray computed tomography. The flexural performance of continuous carbon fiber reinforced CBPC composites was better than that of PVA fiber composites. The elastic modulus, loss modulus, and loss factor of the fiber composites were measured through dynamic mechanical analysis. The results showed that fiber reinforced CBPC composites are an inorganic polymer viscoelastic material with excellent damping properties. The reaction of magnesia and phosphate in the matrix of CBPC formed a different mineral, newberyite, which was beneficial to the development of the CBPC.

  1. Microstructure and chemical bond evolution of diamond-like carbon films machined by femtosecond laser

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jing; Wang, Chunhui [Science and Technology on Thermostructure Composite Materials Laboratory, Northwestern Polytechnical University, Xi’an 710072 (China); Liu, Yongsheng, E-mail: yongshengliu@nwpu.edu.cn [Science and Technology on Thermostructure Composite Materials Laboratory, Northwestern Polytechnical University, Xi’an 710072 (China); Cheng, Laifei [Science and Technology on Thermostructure Composite Materials Laboratory, Northwestern Polytechnical University, Xi’an 710072 (China); Li, Weinan [State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an 10068 (China); Zhang, Qing [Science and Technology on Thermostructure Composite Materials Laboratory, Northwestern Polytechnical University, Xi’an 710072 (China); Yang, Xiaojun [State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an 10068 (China)

    2015-06-15

    Highlights: • The machining depth was essentially proportional to the laser power. • The well patterned microgrooves and ripple structures with nanoparticles were formed distinctly in the channels. And the number of nanoparticles increased with the processing power as well. • It revealed a conversion from amorphous carbon to nanocrystalline graphite after laser treated with increasing laser power. • It showed that a great decrease of sp{sup 3}/sp{sup 2} after laser treatment. - Abstract: Femtosecond laser is of great interest for machining high melting point and hardness materials such as diamond-like carbon, SiC ceramic, et al. In present work, the microstructural and chemical bond evolution of diamond-like carbon films were investigated using electron microscopy and spectroscopy techniques after machined by diverse femtosecond laser power in air. The results showed the machining depth was essentially proportional to the laser power. The well patterned microgrooves and ripple structures with nanoparticles were formed distinctly in the channels. Considering the D and G Raman band parameters on the laser irradiation, it revealed a conversion from amorphous carbon to nanocrystalline graphite after laser treated with increasing laser power. X-ray photoelectron spectroscopy analysis showed a great decrease of sp{sup 3}/sp{sup 2} after laser treatment.

  2. Effect of chemical composition of Ni-Cr dental casting alloys on the bonding characterization between porcelain and metal.

    Science.gov (United States)

    Huang, H-H; Lin, M-C; Lee, T-H; Yang, H-W; Chen, F-L; Wu, S-C; Hsu, C-C

    2005-03-01

    The purpose of this study was to investigate the influence of chemical composition of Ni-Cr dental casting alloys on the bonding behaviour between porcelain and metal. A three-point bending test was used to measure the fracture load of alloy after porcelain firing. A scanning electron microscope, accompanied by an energy dispersion spectrometer, was used to analyse the morphology and chemical composition of the fracture surface. An X-ray photoelectron spectrometer and glow discharge spectrometer were used to identify the structure and cross-sectional chemical composition, respectively, of oxide layers on Ni-Cr alloys after heat treatment at 990 degrees C for 5 min. Results showed that the oxide layers formed on all Ni-Cr alloys contained mainly Cr2O3, NiO, and trace MoO3. The Ni-Cr alloy with a higher Cr content had a thicker oxide layer, as well as a weaker bonding behaviour of porcelain/metal interface. The presence of Al (as Al2O3) and Be (as BeO) on the oxide layer suppressed the growth of the oxide layer, leading to a better porcelain/metal bonding behaviour. However, the presence of a small amount of Ti (as TiO2) on the oxide layer did not have any influence on the bonding behaviour. The fracture propagated along the interface between the opaque porcelain and metal, and exhibited an adhesive type of fracture morphology.

  3. Role of the chemical bonding for the time-dependent electron transport through an interacting quantum dot

    KAUST Repository

    Goker, Ali

    2011-06-01

    A combination of ab initio and many-body calculations is utilized to determine the effects of the bonding in Au electrodes on the time dependent current through a quantum dot suddenly shifted into the Kondo regime by a gate voltage. For an asymmetrically coupled system the instantaneous conductance exhibits fluctuations. The frequencies of the fluctuations turn out to be proportional to the energetic separation between the dominating peaks in the density of states and the Fermi level. The chemical bonding in the electrodes, thus, drastically alters the transient current, which can be accessed by ultrafast pump-probe techniques. © 2011 Elsevier B.V. All rights reserved.

  4. Role of the chemical bonding for the time-dependent electron transport through an interacting quantum dot

    KAUST Repository

    Goker, Ali; Zhu, Zhiyong; Manchon, Aurelien; Schwingenschlö gl, Udo

    2011-01-01

    A combination of ab initio and many-body calculations is utilized to determine the effects of the bonding in Au electrodes on the time dependent current through a quantum dot suddenly shifted into the Kondo regime by a gate voltage. For an asymmetrically coupled system the instantaneous conductance exhibits fluctuations. The frequencies of the fluctuations turn out to be proportional to the energetic separation between the dominating peaks in the density of states and the Fermi level. The chemical bonding in the electrodes, thus, drastically alters the transient current, which can be accessed by ultrafast pump-probe techniques. © 2011 Elsevier B.V. All rights reserved.

  5. Chemical origin of blue- and redshifted hydrogen bonds: intramolecular hyperconjugation and its coupling with intermolecular hyperconjugation.

    Science.gov (United States)

    Li, An Yong

    2007-04-21

    Upon formation of a H bond Y...H-XZ, intramolecular hyperconjugation n(Z)-->sigma*(X-H) of the proton donor plays a key role in red- and blueshift characters of H bonds and must be introduced in the concepts of hyperconjugation and rehybridization. Intermolecular hyperconjugation transfers electron density from Y to sigma*(X-H) and causes elongation and stretch frequency redshift of the X-H bond; intramolecular hyperconjugation couples with intermolecular hyperconjugation and can adjust electron density in sigma*(X-H); rehybridization causes contraction and stretch frequency blueshift of the X-H bond on complexation. The three factors--intra- and intermolecular hyperconjugations and rehybridization--determine commonly red- or blueshift of the formed H bond. A proton donor that has strong intramolecular hyperconjugation often forms blueshifted H bonds.

  6. Control of chemical bonding of the ZnO surface grown by molecular beam epitaxy

    International Nuclear Information System (INIS)

    Ogata, K.; Komuro, T.; Hama, K.; Koike, K.; Sasa, S.; Inoue, M.; Yano, M.

    2004-01-01

    Toward the fabrication of enzyme modified field effect transistors (EnFETs) as one of organic/inorganic hybridized structures, surface bonding of the ZnO grown by molecular beam epitaxy was controlled by ex situ treatments. Angle resolved X-ray photoelectron spectroscopy (XPS) measurement revealed that O-H bonds exist at the surface of ZnO. It was found that the number of O-H bond could be changed with reversibility using plasma and thermal treatments

  7. A Simple Visualization of Double Bond Properties: Chemical Reactivity and UV Fluorescence

    Science.gov (United States)

    Grayson, Scott M.

    2012-01-01

    A simple, easily visualized thin-layer chromatography (TLC) staining experiment is presented that highlights the difference in reactivity between aromatic double bonds and nonaromatic double bonds. Although the stability of aromatic systems is a major theme in organic chemistry, the concept is rarely reinforced "visually" in the undergraduate…

  8. Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory

    DEFF Research Database (Denmark)

    Moltved, Klaus A.d; Kepp, Kasper P.

    2018-01-01

    Despite their vast importance to inorganic chemistry, materials science and catalysis, the accuracy of modelling the formation or cleavage of metal-ligand (M-L) bonds depends greatly on the chosen functional and the type of bond in a way that is not systematically understood. In order to approach...

  9. Iron-phosphate-based chemically bonded phosphate ceramics for mixed waste stabilization

    International Nuclear Information System (INIS)

    Wagh, A.S.; Jeong, S.Y.; Singh, D.

    1997-01-01

    In an effort to develop chemically bonded phosphate ceramics for mixed waste stabilization, a collaborative project to develop iron-phosphate based ceramics has been initiated between Argonne National Laboratory and the V. G. Khlopin Radium Institute in St. Petersburg, Russia. The starter powders are oxides of iron that are generated as inexpensive byproduct materials in the iron and steel industry. They contain iron oxides as a mixture of magnetite (Fe 3 O 4 ) and haematite (Fe 2 O 3 ). In this initial phase of this project, both of these compounds were investigated independently. Each was reacted with phosphoric acid solution to form iron phosphate ceramics. In the case of magnetite, the reaction was rapid. Adding ash as the waste component containing hazardous contaminants resulted in a dense and hard ceramic rich in glassy phase. On the other hand, the reaction of phosphoric acid solution with a mixture of haematite and ash waste contaminated with cesium and americium was too slow. Samples had to be molded under pressure. They were cured for 2-3 weeks and then hardened by heating at 350 degrees C for 3 h. The resulting ceramics in both cases were subjected to physical tests for measurement of density, open porosity, compression strength, phase analyses using X-ray diffraction and differential thermal analysis, and leaching tests using toxicity characteristic leaching procedure (TCLP) and ANS 16.1 with 7 days of leaching. Using the preliminary information obtained from these tests, we evaluated these materials for stabilization of Department of Energy's mixed waste streams

  10. Chemical bonding and magnetic properties of gadolinium (Gd) substituted cobalt ferrite

    International Nuclear Information System (INIS)

    Puli, Venkata Sreenivas; Adireddy, Shiva; Ramana, C.V.

    2015-01-01

    Graphical abstract: Room temperature Raman spectra of CoFe 2−x Gd x O 4 (CFGO, x = 0.0–0.3) compounds as a function of wavenumber (cm −1 ). - Highlights: • Gd substituted ferrites were synthesized under controlled concentration. • Gd ion induced lattice dynamical changes are significant. • Enhanced magnetization is observed upon Gd-incorporation in cobalt ferrite. • A correlation between lattice dynamics and magnetic properties is established. - Abstract: Polycrystalline gadolinium (Gd) substituted cobalt ferrites (CoFe 2−x Gd x O 4 ; x = 0–0.3, referred to CFGO) ceramics have been synthesized by solid state reaction method. Chemical bonding, crystal structure and magnetic properties of CFGO compounds have been evaluated as a function of Gd-content. X-ray diffraction (XRD) and Raman spectroscopic analyses confirmed the formation of inverse spinel cubic structure. However, a secondary ortho-ferrite phase (GdFeO 3 ) nucleates for higher values of Gd-content. A considerable increase in the saturation magnetization has been observed upon the initial substitution of Gd (x = 0.1). The saturation magnetization drastically decreases at higher Gd content (x ⩾ 0.3). No contribution from ortho-ferrite GdFeO 3 phase is noted to the magnetic properties. The increase in the magnetic saturation magnetization is attributed to the higher magnetic moment of Gd 3+ (4f 7 ) residing in octahedral sites is higher when compared to that of Fe 3+ (3d 5 ) and as well due to the migration of Co 2+ (3d 7 ) ions from the octahedral to the tetrahedral sites with a magnetic moment aligned anti-parallel to those of rare earth (RE 3+ ) ions in the spinel lattice. Increase in coercivity with increase in Gd 3+ is content is attributed to magnetic anisotropy in the ceramics

  11. Estimation of strength in different extra Watson-Crick hydrogen bonds in DNA double helices through quantum chemical studies.

    Science.gov (United States)

    Bandyopadhyay, D; Bhattacharyya, D

    2006-10-15

    It was shown earlier, from database analysis, model building studies, and molecular dynamics simulations that formation of cross-strand bifurcated or Extra Watson-Crick hydrogen (EWC) bonds between successive base pairs may lead to extra rigidity to DNA double helices of certain sequences. The strengths of these hydrogen bonds are debatable, however, as they do not have standard linear geometry criterion. We have therefore carried out detailed ab initio quantum chemical studies using RHF/6-31G(2d,2p) and B3LYP/6-31G(2p,2d) basis sets to determine strengths of several bent hydrogen bonds with different donor and acceptors. Interaction energy calculations, corrected for the basis set superposition errors, suggest that N-H...O type bent EWC hydrogen bonds are possible along same strands or across the strands between successive base pairs, leading to significant stability (ca. 4-9 kcal/mol). The N-H...N and C-H...O type interactions, however, are not so stabilizing. Hence, consideration of EWC N-H...O H-bonds can lead to a better understanding of DNA sequence directed structural features. Copyright (c) 2006 Wiley Periodicals, Inc.

  12. The development of learning materials based on core model to improve students’ learning outcomes in topic of Chemical Bonding

    Science.gov (United States)

    Avianti, R.; Suyatno; Sugiarto, B.

    2018-04-01

    This study aims to create an appropriate learning material based on CORE (Connecting, Organizing, Reflecting, Extending) model to improve students’ learning achievement in Chemical Bonding Topic. This study used 4-D models as research design and one group pretest-posttest as design of the material treatment. The subject of the study was teaching materials based on CORE model, conducted on 30 students of Science class grade 10. The collecting data process involved some techniques such as validation, observation, test, and questionnaire. The findings were that: (1) all the contents were valid, (2) the practicality and the effectiveness of all the contents were good. The conclusion of this research was that the CORE model is appropriate to improve students’ learning outcomes for studying Chemical Bonding.

  13. The Load and Time Dependence of Chemical Bonding-Induced Frictional Ageing of Silica at the Nanoscale

    Science.gov (United States)

    Tian, K.; Gosvami, N. N.; Goldsby, D. L.; Carpick, R. W.

    2015-12-01

    Rate and state friction (RSF) laws are empirical relationships that describe the frictional behavior of rocks and other materials in experiments, and reproduce a variety of observed natural behavior when employed in earthquake models. A pervasive observation from rock friction experiments is the linear increase of static friction with the log of contact time, or 'ageing'. Ageing is usually attributed to an increase in real area of contact associated with asperity creep. However, recent atomic force microscopy (AFM) experiments demonstrate that ageing of nanoscale silica-silica contacts is due to progressive formation of interfacial chemical bonds in the absence of plastic deformation, in a manner consistent with the multi-contact ageing behavior of rocks [Li et al., 2011]. To further investigate chemical bonding-induced ageing, we explored the influence of normal load (and thus contact normal stress) and contact time on ageing. Experiments that mimic slide-hold-slide rock friction experiments were conducted in the AFM for contact loads and hold times ranging from 23 to 393 nN and 0.1 to 100 s, respectively, all in humid air (~50% RH) at room temperature. Experiments were conducted by sequentially sliding the AFM tip on the sample at a velocity V of 0.5 μm/s, setting V to zero and holding the tip stationary for a given time, and finally resuming sliding at 0.5 μm/s to yield a peak value of friction followed by a drop to the sliding friction value. Chemical bonding-induced ageing, as measured by the peak friction minus the sliding friction, increases approximately linearly with the product of normal load and the log of the hold time. Theoretical studies of the roles of reaction energy barriers in nanoscale ageing indicate that frictional ageing depends on the total number of reaction sites and the hold time [Liu & Szlufarska, 2012]. We combine chemical kinetics analyses with contact mechanics models to explain our results, and develop a new approach for curve

  14. 15 CFR 714.1 - Annual declaration requirements for plant sites that produce a Schedule 3 chemical in excess of...

    Science.gov (United States)

    2010-01-01

    ... plant sites that produce a Schedule 3 chemical in excess of 30 metric tons. 714.1 Section 714.1 Commerce... SCHEDULE 3 CHEMICALS § 714.1 Annual declaration requirements for plant sites that produce a Schedule 3... in the production of a chemical in any units within the same plant through chemical reaction...

  15. Chemical structure and antioxidant activity of a new exopolysaccharide produced from Micrococcus luteus

    Directory of Open Access Journals (Sweden)

    Mohsen Mohamed Selim Asker

    2014-12-01

    Full Text Available An exopolysaccharide (EPS reaching a maximum of 13 g/L was isolated from Micrococcus luteus by ethanol precipitation. The crude EPS was purified by chromatography on DEAE-cellulose and Sephacryl S-200, affording a polysaccharide active fraction (AEP with a molecular weight of ∼137 kDa. AEP was investigated by a combination of chemical and chromatographic methods including FTIR, HPLC, periodate oxidation, methylation and GC–MS. Data obtained indicated that AEP was composed of mannose, arabinose, glucose and glucuronic acid in a molar ratio of 3.6:2.7:2.1:1.0, respectively. The main backbone consists of mannose units linked with (1→6-glycosidic bonds and arabinose units linked with (1→5-glycosidic bonds. There is a side chain consisting of mannose units linked with (1→6-glycosidic bonds at C3, when all glucose and most of glucuronic acid are found in the side chain. The in vitro antioxidant assay showed that AEP possesses DPPH radical-scavenging activity, with an EC50 value of 180 μg/mL.

  16. Leaching properties and chemical compositions of calcines produced at the Idaho Chemical Processing Plant

    International Nuclear Information System (INIS)

    Staples, B.A.; Paige, B.E.; Rhodes, D.W.; Wilding, M.W.

    1980-01-01

    No significant chemical differences were determined between retrieved and fresh calcine based on chemical and spectrochemical analyses. Little can be derived from the amounts of the radioisotopes present in the retrieved calcine samples other than the ratios of strontium-90 to cesium-137 are typical of aged fission product. The variations in concentrations of radionuclides within the composite samples of each bin also reflect the differences in compositions of waste solutions calcined. In general the leaching characteristics of both calcines by distilled water are similar. In both materials the radionuclides of cesium and strontium were selectively leached at significant rates, although cesium leached much more completely from the alumina calcine than from the zirconia calcine. Cesium and strontium are probably contained in both calcines as nitrate salts and also as fluoride salts in zirconia calcine, all of which are at least slightly soluble in water. Radionuclides of cerium, ruthenium, and plutonium in both calcines were highly resistant to leaching and leached at rates similar to or less than those of the matrix elements. These elements exist as polyvalent metal ions in the waste solutions before calcination and they probably form insoluble oxides and fluorides in the calcine. The relatively slow leaching of nitrate ion from zirconia calcine and radiocesium from both calcines suggests that the calcine matrix in some manner prevents complete or immediate contact of the soluble ions with water. Whether radiostrontium forms slightly fluoride salts or forms nitrate salts which are protected in the same manner as radiocesium is unknown. Nevertheless, selective leaching of cesium and strontim is retarded in some manner by the calcine matrix

  17. Chemical bonding and magnetic properties of gadolinium (Gd) substituted cobalt ferrite

    Energy Technology Data Exchange (ETDEWEB)

    Puli, Venkata Sreenivas, E-mail: vspuli@utep.edu [Department of Mechanical Engineering, University of Texas, El Paso, TX 79968 (United States); Adireddy, Shiva [Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118 (United States); Ramana, C.V. [Department of Mechanical Engineering, University of Texas, El Paso, TX 79968 (United States)

    2015-09-25

    Graphical abstract: Room temperature Raman spectra of CoFe{sub 2−x}Gd{sub x}O{sub 4} (CFGO, x = 0.0–0.3) compounds as a function of wavenumber (cm{sup −1}). - Highlights: • Gd substituted ferrites were synthesized under controlled concentration. • Gd ion induced lattice dynamical changes are significant. • Enhanced magnetization is observed upon Gd-incorporation in cobalt ferrite. • A correlation between lattice dynamics and magnetic properties is established. - Abstract: Polycrystalline gadolinium (Gd) substituted cobalt ferrites (CoFe{sub 2−x}Gd{sub x}O{sub 4}; x = 0–0.3, referred to CFGO) ceramics have been synthesized by solid state reaction method. Chemical bonding, crystal structure and magnetic properties of CFGO compounds have been evaluated as a function of Gd-content. X-ray diffraction (XRD) and Raman spectroscopic analyses confirmed the formation of inverse spinel cubic structure. However, a secondary ortho-ferrite phase (GdFeO{sub 3}) nucleates for higher values of Gd-content. A considerable increase in the saturation magnetization has been observed upon the initial substitution of Gd (x = 0.1). The saturation magnetization drastically decreases at higher Gd content (x ⩾ 0.3). No contribution from ortho-ferrite GdFeO{sub 3} phase is noted to the magnetic properties. The increase in the magnetic saturation magnetization is attributed to the higher magnetic moment of Gd{sup 3+} (4f{sup 7}) residing in octahedral sites is higher when compared to that of Fe{sup 3+} (3d{sup 5}) and as well due to the migration of Co{sup 2+} (3d{sup 7}) ions from the octahedral to the tetrahedral sites with a magnetic moment aligned anti-parallel to those of rare earth (RE{sup 3+}) ions in the spinel lattice. Increase in coercivity with increase in Gd{sup 3+} is content is attributed to magnetic anisotropy in the ceramics.

  18. Engineering cell factories for producing building block chemicals for bio-polymer synthesis

    OpenAIRE

    Tsuge, Yota; Kawaguchi, Hideo; Sasaki, Kengo; Kondo, Akihiko

    2016-01-01

    Synthetic polymers are widely used in daily life. Due to increasing environmental concerns related to global warming and the depletion of oil reserves, the development of microbial-based fermentation processes for the production of polymer building block chemicals from renewable resources is desirable to replace current petroleum-based methods. To this end, strains that efficiently produce the target chemicals at high yields and productivity are needed. Recent advances in metabolic engineerin...

  19. Variability of chemical analysis of reinforcing bar produced in Saudi Arabia

    Science.gov (United States)

    Salman, A.; Djavanroodi, F.

    2018-04-01

    In view of the importance and demanding roles of steel rebar’s in the reinforced concrete structures, accurate information on the properties of the steels is important at the design stage. In the steelmaking process, production variations in chemical composition are unavoidable. The aim of this work is to study the variability of the chemical composition of reinforcing steel produced throughout the Saudi Arabia and asses the quality of steel rebar’s acoording to ASTM A615. 68 samples of ASTM A615 Grade 60 from different manufacturers were collected and tested using the Spectrometer test to obtain Chemical Compositions. EasyFit (5.6) software is utilized to conducted statistical analysis. Chemical compositions distributions and, control charts are generated for the compositions. Results showed that some compositions are above the upper line of the control chart. Finally, the analyses show that less than 3% of the steel failed to meet minimum ASTM standards for chemical composition.

  20. Attracting predators without falling prey: chemical camouflage protects honeydew-producing treehoppers from ant predation.

    Science.gov (United States)

    Silveira, Henrique C P; Oliveira, Paulo S; Trigo, José R

    2010-02-01

    Predaceous ants are dominant organisms on foliage and represent a constant threat to herbivorous insects. The honeydew of sap-feeding hemipterans has been suggested to appease aggressive ants, which then begin tending activities. Here, we manipulated the cuticular chemical profiles of freeze-dried insect prey to show that chemical background matching with the host plant protects Guayaquila xiphias treehoppers against predaceous Camponotus crassus ants, regardless of honeydew supply. Ant predation is increased when treehoppers are transferred to a nonhost plant with which they have low chemical similarity. Palatable moth larvae manipulated to match the chemical background of Guayaquila's host plant attracted lower numbers of predatory ants than unchanged controls. Although aggressive tending ants can protect honeydew-producing hemipterans from natural enemies, they may prey on the trophobionts under shortage of alternative food resources. Thus chemical camouflage in G. xiphias allows the trophobiont to attract predaceous bodyguards at reduced risk of falling prey itself.

  1. New sol–gel refractory coatings on chemically-bonded sand cores for foundry applications to improve casting surface quality

    DEFF Research Database (Denmark)

    Nwaogu, Ugochukwu Chibuzoh; Poulsen, T.; Stage, R.K.

    2011-01-01

    Foundry refractory coatings protect bonded sand cores and moulds from producing defective castings during the casting process by providing a barrier between the core and the liquid metal. In this study, new sol–gel refractory coating on phenolic urethane cold box (PUCB) core was examined. The coa......Foundry refractory coatings protect bonded sand cores and moulds from producing defective castings during the casting process by providing a barrier between the core and the liquid metal. In this study, new sol–gel refractory coating on phenolic urethane cold box (PUCB) core was examined......–gel coated cores have better surface quality than those from uncoated cores and comparable surface quality with the commercial coatings. Therefore, the new sol–gel coating has a potential application in the foundry industry for improving the surface finish of castings thereby reducing the cost of fettling...

  2. Chemical activation of molecules by metals: Experimental studies of electron distributions and bonding

    International Nuclear Information System (INIS)

    Lichienberger, D.L.

    1990-10-01

    This quarter has witnessed further progress both in our experimental methods of photoelectron spectroscopy and in our understanding the fundamental relationships between ionization energies and the chemistry of transition metal species. Progress continues on the new gas phase photoelectron spectrometer that combine improved capabilities for HeI/HeII UPS, XPS, and Auger investigations of organometallic molecules. Several measurements have been accomplished this year that were not possible previously. We have published the formal relationship between measured molecular ionization energies and thermodynamic bond dissociation energies, and applied the relationships to homonuclear and heteronuclear diatomic molecules, multiple bonds, and metal-ligand bonds. Studies of C-H bond activation have continued with examination of different degrees of Si-H bond addition to metals. the electronic effects of intermolecular interactions have been observed by comparing the ionizations of metal complexes in the gas phase with the ionizations of monolayer solid organometallic films prepared in ultra-high vacuum. The orientations of the molecules have been determined by scanning tunneling microscopy. Especially interesting has been the recent application of these techniques to the characterization of the soccer-ball shaped C 60 molecule, buckminsterfullerene. Studies of the following complexes are described : Fe, Os, Nb, Mo, Rh, Re, Al, and Mn. 19 refs

  3. The electrical properties of low pressure chemical vapor deposition Ga doped ZnO thin films depending on chemical bonding configuration

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Hanearl [School of Electrical and Electronic Engineering, Yonsei University, 50 Yonsei-ro, Seodaemun-gu, Seoul 120-749 (Korea, Republic of); Kim, Doyoung [School of Electrical and Electronic Engineering, Ulsan College, 57 Daehak-ro, Nam-gu, Ulsan 680-749 (Korea, Republic of); Kim, Hyungjun, E-mail: hyungjun@yonsei.ac.kr [School of Electrical and Electronic Engineering, Yonsei University, 50 Yonsei-ro, Seodaemun-gu, Seoul 120-749 (Korea, Republic of)

    2014-04-01

    Highlights: • Undoped and Ga doped ZnO thin films were deposited using DEZ and TMGa. • Effects of Ga doping using TMGa in Ga doped ZnO were investigated. • Degraded properties from excessive doping were analyzed using chemical bondings. - Abstract: The electrical and chemical properties of low pressure chemical vapor deposition (LP-CVD) Ga doped ZnO (ZnO:Ga) films were systematically investigated using Hall measurement and X-ray photoemission spectroscopy (XPS). Diethylzinc (DEZ) and O{sub 2} gas were used as precursor and reactant gas, respectively, and trimethyl gallium (TMGa) was used as a Ga doping source. Initially, the electrical properties of undoped LP-CVD ZnO films depending on the partial pressure of DEZ and O{sub 2} ratio were investigated using X-ray diffraction (XRD) by changing partial pressure of DEZ from 40 to 140 mTorr and that of O{sub 2} from 40 to 80 mTorr. The resistivity was reduced by Ga doping from 7.24 × 10{sup −3} Ω cm for undoped ZnO to 2.05 × 10{sup −3} Ω cm for Ga doped ZnO at the TMG pressure of 8 mTorr. The change of electric properties of Ga doped ZnO with varying the amount of Ga dopants was systematically discussed based on the structural crystallinity and chemical bonding configuration, analyzed by XRD and XPS, respectively.

  4. Mechanical, electronic, chemical bonding and optical properties of cubic BaHfO3: First-principles calculations

    International Nuclear Information System (INIS)

    Liu Qijun; Liu Zhengtang; Feng Liping; Tian Hao

    2010-01-01

    We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural parameters, mechanical, electronic, chemical bonding and optical properties of cubic BaHfO 3 . The calculated lattice parameter and independent elastic constants are in good agreement with previous theoretical and experimental work. The bulk, shear and Young's modulus, Poisson coefficient, compressibility and Lame constants are obtained using Voigt-Reuss-Hill method and the Debye temperature is estimated using Debye-Grueneisen model, which are consistent with previous results. Electronic and chemical bonding properties have been studied from the calculations of band structure, density of states and charge densities. Furthermore, in order to clarify the mechanism of optical transitions of cubic BaHfO 3 , the complex dielectric function, refractive index, extinction coefficient, reflectivity, absorption efficient, loss function and complex conductivity function are calculated. Then, we have explained the origins of spectral peaks on the basis of the theory of crystal-field and molecular-orbital bonding.

  5. Anisotropic electrical conduction and reduction in dangling-bond density for polycrystalline Si films prepared by catalytic chemical vapor deposition

    Science.gov (United States)

    Niikura, Chisato; Masuda, Atsushi; Matsumura, Hideki

    1999-07-01

    Polycrystalline Si (poly-Si) films with high crystalline fraction and low dangling-bond density were prepared by catalytic chemical vapor deposition (Cat-CVD), often called hot-wire CVD. Directional anisotropy in electrical conduction, probably due to structural anisotropy, was observed for Cat-CVD poly-Si films. A novel method to separately characterize both crystalline and amorphous phases in poly-Si films using anisotropic electrical conduction was proposed. On the basis of results obtained by the proposed method and electron spin resonance measurements, reduction in dangling-bond density for Cat-CVD poly-Si films was achieved using the condition to make the quality of the included amorphous phase high. The properties of Cat-CVD poly-Si films are found to be promising in solar-cell applications.

  6. Electronic parameters of Sr2M2O7 (M = V, Nb, Ta) and Sr-O chemical bonding

    DEFF Research Database (Denmark)

    Atuchin, Victor V.; Grivel, Jean-Claude; Zhang, Zhaoming

    2010-01-01

    XPS measurements were carried out on Sr2Nb2O7 and Sr2Ta2O7 powder samples, which were synthesized using standard solid state method. The binding energy differences between the O 1s and cation core level, Δ(O-Sr) = BE(O 1s) - BE(Sr 3d5/2), was used to characterize the valence electron transfer...... on the formation of the Sr-O bonds. The chemical bonding effects were considered on the basis of our XPS results for Sr2Nb2O7 and Sr2Ta2O7 and the previously published structural and XPS data for other Sr-oxide compounds. A new empirical relationship between Δ(O-Sr) and L(Sr-O) was obtained. Possible applications...

  7. Interfacial chemical bonding state and band alignment of CaF2/hydrogen-terminated diamond heterojunction

    International Nuclear Information System (INIS)

    Liu, J. W.; Liao, M. Y.; Cheng, S. H.; Imura, M.; Koide, Y.

    2013-01-01

    CaF 2 films are deposited on hydrogen-terminated diamond (H-diamond) by a radio-frequency sputter-deposition technique at room temperature. Interfacial chemical bonding state and band alignment of CaF 2 /H-diamond heterojunction are investigated by X-ray photoelectron spectroscopy. It is confirmed that there are only C-Ca bonds at the CaF 2 /H-diamond heterointerface. Valence and conductance band offsets of the CaF 2 /H-diamond heterojunciton are determined to be 3.7 ± 0.2 and 0.3 ± 0.2 eV, respectively. It shows a type I straddling band configuration. The large valence band offset suggests advantage of the CaF 2 /H-diamond heterojunciton for the development of high power and high frequency field effect transistors.

  8. Engineering cell factories for producing building block chemicals for bio-polymer synthesis.

    Science.gov (United States)

    Tsuge, Yota; Kawaguchi, Hideo; Sasaki, Kengo; Kondo, Akihiko

    2016-01-21

    Synthetic polymers are widely used in daily life. Due to increasing environmental concerns related to global warming and the depletion of oil reserves, the development of microbial-based fermentation processes for the production of polymer building block chemicals from renewable resources is desirable to replace current petroleum-based methods. To this end, strains that efficiently produce the target chemicals at high yields and productivity are needed. Recent advances in metabolic engineering have enabled the biosynthesis of polymer compounds at high yield and productivities by governing the carbon flux towards the target chemicals. Using these methods, microbial strains have been engineered to produce monomer chemicals for replacing traditional petroleum-derived aliphatic polymers. These developments also raise the possibility of microbial production of aromatic chemicals for synthesizing high-performance polymers with desirable properties, such as ultraviolet absorbance, high thermal resistance, and mechanical strength. In the present review, we summarize recent progress in metabolic engineering approaches to optimize microbial strains for producing building blocks to synthesize aliphatic and high-performance aromatic polymers.

  9. Dispersibility and chemical bonds between multi-walled carbon nanotubes and poly(ether ether ketone) in nanocomposite fibers

    International Nuclear Information System (INIS)

    Yanmei, Jin; Haihui, Liu; Ning, Wang; Lichen, Hou; Xing-Xiang, Zhang

    2012-01-01

    A series of multi-walled carbon nanotubes (MWNTs)/poly(ether ether ketone)(PEEK) nanocomposite fibers were fabricated by mixing, melt extruding PEEK with different loadings and species of MWNTs, and melt-spun the blended chips. Nanocomposite fibers were heat-stretched and heat-treated. The morphology and dispersibility of MWNTs in nanocomposite fibers were observed using a field emission environmental scanning electron microscope (FESEM) and a transmission electron microscope (TEM). The thermal and crystallization behavior of nanocomposite fibers were characterized using differential scanning calorimetry (DSC) and an X-ray diffractometer (XRD). Mechanical properties were tested using a tensile strength tester. MWNTs tend to aggregate when the loading exceeds 0.8 wt%. Functional groups on MWNTs improve the hydrophobicity and the dispersibility of MWNTs in PEEK matrix. The enhancement of mechanical properties depends on the loading and species of functional groups. The most effectively reinforced effect is in the sequence, carboxylic MWNTs (MWNT–COOH) > hydroxyl MWNTs (MWNT–OH) > MWNTs, which can be explained by the strong hydrogen bonding and the affinity between MWNT–COOH and PEEK, MWNT–OH and PEEK, and possible formation of a chemical bond between MWNT–COOH and PEEK. A nanocomposite fiber with excellent mechanical property was fabricated using 0.8 wt% MWNT–COOH as filler. The Young's modulus is 1.7 GPa; and the stress is 648 MPa. -- Highlights: ► Functional groups on MWNTs improve their hydrophobility and dispersability. ► Mechanical properties depend on the content and species of the functional groups. ► The reinforced effect is in the sequence, carboxylic MWNTs > hydroxyl MWNTs > MWNTs. ► The strength behavior was result of hydrogen bond, affinity and chemical bond. ► Dispersability of MWNTs in matrix was analyzed by calculating solubility parameter.

  10. Bonding Characteristics and Chemical Inertness of Zr–Si–N Coatings with a High Si Content in Glass Molding

    Directory of Open Access Journals (Sweden)

    Li-Chun Chang

    2018-05-01

    Full Text Available High-Si-content transition metal nitride coatings, which exhibited an X-ray amorphous phase, were proposed as protective coatings on glass molding dies. In a previous study, the Zr–Si–N coatings with Si contents of 24–30 at.% exhibited the hardness of Si3N4, which was higher than those of the middle-Si-content (19 at.% coatings. In this study, the bonding characteristics of the constituent elements of Zr–Si–N coatings were evaluated through X-ray photoelectron spectroscopy. Results indicated that the Zr 3d5/2 levels were 179.14–180.22 and 180.75–181.61 eV for the Zr–N bonds in ZrN and Zr3N4 compounds, respectively. Moreover, the percentage of Zr–N bond in the Zr3N4 compound increased with increasing Si content in the Zr–Si–N coatings. The Zr–N bond of Zr3N4 dominated when the Si content was >24 at.%. Therefore, high Si content can stabilize the Zr–N compound in the M3N4 bonding structure. Furthermore, the thermal stability and chemical inertness of Zr–Si–N coatings were evaluated by conducting thermal cycle annealing at 270 °C and 600 °C in a 15-ppm O2–N2 atmosphere. The results indicated that a Zr22Si29N49/Ti/WC assembly was suitable as a protective coating against SiO2–B2O3–BaO-based glass for 450 thermal cycles.

  11. Chemical Resistance of Ornamental Compound Stone Produced with Marble Waste and Unsaturated Polyester

    Science.gov (United States)

    Ribeiro, Carlos E. Gomes; Rodriguez, Rubén J. Sánchez; Vieira, Carlos M. Fontes

    Ornamental compound stone are produced by industry for decades, however, few published studies describe these materials. Brazil has many deposits of stone wastes and a big potential to produce these materials. This work aims to evaluate the chemical resistance of ornamental compound stones produced with marble waste and unsaturated polyester. An adaptation of Annex H of ABNT NBR 13818:97 standard, with reagents commonly used in household products, was used. The results were compared with those obtained for natural stone used in composite production.

  12. Chemical bond as a test of density-gradient expansions for kinetic and exchange energies

    International Nuclear Information System (INIS)

    Perdew, J.P.; Levy, M.; Painter, G.S.; Wei, S.; Lagowski, J.B.

    1988-01-01

    Errors in kinetic and exchange contributions to the molecular bonding energy are assessed for approximate density functionals by reference to near-exact Hartree-Fock values. From the molecular calculations of Allan et al. and of Lee and Ghosh, it is demonstrated that the density-gradient expansion does not accurately describe the noninteracting kinetic contribution to the bonding energy, even when this expansion is carried to fourth order and applied in its spin-density-functional form to accurate Hartree-Fock densities. In a related study, it is demonstrated that the overbinding of molecules such as N 2 and F 2 , which occurs in the local-spin-density (LSD) approximation for the exchange-correlation energy, is not attributable to errors in the self-consistent LSD densities. Contrary to expectations based upon the Gunnarsson-Jones nodality argument, it is found that the LSD approximation for the exchange energy can seriously overbind a molecule even when bonding does not create additional nodes in the occupied valence orbitals. LSD and exact values for the exchange contribution to the bonding energy are displayed and discussed for several molecules

  13. Evolution of the chemical bonding nature and electrode activity of indium selenide upon the composite formation with graphene nanosheets

    International Nuclear Information System (INIS)

    Oh, Seung Mi; Lee, Eunsil; Adpakpang, Kanyaporn; Patil, Sharad B.; Park, Mi Jin; Lim, Young Soo; Lee, Kyu Hyoung; Kim, Jong-Young; Hwang, Seong-Ju

    2015-01-01

    Graphical abstract: Display Omitted -- Highlights: • In 4 Se 2.85 @graphene nanocomposite is easily prepared by high energy mechanical milling process. • The bond covalency of In 4 Se 2.85 is notably changed upon the composite formation with graphene. • In 4 Se 2.85 @graphene nanocomposite shows promising anode performance for lithium ion battery. -- Abstract: Evolution of the chemical bonding nature and electrochemical activity of indium selenide upon the composite formation with carbon species is systematically investigated. Nanocomposites of In 4 Se 2.85 @graphene and In 4 Se 2.85 @carbon-black are synthesized via a solid state reaction between In and Se elements, and the following high energy mechanical milling of In 4 Se 2.85 with graphene and carbon-black, respectively. The high energy mechanical milling (HEMM) of In 4 Se 2.85 with carbon species gives rise to a decrease of particle size with a significant depression of the crystallinity of In 4 Se 2.85 phase. In contrast to the composite formation with carbon-black, that with graphene induces a notable decrease of (In−Se) bond covalency, underscoring significant chemical interaction between graphene and In 4 Se 2.85 . Both the nanocomposites of In 4 Se 2.85 @graphene and In 4 Se 2.85 @carbon-black show much better anode performance for lithium ion batteries with larger discharge capacity and better cyclability than does the pristine In 4 Se 2.85 material, indicating the beneficial effect of composite formation on the electrochemical activity of indium selenide. Between the present nanocomposites, the electrode performance of the In 4 Se 2.85 @graphene nanocomposite is superior to that of the In 4 Se 2.85 @carbon-black nanocomposite, which is attributable to the weakening of (In−Se) bonds upon the composite formation with graphene as well as to the better mixing between In 4 Se 2.85 and graphene. The present study clearly demonstrates that the composite formation with graphene has strong influence

  14. High-performance characteristics of the bonded magnets produced from the Sm2 Fe17 Nx powder stabilized by photo-induced zinc metal coatings

    International Nuclear Information System (INIS)

    Machida, K.; Izumi, H.; Shiomi, A.; Iguchi, M.; Adachi, G.

    1996-01-01

    Finely and uniformly ground powders of Sm 2 Fe 17 N x were stabilized by surface-coating with the zinc metal produced from Zn (C 2 H 5 ) 2 . The epoxy resin-bonded magnets produced from the Zn/Sm 2 Fe 17 N x composite powder provided high-performance permanent magnetic characteristics: (BH)max=∼ 176 kJm -3 . (author)

  15. Geometrical criteria versus quantum chemical criteria for assessment of intramolecular hydrogen bond (IMHB) interaction: A computational comparison into the effect of chlorine substitution on IMHB of salicylic acid in its lowest energy ground state conformer

    Energy Technology Data Exchange (ETDEWEB)

    Paul, Bijan Kumar [Department of Chemistry, University of Calcutta, 92 A.P.C. Road, Calcutta 700009 (India); Guchhait, Nikhil, E-mail: nikhil.guchhait@rediffmail.com [Department of Chemistry, University of Calcutta, 92 A.P.C. Road, Calcutta 700009 (India)

    2013-02-01

    Highlights: ► Intramolecular hydrogen bonding (IMHB) in salicylic acid and its chloro derivatives. ► A complex effect of +R and −I effect of chlorine substituents on IMHB energy. ► Interplay between IMHB energy and aromaticity. ► Directional nature of IMHB from quantum chemical assessment. ► Quantum chemical treatment vs. geometrical criteria to assess weak interaction. - Abstract: Density functional theory based computational study has been performed to characterize intramolecular hydrogen bonding (IMHB) interaction in a series of salicylic acid derivatives varying in chlorine substitution on the benzene ring. The molecular systems studied are salicylic acid, 5-chlorosalicylic acid, 3,5-dichlorosalicylic acid and 3,5,6-tricholorosalicylic acid. Major emphasis is rendered on the analysis of IMHB interaction by calculation of electron density ρ(r) and Laplacian ∇{sup 2}ρ(r) at the bond critical point using atoms-in-molecule theory. Topological features, energy densities based on ρ(r) through perturbing the intramolecular H-bond distances suggest that at equilibrium geometry the IMHB interaction develops certain characteristics typical of covalent interaction. The interplay between aromaticity and resonance-assisted hydrogen bonding (RAHB) is discussed using both geometrical and magnetic criteria as the descriptors of aromaticity. The optimized geometry features, molecular electrostatic potential map analysis are also found to produce a consensus view in relation with the formation of RAHB in these systems.

  16. Geometrical criteria versus quantum chemical criteria for assessment of intramolecular hydrogen bond (IMHB) interaction: A computational comparison into the effect of chlorine substitution on IMHB of salicylic acid in its lowest energy ground state conformer

    International Nuclear Information System (INIS)

    Paul, Bijan Kumar; Guchhait, Nikhil

    2013-01-01

    Highlights: ► Intramolecular hydrogen bonding (IMHB) in salicylic acid and its chloro derivatives. ► A complex effect of +R and −I effect of chlorine substituents on IMHB energy. ► Interplay between IMHB energy and aromaticity. ► Directional nature of IMHB from quantum chemical assessment. ► Quantum chemical treatment vs. geometrical criteria to assess weak interaction. - Abstract: Density functional theory based computational study has been performed to characterize intramolecular hydrogen bonding (IMHB) interaction in a series of salicylic acid derivatives varying in chlorine substitution on the benzene ring. The molecular systems studied are salicylic acid, 5-chlorosalicylic acid, 3,5-dichlorosalicylic acid and 3,5,6-tricholorosalicylic acid. Major emphasis is rendered on the analysis of IMHB interaction by calculation of electron density ρ(r) and Laplacian ∇ 2 ρ(r) at the bond critical point using atoms-in-molecule theory. Topological features, energy densities based on ρ(r) through perturbing the intramolecular H-bond distances suggest that at equilibrium geometry the IMHB interaction develops certain characteristics typical of covalent interaction. The interplay between aromaticity and resonance-assisted hydrogen bonding (RAHB) is discussed using both geometrical and magnetic criteria as the descriptors of aromaticity. The optimized geometry features, molecular electrostatic potential map analysis are also found to produce a consensus view in relation with the formation of RAHB in these systems

  17. High pressure stability analysis and chemical bonding of Ti1-xZrxN alloy: A first principle study

    International Nuclear Information System (INIS)

    Chauhan, Mamta; Gupta, Dinesh C.

    2016-01-01

    First-principles pseudo-potential calculations have been performed to analyze the stability of Ti 1-x Zr x N alloy under high pressures. The first order phase transition from B1 to B2 phase has been observed in this alloy at high pressure. The variation of lattice parameter with the change in concentration of Zr atom in Ti 1-x Zr x N is also reported in both the phases. The calculations for density of states have been performed to understand the alloying effects on chemical bonding of Ti-Zr-N alloy.

  18. Ti 2p and O 1s core levels and chemical bonding in titanium-bearing oxides

    International Nuclear Information System (INIS)

    Atuchin, Victor V.; Kesler, Valery G.; Pervukhina, Natalia V.; Zhang, Zhaoming

    2006-01-01

    A set of available experimental data on the binding energies of Ti 2p 3/2 and O 1s core levels in titanium-bearing oxides has been presented by using the binding energy difference (O 1s-Ti 2p 3/2 ) as a robust parameter to characterize these compounds. An empirical relationship between the (O 1s-Ti 2p 3/2 ) values measured with XPS and the mean chemical bond length L(Ti-O) in these crystals has been discussed for Ti 4+ -compounds

  19. Ti 2p and O 1s core levels and chemical bonding in titanium-bearing oxides

    Energy Technology Data Exchange (ETDEWEB)

    Atuchin, Victor V. [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090 (Russian Federation)]. E-mail: atuchin@thermo.isp.nsc.ru; Kesler, Valery G. [Technical Centre, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090 (Russian Federation); Pervukhina, Natalia V. [Laboratory of Crystal Chemistry, Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090 (Russian Federation); Zhang, Zhaoming [Australian Nuclear Science and Technology Organisation, PMB 1, Menai, NSW 2234 (Australia)

    2006-06-15

    A set of available experimental data on the binding energies of Ti 2p{sub 3/2} and O 1s core levels in titanium-bearing oxides has been presented by using the binding energy difference (O 1s-Ti 2p{sub 3/2}) as a robust parameter to characterize these compounds. An empirical relationship between the (O 1s-Ti 2p{sub 3/2}) values measured with XPS and the mean chemical bond length L(Ti-O) in these crystals has been discussed for Ti{sup 4+}-compounds.

  20. Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

    International Nuclear Information System (INIS)

    Klevets, Ivan; Bryk, Taras

    2014-01-01

    Electron-ion structure factors, calculated in ab initio molecular dynamics simulations, are reported for several binary liquids with different kinds of chemical bonding: metallic liquid alloy Bi–Pb, molten salt RbF, and liquid water. We derive analytical expressions for the long-wavelength asymptotes of the partial electron-ion structure factors of binary systems and show that the analytical results are in good agreement with the ab initio simulation data. The long-wavelength behaviour of the total charge structure factors for the three binary liquids is discussed

  1. Annihilation of positrons with the electrons of chemical bonds of the superconducting CuO-polyhedrons in the HTSC materials

    International Nuclear Information System (INIS)

    Arutyunov, N.Yu.; Trashchakov, V.Yu.

    1989-01-01

    Angular distribution parameters of annihilation photon pairs emitted from R-Ba 2 Cu 3 O 7-x (x≤0.2; R=Y, Nd, Lu) specimens after injection and subsequent annihilation of positrons in them. It is shown that annihilation of thermalized positrons proceeds advantageously with electrons of chemical bonds of O(4)-Cu(I)-O(I) polyhedrons in R-Ba-Cu-O oxides. In an orthorhombic phase positrons are mostly delocalized in rows of ordered stoichiometric vacancies. The result obtained provides to recommend the methods of positron diagnostics for studying parameters of electron state density in superconducting structural groups of high-temperature superconductors. 2 refs.; 1 fig

  2. Investigation of chemical bond characteristics, thermal expansion coefficients and bulk moduli of alpha-R2MoO6 and R2Mo2O7 (R = rare earths) by using a dielectric chemical bond method.

    Science.gov (United States)

    Li, Huaiyong; Zhang, Siyuan; Zhou, Shihong; Cao, Xueqiang

    2009-09-01

    Theoretical researches are performed on the alpha-R2MoO6 (R = Y, Gd, Tb Dy, Ho, Er, Tm and Yb) and pyrochlore-type R2Mo2O7 (R = Y, Nd, Sm, Gd, Tb and Dy) rare earth molybdates by using chemical bond theory of dielectric description. The chemical bonding characteristics and their relationship with thermal expansion property and compressibility are explored. The calculated values of linear thermal expansion coefficient (LTEC) and bulk modulus agree well with the available experimental values. The calculations reveal that the LTECs and the bulk moduli do have linear relationship with the ionic radii of the lanthanides: the LTEC decreases from 6.80 to 6.62 10(-6)/K and the bulk modulus increases from 141 to 154 GPa when R goes in the order Gd, Tb Dy, Ho, Er, Tm, and Yb in the alpha-R2MoO6 series; while in the R2Mo2O7 series, the LTEC ranges from 6.80 to 6.61 10(-6)/K and the bulk modulus ranges from 147 to 163 GPa when R varies in the order Nd, Sm, Gd, Tb and Dy. Copyright 2008 Wiley Periodicals, Inc.

  3. Controllable synthesis of silver and silver sulfide nanocrystals via selective cleavage of chemical bonds

    International Nuclear Information System (INIS)

    Tang Aiwei; Wang Yu; Ye Haihang; Zhou Chao; Yang Chunhe; Li Xu; Peng Hongshang; Zhang Fujun; Hou Yanbing; Teng Feng

    2013-01-01

    A one-step colloidal process has been adopted to prepare silver (Ag) and silver sulfide (Ag 2 S) nanocrystals, thus avoiding presynthesis of an organometallic precursor and the injection of a toxic phosphine agent. During the reaction, a layered intermediate compound is first formed, which then acts as a precursor, decomposing into the nanocrystals. The composition of the as-obtained products can be controlled by selective cleavage of S–C bonds or Ag–S bonds. Pure Ag 2 S nanocrystals can be obtained by directly heating silver acetate (Ag(OAc)) and n-dodecanethiol (DDT) at 200 ° C without any surfactant, and pure Ag nanocrystals can be synthesized successfully if the reaction temperature is reduced to 190 ° C and the amount of DDT is decreased to 1 ml in the presence of a non-coordinating organic solvent (1-octadecene, ODE). Otherwise, the mixture of Ag and Ag 2 S is obtained by directly heating Ag(OAc) in DDT by increasing the reaction temperature or in a mixture of DDT and ODE at 200 ° C. The formation mechanism has been discussed in detail in terms of selective S–C and Ag–S bond dissociation due to the nucleophilic attack of DDT and the lower bonding energy of Ag–S. Interestingly, some products can easily self-assemble into two- or three-dimensional (2D or 3D) highly ordered superlattice structures on a copper grid without any additional steps. The excess DDT plays a key role in the superlattice structure due to the bundling and interdigitation of the thiolate molecules adsorbed on the as-obtained nanocrystals. (paper)

  4. Intramolecular hydrogen bonding in N-salicylideneaniline: FT-IR spectrum and quantum chemical calculations

    Science.gov (United States)

    Moosavi-Tekyeh, Zainab; Dastani, Najmeh

    2015-12-01

    FT-IR and FT-Raman spectra of N-salicylideneaniline (SAn) and its deuterated analogue (D-SAn) are recorded, and the theoretical calculations are performed on their molecular structures and vibrational frequencies. The same calculations are performed for SAn in different solutions using the polarizable conductor continuum model (CPCM) method. Comparisons between the spectra obtained and the corresponding theoretical calculations are used to assign the vibrational frequencies for these compounds. The spectral behavior of SAn upon deuteration is also used to distinguish the positions of OH vibrational frequencies. The hydrogen bond strength of SAn is investigated by applying the atoms-in-molecules (AIM) theory, natural bond orbital (NBO) analysis, and geometry calculations. The harmonic vibrational frequencies of SAn are calculated at B3LYP and X3LYP levels of theory using 6-31G*, 6-311G**, and 6-311++G** basis sets. The AIM results support a medium hydrogen bonding in SAn. The observed νOH/νOD and γOH/γOD for SAn appear at 2940/2122 and 830/589 cm-1, respectively.

  5. HR-EELS study of hydrogen bonding configuration, chemical and thermal stability of detonation nanodiamond films

    Energy Technology Data Exchange (ETDEWEB)

    Michaelson, Sh.; Akhvlediani, R. [Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa 32000 (Israel); Petit, T.; Girard, H.A.; Arnault, J.C. [CEA, LIST, Diamond Sensors Laboratory, F-91191 Gif sur Yvette (France); Hoffman, A., E-mail: choffman@tx.technion.ac.il [Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa 32000 (Israel)

    2014-06-01

    Nano-diamond films composed of 3–10 nm grains prepared by the detonation method and deposited onto silicon substrates by drop-casting were examined by high resolution electron energy loss spectroscopy (HR-EELS), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) and secondary ion mass spectroscopy (SIMS). The impact of (i) ex-situ ambient annealing at 400 °C and (ii) ex-situ hydrogenation on hydrogen bonding and its thermal stability were examined. In order to clarify the changes in hydrogen bonding configuration detected on the different surfaces as a function of thermal annealing, in-situ hydrogenation by thermally activated atomic hydrogen was performed and examined. This study provides direct evidence that the exposure to ambient conditions and medium temperature ambient annealing have a pronounced effect on the hydrogen-carbon bonding configuration onto the nano-diamond surfaces. In-situ 1000 °C annealing results in irreversible changes of the film surface and partial nano-diamond silicidation.

  6. Relating mechanical properties and chemical bonding in an inorganic-organic framework material: a single-crystal nanoindentation study.

    Science.gov (United States)

    Tan, Jin Chong; Furman, Joshua D; Cheetham, Anthony K

    2009-10-14

    We report the application of nanoindentation and atomic force microscopy to establish the fundamental relationships between mechanical properties and chemical bonding in a dense inorganic-organic framework material: Ce(C(2)O(4))(HCO(2)), 1. Compound 1 is a mixed-ligand 3-D hybrid which crystallizes in an orthorhombic space group, in which its three basic building blocks, i.e. the inorganic metal-oxygen-metal (M-O-M) chains and the two organic bridging ligands, (oxalate and formate) are all oriented perpendicular to one another. This unique architecture enabled us to decouple the elastic and plastic mechanical responses along the three primary axes of a single crystal to understand the contribution associated with stiff vs compliant basic building blocks. The (001)-oriented facet that features rigid oxalate ligands down the c-axis exhibits the highest stiffness and hardness (E approximately 78 GPa and H approximately 4.6 GPa). In contrast, the (010)-oriented facet was found to be the most compliant and soft (E approximately 43 GPa and H approximately 3.9 GPa), since the formate ligand, which is the more compliant building block within this framework, constitutes the primary linkages down the b-axis. Notably, intermediate stiffness and hardness (E approximately 52 GPa and H approximately 4.1 GPa) were measured on the (100)-oriented planes. This can be attributed to the Ce-O-Ce chains that zigzag down the a-axis (Ce...Ce metal centers form an angle of approximately 132 degrees) and also the fact that the 9-coordinated CeO(9) polyhedra are expected to be geometrically more compliant. Our results present the first conclusive evidence that the crystal orientation dominated by inorganic chains is not necessarily more robust from the mechanical properties standpoint. Rigid organic bridging ligands (such as oxalate), on the other hand, can be used to produce greater stiffness and hardness properties in a chosen crystallographic orientation. This study demonstrates that

  7. Mechanical and Microstructure Study of Nickel-Based ODS Alloys Processed by Mechano-Chemical Bonding and Ball Milling

    Science.gov (United States)

    Amare, Belachew N.

    Due to the need to increase the efficiency of modern power plants, land-based gas turbines are designed to operate at high temperature creating harsh environments for structural materials. The elevated turbine inlet temperature directly affects the materials at the hottest sections, which includes combustion chamber, blades, and vanes. Therefore, the hottest sections should satisfy a number of material requirements such as high creep strength, ductility at low temperature, high temperature oxidation and corrosion resistance. Such requirements are nowadays satisfied by implementing superalloys coated by high temperature thermal barrier coating (TBC) systems to protect from high operating temperature required to obtain an increased efficiency. Oxide dispersive strengthened (ODS) alloys are being considered due to their high temperature creep strength, good oxidation and corrosion resistance for high temperature applications in advanced power plants. These alloys operating at high temperature are subjected to different loading systems such as thermal, mechanical, and thermo-mechanical combined loads at operation. Thus, it is critical to study the high temperature mechanical and microstructure properties of such alloys for their structural integrity. The primary objective of this research work is to investigate the mechanical and microstructure properties of nickel-based ODS alloys produced by combined mechano-chemical bonding (MCB) and ball milling subjected to high temperature oxidation, which are expected to be applied for high temperature turbine coating with micro-channel cooling system. Stiffness response and microstructure evaluation of such alloy systems was studied along with their oxidation mechanism and structural integrity through thermal cyclic exposure. Another objective is to analyze the heat transfer of ODS alloy coatings with micro-channel cooling system using finite element analysis (FEA) to determine their feasibility as a stand-alone structural

  8. Isotopic studies of trans- and cis-HOCO using rotational spectroscopy: Formation, chemical bonding, and molecular structures

    Energy Technology Data Exchange (ETDEWEB)

    McCarthy, Michael C., E-mail: mccarthy@cfa.harvard.edu; Martinez, Oscar; Crabtree, Kyle N.; Martin-Drumel, Marie-Aline [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, Massachusetts 02138, USA and School of Engineering and Applied Sciences, Harvard University, 29 Oxford Street, Cambridge, Massachusetts 02138 (United States); McGuire, Brett A. [National Radio Astronomy Observatory, Charlottesville, Virginia 22901 (United States); Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, Massachusetts 02138, USA and School of Engineering and Applied Sciences, Harvard University, 29 Oxford Street, Cambridge, Massachusetts 02138 (United States); Stanton, John F. [Department of Chemistry and Biochemistry, The University of Texas at Austin, 1 University Station A5300, Austin, Texas 78712-0165 (United States)

    2016-03-28

    HOCO is an important intermediate in combustion and atmospheric processes because the OH + CO → H + CO{sub 2} reaction represents the final step for the production of CO{sub 2} in hydrocarbon oxidation, and theoretical studies predict that this reaction proceeds via various intermediates, the most important being this radical. Isotopic investigations of trans- and cis-HOCO have been undertaken using Fourier transform microwave spectroscopy and millimeter-wave double resonance techniques in combination with a supersonic molecular beam discharge source to better understand the formation, chemical bonding, and molecular structures of this radical pair. We find that trans-HOCO can be produced almost equally well from either OH + CO or H + CO{sub 2} in our discharge source, but cis-HOCO appears to be roughly two times more abundant when starting from H + CO{sub 2}. Using isotopically labelled precursors, the OH + C{sup 18}O reaction predominately yields HOC{sup 18}O for both isomers, but H{sup 18}OCO is observed as well, typically at the level of 10%-20% that of HOC{sup 18}O; the opposite propensity is found for the {sup 18}OH + CO reaction. DO + C{sup 18}O yields similar ratios between DOC{sup 18}O and D{sup 18}OCO as those found for OH + C{sup 18}O, suggesting that some fraction of HOCO (or DOCO) may be formed from the back-reaction H + CO{sub 2}, which, at the high pressure of our gas expansion, can readily occur. The large {sup 13}C Fermi-contact term (a{sub F}) for trans- and cis-HO{sup 13}CO implicates significant unpaired electronic density in a σ-type orbital at the carbon atom, in good agreement with theoretical predictions. By correcting the experimental rotational constants for zero-point vibration motion calculated theoretically using second-order vibrational perturbation theory, precise geometrical structures have been derived for both isomers.

  9. Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2

    International Nuclear Information System (INIS)

    Matar, S.F.; Pöttgen, R.; Al Alam, A.F.; Ouaini, N.

    2012-01-01

    The electronic structure of the ternary nitride Li 2 ZrN 2 is examined from ab initio with DFT computations for an assessment of the properties of chemical bonding. The compound is found insulating with 1.8 eV band gap; it becomes metallic and less ionic upon removal of one equivalent of Li. The chemical interaction is found mainly between Zr and N on one hand and Li and N on the other hand. While all pair interactions are bonding, antibonding N–N interactions are found dominant at the top of the valence band of Li 2 ZrN 2 and they become less intense upon removal of Li. From energy differences the partial delithiation leading to Li 2−x ZrN 2 (x=∼1) is favored. - Graphical abstract: Trigonal structure of Li 2 ZrN 2 showing the Zr–N–Li layers along the c-axis. Highlights: ► Li 2 ZrN 2 calculated insulating with a 1.8 eV gap in agreement with its light green color. ► Lithium de-intercalation is energetically favored for one out of two Li equivalents. ► Li plays little role in the change of the structure, ensured by Zr and N binding. ► Similar changes in the electronic structure as for various intercalated phases of ZrN.

  10. Several new phases in RE-Mg-Ge systems (RE = rare earth metal) - syntheses, structures, and chemical bonding

    International Nuclear Information System (INIS)

    Suen, Nian-Tzu; Bobev, Svilen

    2012-01-01

    Reported are the synthesis and structural characterization of Ce_5Mg_8Ge_8 (its own structure type), CeMg_2_-_xGe_2_+_x (BaAl_4-type structure), RE_4Mg_7Ge_6 (RE = Ce-Nd, Sm; La_4Mg_7Ge_6-type structure), and RE_4Mg_5Ge_6 (RE = Ce, Pr; Tm_4Zn_5Ge_6-type structure). The structures of these compounds have been established by single-crystal and powder X-ray diffraction. These compounds are closely related to each other not only in their chemical compositions but also in their structures. A common structural feature of all are MgGe_4 tetrahedra, which are connected by corner- and/or edge-sharing into complex polyanionic frameworks with the rare-earth metal atoms filling the ''empty'' space. The structures are compared to known types of structures, and we have investigated the chemical bonding in Ce_5Mg_8Ge_8 with electronic structure calculations, which were carried out by the tight-bonding linear muffin-tin orbital (TB-LMTO) method. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Thermal stability and chemical bonding states of AlOxNy/Si gate stacks revealed by synchrotron radiation photoemission spectroscopy

    International Nuclear Information System (INIS)

    He, G.; Toyoda, S.; Shimogaki, Y.; Oshima, M.

    2010-01-01

    Annealing-temperature dependence of the thermal stability and chemical bonding states of AlO x N y /SiO 2 /Si gate stacks grown by metalorganic chemical vapor deposition (MOCVD) using new chemistry was investigated by synchrotron radiation photoemission spectroscopy (SRPES). Results have confirmed the formation of the AlN and AlNO compounds in the as-deposited samples. Annealing the AlO x N y samples in N 2 ambient in 600-800 deg. C promotes the formation of SiO 2 component. Meanwhile, there is no formation of Al-O-Si and Al-Si binding states, suggesting no interdiffusion of Al with the Si substrate. A thermally induced reaction between Si and AlO x N y to form volatile SiO and Al 2 O is suggested to be responsible for the full disappearance of the Al component that accompanies annealing at annealing temperature of 1000 deg. C. The released N due to the breakage of the Al-N bonding will react with the SiO 2 interfacial layer and lead to the formation of the Si 3 -N-O/Si 2 -N-O components at the top of Si substrate. These results indicate high temperature processing induced evolution of the interfacial chemistry and application range of AlO x N y /Si gate stacks in future CMOS devices.

  12. Chemical Composition of Different Botanical Origin Honeys Produced by Sicilian Black Honeybees (Apis mellifera ssp. sicula).

    Science.gov (United States)

    Mannina, Luisa; Sobolev, Anatoly P; Di Lorenzo, Arianna; Vista, Silvia; Tenore, Gian Carlo; Daglia, Maria

    2015-07-01

    In 2008 a Slow Food Presidium was launched in Sicily (Italy) for an early warning of the risk of extinction of the Sicilian native breed of black honeybee (Apis mellifera L. ssp sicula). Today, the honey produced by these honeybees is the only Sicilian honey produced entirely by the black honeybees. In view of few available data regarding the chemical composition of A. mellifera ssp. sicula honeys, in the present investigation the chemical compositions of sulla honey (Hedysarum coronarium L.) and dill honey (Anethum graveolens L.) were studied with a multimethodological approach, which consists of HPLC-PDA-ESI-MSn and NMR spectroscopy. Moreover, three unifloral honeys (lemon honey (obtained from Citrus limon (L.) Osbeck), orange honey (Citrus arantium L.), and medlar honey (Eriobotrya japonica (Thunb.) Lindl)), with known phenol and polyphenol compositions, were studied with NMR spectroscopy to deepen the knowledge about sugar and amino acid compositions.

  13. Survey of renewable chemicals produced from lignocellulosic biomass during ionic liquid pretreatment

    Directory of Open Access Journals (Sweden)

    Varanasi Patanjali

    2013-01-01

    Full Text Available Abstract Background Lignin is often overlooked in the valorization of lignocellulosic biomass, but lignin-based materials and chemicals represent potential value-added products for biorefineries that could significantly improve the economics of a biorefinery. Fluctuating crude oil prices and changing fuel specifications are some of the driving factors to develop new technologies that could be used to convert polymeric lignin into low molecular weight lignin and or monomeric aromatic feedstocks to assist in the displacement of the current products associated with the conversion of a whole barrel of oil. We present an approach to produce these chemicals based on the selective breakdown of lignin during ionic liquid pretreatment. Results The lignin breakdown products generated are found to be dependent on the starting biomass, and significant levels were generated on dissolution at 160°C for 6 hrs. Guaiacol was produced on dissolution of biomass and technical lignins. Vanillin was produced on dissolution of kraft lignin and eucalytpus. Syringol and allyl guaiacol were the major products observed on dissolution of switchgrass and pine, respectively, whereas syringol and allyl syringol were obtained by dissolution of eucalyptus. Furthermore, it was observed that different lignin-derived products could be generated by tuning the process conditions. Conclusions We have developed an ionic liquid based process that depolymerizes lignin and converts the low molecular weight lignin fractions into a variety of renewable chemicals from biomass. The generated chemicals (phenols, guaiacols, syringols, eugenol, catechols, their oxidized products (vanillin, vanillic acid, syringaldehyde and their easily derivatized hydrocarbons (benzene, toluene, xylene, styrene, biphenyls and cyclohexane already have relatively high market value as commodity and specialty chemicals, green building materials, nylons, and resins.

  14. Chemical Composition and Pharmacological Effects of Geopropolis Produced by Melipona quadrifasciata anthidioides

    OpenAIRE

    dos Santos, Cintia Miranda; Campos, Jaqueline Ferreira; dos Santos, Helder Freitas; Balestieri, José Benedito Perrella; Silva, Denise Brentan; de Picoli Souza, Kely; Carollo, Carlos Alexandre; Estevinho, Leticia M.; dos Santos, Edson Lucas

    2017-01-01

    Stingless bees produce geopropolis, which is popularly described for its medicinal properties, but for which few scientific studies have demonstrated pharmacological effects. The objective of this study was to investigate the chemical composition of the geopropolis of Melipona quadrifasciata anthidioides and to evaluate its antioxidant, antimutagenic, anti-inflammatory, and antimicrobial activities. The composition of the hydroethanolic extract of geopropolis (HEG) included di- and trigalloyl...

  15. The chemical composition and pharmacological activities of geopropolis produced by Melipona fasciculata Smith in northeast Brazil

    OpenAIRE

    Araújo, Maria José Abigail Mendes [UNESP; Búfalo, Michelle Cristiane [UNESP; Conti, Bruno José [UNESP; Fernandes Jr., Ary [UNESP; Trusheva, Boryana; Bankova, Vassya; Sforcin, José Maurício [UNESP

    2015-01-01

    Aim: Geopropolis is produced by stingless bees from resinous materials of plants, adding salivary secretions, wax, mud or clay, and has been used in folk medicine for the treatment of respiratory diseases and dermatoses. Therefore, it is important to study its antibacterial, antitumor and immunomodulatory properties are important to confirm the ethnopharmacological applications. This work aimed to evaluate its chemical composition, and its antimicrobial, anti-tumoral and immunomodulatory acti...

  16. Electric dipole moments and chemical bonding of diatomic alkali-alkaline earth molecules.

    Science.gov (United States)

    Pototschnig, Johann V; Hauser, Andreas W; Ernst, Wolfgang E

    2016-02-17

    We investigate the properties of alkali-alkaline earth diatomic molecules in the lowest Σ(+) states of the doublet and quartet multiplicity by ab initio calculations. In all sixteen cases studied, the permanent electric dipole moment points in opposite directions for the two spin states. This peculiarity can be explained by molecular orbital theory. We further discuss dissociation energies and bond distances. We analyze trends and provide an empirically motivated model for the prediction of the permanent electric dipole moment for combinations of alkali and alkaline earth atoms not studied in this work.

  17. Chemical composition and fermentative parameters of heart of palm waste produced from Alexander Palm ensiled with chemical additives

    Directory of Open Access Journals (Sweden)

    Geraldo Fábio Viana Bayão

    Full Text Available ABSTRACT The objective of this study was to evaluate the chemical composition and the fermentative parameters of heart of palm waste produced from Alexander Palm, ensiled with chemical additives. Treatments consisted of silage of the sheath with or without calcium oxide. In the silage without calcium oxide, we evaluated the control silage (without additive and the silage enriched with 5.0 g kg−1 urea (urea. In the silage with calcium oxide, we evaluated the silage enriched with 5.0 g kg−1 calcium oxide (control and the silage enriched with 5.0 g kg−1 urea and 5.0 g kg−1 calcium oxide (urea. Experimental silos were distributed in a completely randomized design in a 2 × 2 factorial arrangement (inclusion or lack of lime × inclusion or lack of urea, with four replicates. Crude protein concentration was greater in the silages that received urea, whereas in the case of neutral detergent fiber and acid detergent fiber, the lowest levels were found in the control silage. Control silage had the lowest pH (3.75 and the silages that received lime displayed the lowest lactic acid content. Effluent losses were greater in the control silage and in the silage with lime (56.1 kg t−1 and 58.4 kg t−1, respectively. Silages prepared with waste from heart of palm production and enriched only with urea showed a better chemical composition and improved fermentation parameter estimates. We recommend the use of this waste only with additives that can improve the chemical characteristics of the forage. Without additives, unwanted fermentation processes may occur and compromise the quality of the silage.

  18. Crystal structure and chemical bonding analysis of BaPtCd{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Gulo, Fakhili [Department of Chemical Education, Sriwijaya University, Inderalaya 30662, South Sumatra (Indonesia); Koehler, Juergen [Max Planck Institut fuer Festkoerperforschung, Heisenbergstrasse 1, 70569 Stuttgart (Germany)

    2015-03-15

    The new ternary intermetallic phase, BaPtCd{sub 2}, was synthesized by solid-state reaction from direct combination of the elements in a stoichiometric mixture. The reaction was done at 850 C for 15 h, followed by an equilibration at 600 C for 4 d. The crystal structure was determined by X-ray diffraction method on a single crystal. BaPtCd{sub 2} is isotypic to MgCuAl{sub 2} and crystallizes in the orthorhombic space group Cmcm [a = 4.467(2), b = 11.143(4), c = 8.240(3) Aa, V = 410.2(3) Aa{sup 3}, and Z = 4]. Barium atoms are linked together forming zigzag chains. Cadmium atoms are bonded to each other forming six-membered rings of platinum centered boat and anti-boat conformations. BaPtCd{sub 2} contains 16 electrons per formula unit and belongs to the electron poorest compounds with MgCuAl{sub 2} type structure. Calculations based on the linear muffin-tin orbitals method in the atomic spheres approximation show that significant bonding states in BaPtCd{sub 2} are unoccupied. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Mechanical properties and chemical bonding of the Os–B system: A first-principles study

    International Nuclear Information System (INIS)

    Ji Zongwei; Hu Chaohao; Wang Dianhui; Zhong Yan; Yang Jiong; Zhang Wenqing; Zhou Huaiying

    2012-01-01

    The mechanical properties of Os–B compounds containing different boron contents have been investigated systemically by first-principles calculations. Two previously unreported crystal structures of Os 2 B 5 and OsB 3 , crystallizing in space groups R3m and P-6m2 respectively, are determined using the ab initio evolutionary structure prediction. The calculated elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and hardness for Os–B compounds are in good agreement with the available experimental values. Our results show that the hardness of osmium borides increases with increasing boron content. Os 2 B 5 and OsB 3 , with hardnesses of 34.4 and 36.9 GPa respectively, can almost be considered as potential superhard materials. Further analyses on density of states, crystal orbital Hamilton population, and electron localization function demonstrate that the electronic structure of Os–B compounds is directly responsible for their particular mechanical properties. High hardness in Os 2 B 5 and OsB 3 is mainly attributed to the occurrence of strong B–B covalent bonds and the disappearance of some ductile Os–Os metallic bonds.

  20. Chemical bonding and electronic localization in a Ga(I) amide.

    Science.gov (United States)

    Thomsen, Maja K; Dange, Deepak; Jones, Cameron; Overgaard, Jacob

    2015-10-05

    The electron density in a one-coordinate [Ga(I) N(SiMe3 )R] complex has been determined from ab initio calculations and multipole modeling of 90 K X-ray data. The topologies of the Laplacian distribution and the ELI-D match a situation having an sp(3) -hybridized nitrogen with a tetrahedral arrangement of two single σ-bonds (to carbon and silicon) and two lone pairs pointing towards gallium in a scissor-grasping fashion. The analysis of the Laplacian distribution furthermore reveals a ligand-induced charge concentration (LICC) in the outer core of gallium oriented directly towards the nitrogen atom, and thus in between the two lone pairs. These observations might suggest that the trigonal planar nitrogen geometry result from a dative GaN bond, in which the roles of the metal and the ligand have been reversed with respect to a "standard" metal-ligand interaction, that is, the metal is here electron-donating. The ELI-D reveals a diffuse and directional lone pair on gallium, suggesting that this complex could serve as a σ-donor. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Chemical profile of sugarcane spirits produced by double distillation methodologies in rectifying still

    Directory of Open Access Journals (Sweden)

    André Ricardo Alcarde

    2011-06-01

    Full Text Available The objective of this study was to determine the chemical profile of sugarcane spirits produced by different double distillation methodologies in rectifying still. Fermented sugarcane juice was distilled in rectifying still according to three double distillation methodologies: the methodology used for cognac production; the methodology used for whisky production; and the 10-80-10 percentage composition methodology, referring to the volumes of head, heart and tail of the distillate fractions from the second distillation. For comparison purposes, a simple distilled spirit was also produced. The distillates were analyzed for concentrations of ethanol, copper, volatile acidity, furfural and hydroxymethylfurfural, aldehydes, esters, methanol and higher alcohols. The spirits were also evaluated on the sensory attributes of aroma, taste and preference. Compared to simple distillation, double distillation improved the chemical quality of the spirits, since it has reduced the concentrations of acids, aldehydes, esters, methanol, higher alcohols and, consequently, their coefficient of congeners. Regardless of the methodology employed, the double distillation improved the sensory quality of the spirits since they obtained higher sensory acceptance in relation to spirits produced by simple distillation. Among double distilled spirits, the one produced according to whisky methodology obtained the best scores from appraisers on the aroma and flavor parameters and it was also the most preferred.

  2. Effects of Jigsaw Cooperative Learning and Animation Techniques on Students' Understanding of Chemical Bonding and Their Conceptions of the Particulate Nature of Matter

    Science.gov (United States)

    Karacop, Ataman; Doymus, Kemal

    2013-04-01

    The aim of this study was to determine the effect of jigsaw cooperative learning and computer animation techniques on academic achievements of first year university students attending classes in which the unit of chemical bonding is taught within the general chemistry course and these students' learning of the particulate nature of matter of this unit. The sample of this study consisted of 115 first-year science education students who attended the classes in which the unit of chemical bonding was taught in a university faculty of education during the 2009-2010 academic year. The data collection instruments used were the Test of Scientific Reasoning, the Purdue Spatial Visualization Test: Rotations, the Chemical Bonding Academic Achievement Test, and the Particulate Nature of Matter Test in Chemical Bonding (CbPNMT). The study was carried out in three different groups. One of the groups was randomly assigned to the jigsaw group, the second was assigned to the animation group (AG), and the third was assigned to the control group, in which the traditional teaching method was applied. The data obtained with the instruments were evaluated using descriptive statistics, one-way ANOVA, and MANCOVA. The results indicate that the teaching of chemical bonding via the animation and jigsaw techniques was more effective than the traditional teaching method in increasing academic achievement. In addition, according to findings from the CbPNMT, the students from the AG were more successful in terms of correct understanding of the particulate nature of matter.

  3. Determination of the bonding of alkyl monolayers to the Si(111) surface using chemical-shift, scanned-energy photoelectron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.; Linford, M.R.; Wigren, C.; Cao, R.; Pianetta, P.; Chidsey, C.E. [Stanford University, Stanford, California 94309 (United States)

    1997-08-01

    The bonding of alkyl monolayers to Si(111) surfaces has been studied by conventional x-ray photoelectron spectroscopy (XPS) and chemical-shift, scanned-energy photoelectron diffraction (PED) using synchrotron radiation. Two very different wet-chemical methods have been used to prepare the alkyl monolayers: (i) olefin insertion into the H{endash}Si bond on the H{endash}Si(111) surface, and (ii) replacement of Cl on the Cl{endash}Si(111) surface by an alkyl group from an alkyllithium reagent. In both cases, XPS has revealed a C 1s signal chemically shifted to lower binding energy, which we have assigned to carbon bonded to silicon. PED has shown that both preparative methods result in carbon bonded in an atop site with the expected C{endash}Si bond length of 1.85{plus_minus}0.05{Angstrom}. Chemical-shift, scanned-energy photoelectron diffraction is a particularly valuable probe of local structure at surfaces that contain the same element in multiple, chemically distinct environments. {copyright} {ital 1997 American Institute of Physics.}

  4. Determination of the bonding of alkyl monolayers to the Si(111) surface using chemical-shift, scanned-energy photoelectron diffraction

    International Nuclear Information System (INIS)

    Terry, J.; Linford, M.R.; Wigren, C.; Cao, R.; Pianetta, P.; Chidsey, C.E.

    1997-01-01

    The bonding of alkyl monolayers to Si(111) surfaces has been studied by conventional x-ray photoelectron spectroscopy (XPS) and chemical-shift, scanned-energy photoelectron diffraction (PED) using synchrotron radiation. Two very different wet-chemical methods have been used to prepare the alkyl monolayers: (i) olefin insertion into the H endash Si bond on the H endash Si(111) surface, and (ii) replacement of Cl on the Cl endash Si(111) surface by an alkyl group from an alkyllithium reagent. In both cases, XPS has revealed a C 1s signal chemically shifted to lower binding energy, which we have assigned to carbon bonded to silicon. PED has shown that both preparative methods result in carbon bonded in an atop site with the expected C endash Si bond length of 1.85±0.05 Angstrom. Chemical-shift, scanned-energy photoelectron diffraction is a particularly valuable probe of local structure at surfaces that contain the same element in multiple, chemically distinct environments. copyright 1997 American Institute of Physics

  5. Chemical bonding characteristics of Ge2Sb2Te5 for thin films

    International Nuclear Information System (INIS)

    Shin, Min-Jung; Choi, Doo-Jin; Kang, Myung-Jin; Choi, Se-Young; Jang, In-Woo; Lee, Kye-Nam; Park, Young-Jin

    2004-01-01

    The chalcogenide-based phase change memory has been suggested as an alternative non-volatile memory device at the 180 nm technology node. These materials appear to have a reversible phase change between amorphous and crystalline phases. A sputtered Ge 2 Sb 2 Te 5 film is deposited on a (100) Si substrate. In order to investigate the crystallization tendency at a certain temperature, we use X-ray diffraction and X-ray photoelectron spectroscopy. The film morphology is observed by using atomic forces microscopy. Grain growth and a phase transition from cubic to hexagonal occurs when the films are heated from 170 .deg. C and 380 .deg. C, and Ge-Te and Te-Sb bonds increased with annealing.

  6. The mystery of gold's chemical activity: local bonding, morphology and reactivity of atomic oxygen.

    Science.gov (United States)

    Baker, Thomas A; Liu, Xiaoying; Friend, Cynthia M

    2011-01-07

    Recently, gold has been intensely studied as a catalyst for key synthetic reactions. Gold is an attractive catalyst because, surprisingly, it is highly active and very selective for partial oxidation processes suggesting promise for energy-efficient "green" chemistry. The underlying origin of the high activity of Au is a controversial subject since metallic gold is commonly thought to be inert. Herein, we establish that one origin of the high activity for gold catalysis is the extremely reactive nature of atomic oxygen bound in 3-fold coordination sites on metallic gold. This is the predominant form of O at low concentrations on the surface, which is a strong indication that it is most relevant to catalytic conditions. Atomic oxygen bound to metallic Au in 3-fold sites has high activity for CO oxidation, oxidation of olefins, and oxidative transformations of alcohols and amines. Among the factors identified as important in Au-O interaction are the morphology of the surface, the local binding site of oxygen, and the degree of order of the oxygen overlayer. In this Perspective, we present an overview of both theory and experiments that identify the reactive forms of O and their associated charge density distributions and bond strengths. We also analyze and model the release of Au atoms induced by O binding to the surface. This rough surface also has the potential for O(2) dissociation, which is a critical step if Au is to be activated catalytically. We further show the strong parallels between product distributions and reactivity for O-covered Au at low pressure (ultrahigh vacuum) and for nanoporous Au catalysts operating at atmospheric pressure as evidence that atomic O is the active species under working catalytic conditions when metallic Au is present. We briefly discuss the possible contributions of oxidants that may contain intact O-O bonds and of the Au-metal oxide support interface in Au catalysis. Finally, the challenges and future directions for fully

  7. Physical and optical characterisation of carbon-silicon layers produced by rapid thermal chemical vapour deposition

    International Nuclear Information System (INIS)

    McBride, G.M.

    1994-04-01

    The Quplas II reactor is a novel chemical vapour deposition (CVD) system, which was recently designed and built at The Queen's University of Belfast. The system was intended to produce layers of Silicon (Si) for application in advanced bipolar transistor manufacture. It became clear that the system was capable of depositing novel materials such as Silicon-Carbon (Si-C) films which could have application as the emitter material in heterojunction bipolar transistors (HBT's) formed on silicon substrates. This work focuses mainly on the development of analytical techniques to allow characterisation of the deposited layers of Si-C and permit optimisation of both the process conditions and the deposition system. The techniques that were developed to characterise the Si-C films in terms of their physical and optical properties included: Secondary Ion Mass Spectroscopy (SIMS), X-Ray Diffractometry (XRD), Transmission and Scanning Electron Microscopy (TEM and SEM), Near Infrared (NIR) and Ultraviolet/Visible/Near Infrared (UV/VIS/NIR) Spectroscopy. From assessing the data obtained from the analysis of the samples using the techniques mentioned above, it was possible to characterise the Si-C films in terms of: stoichiometry, crystallinity, degree of oxygen contamination, thickness, optical roughness of the film/air and film/substrate interfaces, and energy bandgap. In the fabrication of Si-C films it was found to be necessary to use low process pressures in order to ensure that the film deposition was slow enough to allow for a more ordered growth process. This led to the formation of polycrystalline Si-C films which had greatly reduced levels of oxygen compared to earlier amorphous films. In addition the polycrystalline Si-C films tended to have optically rough film/air and film/substrate interfaces. For most samples it was possible to obtain the thickness of their Si-C films from their SIMS profiles. Based on the method of interferometry, the thickness of the Si-C films

  8. Study of the chemical species of fluorine 18 produced by neutron irradiation of lithium aluminate

    International Nuclear Information System (INIS)

    Jimenez-Becerril, J.

    1990-01-01

    In the present work, the chemical form of fluorine-18 obtained by means of the neutron irradiated lithium aluminate was studied, in order to know its chemical behavior and to observe if it volatilizes and adheres to the walls of a tritium distillation system; for this matter paper chromatography and high voltage electrophoresis techniques were used. Lithium aluminate was synthetized, being characterized as LiAlO 2 which was irradiated with neutrons in order to produce fluorine-18. Lithium aluminate is a non-soluble solid, therefore fluorine produced may not be extracted, unless it is dissolved or extracted through the solid. So as not affect in a drastic way the chemical form, it was submitted to extraction processes, agitating the irradiated samples with different acids and basic solutions in order to analyze fluorine-18. The best extraction agent was found to be HCl, where two forms of fluorine-18 were found, one at the point of application, probably as a complex hexafluoride-aluminate and the other as a characteristic Rf of the fluorine ion. In the tritium distillation with helium as a carrier of a sample irradiated and heated up to 220-250 o C, no volatile types of fluorine-18 were found, thus it can be considered that in commercial production of tritium by means of neutron irradiation of lithium aluminate, fluorine-18 is not a damaging pollutant of the equipment pipe system. (Author)

  9. Finite Size Effects in Chemical Bonding: From Small Clusters to Solids

    DEFF Research Database (Denmark)

    Kleis, Jesper; Greeley, Jeffrey Philip; Romero, N. A.

    2011-01-01

    We address the fundamental question of which size a metallic nano-particle needs to have before its surface chemical properties can be considered to be those of a solid, rather than those of a large molecule. Calculations of adsorption energies for carbon monoxide and oxygen on a series of gold...

  10. Composite biomaterials with chemical bonding between hydroxyapatite filler particles and PEG/PBT copolymer matrix

    NARCIS (Netherlands)

    Liu, Qing; de Wijn, J.R.; van Blitterswijk, Clemens

    1998-01-01

    In an effort to make composites from hydroxyapatite and a PEG/PBT copolymer (PolyactiveTM 70/30), chemical linkages were introduced between the filler particles and polymer matrix using hexamethylene diisocyanate as a coupling agent. Infrared spectra (IR) and thermal gravimetric analysis (TGA)

  11. Chemical and physical factors which control the substitution reactions of direct fission-produced iodine with gaseous methane and the methyl halides

    International Nuclear Information System (INIS)

    Kikuchi, M.; Church, L.B.

    1976-01-01

    The factors controlling the hydrogen and halogen substitution reactions resulting from direct fission-produced iodine isotopes (*I) with gaseous methane and methyl halides were investigated. The chemical reaction probabilities, corrected for any secondary decomposition, were compared as a function of various chemical and physical parameters. These include carbon-halogen bond strength, halogen electronegativity, volume and cross sectional area of the substituted and neighboring atoms. On the basis of this analysis, it is concluded that *I-for-X (where X = H, F, Cl, Br and I) substitution reactions are controlled by the cross sectional area of the X atom. The *I-for-H substitution probability is reduced in proportion to the volume of X, suggesting that steric interference is the dominant factor influencing the reaction probability. (orig.) [de

  12. Interface behaviour of Al{sub 2}O{sub 3}/Ti joints produced by liquid state bonding

    Energy Technology Data Exchange (ETDEWEB)

    Lemus R, J.; Guevara L, A. O.; Zarate M, J., E-mail: jlruiz@umich.mx [Universidad Michoacana de San Nicolas de Hidalgo, Instituto de Investigaciones Metalurgicas, Ciudad Universitaria, Edificio U, 58060 Morelia, Michoacan (Mexico)

    2014-08-15

    The main objective of this work was to determine various aspects during brazing of Al{sub 2}O{sub 3} samples to commercially titanium alloy grade 4 with biocompatibility properties, using a Au-foil as joining element. Al{sub 2}O{sub 3} ceramic was previously produced by sintering of powder cylindrical shape at 1550 grades C for 120 minutes. Previously to joining experiments, the surface of Al{sub 2}O{sub 3} samples were coating, by chemical vapor depositions (CVD) process, with a Mo layer of 2 and 4 μm thick and then stacked together with the Ti samples. Joining experiments were carried out on Al{sub 2}O{sub 3}-Mo/Au/Ti combinations at temperature of 1100 grades C using different holding times under vacuum atmosphere. The experimental results show a successful joining Mo-Al{sub 2}O{sub 3} to Ti. Analysis by scanning electron microscopy (Sem) revealed that joining of Al{sub 2}O{sub 3} to metal occurred by the formation of a homogeneous diffusion zone with no interfacial cracking or porosity at the interface. Results by electron probe micro analysis (EPMA) of Al{sub 2}O{sub 3}-Mo/Au/Ti combinations revealed that Mo traveled inside the joining elements and remained as solid solutions, however during cooling process Mo had a tendency to stay as a precipitate phase and atomic distributions of elements show a concentration line of Mo inside the joining element Au. On the other hand, well interaction of Ti with Au form different phases; like Ti{sub 3}Au and Ti Au. (author)

  13. The Effect of Various Types of Mechanical and Chemical Preconditioning on the Shear Bond Strength of Orthodontic Brackets on Zirconia Restorations

    Directory of Open Access Journals (Sweden)

    Jihun Kim

    2017-01-01

    Full Text Available The purpose of this study was to investigate the combined effect of mechanical and chemical treatments on the shear bond strength (SBS of metal orthodontic brackets on zirconia restoration. The zirconia specimens were randomly divided into 12 groups (n=10 according to three factors: AL (Al2O3 and CO (CoJet™ by sandblasting material; SIL (silane, ZPP (Zirconia Prime Plus, and SBU (Single Bond Universal by primer; and N (not thermocycled and T (thermocycled. The specimens were evaluated for shear bond strength, and the fractured surfaces were observed using a stereomicroscope. Scanning electron microscopy images were also obtained. CO-SBU combination had the highest bond strength after thermocycling (26.2 MPa. CO-SIL showed significantly higher SBS than AL-SIL (p0.05. Modified Adhesive Remnant Index (ARI scoring and SEM figures were consistent with the results of the surface treatments. In conclusion, CO-SBU, which combines the effect of increased surface area and chemical bonding with both 10-MDP and silane, showed the highest SBS. Sandblasting with either material improved the mechanical bonding by increasing the surface area, and all primers showed clinically acceptable increase of shear bond strength for orthodontic treatment.

  14. Simulant molecules with trivalent or pentavalent phosphorus atoms: bond dissociation energies and other thermodynamic and structural properties from quantum chemical models.

    Science.gov (United States)

    Hahn, David K; RaghuVeer, Krishans S; Ortiz, J V

    2011-08-04

    The CBS-QB3 and G4 thermochemical models have been used to generate energetic, structural, and spectroscopic data on a set of molecules with trivalent or pentavalent phosphorus atoms that can serve as simulants of chemical warfare agents. Based on structural data, the conformational stabilities of these molecules are explained in terms of the anomeric interaction within the OPOC and OPSC fragments. For those cases where experimental data are available, comparisons have been made between calculated and previously reported vibrational frequencies. All varieties of bond dissociation energies have been examined except those for C-H and P═O bonds. In trivalent phosphorus molecules, the O-C and S-C bonds have the lowest dissociation energies. In the pentavalent phosphorus set, the S-C bonds, followed by P-S bonds, have the lowest dissociation energies. In the fluorinated simulant molecules, the P-F bond is strongest, and the P-C or O-C bonds are weakest. © 2011 American Chemical Society

  15. Thermal-mechanical-chemical responses of polymer-bonded explosives using a mesoscopic reactive model under impact loading.

    Science.gov (United States)

    Wang, XinJie; Wu, YanQing; Huang, FengLei

    2017-01-05

    A mesoscopic framework is developed to quantify the thermal-mechanical-chemical responses of polymer-bonded explosive (PBX) samples under impact loading. A mesoscopic reactive model is developed for the cyclotetramethylenetetranitramine (HMX) crystal, which incorporates nonlinear elasticity, crystal plasticity, and temperature-dependent chemical reaction. The proposed model was implemented in the finite element code ABAQUS by the user subroutine VUMAT. A series of three-dimensional mesoscale models were constructed and calculated under low-strength impact loading scenarios from 100m/s to 600m/s where only the first wave transit is studied. Crystal anisotropy and microstructural heterogeneity are responsible for the nonuniform stress field and fluctuations of the stress wave front. At a critical impact velocity (≥300m/s), a chemical reaction is triggered because the temperature contributed by the volumetric and plastic works is sufficiently high. Physical quantities, including stress, temperature, and extent of reaction, are homogenized from those across the microstructure at the mesoscale to compare with macroscale measurements, which will advance the continuum-level models. The framework presented in this study has important implications in understanding hot spot ignition processes and improving predictive capabilities in energetic materials. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. Evidence for excited-state intramolecular proton transfer in 4-chlorosalicylic acid from combined experimental and computational studies: Quantum chemical treatment of the intramolecular hydrogen bonding interaction

    Energy Technology Data Exchange (ETDEWEB)

    Paul, Bijan Kumar [Department of Chemistry, University of Calcutta, 92 Acharya Prafulla Chandra Road, Calcutta 700009 (India); Guchhait, Nikhil, E-mail: nikhil.guchhait@rediffmail.com [Department of Chemistry, University of Calcutta, 92 Acharya Prafulla Chandra Road, Calcutta 700009 (India)

    2012-07-25

    Highlights: Black-Right-Pointing-Pointer Experimental and computational studies on the photophysics of 4-chlorosalicylic acid. Black-Right-Pointing-Pointer Spectroscopically established ESIPT reaction substantiated by theoretical calculation. Black-Right-Pointing-Pointer Quantum chemical treatment of IMHB unveils strength, nature and directional nature. Black-Right-Pointing-Pointer Superiority of quantum chemical treatment of H-bond over geometric criteria. Black-Right-Pointing-Pointer Role of H-bond as a modulator of aromaticity. -- Abstract: The photophysical study of a pharmaceutically important chlorine substituted derivative of salicylic acid viz., 4-chlorosalicylic acid (4ClSA) has been carried out by steady-state absorption, emission and time-resolved emission spectroscopy. A large Stokes shifted emission band with negligible solvent polarity dependence marks the spectroscopic signature of excited-state intramolecular proton transfer (ESIPT) reaction in 4ClSA. Theoretical calculation by ab initio and Density Functional Theory methods yields results consistent with experimental findings. Theoretical potential energy surfaces predict the occurrence of proton transfer in S{sub 1}-state. Geometrical and energetic criteria, Atoms-In-Molecule topological parameters, Natural Bond Orbital population analysis have been exploited to evaluate the intramolecular hydrogen bond (IMHB) interaction and to explore its directional nature. The inter-correlation between aromaticity and resonance assisted H-bond is also discussed in this context. Our results unveil that the quantum chemical treatment is a more accurate tool to assess hydrogen bonding interaction in comparison to geometrical criteria.

  17. Mechanical control of the plasmon coupling with Au nanoparticle arrays fixed on the elastomeric film via chemical bond

    Science.gov (United States)

    Bedogni, Elena; Kaneko, Satoshi; Fujii, Shintaro; Kiguchi, Manabu

    2017-03-01

    We have fabricated Au nanoparticle arrays on the flexible poly(dimethylsiloxane) (PDMS) film. The nanoparticles were bound to the film via a covalent bond by a ligand exchange reaction. Thanks to the strong chemical bonding, highly stable and uniformly dispersed Au nanoparticle arrays were fixed on the PDMS film. The Au nanoparticle arrays were characterized by the UV-vis, scanning electron microscope (SEM) and surface enhanced Raman scattering (SERS). The UV-vis and SEM measurements showed the uniformity of the surface-dispersed Au nanoparticles, and SERS measurement confirmed the chemistry of the PDMS film. Reflecting the high stability and the uniformity of the Au nanoparticle arrays, the plasmon wavelength of the Au nanoparticles reversely changed with modulation of the interparticle distance, which was induced by the stretching of the PDMS film. The plasmon wavelength linearly decreased from 664 to 591 nm by stretching of 60%. The plasmon wavelength shift can be explained by the change in the strength of the plasmon coupling which is mechanically controlled by the mechanical strain.

  18. Chemical bonding modifications of tetrahedral amorphous carbon and nitrogenated tetrahedral amorphous carbon films induced by rapid thermal annealing

    International Nuclear Information System (INIS)

    McCann, R.; Roy, S.S.; Papakonstantinou, P.; Bain, M.F.; Gamble, H.S.; McLaughlin, J.A.

    2005-01-01

    Tetrahedral amorphous carbon (ta-C) and nitrogenated tetrahedral amorphous carbon films (ta-CN x ), deposited by double bend off plane Filtered Vacuum Cathodic Arc were annealed up to 1000 deg. C in flowing argon for 2 min. Modifications on the chemical bonding structure of the rapidly annealed films, as a function of temperature, were investigated by NEXAFS, X-ray photoelectron and Raman spectroscopies. The interpretation of these spectra is discussed. The results demonstrate that the structure of undoped ta-C films prepared at floating potential with an arc current of 80 A remains stable up to 900 deg. C, whereas that of ta-CN x containing 12 at.% nitrogen is stable up to 700 deg. C. At higher temperatures, all the spectra indicated the predominant formation of graphitic carbon. Through NEXAFS studies, we clearly observed three π* resonance peaks at the ' N K edge structure. The origin of these three peaks is not well established in the literature. However our temperature-dependant study ascertained that the first peak originates from C=N bonds and the third peak originates from the incorporation of nitrogen into the graphite like domains

  19. Structure, vibrations and quantum chemical investigations of hydrogen bonded complex of bis(1-hydroxy-2-methylpropan-2-aminium)selenate

    Science.gov (United States)

    Thirunarayanan, S.; Arjunan, V.; Marchewka, M. K.; Mohan, S.

    2017-04-01

    The hydrogen bonded molecular complex bis(1-hydroxy-2-methylpropan-2-aminium)selenate (C8H24N2O6Se) has been prepared by the reaction of 2-amino-2-methyl propanol and selenic acid. The X-ray diffraction analysis revealed that the intermolecular proton transfer from selenic acid (SeO4H2) to 2-amino-2-methylpropanol results in the formation of bis(1-hydroxy-2-methylpropan-2-aminium)selenate (HMPAS) salt and the fragments are connected through H-bonding and ion pairing. The N-H⋯O and O-H⋯O interactions between 2-amino-2-methylpropanol and selenic acid determine the supramolecular arrangement in three-dimensional space. The salt crystallises in the space group P121/n1 of monoclinic system. The complete vibrational assignments of HMPAS have been performed by FTIR and FT-Raman spectroscopy. The experimental data are correlated with the structural properties namely the energy, thermodynamic parameters, atomic charges, hybridization concepts and vibrational frequencies determined by quantum chemical studies performed with B3LYP method using 6-311++G*, 6-31+G* and 6-31G** basis sets.

  20. Investigation of electronic structure and chemical bonding of intermetallic Pd2HfIn: An ab-initio study

    Science.gov (United States)

    Bano, Amreen; Gaur, N. K.

    2018-05-01

    Ab-initio calculations are carried out to study the electronic and chemical bonding properties of Intermetallic full Heusler compound Pd2HfIn which crystallizes in F-43m structure. All calculations are performed by using density functional theory (DFT) based code Quantum Espresso. Generalized gradient approximations (GGA) of Perdew- Burke- Ernzerhof (PBE) have been adopted for exchange-correlation potential. Calculated electronic band structure reveals the metallic character of the compound. From partial density of states (PDoS), we found the presence of relatively high intensity electronic states of 4d-Pd atom at Fermi level. We have found a pseudo-gap just abouve the Fermi level and N(E) at Fermi level is observed to be 0.8 states/eV, these finding indicates the existence of superconducting character in Pd2HfIn.

  1. Sandwiched Thin-Film Anode of Chemically Bonded Black Phosphorus/Graphene Hybrid for Lithium-Ion Battery.

    Science.gov (United States)

    Liu, Hanwen; Zou, Yuqin; Tao, Li; Ma, Zhaoling; Liu, Dongdong; Zhou, Peng; Liu, Hongbo; Wang, Shuangyin

    2017-09-01

    A facile vacuum filtration method is applied for the first time to construct sandwich-structure anode. Two layers of graphene stacks sandwich a composite of black phosphorus (BP), which not only protect BP from quickly degenerating but also serve as current collector instead of copper foil. The BP composite, reduced graphene oxide coated on BP via chemical bonding, is simply synthesized by solvothermal reaction at 140 °C. The sandwiched film anode used for lithium-ion battery exhibits reversible capacities of 1401 mAh g -1 during the 200th cycle at current density of 100 mA g -1 indicating superior cycle performance. Besides, this facile vacuum filtration method may also be available for other anode material with well dispersion in N-methyl pyrrolidone (NMP). © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Robust C–C bonded porous networks with chemically designed functionalities for improved CO2 capture from flue gas

    Directory of Open Access Journals (Sweden)

    Damien Thirion

    2016-10-01

    Full Text Available Effective carbon dioxide (CO2 capture requires solid, porous sorbents with chemically and thermally stable frameworks. Herein, we report two new carbon–carbon bonded porous networks that were synthesized through metal-free Knoevenagel nitrile–aldol condensation, namely the covalent organic polymer, COP-156 and 157. COP-156, due to high specific surface area (650 m2/g and easily interchangeable nitrile groups, was modified post-synthetically into free amine- or amidoxime-containing networks. The modified COP-156-amine showed fast and increased CO2 uptake under simulated moist flue gas conditions compared to the starting network and usual industrial CO2 solvents, reaching up to 7.8 wt % uptake at 40 °C.

  3. Evidence for porphyrins bound, via ester bonds, to the Messel oil shale kerogen by selective chemical degradation experiments

    Science.gov (United States)

    Huseby, B.; Ocampo, R.

    1997-09-01

    High amounts of nickel mono- and di-acid porphyrins were released from Messel oil shale kerogen (Eocene, Germany) by selective chemical degradation (acid and base hydrolysis). The released porphyrin fractions were quantified (UV-vis) and their constituents isolated and characterized at the molecular level (UV-vis, MS, NMR). The mono-acid porphyrin fraction released contained four compounds of similar abundance which arise from an obvious chlorophyll or bacteriochlorophyll precursor. The di-acid porphyrin fraction was, however, dominated by far by one compound, mesoporphyrin IX, which must have originated from heme-like precursors (heme, cytochromes, etc.). These results show unambigously that the released mono- and di-acid porphyrins were linked to the macromolecular kerogen network via ester bonds and suggest that precursor heme-like pigments could be selectively and/or more readily incorporated into the macromolecular kerogen network than precursor chlorophylls and bacteriochlorophylls.

  4. Chemical bond imaging using higher eigenmodes of tuning fork sensors in atomic force microscopy

    Science.gov (United States)

    Ebeling, Daniel; Zhong, Qigang; Ahles, Sebastian; Chi, Lifeng; Wegner, Hermann A.; Schirmeisen, André

    2017-05-01

    We demonstrate the ability of resolving the chemical structure of single organic molecules using non-contact atomic force microscopy with higher normal eigenmodes of quartz tuning fork sensors. In order to achieve submolecular resolution, CO-functionalized tips at low temperatures are used. The tuning fork sensors are operated in ultrahigh vacuum in the frequency modulation mode by exciting either their first or second eigenmode. Despite the high effective spring constant of the second eigenmode (on the order of several tens of kN/m), the force sensitivity is sufficiently high to achieve atomic resolution above the organic molecules. This is observed for two different tuning fork sensors with different tip geometries (small tip vs. large tip). These results represent an important step towards resolving the chemical structure of single molecules with multifrequency atomic force microscopy techniques where two or more eigenmodes are driven simultaneously.

  5. Comparison of Moringa Oleifera seeds oil characterization produced chemically and mechanically

    Science.gov (United States)

    Eman, N. A.; Muhamad, K. N. S.

    2016-06-01

    It is established that virtually every part of the Moringa oleifera tree (leaves, stem, bark, root, flowers, seeds, and seeds oil) are beneficial in some way with great benefits to human being. The tree is rich in proteins, vitamins, minerals. All Moringa oleifera food products have a very high nutritional value. They are eaten directly as food, as supplements, and as seasonings as well as fodder for animals. The purpose of this research is to investigate the effect of seeds particle size on oil extraction using chemical method (solvent extraction). Also, to compare Moringa oleifera seeds oil properties which are produced chemically (solvent extraction) and mechanically (mechanical press). The Moringa oleifera seeds were grinded, sieved, and the oil was extracted using soxhlet extraction technique with n-Hexane using three different size of sample (2mm, 1mm, and 500μm). The average oil yield was 36.1%, 40.80%, and 41.5% for 2mm, 1mm, and 500μm particle size, respectively. The properties of Moringa oleifera seeds oil were: density of 873 kg/m3, and 880 kg/m3, kinematic viscosity of 42.2mm2/s and 9.12mm2/s for the mechanical and chemical method, respectively. pH, cloud point and pour point were same for oil produced with both methods which is 6, 18°C and 12°C, respectively. For the fatty acids, the oleic acid is present with high percentage of 75.39%, and 73.60% from chemical and mechanical method, respectively. Other fatty acids are present as well in both samples which are (Gadoleic acid, Behenic acid, Palmitic acid) which are with lower percentage of 2.54%, 5.83%, and 5.73%, respectively in chemical method oil, while they present as 2.40%, 6.73%, and 6.04%, respectively in mechanical method oil. In conclusion, the results showed that both methods can produce oil with high quality. Moringa oleifera seeds oil appear to be an acceptable good source for oil rich in oleic acid which is equal to olive oil quality, that can be consumed in Malaysia where the olive oil

  6. Ab initio investigations of the electronic structure and chemical bonding of Li{sub 2}ZrN{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Matar, S.F., E-mail: matar@icmcb-bordeaux.cnrs.fr [CNRS, Universite de Bordeaux, ICMCB, 87 Avenue du Docteur Albert Schweitzer, 33600 Pessac (France); Poettgen, R., E-mail: pottgen@uni-muenster.de [Institut fuer Anorganische und Analytische Chemie, Universitaet Muenster, Corrensstrasse 30, D-48149 Muenster (Germany); Al Alam, A.F., E-mail: adelalalam@usek.edu.lb [Universite Saint Esprit de Kaslik (USEK), Faculte des Sciences, URA GREVE (CNRS/USEK/UL), Jounieh (Lebanon); Ouaini, N., E-mail: naimouaini@usek.edu.lb [Universite Saint Esprit de Kaslik (USEK), Faculte des Sciences, URA GREVE (CNRS/USEK/UL), Jounieh (Lebanon)

    2012-06-15

    The electronic structure of the ternary nitride Li{sub 2}ZrN{sub 2} is examined from ab initio with DFT computations for an assessment of the properties of chemical bonding. The compound is found insulating with 1.8 eV band gap; it becomes metallic and less ionic upon removal of one equivalent of Li. The chemical interaction is found mainly between Zr and N on one hand and Li and N on the other hand. While all pair interactions are bonding, antibonding N-N interactions are found dominant at the top of the valence band of Li{sub 2}ZrN{sub 2} and they become less intense upon removal of Li. From energy differences the partial delithiation leading to Li{sub 2-x}ZrN{sub 2} (x={approx}1) is favored. - Graphical abstract: Trigonal structure of Li{sub 2}ZrN{sub 2} showing the Zr-N-Li layers along the c-axis. Highlights: Black-Right-Pointing-Pointer Li{sub 2}ZrN{sub 2} calculated insulating with a 1.8 eV gap in agreement with its light green color. Black-Right-Pointing-Pointer Lithium de-intercalation is energetically favored for one out of two Li equivalents. Black-Right-Pointing-Pointer Li plays little role in the change of the structure, ensured by Zr and N binding. Black-Right-Pointing-Pointer Similar changes in the electronic structure as for various intercalated phases of ZrN.

  7. Open chain or chemically bonded structure of H2O4: The hydroperoxyl radical dimer

    International Nuclear Information System (INIS)

    Fitzgerald, G.; Lee, T.J.; Schaefer, H.F. III; Bartlett, R.J.

    1985-01-01

    The straight chain isomer H--O--O--O--O--H of H 2 O 4 is of considerable current interest in combustion and atmospheric chemistry. Ab initio quantum mechanical methods have been used to study the geometrical structure, energetics, and vibrational frequencies of this species. Double zeta (DZ) and double zeta plus polarization (DZ+P) basis sets have been used in this theoretical study, the latter designated O(9s5p1d/4s2p1d), H(4s1p/2s1p). These basis sets have been employed in conjunction with self--consistent field (SCF)= and configuration interaction (CI) methods, including variationally up to 470 935 configurations. For the straight chain isomer, stationary points of symmetry C/sub 2h/, C/sub i/, and C 1 have been identified, and correspond to Hessian indices 3,1, and 0, respectively. The equilibrium geometry, having no elements of symmetry at all, is relatively unique. The highest level of theory (unlinked cluster corrected DZ+P CI) predicts the straight chain structure of H 2 O 4 to lie slightly lower in total energy than the cyclic two-hydrogen bond isomer

  8. Carboxymethyl chitosan based nanocomposites containing chemically bonded quantum dots and magnetic nanoparticles

    Science.gov (United States)

    Ding, Yongling; Yin, Hong; Chen, Rui; Bai, Ru; Chen, Chunying; Hao, Xiaojuan; Shen, Shirley; Sun, Kangning; Liu, Futian

    2018-03-01

    A biocompatible nanocomposite consisting of fluorescent quantum dots (QDs) and magnetic nanoparticles (MNPs) has been constructed via carboxymethyl chitosan (CMCS), resulting in magnetic-fluorescent nanoparticles (MFNPs). In these MFNPs, QDs and MNPs are successfully conjugated via covalent bonds onto the surface of CMCS. The composite retains favorable magnetic and fluorescent properties and shows a good colloidal stability in physiological environments. Folate (FA) as a specific targeting ligand was further incorporated into the nanocomposites to form a delivery vehicle with a targeting function. The therapeutic activity was achieved by loading chemotherapeutic drug doxorubicin (DOX) through electrostatic and hydrophobic interactions. The cumulative DOX release profile shows pH-sensitive. Both flow cytometry analysis and confocal laser scanning microscopic observation suggested that these nanocomposites were uptaken by cancer cells via FA receptor-mediated endocytosis pathway. In summary, the CMCS based nanocomposites developed in this work have a great potential for effective cancer-targeting and drug delivery, as well as in situ cellular imaging.

  9. Chemical characterization of the gels produced by the diazotrophic bacteria Rhizobium tropici and Mesorhizobium sp

    International Nuclear Information System (INIS)

    Monteiro, Nilson Kobori; Aranda-Selverio, Gabriel; Exposti, Diego Tadeu Degli; Silva, Maria de Lourdes Corradi da; Lemos, Eliana Gertrudes Macedo; Campanharo, Joao Carlos; Silveira, Joana Lea Meira

    2012-01-01

    The exopolysaccharides with characteristics of gel produced by Rhizobium tropici (EPSRT) and Mesorhizobium sp (EPSMR) are acidic heteropolysaccharide composed mainly of glucose and galactose in a molar ratio of 4:1 and 5:1 respectively, with traces of mannose (∼ 1%). Chemical analysis showed the presence of uronic acid, pyruvate and acetyl-substituents in the structures of both polymers. Experiments of gel permeation chromatography and polyacrylamide gel electrophoresis showed that EPSRT and EPSMR are homogeneous molecules with low grade of polydispersity. The EPS were characterized using spectroscopic techniques of FT-IR, 1 H and 13 C-NMR. (author)

  10. Ion transport by gating voltage to nanopores produced via metal-assisted chemical etching method

    Science.gov (United States)

    Van Toan, Nguyen; Inomata, Naoki; Toda, Masaya; Ono, Takahito

    2018-05-01

    In this work, we report a simple and low-cost way to create nanopores that can be employed for various applications in nanofluidics. Nano sized Ag particles in the range from 1 to 20 nm are formed on a silicon substrate with a de-wetting method. Then the silicon nanopores with an approximate 15 nm average diameter and 200 μm height are successfully produced by the metal-assisted chemical etching method. In addition, electrically driven ion transport in the nanopores is demonstrated for nanofluidic applications. Ion transport through the nanopores is observed and could be controlled by an application of a gating voltage to the nanopores.

  11. Vibrationally Excited Carbon Monoxide Produced via a Chemical Reaction Between Carbon Vapor and Oxygen

    Science.gov (United States)

    Jans, Elijah R.; Eckert, Zakari; Frederickson, Kraig; Rich, Bill; Adamovich, Igor V.

    2017-06-01

    Measurements of the vibrational distribution function of carbon monoxide produced via a reaction between carbon vapor and molecular oxygen has shown a total population inversion on vibrational levels 4-7. Carbon vapor, produced using an arc discharge to sublimate graphite, is mixed with an argon oxygen flow. The excited carbon monoxide is vibrationally populated up to level v=14, at low temperatures, T=400-450 K, in a collision-dominated environment, 15-20 Torr, with total population inversions between v=4-7. The average vibrational energy per CO molecule formed by the reaction is 0.6-1.2 eV/molecule, which corresponds to 10-20% of the reaction enthalpy. Kinetic modeling of the flow reactor, including state specific vibrational processes, was performed to infer the vibrational distribution of the products of the reaction. The results show viability of developing of a new chemical CO laser from the reaction of carbon vapor and oxygen.

  12. Chemical/structural characterization of carbon nanoparticles produced by laser pyrolysis and used for nanotube growth

    International Nuclear Information System (INIS)

    Orlanducci, S.; Valentini, F.; Piccirillo, S.; Terranova, M.L.; Botti, S.; Ciardi, R.; Rossi, M.; Palleschi, G.

    2004-01-01

    Carbon nanoparticles produced by CO 2 laser pyrolysis have been investigated using morphological and structural probes such as high-resolution scanning electron microscopy, transmission electron microscopy, Raman spectroscopy and electron diffraction, as well as chemical probes, such as gas chromatography-mass spectrometry and fast atom bombardment-mass spectrometry. The produced particles resulted to have a spherical shape and a diameter of about 50 nm with graphitic domains of the order of 80 A. They contain appreciable fractions of polycyclic aromatic hydrocarbons, which can be extracted with toluene, as well as fullerene units. The implications of these results for the use of carbon nanopowders in the carbon nanotube synthesis are also discussed

  13. Hydroxyapatite, fluor-hydroxyapatite and fluorapatite produced via the sol-gel method: bonding to titanium and scanning electron microscopy.

    Science.gov (United States)

    Tredwin, Christopher J; Georgiou, George; Kim, Hae-Won; Knowles, Jonathan C

    2013-05-01

    Hydroxyapatite (HA), fluor-hydroxyapatite (FHA) with varying levels of fluoride ion substitution and fluorapatite (FA) production has been characterised and optimised by the sol-gel method and the dissolution and biological properties of these materials were investigated. It was the objective of this study to investigate the potential bond strength and interaction of these materials with titanium. HA, FHA and FA were synthesised by a sol-gel method. Calcium nitrate and triethyl phosphite were used as precursors under an ethanol-water based solution. Different amounts of ammonium fluoride (NH4F) were incorporated for the preparation of the FHA and FA sol-gels. Using a spin coating technique the sol-gels were coated onto commercially pure titanium disks and crystallised at various temperatures. Using scanning electron microscopy (SEM) and elemental analysis, the surface characteristics, coating thickness and interaction of the Ti substrate and coating were investigated. The bond strengths of the coating to the Ti were investigated using an Instron Universal Load Testing Machine. Statistical analysis was performed with a two-way analysis of variance and post hoc testing with a Bonferroni correction. (1) Coating speed inversely influenced the coating thickness. (2) Increasing fluoride ion substitution and heating temperature significantly increased bond strength and (3) increasing fluoride ion substitution increased the coating thickness. FHA and FA synthesised using the sol-gel technique may offer a superior alternative to coating titanium implants with HA and plasma spraying. HA, FHA and FA materials synthesised by the sol-gel method may also have a use as bone grafting materials. Copyright © 2013 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

  14. Research Update: Mechanical properties of metal-organic frameworks – Influence of structure and chemical bonding

    Directory of Open Access Journals (Sweden)

    Wei Li

    2014-12-01

    Full Text Available Metal-organic frameworks (MOFs, a young family of functional materials, have been attracting considerable attention from the chemistry, materials science, and physics communities. In the light of their potential applications in industry and technology, the fundamental mechanical properties of MOFs, which are of critical importance for manufacturing, processing, and performance, need to be addressed and understood. It has been widely accepted that the framework topology, which describes the overall connectivity pattern of the MOF building units, is of vital importance for the mechanical properties. However, recent advances in the area of MOF mechanics reveal that chemistry plays a major role as well. From the viewpoint of materials science, a deep understanding of the influence of chemical effects on MOF mechanics is not only highly desirable for the development of novel functional materials with targeted mechanical response, but also for a better understanding of important properties such as structural flexibility and framework breathing. The present work discusses the intrinsic connection between chemical effects and the mechanical behavior of MOFs through a number of prototypical examples.

  15. Synthesis, vibrational and quantum chemical investigations of hydrogen bonded complex betaine dihydrogen selenite

    Science.gov (United States)

    Arjunan, V.; Marchewka, Mariusz K.; Kalaivani, M.

    2012-10-01

    The molecular complex of betaine with selenious acid namely, betaine dihydrogen selenite (C5H13NO5Se, BDHSe) was synthesised by the reaction of betaine and SeO2 in a 1:1:1 solution of isopropanol, methanol and water. Crystals were grown from this solution by cooling to 253 K for few days. The complex was formed without accompanying proton transfer from selenious acid molecule to betaine. The complete vibrational assignments and analysis of BDHSe have been performed by FTIR, FT-Raman and far-infrared spectral studies. More support on the experimental findings was added from the quantum chemical studies performed with DFT (B3LYP) method using 6-311++G∗∗, 6-31G∗∗, cc-pVDZ and 3-21G basis sets. The structural parameters, energies, thermodynamic parameters and the NBO charges of BDHSe were determined by the DFT method. The 1H and 13C isotropic chemical shifts (δ ppm) of BDHSe with respect to TMS were also calculated using the gauge independent atomic orbital (GIAO) method and compared with the experimental data. SHG experiment was carried out using Kurtz-Perry powder technique. The efficiency of second harmonic generation for BDHSe was estimated relatively to KDP: deff = 0.97 deff (KDP).

  16. The Cosmic-Chemical Bond: Chemistry from the Big Bang to Planet Formation

    Science.gov (United States)

    Williams, D. A.; Hartquist, T. W.

    2013-01-01

    Introducing astrochemistry to a wide audience, this book describes how molecules formed in chemical reactions occur in a range of environments in interstellar and circumstellar space, from shortly after the Big Bang up to the present epoch. Stressing that chemistry in these environments needs to be "driven", it helps identify these drivers and the various chemical networks that operate giving rise to signature molecules that enable the physics of the region to be better understood. The book emphasises, in a non-mathematical way, the chemistry of the Milky Way Galaxy and its planet-forming regions, describes how other galaxies may have rather different chemistries and shows how chemistry was important even in the Early Universe when most of the elements had yet to be formed. This book will appeal to anyone with a general interest in chemistry, from students to professional scientists working in interdisciplinary areas and non-scientists fascinated by the evolving and exciting story of chemistry in the cosmos.

  17. Research Update: Mechanical properties of metal-organic frameworks - Influence of structure and chemical bonding

    Science.gov (United States)

    Li, Wei; Henke, Sebastian; Cheetham, Anthony K.

    2014-12-01

    Metal-organic frameworks (MOFs), a young family of functional materials, have been attracting considerable attention from the chemistry, materials science, and physics communities. In the light of their potential applications in industry and technology, the fundamental mechanical properties of MOFs, which are of critical importance for manufacturing, processing, and performance, need to be addressed and understood. It has been widely accepted that the framework topology, which describes the overall connectivity pattern of the MOF building units, is of vital importance for the mechanical properties. However, recent advances in the area of MOF mechanics reveal that chemistry plays a major role as well. From the viewpoint of materials science, a deep understanding of the influence of chemical effects on MOF mechanics is not only highly desirable for the development of novel functional materials with targeted mechanical response, but also for a better understanding of important properties such as structural flexibility and framework breathing. The present work discusses the intrinsic connection between chemical effects and the mechanical behavior of MOFs through a number of prototypical examples.

  18. The Synthesis of Silver Nanoparticles Produced by Chemical Reduction of Silver Salt Solution

    International Nuclear Information System (INIS)

    Sri Budi Harmani; Dewi Sondari; Agus Haryono

    2008-01-01

    Described in this research are the synthesis of silver nanoparticle produced by chemical reduction of silver salt (silver nitrate AgNO 3 ) solution. As a reducer, sodium citrate (C 6 H 5 O 7 Na 3 ) was used. Preparation of silver colloid is done by using chemical reduction method. In typical experiment 150 ml of 1.10 -3 M AgNO 3 solution was heated with temperature variation such as 90, 100, 110 degree of Celsius. To this solution 15 ml of 1 % trisodium citrate was added into solution drop by drop during heating. During the process, solution was mixed vigorously. Solution was heated until colour's change is evident (pale yellow solution is formed). Then it was removed from the heating element and stirred until cooled to room temperature. Experimental result showed that diameter of silver nanoparticles in colloid solution is about 28.3 nm (Ag colloid, 90 o C); 19.9 nm (Ag colloid, 100 o C)and 26.4 nm (Ag colloid, 110 o C). Characterization of the silver nanoparticle colloid conducted by using UV-Vis Spectroscopy, Particles Size Analyzer (PSA) and Scanning Electron Microscope (SEM) indicate the produced structures of silver nanoparticles. (author)

  19. In-situ chemical reduction produced graphene paper for flexible supercapacitors with impressive capacitive performance

    Science.gov (United States)

    Ye, Xingke; Zhu, Yucan; Tang, Zhonghua; Wan, Zhongquan; Jia, Chunyang

    2017-08-01

    For practical applications of graphene-based materials in flexible supercapacitors, a technological breakthrough is currently required to fabricate high-performance graphene paper by a facile method. Herein, highly conductive (∼6900 S m-1) graphene paper with loose multilayered structure is produced by a high-efficiency in-situ chemical reduction process, which assembles graphite oxide suspensions into film and simultaneously conducts chemical reduction. Graphene papers with different parameters (including different types and doses of reductants, different thicknesses and areas of films) are successfully fabricated through this in-situ chemical reduction method. Meanwhile, the influences of the graphene papers with different parameters upon the supercapacitor performance are systematically investigated. Flexible supercapacitor based on the graphene paper exhibits high areal capacitance (152.4 mF cm-2 at current density of 2.0 mA cm-2 in aqueous electrolyte), and excellent rate performance (88.7% retention at 8.0 mA cm-2). Furthermore, bracelet-shaped all-solid supercapacitor with fascinating cycling stability (96.6% retention after 10 000 cycles) and electrochemical stability (an almost negligible capacity loss under different bending states and 99.6% retention after 4000 bending cycles) is established by employing the graphene paper electrode material and polymer electrolyte.

  20. Physico-chemical properties of Pd nanoparticles produced by Pulsed Laser Ablation in different organic solvents

    International Nuclear Information System (INIS)

    Cristoforetti, Gabriele; Pitzalis, Emanuela; Spiniello, Roberto; Ishak, Randa; Giammanco, Francesco; Muniz-Miranda, Maurizio; Caporali, Stefano

    2012-01-01

    Palladium nanoparticles are arousing an increasing interest because of their strong activity in heterogeneous catalysis in a wide range of reactions. Driven by the interest of producing Pd nanoparticles to be deposited for catalysis over hydrophobic supports, we investigated their synthesis via Pulsed Laser Ablation in Liquid in several organic solvents, as acetone, ethanol, 2-propanol, toluene, n-hexane. The colloids were produced by using a Nd:YAG ns laser and without the addition of surfactant agents. The morphology, composition, stability and oxidation state of the obtained nanoparticles were investigated by TEM-EDS analysis, UV-vis spectroscopy, X-ray Photoelectron Spectroscopy and micro-Raman spectroscopy. The results evidence that the nature of the solvent influences both the yield and the physico-chemical properties of the produced nanoparticles. While in acetone and alcohols spheroidal, non aggregated and stable particles are obtained, in case of toluene and n-hexane few unstable particles surrounded by a gel-like material are produced. Raman/XPS measurements suggest the presence of amorphous or graphitic carbon onto crystalline Pd nanoparticles, which could have hindered their growth and determined the observed smaller sizes if compared to nanoparticles produced in water. The stability of Pd colloids obtained in acetone and alcohols was attributed to adsorbed anions like enolates or alcoholates; non polar solvents like toluene and n-hexane, unable to give rise to adsorbed anionic species, cannot provide any stabilization to the palladium nanoparticles. XPS analyses also evidenced a partial oxidation of particles surface, with a ratio Pd 2+ :Pd 0 of 1:2.5 and 1:4 in acetone and ethanol, respectively.

  1. Tribological properties of nitrogen-containing amorphous carbon film produced by dc plasma chemical vapor deposition

    International Nuclear Information System (INIS)

    Zhang Wei; Wazumi, Koichiro; Tanaka, Akihiro; Koga, Yoshinori

    2003-01-01

    The nitrogen-contained amorphous carbon (a-C:N) films were deposited in a dc plasma chemical vapor deposition system with different substrate bias voltages. The structural, mechanical, and tribological properties of the a-C:N films were investigated. The influence of the bias voltage on the tribological behaviors of the a-C:N films was evaluated under various environments (dry air, O 2 , N 2 , and vacuum) using a ball-on-disk friction tester. It showed that the sp 3 C and hydrogen concentration of the a-C:N films decreases with increasing the bias voltage. However, the nitrogen concentration increases with increasing the bias voltage. As a result, the hardness and internal stress decrease and the critical load for fracturing increases as the substrate bias increases. For the tribological properties of the a-C:N films, the friction coefficient of the films slightly decreases in the environments of N 2 , O 2 , or dry air, but increases slightly in the vacuum environment by increasing the bias voltage. It indicates that the incorporated nitrogen in the a-C:N films would decrease the friction coefficient of the films in N 2 or O 2 environments, but slightly increases the friction coefficient of the films in a vacuum. The excellent wear resistance of the a-C:N films, in the level of 10 -9 -10 -8 mm 3 /Nm, can be observed in N 2 , vacuum, and dry air environments. In addition, the effect of the bias voltage on the wear rate of the a-C:N films becomes less obvious by nitrogen incorporation. So, we suggest the incorporated nitrogen, which bonded to carbon and restrained the increase of the fraction of sp 2 C-C, would restrain the wear of the a-C:N films in different environments, especially in dry air

  2. Chemical allergens stimulate human epidermal keratinocytes to produce lymphangiogenic vascular endothelial growth factor

    Energy Technology Data Exchange (ETDEWEB)

    Bae, Ok-Nam [College of Pharmacy, Institute of Pharmaceutical Science and Technology, Hanyang University, Ansan 426-791 (Korea, Republic of); Ahn, Seyeon; Jin, Sun Hee; Hong, Soo Hyun; Lee, Jinyoung [College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul 151-742 (Korea, Republic of); Kim, Eun-Sun [College of Pharmacy, Institute of Pharmaceutical Science and Technology, Hanyang University, Ansan 426-791 (Korea, Republic of); Jeong, Tae Cheon [College of Pharmacy, Yeungnam University, Gyeongsan 712-749 (Korea, Republic of); Chun, Young-Jin [College of Pharmacy, Chung-Ang University, Seoul 156-756 (Korea, Republic of); Lee, Ai-Young, E-mail: leeay@duih.org [Department of Dermatology, Dongguk University Ilsan Hospital, Goyang 410-773 (Korea, Republic of); Noh, Minsoo, E-mail: minsoo@alum.mit.edu [College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul 151-742 (Korea, Republic of)

    2015-03-01

    Allergic contact dermatitis (ACD) is a cell-mediated immune response that involves skin sensitization in response to contact with various allergens. Angiogenesis and lymphangiogenesis both play roles in the allergic sensitization process. Epidermal keratinocytes can produce vascular endothelial growth factor (VEGF) in response to UV irradiation and during wound healing. However, the effect of haptenic chemical allergens on the VEGF production of human keratinocytes, which is the primary contact site of toxic allergens, has not been thoroughly researched. We systematically investigated whether immune-regulatory cytokines and chemical allergens would lead to the production of VEGF in normal human keratinocytes (NHKs) in culture. VEGF production significantly increased when NHKs were treated with IFNγ, IL-1α, IL-4, IL-6, IL-17A, IL-22 or TNFα. Among the human sensitizers listed in the OECD Test Guideline (TG) 429, we found that CMI/MI, DNCB, 4-phenylenediamine, cobalt chloride, 2-mercaptobenzothiazole, citral, HCA, cinnamic alcohol, imidazolidinyl urea and nickel chloride all significantly upregulated VEGF production in NHKs. In addition, common human haptenic allergens such as avobenzone, formaldehyde and urushiol, also induced the keratinocyte-derived VEGF production. VEGF upregulation by pro-inflammatory stimuli, IFNγ, DNCB or formaldehyde is preceded by the production of IL-8, an acute inflammatory phase cytokine. Lymphangiogenic VEGF-C gene transcription was significantly increased when NHKs were treated with formaldehyde, DNCB or urushiol, while transcription of VEGF-A and VEGF-B did not change. Therefore, the chemical allergen-induced VEGF upregulation is mainly due to the increase in lymphangiogenic VEGF-C transcription in NHKs. These results suggest that keratinocyte-derived VEGF may regulate the lymphangiogenic process during the skin sensitization process of ACD. - Highlights: • Pro-inflammatory cytokines induced VEGF production in normal human

  3. Chemical allergens stimulate human epidermal keratinocytes to produce lymphangiogenic vascular endothelial growth factor

    International Nuclear Information System (INIS)

    Bae, Ok-Nam; Ahn, Seyeon; Jin, Sun Hee; Hong, Soo Hyun; Lee, Jinyoung; Kim, Eun-Sun; Jeong, Tae Cheon; Chun, Young-Jin; Lee, Ai-Young; Noh, Minsoo

    2015-01-01

    Allergic contact dermatitis (ACD) is a cell-mediated immune response that involves skin sensitization in response to contact with various allergens. Angiogenesis and lymphangiogenesis both play roles in the allergic sensitization process. Epidermal keratinocytes can produce vascular endothelial growth factor (VEGF) in response to UV irradiation and during wound healing. However, the effect of haptenic chemical allergens on the VEGF production of human keratinocytes, which is the primary contact site of toxic allergens, has not been thoroughly researched. We systematically investigated whether immune-regulatory cytokines and chemical allergens would lead to the production of VEGF in normal human keratinocytes (NHKs) in culture. VEGF production significantly increased when NHKs were treated with IFNγ, IL-1α, IL-4, IL-6, IL-17A, IL-22 or TNFα. Among the human sensitizers listed in the OECD Test Guideline (TG) 429, we found that CMI/MI, DNCB, 4-phenylenediamine, cobalt chloride, 2-mercaptobenzothiazole, citral, HCA, cinnamic alcohol, imidazolidinyl urea and nickel chloride all significantly upregulated VEGF production in NHKs. In addition, common human haptenic allergens such as avobenzone, formaldehyde and urushiol, also induced the keratinocyte-derived VEGF production. VEGF upregulation by pro-inflammatory stimuli, IFNγ, DNCB or formaldehyde is preceded by the production of IL-8, an acute inflammatory phase cytokine. Lymphangiogenic VEGF-C gene transcription was significantly increased when NHKs were treated with formaldehyde, DNCB or urushiol, while transcription of VEGF-A and VEGF-B did not change. Therefore, the chemical allergen-induced VEGF upregulation is mainly due to the increase in lymphangiogenic VEGF-C transcription in NHKs. These results suggest that keratinocyte-derived VEGF may regulate the lymphangiogenic process during the skin sensitization process of ACD. - Highlights: • Pro-inflammatory cytokines induced VEGF production in normal human

  4. First-principles investigation of the structure and synergistic chemical bonding of Ag and Mg at the Al | Ω interface in a Al-Cu-Mg-Ag alloy

    International Nuclear Information System (INIS)

    Sun Lipeng; Irving, Douglas L.; Zikry, Mohammed A.; Brenner, D.W.

    2009-01-01

    Density functional theory was used to characterize the atomic structure and bonding of the Al | Ω interface in a Al-Cu-Mg-Ag alloy. The most stable interfacial structure was found to be connected by Al-Al bonds with a hexagonal Al lattice on the surface of the Ω phase sitting on the vacant hollow sites of the Al {1 1 1} matrix plane. The calculations predict that when substituted separately for Al at this interface, Ag and Mg do not enhance the interface stability through chemical bonding. Combining Ag and Mg, however, was found to chemically stabilize this interface, with the lowest-energy structure examined being a bi-layer with Ag atoms adjacent to the Al matrix and Mg adjacent to the Ω phase. This study provides an atomic arrangement for the interfacial bi-layer observed experimentally in this alloy.

  5. Chemically bonded carbon nanotubes on modified gold substrate as novel unbreakable solid phase microextraction fiber

    International Nuclear Information System (INIS)

    Bagheri, H.; Ayazi, Z.; Sistani, H.

    2011-01-01

    A new technique is introduced for preparation of an unbreakable fiber using gold wire as a substrate for solid phase microextraction (SPME). A gold wire is used as a solid support, onto which a first film is deposited that consists of a two-dimensional polymer obtained by hydrolysis of a self-assembled monolayer of 3-(trimethoxysilyl)-1-propanthiol. This first film is covered with a layer of 3-(triethoxysilyl)-propylamine. Next, a stationary phase of oxidized multi-walled carbon nanotubes was chemically bound to the surface. The synthetic strategy was verified by Fourier transform infrared spectroscopy and scanning electron microscopy. Thermal stability of new fiber was examined by thermogravimetric analysis. The applicability of the novel coating was verified by its employment as a SPME fiber for isolation of diazinon and fenthion, as model compounds. Parameters influencing the extraction process were optimized to result in limits of detection as low as 0.2 ng mL -1 for diazinon, and 0.3 ng mL -1 for fenthion using the time-scheduled selected ion monitoring mode. The method was successfully applied to real water, and the recoveries for spiked samples were 104% for diazinon and 97% for fenthion. (author)

  6. Tailoring structures through two-step annealing process in nanostructured aluminum produced by accumulative roll-bonding

    DEFF Research Database (Denmark)

    Kamikawa, Naoya; Huang, Xiaoxu; Hansen, Niels

    2008-01-01

    temperature before annealing at high temperature. By this two-step process, the structure is homogenized and the stored energy is reduced significantly during the first annealing step. As an example, high-purity aluminum has been deformed to a total reduction of 98.4% (equivalent strain of 4.......8) by accumulative roll-bonding at room temperature. Isochronal annealing for 0.5 h of the deformed samples shows the occurrence of recrystallization at 200 °C and above. However, when introducing an annealing step for 6 h at 175 °C, no significant recrystallization is observed and relatively homogeneous structures...... are obtained when the samples afterwards are annealed at higher temperatures up to 300 °C. To underpin these observations, the structural evolution has been characterized by transmission electron microscopy, showing that significant annihilation of high-angle boundaries, low-angle dislocation boundaries...

  7. Rapid protein fold determination using secondary chemical shifts and cross-hydrogen bond 15N-13C’ scalar couplings (3hbJNC’)

    NARCIS (Netherlands)

    Bonvin, A.M.J.J.; Houben, K.; Guenneugues, M.N.L.; Kaptein, R.; Boelens, R.

    2001-01-01

    The possibility of generating protein folds at the stage of backbone assignment using structural restraints derived from experimentally measured cross-hydrogen bond scalar couplings and secondary chemical shift information is investigated using as a test case the small alpha/beta protein

  8. Survival of bonded lingual retainers with chemical or photo polymerization over a 2-year period: a single-center, randomized controlled clinical trial

    NARCIS (Netherlands)

    Pandis, N.; Fleming, P.S.; Kloukos, D.; Polychronopoulou, A.; Katsaros, C.; Eliades, T.

    2013-01-01

    INTRODUCTION: The objective of this trial was to compare the survival rates of mandibular lingual retainers bonded with either chemically cured or light-cured adhesive after orthodontic treatment. METHODS: Patients having undergone orthodontic treatment at a private orthodontic office were randomly

  9. Mechanistic aspects of dinitrogen cleavage and hydrogenation to produce ammonia in catalysis and organometallic chemistry: relevance of metal hydride bonds and dihydrogen.

    Science.gov (United States)

    Jia, Hong-Peng; Quadrelli, Elsje Alessandra

    2014-01-21

    Dinitrogen cleavage and hydrogenation by transition-metal centers to produce ammonia is central in industry and in Nature. After an introductory section on the thermodynamic and kinetic challenges linked to N2 splitting, this tutorial review discusses three major classes of transition-metal systems (homogeneous, heterogeneous and biological) capable of achieving dissociation and hydrogenation of dinitrogen. Molecular complexes, solid-state Haber-Bosch catalytic systems, silica-supported tantalum hydrides and nitrogenase will be discussed. Emphasis is focused on the reaction mechanisms operating in the process of dissociation and hydrogenation of dinitrogen, and in particular on the key role played by metal hydride bonds and by dihydrogen in such reactions.

  10. Chemical, chromatic, and sensory attributes of 6 red wines produced with prefermentative cold soak.

    Science.gov (United States)

    Casassa, L Federico; Bolcato, Esteban A; Sari, Santiago E

    2015-05-01

    Six red grape cultivars, Barbera D'Asti, Cabernet Sauvignon, Malbec, Merlot, Pinot Noir and Syrah, were produced with or without prefermentative cold soak (CS). Cold soak had no effect on the basic chemical composition of the wines. At pressing, CS wines were more saturated and with a higher red component than control wines. After 1 year of bottle aging, CS wines retained 22% more anthocyanins than control wines, but tannins and total phenolics remained unaffected. Both saturation and the red component of colour were slightly higher in CS wines. From a sensory standpoint, CS only enhanced colour intensity in Barbera D'Asti and Cabernet Sauvignon wines, whereas it diminished colour intensity in Pinot Noir. Cold soak had no effect on perceived aroma, bitterness, astringency, and body of the wines. Principal Component Analysis suggested that the outcome of CS is contingent upon the specific cultivar to which the CS technique is applied. Copyright © 2014 Elsevier Ltd. All rights reserved.

  11. A Marine Sulfate-Reducing Bacterium Producing Multiple Antibiotics: Biological and Chemical Investigation

    Directory of Open Access Journals (Sweden)

    Xiaoliang Wang

    2009-07-01

    Full Text Available A marine sulfate-reducing bacterium SRB-22 was isolated by means of the agar shake dilution method and identified as Desulfovibrio desulfuricans by morphological, physiological and biochemical characteristics and 16S rDNA analysis. In the bioassay, its extract showed broad-spectrum antimicrobial activity using the paper disc agar diffusion method. This isolate showed a different antimicrobial profile than either ampicillin or nystatin and was found to produce at least eight antimicrobial components by bioautography. Suitable fermentation conditions for production of the active constituents were determined to be 28 day cultivation at 25 °C to 30 °C with a 10% inoculation ratio. Under these conditions, the SRB-22 was fermented, extracted and chemically investigated. So far an antimicrobial compound, mono-n-butyl phthalate, and an inactive compound, thymine, have been isolated and characterized.

  12. Overview of Chronic Oral Toxicity Values for Chemicals Present in Hydraulic Fracturing Fluids, Flowback and Produced Waters

    Science.gov (United States)

    as part of EPA's Hydraulic Fracturing Drinking Water Assessment, EPA is summarizing existing toxicity data for chemicals reported to be used in hydraulic fracturing fluids and/or found in flowback or produced waters from hydraulically fractured wells

  13. Chemical allergens stimulate human epidermal keratinocytes to produce lymphangiogenic vascular endothelial growth factor.

    Science.gov (United States)

    Bae, Ok-Nam; Ahn, Seyeon; Jin, Sun Hee; Hong, Soo Hyun; Lee, Jinyoung; Kim, Eun-Sun; Jeong, Tae Cheon; Chun, Young-Jin; Lee, Ai-Young; Noh, Minsoo

    2015-03-01

    Allergic contact dermatitis (ACD) is a cell-mediated immune response that involves skin sensitization in response to contact with various allergens. Angiogenesis and lymphangiogenesis both play roles in the allergic sensitization process. Epidermal keratinocytes can produce vascular endothelial growth factor (VEGF) in response to UV irradiation and during wound healing. However, the effect of haptenic chemical allergens on the VEGF production of human keratinocytes, which is the primary contact site of toxic allergens, has not been thoroughly researched. We systematically investigated whether immune-regulatory cytokines and chemical allergens would lead to the production of VEGF in normal human keratinocytes (NHKs) in culture. VEGF production significantly increased when NHKs were treated with IFNγ, IL-1α, IL-4, IL-6, IL-17A, IL-22 or TNFα. Among the human sensitizers listed in the OECD Test Guideline (TG) 429, we found that CMI/MI, DNCB, 4-phenylenediamine, cobalt chloride, 2-mercaptobenzothiazole, citral, HCA, cinnamic alcohol, imidazolidinyl urea and nickel chloride all significantly upregulated VEGF production in NHKs. In addition, common human haptenic allergens such as avobenzone, formaldehyde and urushiol, also induced the keratinocyte-derived VEGF production. VEGF upregulation by pro-inflammatory stimuli, IFNγ, DNCB or formaldehyde is preceded by the production of IL-8, an acute inflammatory phase cytokine. Lymphangiogenic VEGF-C gene transcription was significantly increased when NHKs were treated with formaldehyde, DNCB or urushiol, while transcription of VEGF-A and VEGF-B did not change. Therefore, the chemical allergen-induced VEGF upregulation is mainly due to the increase in lymphangiogenic VEGF-C transcription in NHKs. These results suggest that keratinocyte-derived VEGF may regulate the lymphangiogenic process during the skin sensitization process of ACD. Copyright © 2015 Elsevier Inc. All rights reserved.

  14. Engineering and Evolution of Saccharomyces cerevisiae to Produce Biofuels and Chemicals.

    Science.gov (United States)

    Turner, Timothy L; Kim, Heejin; Kong, In Iok; Liu, Jing-Jing; Zhang, Guo-Chang; Jin, Yong-Su

    To mitigate global climate change caused partly by the use of fossil fuels, the production of fuels and chemicals from renewable biomass has been attempted. The conversion of various sugars from renewable biomass into biofuels by engineered baker's yeast (Saccharomyces cerevisiae) is one major direction which has grown dramatically in recent years. As well as shifting away from fossil fuels, the production of commodity chemicals by engineered S. cerevisiae has also increased significantly. The traditional approaches of biochemical and metabolic engineering to develop economic bioconversion processes in laboratory and industrial settings have been accelerated by rapid advancements in the areas of yeast genomics, synthetic biology, and systems biology. Together, these innovations have resulted in rapid and efficient manipulation of S. cerevisiae to expand fermentable substrates and diversify value-added products. Here, we discuss recent and major advances in rational (relying on prior experimentally-derived knowledge) and combinatorial (relying on high-throughput screening and genomics) approaches to engineer S. cerevisiae for producing ethanol, butanol, 2,3-butanediol, fatty acid ethyl esters, isoprenoids, organic acids, rare sugars, antioxidants, and sugar alcohols from glucose, xylose, cellobiose, galactose, acetate, alginate, mannitol, arabinose, and lactose.

  15. Chemical and biological studies on sweet biscuits produced from irradiated phaseolus beans flour

    International Nuclear Information System (INIS)

    Nassef, A.E.

    2005-01-01

    This study was carried out to evaluate the chemical composition of beans such as minerals, amino acids, total carbohydrates and fiber to produce high quality sweet biscuits for treating some special diseases. In this study, the Phaseolus beans flour was used as a new source of very important composition. Beans flour was irradiated at two doses (0.5 and 1.0 KGy) for preservation. Sweet biscuits were made with supplementation of 5, 10, 15% beans flour. All samples of sweet biscuits were examined for chemical composition and organoleptic characteristics. Biological assay was carried out in rats maintained on 15% either irradiated or non-irradiated beans flour sweet biscuits through determining the weight gain, serum cholesterol and triglycerides and investigating the internal organs. The results obtained showed that sweet biscuits containing 15% Phaseolus beans flour had highest content of protein, minerals and fiber and scored a good grade. Weight gain, cholesterol and triglycerides levels were reduced comparable to control and there was no effect of irradiated beans flour on the internal organs

  16. Study of discharges produced by surface waves under medium and high pressure: application to chemical analysis

    International Nuclear Information System (INIS)

    Laye epouse Granier, Agnes

    1986-01-01

    This report deals with the study of microwave discharges produced in argon gas by surface waves in the 20-760 Torr pressure range. Application to chemical analysis by emission optical spectroscopy is also investigated. First of all we study the propagation of a surface wave in a bounded plasma in which the effective collision frequency for momentum transfer ν is higher than the excitation one. The axial electron density profile is determined from two diagnostic techniques, i.e., phase variations of the wave field and Stark broadening of H β line. Then we deduce the discharge characteristics ν, θ (maintaining power of an electron-ion pair) and E eff (effective electric field for discharge sustaining) from the electron density profile. Then an energy balance of the discharge is developed. It explains the change of operating conditions in the 20-50 Torr range. At low pressure the discharge is governed by ambipolar diffusion whereas at high pressure, the electrons are mainly lost by volume recombination of Ar 2 + . Finally, we report on chemical analysis experiment of gases (optimum sensibility in found near 100 Torr) and of metallic solutions sprayed by a graphite oven. Performances of such a design and ICP plasma torches are compared. (author) [fr

  17. Chemically produced nanostructured ODS-lanthanum oxide-tungsten composites sintered by spark plasma

    International Nuclear Information System (INIS)

    Yar, Mazher Ahmed; Wahlberg, Sverker; Bergqvist, Hans; Salem, Hanadi G.; Johnsson, Mats; Muhammed, Mamoun

    2011-01-01

    High purity W and W-0.9La 2 O 3 (wt.%) nanopowders were produced by a wet chemical route. The precursor was prepared by the reaction of ammonium paratungstate (APT) with lanthanum salt in aqueous solutions. High resolution electron microscopy investigations revealed that the tungstate particles were coated with oxide precipitates. The precursor powder was reduced to tungsten metal with dispersed lanthanum oxide. Powders were consolidated by spark plasma sintering (SPS) at 1300 and 1400 o C to suppress grain growth during sintering. The final grain size relates to the SPS conditions, i.e. temperature and heating rate, regardless of the starting powder particle size. Scanning electron microscopy revealed that oxide phases were mainly accumulated at grain boundaries while the tungsten matrix constituted of nanosized sub-grains. The transmission electron microscopy revealed that the tungsten grains consist of micron-scale grains and finer sub-grains. EDX analysis confirmed the presence of W in dispersed oxide phases with varying chemical composition, which evidenced the presence of complex oxide phases (W-O-La) in the sintered metals.

  18. Chemical composition of overland flow produced on soils covered with vegetative ash

    Directory of Open Access Journals (Sweden)

    M.B. Bodí

    2013-05-01

    Full Text Available The objective of this study was to ascertain the differences between the soluble elements of ash obtained under laboratory conditions and the dissolved in overland flow from soils covered with a layer of ash. The overland flow was obtained during series of rainfall simulations over soils covered with two different types of ash. This study indicates that the soluble elements released from ash can modify water quality increasing its pH, electrical conductivity and especially cation content. The nutrients solubilised are not necessarily the same as the elemental composition of ash itself. Runoff composition depends on the volume of water produced, on the solubility of the ash components and on the chemical interactions with water from rainfall and soil. After the first intense rain event, most of the elements are solubilised and lixiviated or washed out, however, some of them may increase in the runoff or soil water some weeks later due to chemical interactions with water from rainfall and soil nutrients.

  19. Extraction Tools for Identification of Chemical Contaminants in Estuarine and Coastal Waters to Determine Toxic Pressure on Primary Producers

    NARCIS (Netherlands)

    Booij, P; Sjollema, S.B.; Leonards, P.E.G.; de Voogt, P.; Stroomberg, G.J.; Vethaak, A.D.; Lamoree, M.H.

    2013-01-01

    The extent to which chemical stressors affect primary producers in estuarine and coastal waters is largely unknown. However, given the large number of legacy pollutants and chemicals of emerging concern present in the environment, this is an important and relevant issue that requires further study.

  20. Characterizations of arsenic-doped zinc oxide films produced by atmospheric metal-organic chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Weng, Li-Wei, E-mail: onlyway54@hotmail.com [Department of Electronic Engineering, College of Electrical Engineering and Computer Science, Chung Yuan Christian University, Chung-Li 32023, Taiwan (China); Uen, Wu-Yih, E-mail: uenwuyih@ms37.hinet.net [Department of Electronic Engineering, College of Electrical Engineering and Computer Science, Chung Yuan Christian University, Chung-Li 32023, Taiwan (China); Lan, Shan-Ming; Liao, Sen-Mao [Department of Electronic Engineering, College of Electrical Engineering and Computer Science, Chung Yuan Christian University, Chung-Li 32023, Taiwan (China); Yang, Tsun-Neng; Wu, Chih-Hung; Hong, Hwe-Fen; Ma, Wei-Yang [Institute of Nuclear Energy Research, P.O. Box 3-11, Lungtan 32500, Taiwan (China); Shen, Chin-Chang [Chemical Engineering Division, Institute of Nuclear Energy Research, Longtan Township, Taoyuan 32546, Taiwan (China)

    2013-07-15

    p-type ZnO films were prepared by atmospheric metal-organic chemical vapor deposition technique using arsine (AsH{sub 3}) as the doping source. The electrical and optical properties of arsenic-doped ZnO (ZnO:As) films fabricated at 450–600 °C with various AsH{sub 3} flow rates ranging from 8 to 21.34 μmol/min were analyzed and compared. Hall measurements indicate that stable p-type ZnO films with hole concentrations varying from 7.2 × 10{sup 15} to 5.8 × 10{sup 18} cm{sup −3} could be obtained. Besides, low temperature (17 K) photoluminescence spectra of all ZnO:As films also demonstrate the dominance of the line related to the neutral acceptor-bound exciton. Moreover, the elemental identity and chemical bonding information for ZnO:As films were examined by X-ray photoelectron spectroscopy. Based on the results obtained, the effects of doping conditions on the mechanism responsible for the p-type conduction were studied. Conclusively, a simple technique to fabricate good-quality p-type ZnO films has been recognized in this work. Depositing the film at 550 °C with an AsH{sub 3} flow rate of 13.72 μmol/min is appropriate for producing hole concentrations on the order of 10{sup 17} cm{sup −3} for it. Ultimately, by increasing the AsH{sub 3} flow rate to 21.34 μmol/min for doping and depositing the film at 600 °C, ZnO:As films with a hole concentration over 5 × 10{sup 18} cm{sup −3} together with a mobility of 1.93 cm{sup 2}V{sup −1} s{sup −1} and a resistivity of 0.494 ohm-cm can be achieved.

  1. Knudsen pump produced via silicon deep RIE, thermal oxidation, and anodic bonding processes for on-chip vacuum pumping

    Science.gov (United States)

    Van Toan, Nguyen; Inomata, Naoki; Trung, Nguyen Huu; Ono, Takahito

    2018-05-01

    This work describes the fabrication and evaluation of the Knudsen pump for on-chip vacuum pumping that works based on the principle of a thermal transpiration. Three AFM (atomic force microscope) cantilevers are integrated into small chambers with a size of 5 mm  ×  3 mm  ×  0.4 mm for the pump’s evaluation. Knudsen pump is fabricated using deep RIE (reactive ion etching), wet thermal oxidation and anodic bonding processes. The fabricated device is evaluated by monitoring the quality (Q) factor of the integrated cantilevers. The Q factor of the cantilever is increased from 300 -1150 in cases without and with a temperature difference approximately 25 °C between the top (the hot side at 40 °C) and bottom (the cold side at 15 °C) sides of the fabricated device, respectively. The evacuated chamber pressure of around 10 kPa is estimated from the Q factor of the integrated cantilevers.

  2. The chemical volatiles (semiochemicals) produced by neo tropical stink bugs (Hemiptera: Pentatomidae)

    Energy Technology Data Exchange (ETDEWEB)

    Moraes, Maria C.B.; Pareja, Martin; Laumann, Raul A.; Borges, Miguel [EMBRAPA Recursos Geneticos e Biotecnologia, Brasilia, DF (Brazil). Nucleo Tematico Controle Biologico

    2008-09-15

    In recent years the growing concern about environmental changes and how we are using the natural resources have triggered a search for natural products as alternatives to synthetic pesticides. The stink bugs produce a wide variety of chemical compounds (semiochemicals) that show potential to manage these insects. The stink bugs Chinavia impicticornis (Stal), C. ubica (Rolston), Dichelops melacanthus (Dallas), Euschistus heros (F.), Piezodorus guildinii (Westwood), Thyanta perditor (Westwood) and Tibraca limbativentris (Stal) had their blends of defensive compounds evaluated both qualitative and quantitatively. The main compounds identified on the glands of Brazilian stink bugs are: 2-alkenals, mainly the E isomer; saturated aliphatic hydrocarbons; and 4 oxo-(E)-2-alkenals. The first sex attractant determined from a stink bug was obtained from Nezara viridula L., and consists on a mix of two isomers cis - and trans bisabolene-epoxides. Later the soybean stink bug E. heros was also studied and its sex attractant was identified as three esters methyl: 2,6,10-trimethyl decanoate, methyl 2,6,10-trimethyl dodecanoate, and methyl E2, Z4-decadienoate. Recently, three new Brazilian sting bugs were studied and had their sex attractant elucidated. Males of T. perditor produce the ester, methyl 2E, 4Z, 6Z-decatrienoate. Whereas, the stink bug, P. guildinii has as sexual pheromone, the sesquiterpene beta-sesqui phellandrene, and the stink bug T. limbativentris produces as sex attractant the zingiberenol. In this review we discuss the advances obtained on the behaviour and identification of sex and defensive compound of stink bugs from Brazilian crops and the application of this knowledge to manage the stink bugs. (author)

  3. The chemical volatiles (semiochemicals) produced by neo tropical stink bugs (Hemiptera: Pentatomidae)

    International Nuclear Information System (INIS)

    Moraes, Maria C.B.; Pareja, Martin; Laumann, Raul A.; Borges, Miguel

    2008-01-01

    In recent years the growing concern about environmental changes and how we are using the natural resources have triggered a search for natural products as alternatives to synthetic pesticides. The stink bugs produce a wide variety of chemical compounds (semiochemicals) that show potential to manage these insects. The stink bugs Chinavia impicticornis (Stal), C. ubica (Rolston), Dichelops melacanthus (Dallas), Euschistus heros (F.), Piezodorus guildinii (Westwood), Thyanta perditor (Westwood) and Tibraca limbativentris (Stal) had their blends of defensive compounds evaluated both qualitative and quantitatively. The main compounds identified on the glands of Brazilian stink bugs are: 2-alkenals, mainly the E isomer; saturated aliphatic hydrocarbons; and 4 oxo-(E)-2-alkenals. The first sex attractant determined from a stink bug was obtained from Nezara viridula L., and consists on a mix of two isomers cis - and trans bisabolene-epoxides. Later the soybean stink bug E. heros was also studied and its sex attractant was identified as three esters methyl: 2,6,10-trimethyl decanoate, methyl 2,6,10-trimethyl dodecanoate, and methyl E2, Z4-decadienoate. Recently, three new Brazilian sting bugs were studied and had their sex attractant elucidated. Males of T. perditor produce the ester, methyl 2E, 4Z, 6Z-decatrienoate. Whereas, the stink bug, P. guildinii has as sexual pheromone, the sesquiterpene beta-sesqui phellandrene, and the stink bug T. limbativentris produces as sex attractant the zingiberenol. In this review we discuss the advances obtained on the behaviour and identification of sex and defensive compound of stink bugs from Brazilian crops and the application of this knowledge to manage the stink bugs. (author)

  4. Effects of lithium doping on microstructure, electrical properties, and chemical bonds of sol-gel derived NKN thin films

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Chun-Cheng [Department of Electrical Engineering, National Cheng Kung University, Tainan 701, Taiwan (China); Department of Mathematic and Physical Sciences, R.O.C. Air Force Academy, Kaohsiung 820, Taiwan (China); Chen, Chan-Ching; Weng, Chung-Ming [Department of Electrical Engineering, National Cheng Kung University, Tainan 701, Taiwan (China); Chu, Sheng-Yuan, E-mail: chusy@mail.ncku.edu.tw [Department of Electrical Engineering, National Cheng Kung University, Tainan 701, Taiwan (China); Center for Micro/Nano Science and Technology, National Cheng Kung University, Tainan 701, Taiwan (China); Hong, Cheng-Shong [Department of Electronic Engineering, National Kaohsiung Normal University, Kaohsiung 802, Taiwan (China); Tsai, Cheng-Che [Department of Digital Game and Animation Design, Tung-Fang Design University, Kaohsiung 829, Taiwan (China)

    2015-02-28

    Highly (100/110) oriented lead-free Li{sub x}(Na{sub 0.5}K{sub 0.5}){sub 1−x}NbO{sub 3} (LNKN, x = 0, 0.02, 0.04, and 0.06) thin films are fabricated on Pt/Ti/SiO{sub 2}/Si substrates via a sol-gel processing method. The lithium (Li) dopants modify the microstructure and chemical bonds of the LNKN films, and therefore improve their electrical properties. The optimal values of the remnant polarization (P{sub r} = 14.3 μC/cm{sup 2}), piezoelectric coefficient (d{sub 33} = 48.1 pm/V), and leakage current (<10{sup −5} A/cm{sup 2}) are obtained for a lithium addition of x = 0.04 (i.e., 4 at. %). The observation results suggest that the superior electrical properties are the result of an improved crystallization, a larger grain size, and a smoother surface morphology. It is shown that the ion transport mechanism is dominated by an Ohmic behavior under low electric fields and the Poole-Frenkel emission effect under high electric fields.

  5. Effects of lithium doping on microstructure, electrical properties, and chemical bonds of sol-gel derived NKN thin films

    International Nuclear Information System (INIS)

    Lin, Chun-Cheng; Chen, Chan-Ching; Weng, Chung-Ming; Chu, Sheng-Yuan; Hong, Cheng-Shong; Tsai, Cheng-Che

    2015-01-01

    Highly (100/110) oriented lead-free Li x (Na 0.5 K 0.5 ) 1−x NbO 3 (LNKN, x = 0, 0.02, 0.04, and 0.06) thin films are fabricated on Pt/Ti/SiO 2 /Si substrates via a sol-gel processing method. The lithium (Li) dopants modify the microstructure and chemical bonds of the LNKN films, and therefore improve their electrical properties. The optimal values of the remnant polarization (P r  = 14.3 μC/cm 2 ), piezoelectric coefficient (d 33  = 48.1 pm/V), and leakage current (<10 −5 A/cm 2 ) are obtained for a lithium addition of x = 0.04 (i.e., 4 at. %). The observation results suggest that the superior electrical properties are the result of an improved crystallization, a larger grain size, and a smoother surface morphology. It is shown that the ion transport mechanism is dominated by an Ohmic behavior under low electric fields and the Poole-Frenkel emission effect under high electric fields

  6. Diversity of Chemical Bonding and Oxidation States in MS 4 Molecules of Group 8 Elements

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Wei [Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Tsinghua University, Beijing 100084 P.R. China; Jiang, Ning [Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Tsinghua University, Beijing 100084 P.R. China; Schwarz, W. H. Eugen [Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Tsinghua University, Beijing 100084 P.R. China; Physical and Theoretical Chemistry, University of Siegen, Siegen 57068 Germany; Yang, Ping [Theoretical Division, Los Alamos National Laboratory, Los Alamos New Mexico 87545 USA; Environmental Molecular Science Laboratory, Pacific Northwest National Laboratory, Richland Washington 953002 USA; Li, Jun [Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Tsinghua University, Beijing 100084 P.R. China; Environmental Molecular Science Laboratory, Pacific Northwest National Laboratory, Richland Washington 953002 USA

    2017-07-11

    The geometric and electronic ground-state structures of six MS4 molecules (M = group-8 metals Fe, Ru, Os, Hs, Sm, and Pu) have been studied by using quantum-chemical density-functional and correlated wave-function approaches. The MS4 species are compared to analogous MO4 species recently investi-gated (Inorg. Chem. 2016, 55: 4616). Metal oxidation state (MOS) of high value VIII appears in low- spin singlet Td geometric species (Os,Hs)S4 and (Ru,Os,Hs)O4, whereas low MOS=II appears in high- spin septet D2d species Fe(S2)2 and (slightly excited) metastable Fe(O2)2. The ground states of all other molecules have intermediate MOS values, containing S2-, S22-, S21- (and resp. O2--, O1-, O22-, O21-) ligands, bonded by ionic, covalent and correlative contributions.

  7. Coteaching with senior students – a way to refine teachers' PCK for teaching chemical bonding in upper secondary school

    Science.gov (United States)

    Schultze, Felix; Nilsson, Pernilla

    2018-04-01

    During the last decade there has been on-going discussions about students' declining interest and low achievement in science. One of the reasons suggested for this decline is that teachers and students have different frames of reference, whereby teachers sometimes communicate science in the classroom in a way that is not accessible to the students. There is a lack of research investigating the effects of coteaching with senior students in science in upper secondary schools. To improve teaching and to narrow the gap between teachers' and students' different frames of references, this study investigates how an experienced chemistry teacher gains and refines her pedagogical content knowledge (PCK) by cooperating with two grade 12 students (age 18) as coteachers. The teacher and the two coteachers coplanned, cotaught and coevaluated lessons in chemical bonding in a grade 10 upper secondary class. Findings indicate that the coteachers contributed with their own learning experiences to help the teacher understand how students perceive difficult concepts. In such way, the coteachers were mediating between the teacher and the students, thus bridging the gap between the teacher and the students' frames of references. The teachers' PCK was refined which in turn lead to improved teaching strategies.

  8. High-Performance Epoxy-Resin-Bonded Magnets Produced from the Sm2Fe17Nx Powders Coated by Copper and Zinc Metals

    Science.gov (United States)

    Noguchi, Kenji; Machida, Ken-ichi; Adachi, Gin-ya

    2001-04-01

    Fine powders of Sm2Fe17Nx coated with copper metal reduced from CuCl2 and/or zinc metal subsequently derived by photo-decomposition of diethylzinc [Zn(C2H5)2] were prepared, and their magnetic properties were characterized in addition to those of epoxy-resin-bonded magnets produced from the coated powders (Cu/Sm2Fe17Nx, Zn/Sm2Fe17Nx and Zn/Cu/Sm2Fe17Nx). The remanence (Br) and maximum energy product [(\\mathit{BH})max] of double metal-coated Zn/Cu/Sm2Fe17Nx powders were maintained at higher levels than those of single Zn metal-coated Sm2Fe17Nx ones (Zn/Sm2Fe17Nx) even after heat treatment at 673 K since the oxidation resistance and thermal stability were effectively improved by formation of the thick and uniform protection layer on the surface of Sm2Fe17Nx particles. Moreover, the epoxy-resin-bonded magnets produced from the Zn/Cu/Sm2Fe17Nx powders possessed good corrosion resistance in air at 393 K which it resulted in the smaller thermal irreversible flux loss than that of uncoated and single Zn metal-coated Sm2Fe17Nx powders in the temperature range of above 393 K.

  9. Mechanical properties investigation on single-wall ZrO2 nanotubes: A finite element method with equivalent Poisson's ratio for chemical bonds

    Science.gov (United States)

    Yang, Xiao; Li, Huijian; Hu, Minzheng; Liu, Zeliang; Wärnå, John; Cao, Yuying; Ahuja, Rajeev; Luo, Wei

    2018-04-01

    A method to obtain the equivalent Poisson's ratio in chemical bonds as classical beams with finite element method was proposed from experimental data. The UFF (Universal Force Field) method was employed to calculate the elastic force constants of Zrsbnd O bonds. By applying the equivalent Poisson's ratio, the mechanical properties of single-wall ZrNTs (ZrO2 nanotubes) were investigated by finite element analysis. The nanotubes' Young's modulus (Y), Poisson's ratio (ν) of ZrNTs as function of diameters, length and chirality have been discussed, respectively. We found that the Young's modulus of single-wall ZrNTs is calculated to be between 350 and 420 GPa.

  10. Chemical and ruminal in vitro evaluation of Canadian canola meals produced over 4 years.

    Science.gov (United States)

    Broderick, Glen A; Colombini, Stefania; Costa, Sara; Karsli, Mehmet A; Faciola, Antonio P

    2016-10-01

    To test the effects of year and processing plant on the nutritional value of canola meal (CM), 3 CM samples/yr were collected from each of 12 Canadian production plants over 4yr (total=144). Samples of CM were analyzed for differences in chemical composition and for in vitro ruminal protein degradability using the Michaelis-Menten inhibitor in vitro (MMIIV) method. In the MMIIV method, protein degradation rate (kd) was estimated by 2 methods: from net release (i.e., blank corrected) of (1) ammonia plus AA determined by o-phthaldialdehyde fluorescence (OPAF) assay or (2) ammonia, AA, plus oligopeptides determined by o-phthaldialdehyde absorbance (OPAA) assay; rumen-undegradable protein (RUP) was computed assuming passage rates of 0.16 and 0.06/h for, respectively, soluble and insoluble protein. Casein, solvent soybean meal (SSBM), and expeller soybean meal (ESBM) were included in all incubations as standard proteins. Differences among years and plants were assessed using the mixed procedures of SAS. Small but significant differences were found in CM among years for chemical composition, including N solubility; some of these differences may have been related to changes in our analytical methods over time. However, adjustment of degradation activity of individual in vitro incubations based on the mean degradation activity over all incubations yielded kd and RUP that did not differ by year using either assay. Simultaneously incubating CM samples from 2yr in the same in vitro runs confirmed that no year effects existed for kd or RUP. Differences existed in chemical composition of CM among the 12 processing plants over the 4yr of sample collection. Moreover, consistent differences in kd and RUP were observed among plants: kd ranged from 0.069 to 0.113/h (OPAA assay) and 0.075 to 0.120/h (OPAF assay), and RUP estimates ranged from 51 to 43% (OPAA assay) and 49 to 41% (OPAF assay). Regression of kd on insoluble N content of CM yielded correlation coefficients (R(2

  11. Comparative study of microbiological, chemical and sensory properties of kefirs produced in Estonia, Latvia and Lithuania.

    Science.gov (United States)

    Anton, Dea; Raudsepp, Piret; Roasto, Mati; Meremäe, Kadrin; Kuusik, Sirje; Toomik, Peeter; Elias, Priit; Laikoja, Katrin; Kaart, Tanel; Lepiku, Martin; Püssa, Tõnu

    2016-02-01

    In the current study the microbiological, sensory and chemical properties of 24 kefirs (12 producers) from Estonian, Latvian and Lithuanian retail market were determined using gas chromatography (GC), high performance liquid chromatography (HPLC-MS/MS-Q-TOF and LC-ion trap MS/MS), spectrophotometry and other methods. Antihypertensive, angiotensin-converting enzyme (ACE) inhibiting, antioxidant and antibacterial peptides were found in the kefir samples. According to the results of principal component analysis of 200 most abundant compounds obtained with HPLC-MS/MS-Q-TOF analysis, Estonian kefirs differed from the rest. Kefirs of Latvian and Lithuanian origin showed similarities in several characteristics, probably related to the starter cultures and technological processes. The fatty acids composition of all Baltic kefirs was uniform. The antioxidant capacity of the kefirs varied slightly, whereas intermediate positive correlation (r = 0.32, P kefirs. Only one third of analysed kefirs met the requirements of the minimum sum of viable microorganisms, indicated in the Codex Standard for Fermented Milks.

  12. Chemical and biological studies on producing high quality biscuits with irradiated tomato wastes

    International Nuclear Information System (INIS)

    Nassef, A.E.

    2005-01-01

    The present investigation has been carried out to produce high quality biscuits for treatment of some special diseases. In this study, the total tomato processing wastes were used as new source of protein in which the most predominate elements were found to be phosphorus, potassium and magnesium. Phenyl alanine was found to be the first limiting amino acid, while lysine was the second limiting amino acid. It was found to contain about 30.66% fiber and 28.1% protein. The total tomato processing wastes remain unutilized and they not only add to the disposal problem, but also aggravate environmental pollution. Tomato wastes were irradiated in two doses (1.5 and 2.5 KGy) for preservation. Biscuits were made with supplementation of 5, 10 and 15% tomato wastes. All samples of biscuits were examined for chemical composition and organoleptic evaluation. Biological assay was carried out on rats fed biscuits containing 15% irradiated and non-irradiated tomato wastes. The weight gain, serum cholesterol and triglycerides were determined. Internal organs were also followed. The results obtained showed that 15% tomato wastes biscuit had the highest content of lysine, isoleucine and fiber (6.36, 2.72 and 24.80, respectively) and also scored a good grade. Weight gain, cholesterol and triglycerides were reduced comparable to control and there was no effect of irradiation on the rats internal organs

  13. Chemical Composition and Pharmacological Effects of Geopropolis Produced by Melipona quadrifasciata anthidioides.

    Science.gov (United States)

    Dos Santos, Cintia Miranda; Campos, Jaqueline Ferreira; Dos Santos, Helder Freitas; Balestieri, José Benedito Perrella; Silva, Denise Brentan; de Picoli Souza, Kely; Carollo, Carlos Alexandre; Estevinho, Leticia M; Dos Santos, Edson Lucas

    2017-01-01

    Stingless bees produce geopropolis, which is popularly described for its medicinal properties, but for which few scientific studies have demonstrated pharmacological effects. The objective of this study was to investigate the chemical composition of the geopropolis of Melipona quadrifasciata anthidioides and to evaluate its antioxidant, antimutagenic, anti-inflammatory, and antimicrobial activities. The composition of the hydroethanolic extract of geopropolis (HEG) included di- and trigalloyl and phenylpropanyl heteroside derivatives, flavanones, diterpenes, and triterpenes. HEG showed antioxidant action via the direct capture of free radicals and by inhibiting the levels of oxidative hemolysis and malondialdehyde in human erythrocytes under oxidative stress. HEG also reduced the frequency of gene conversion and the number of mutant colonies of S. cerevisiae . The anti-inflammatory action of HEG was demonstrated by the inhibition of hyaluronidase enzyme activity. In addition, HEG induced cell death in all evaluated gram-positive bacteria, gram-negative bacteria, and yeasts, including clinical isolates with antimicrobial drug resistance. Collectively, these results demonstrate the potential of M. q. anthidioides geopropolis for the prevention and treatment of various diseases related to oxidative stress, mutagenesis, inflammatory processes, and microbial infections.

  14. Chemical Composition and Pharmacological Effects of Geopropolis Produced by Melipona quadrifasciata anthidioides

    Directory of Open Access Journals (Sweden)

    Cintia Miranda dos Santos

    2017-01-01

    Full Text Available Stingless bees produce geopropolis, which is popularly described for its medicinal properties, but for which few scientific studies have demonstrated pharmacological effects. The objective of this study was to investigate the chemical composition of the geopropolis of Melipona quadrifasciata anthidioides and to evaluate its antioxidant, antimutagenic, anti-inflammatory, and antimicrobial activities. The composition of the hydroethanolic extract of geopropolis (HEG included di- and trigalloyl and phenylpropanyl heteroside derivatives, flavanones, diterpenes, and triterpenes. HEG showed antioxidant action via the direct capture of free radicals and by inhibiting the levels of oxidative hemolysis and malondialdehyde in human erythrocytes under oxidative stress. HEG also reduced the frequency of gene conversion and the number of mutant colonies of S. cerevisiae. The anti-inflammatory action of HEG was demonstrated by the inhibition of hyaluronidase enzyme activity. In addition, HEG induced cell death in all evaluated gram-positive bacteria, gram-negative bacteria, and yeasts, including clinical isolates with antimicrobial drug resistance. Collectively, these results demonstrate the potential of M. q. anthidioides geopropolis for the prevention and treatment of various diseases related to oxidative stress, mutagenesis, inflammatory processes, and microbial infections.

  15. Sea Cucumber Glycosides: Chemical Structures, Producing Species and Important Biological Properties.

    Science.gov (United States)

    Mondol, Muhammad Abdul Mojid; Shin, Hee Jae; Rahman, M Aminur; Islam, Mohamad Tofazzal

    2017-10-17

    Sea cucumbers belonging to echinoderm are traditionally used as tonic food in China and other Asian countries. They produce abundant biologically active triterpene glycosides. More than 300 triterpene glycosides have been isolated and characterized from various species of sea cucumbers, which are classified as holostane and nonholostane depending on the presence or absence of a specific structural unit γ(18,20)-lactone in the aglycone. Triterpene glycosides contain a carbohydrate chain up to six monosaccharide units mainly consisting of d-xylose, 3-O-methy-d-xylose, d-glucose, 3-O-methyl-d-glucose, and d-quinovose. Cytotoxicity is the common biological property of triterpene glycosides isolated from sea cucumbers. Besides cytotoxicity, triterpene glycosides also exhibit antifungal, antiviral and hemolytic activities. This review updates and summarizes our understanding on diverse chemical structures of triterpene glycosides from various species of sea cucumbers and their important biological activities. Mechanisms of action and structural-activity relationships (SARs) of sea cucumber glycosides are also discussed briefly.

  16. Chemical evaluation of strawberry plants produced by tissue culturing of gamma irradiated seedlings

    International Nuclear Information System (INIS)

    Maraei, R.W.

    2007-01-01

    studies were conducted to evaluate the influence of gamma irradiation as a supplementary factor precedes tissue culture application on strawberry seedlings (c.v.Rosa Linda). the strawberry seedling were irradiated using 8 doses of co 60 gamma rays 50.75.100.125 ,150,250, 350 and 500 gray. tissue culture technique was applied on irradiated and unirradiated strawberry seedling. different characteristics of plantlets, plant and fruit of strawberry produced from the double treatment (irradiation followed by tissue culture) were studied as well as the early, total and exportable fruit yields. data indicated that, low radiation doses 50,75 and 100 gray increased all morphological and chemical characteristics of the plantlets, plant and fruit of strawberry, whereas radiation doses higher than 100 gray decreased them significantly. moreover 350 and gray were lethal doses. radiation dose 50 gray increased the survival percentage and the length of plantlets by 1.5% and 50% respectively more than the unirradiated treatment in all multiplication stages

  17. Chemical effects produced by the ionizing radiation in the mercury beating heart reaction

    International Nuclear Information System (INIS)

    Castillo-Rojas, S.; Burillo, G.; Gonzalez-Chavez, J.L.; Vicente, L.

    2002-01-01

    Complete text of publication follows. In a recent paper we have shown the existence of complex modes of oscillation in the study of the extinction dynamics of the mercury beating heart reaction. It was proposed that one of the species responsible for the oscillatory movements of this reaction is the mercury(I), in anyone in their forms, either free or molecular. the formation of Hg 2 2+ from γ irradiation of 60 Co to the system Hg 0 /H 2 SO 4 (6M) allowed to elucidate the probable mechanism of reaction. The objective of this work is to study how the ionizing radiation affects the dynamics of extinction of this reaction, which is related with the existence of certain chemical species. The study was carried out in 2 ways: a) Method I: H 2 SO 4 (6M) was first irradiated and to the irradiated solution the Hg 0 was added and b) Method II: the system Hg 0 /H 2 SO 4 (6M) was irradiated. The different irradiated systems were put into reaction with Fe 0 to investigate if there were differences between the two irradiated systems and how the complex modes of oscillation of the reaction were affected. The quantity of Hg 2 2+ produced by method I is bigger than in method II. This is explained because the majority species produced by radiolysis of H 2 SO 4 are sulfate radical and H 2 O 2 that act as oxidizer agents and their potential values allow to suppose that these substances react with Hg 0 to produce Hg 2 2+ . On the other hand, by method II mercury clusters (Hg 4 3+ ) are formed as was reported by Sukhov and Ershov in pulse radiolysis of aqueous Hg 2 2+ solutions. We assume that the formation of these mercury clusters has to be observed with the decrease of the Hg 2 2+ concentration when one makes the radiolysis by method II. In general, the preliminary studies allow establishing that the ionizing radiation does not affect the extinction dynamics but it increases the half-life of this reaction

  18. Unlocking the Electrocatalytic Activity of Chemically Inert Amorphous Carbon-Nitrogen for Oxygen Reduction: Discerning and Refactoring Chaotic Bonds

    DEFF Research Database (Denmark)

    Zhang, Caihong; Zhang, Wei; Wang, Dong

    2017-01-01

    Mild annealing enables inactive nitrogen (N)-doped amorphous carbon (a-C) films abundant with chaotic bonds prepared by magnetron sputtering to become effective for the oxygen reduction reaction (ORR) by virtue of generating pyridinic N. The rhythmic variation of ORR activity elaborates well...... on the subtle evolution of the amorphous C−N bonds conferred by spectroscopic analysis....

  19. Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems

    Science.gov (United States)

    Magnasco, Valerio

    2008-01-01

    Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H[subscript 2][superscript +], H[subscript 2], He[subscript 2][superscript +], He[subscript 2] gives a fair description of the exchange-overlap component of the interatomic interaction that is important in the bond region. Correct bond lengths and…

  20. BiOBr@SiO2 flower-like nanospheres chemically-bonded on cement-based materials for photocatalysis

    Science.gov (United States)

    Wang, Dan; Hou, Pengkun; Yang, Ping; Cheng, Xin

    2018-02-01

    Endowment of photocatalytic property on the surface of concrete structure can contribute to the self-cleaning of the structure and purification of the polluted environment. We developed a nano-structured BiOBr@SiO2 photocatalyst and innovatively used for surface-treatment of cement-based materials with the hope of attaining the photocatalytic property in visible-light region and surface modification/densification performances. The SiO2 layer on the flower-like BiOBr@SiO2 helps to maintain a stable distribution of the photocatalyst, as well as achieving a chemical bonding between the coating and the cement matrix. Results showed that the color fading rate of during the degradation of Rhodamine B dye of the BiOBr-cem sample is 2 times higher compared with the commonly studied C, N-TiO2-cem sample. The photo-degradation rates of samples BiOBr-cem and BiOBr@SiO2-cem are 93 and 81% within 150 min, respectively, while sample BiOBr@SiO2-cem reveals a denser and smoother surface after curing for 28 days and pore-filling effect at size within 0.01-0.2 μm when compared with untreated samples. Moreover, additional C-S-H gel can be formed due to the pozzolanic reaction between BiOBr@SiO2 and the hardened cement matrix. Both advantages of the BiOBr@SiO2 favor its application for surface-treatment of hardened cement-based material to acquire an improved surface quality, as well as durable photocatalytic functionality.

  1. Tailoring the surface chemical bond states of the NbN films by doping Ag: Achieving hard hydrophobic surface

    Energy Technology Data Exchange (ETDEWEB)

    Ren, Ping; Zhang, Kan; Du, Suxuan [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun, 130012 (China); Meng, Qingnan [College of Construction Engineering, Jilin University, Changchun, 130026 (China); He, Xin [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun, 130012 (China); Wang, Shuo [Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871 (China); Wen, Mao, E-mail: wenmao225@jlu.edu.cn [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun, 130012 (China); Zheng, Weitao, E-mail: WTZheng@jlu.edu.cn [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun, 130012 (China)

    2017-06-15

    Highlights: • Intrinsically hydrophilic NbN films can transfer to hydrophobic Nb-Ag-N films by doping Ag atoms into NbN sublattice. • Solute Ag can promote that the hydrophobic Ag{sub 2}O groups formed on the Nb-Ag-N film surface through self-oxidation. • The present work may provide a straightforward approach for the production of robust hydrophobic ceramic surfaces. - Abstract: Robust hydrophobic surfaces based on ceramics capable of withstanding harsh conditions such as abrasion, erosion and high temperature, are required in a broad range of applications. The metal cations with coordinative saturation or low electronegativity are commonly chosen to achieve the intrinsically hydrophobic ceramic by reducing Lewis acidity, and thus the ceramic systems are limited. In this work, we present a different picture that robust hydrophobic surface with high hardness (≥20 GPa) can be fabricated through doping Ag atoms into intrinsically hydrophilic ceramic film NbN by reactive co-sputtering. The transition of wettability from hydrophilic to hydrophobic of Nb-Ag-N films induced by Ag doping results from the appearance of Ag{sub 2}O groups on the films surfaces through self-oxidation, because Ag cations (Ag{sup +}) in Ag{sub 2}O are the filled-shell (4d{sup 10}5S{sup 0}) electronic structure with coordinative saturation that have no tendency to interact with water. The results show that surface Ag{sub 2}O benefited for hydrophobicity comes from the solute Ag atoms rather than precipitate metal Ag, in which the more Ag atoms incorporated into Nb-sublattice are able to further improve the hydrophobicity, whereas the precipitation of Ag nanoclusters would worsen it. The present work opens a window for fabricating robust hydrophobic surface through tailoring surface chemical bond states by doping Ag into transition metal nitrides.

  2. Texture analysis of a friction stir welded ultrafine grained Al–Al{sub 2}O{sub 3} composite produced by accumulative roll-bonding

    Energy Technology Data Exchange (ETDEWEB)

    Shamanian, Morteza, E-mail: shamanian@cc.iut.ac.ir [Department of Materials Engineering, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Mohammadnezhad, Mahyar [Department of Materials Engineering, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Szpunar, Jerzy [Department of Mechanical Engineering, University of Saskatchewan, Saskatoon, SK S7N5A9 (Canada)

    2014-12-05

    Highlights: • Aluminum matrix composite was successfully bonded using friction stir welding. • After welding process the fraction of low angle boundary area rapidly decreases. • The grain growth in the NZ is related the increase of temperature during the FSW. • The aluminum matrix composite has a strong Rotated Cube texture. • The weld nugget has a Rotated Cube and shear texture. - Abstract: In recent years, several studies have been focused on friction stir welding of aluminum alloys, and some researchers have also been reported on welding of aluminum-based composites. In the present research, ultrafine grained sheets of aluminum matrix composite (Al–Al{sub 2}O{sub 3}) were produced by accumulative roll-bonding (ARB) technique. The aluminum composite sheets were then joined by friction stir welding. The present work describes the effect of the FSW process on the microstructure and crystallographic textures in the base metal and weld nugget. Electron backscattered diffraction (EBSD) results demonstrated the existence of different grain orientations within the weld nugget as compared to the base metal. Al composite plates have a Rotated Cube texture component. Moreover, in the nugget, grain structure with Rotated Cube and shear texture developed. Friction stir welding coarsened the grain size in the weld zone from the original grain size of 3–17 μm.

  3. Texture analysis of a friction stir welded ultrafine grained Al–Al2O3 composite produced by accumulative roll-bonding

    International Nuclear Information System (INIS)

    Shamanian, Morteza; Mohammadnezhad, Mahyar; Szpunar, Jerzy

    2014-01-01

    Highlights: • Aluminum matrix composite was successfully bonded using friction stir welding. • After welding process the fraction of low angle boundary area rapidly decreases. • The grain growth in the NZ is related the increase of temperature during the FSW. • The aluminum matrix composite has a strong Rotated Cube texture. • The weld nugget has a Rotated Cube and shear texture. - Abstract: In recent years, several studies have been focused on friction stir welding of aluminum alloys, and some researchers have also been reported on welding of aluminum-based composites. In the present research, ultrafine grained sheets of aluminum matrix composite (Al–Al 2 O 3 ) were produced by accumulative roll-bonding (ARB) technique. The aluminum composite sheets were then joined by friction stir welding. The present work describes the effect of the FSW process on the microstructure and crystallographic textures in the base metal and weld nugget. Electron backscattered diffraction (EBSD) results demonstrated the existence of different grain orientations within the weld nugget as compared to the base metal. Al composite plates have a Rotated Cube texture component. Moreover, in the nugget, grain structure with Rotated Cube and shear texture developed. Friction stir welding coarsened the grain size in the weld zone from the original grain size of 3–17 μm

  4. Solvent-free thermoplastic-poly(dimethylsiloxane) bonding mediated by UV irradiation followed by gas-phase chemical deposition of an adhesion linker

    Science.gov (United States)

    Ahn, S. Y.; Lee, N. Y.

    2015-07-01

    Here, we introduce a solvent-free strategy for bonding various thermoplastic substrates with poly(dimethylsiloxane) (PDMS) using ultraviolet (UV) irradiation followed by the gas-phase chemical deposition of aminosilane on the UV-irradiated thermoplastic substrates. The thermoplastic substrates were first irradiated with UV for surface hydrophilic treatment and were then grafted with vacuum-evaporated aminosilane, where the alkoxysilane side reacted with the oxidized surface of the thermoplastic substrate. Next, the amine-terminated thermoplastic substrates were treated with corona discharge to oxidize the surface and were bonded with PDMS, which was also oxidized via corona discharge. The two substrates were then hermetically sealed and pressed under atmospheric pressure for 30 min at 60 °C. This process enabled the formation of a robust siloxane bond (Si-O-Si) between the thermoplastic substrate and PDMS under relatively mild conditions using an inexpensive and commercially available UV lamp and Tesla coil. Various thermoplastic substrates were examined for bonding with PDMS, including poly(methylmethacrylate) (PMMA), polycarbonate (PC), poly(ethyleneterephthalate) (PET) and polystyrene (PS). Surface characterizations were performed by measuring the contact angle and performing x-ray photoelectron spectroscopy analysis, and the bond strength was analyzed by conducting various mechanical force measurements such as pull, delamination, leak and burst tests. The average bond strengths for the PMMA-PDMS, PC-PDMS, PET-PDMS and PS-PDMS assemblies were measured at 823.6, 379.3, 291.2 and 229.0 kPa, respectively, confirming the highly reliable performance of the introduced bonding strategy.

  5. Deuterium isotope effects on 13C and 15N chemical shifts of intramolecularly hydrogen-bonded enaminocarbonyl derivatives of Meldrum’s and Tetronic acid

    Science.gov (United States)

    Ullah, Saif; Zhang, Wei; Hansen, Poul Erik

    2010-07-01

    Secondary deuterium isotope effects on 13C and 15N nuclear shieldings in a series of cyclic enamino-diesters and enamino-esters and acyclic enaminones and enamino-esters have been examined and analysed using NMR and DFT (B3LYP/6-31G(d,p)) methods. One-dimensional and two-dimensional NMR spectra of enaminocarbonyl and their deuterated analogues were recorded in CDCl 3 and CD 2Cl 2 at variable temperatures and assigned. 1JNH coupling constants for the derivatives of Meldrum's and tetronic acids reveal that they exist at the NH-form. It was demonstrated that deuterium isotope effects, for the hydrogen bonded compounds, due to the deuterium substitution at the nitrogen nucleus lead to large one-bond isotope effects at nitrogen, 1Δ 15N(D), and two-bond isotope effects on carbon nuclei, 2ΔC(ND), respectively. A linear correlations exist between 2ΔC(ND) and 1Δ 15N(D) whereas the correlation with δNH is divided into two. A good agreement between the experimentally observed 2ΔC(ND) and calculated dσ 13C/dR NH was obtained. A very good correlation between calculated NH bond lengths and observed NH chemical shifts is found. The observed isotope effects are shown to depend strongly on Resonance Assisted Hydrogen bonding.

  6. The role of a chemical bond in thermal expansion of TlIn1-xYbxSe2 solid solutions

    International Nuclear Information System (INIS)

    Zarbaliev, M.M.; Sardarova, N.S.; Mamedov, E.G.; Nagiyev, A.B.

    2008-01-01

    Report focuses on the study of the role of the chemical bond in the thermal expansion of solid solutions TLIn 1 -x Yb x Se 2 (0chemical bonds between atoms in a crystal lattice one and the same. It leads to the same temperature changes of enharmonic part of the thermal variations of atoms in the crystal lattice. But the level of anharmonism depends on the character interatomic interaction and temperature, which defined the value of α

  7. Chemical bond properties and Mossbauer spectroscopy in (La1-xMx)2CuO4 (M=Ba, Sr)

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    By using the average band-gap model, the chemical bond properties of (La1-x Mx)2CuO4(M=Ba, Sr) were calculated . The calculated covalencies for Cu(O and La(O bond in the compounds are 0.3 and 0.03 respectively. M?ssbauer isomer shifts of 57Fe doped in La2CuO4 and 119Sn doped in La2CuO4 were calculated by using the chemical surrounding factor defined by covalency and electronic polarizability. Four valence state tin and three valence iron sites were identified in 57Fe and 119Sn doped La2CuO4.

  8. Storage stability of margarines produced from enzymatically interesterified fats compared to those prepared by conventional methods - Chemical properties

    DEFF Research Database (Denmark)

    Zhang, Hong; Jacobsen, Charlotte; Pedersen, Lars Saaby

    2006-01-01

    margarines in a pilot plant. Storage stability studies were carried out at storage temperatures of 5 and 25øC for 12wk. Margarines from the enzymatically interesterified fats were compared to the margarines produced by the conventional methods (chemical interesterification and physical blending......In this study, four margarine hardstocks were produced, two from enzymatically interesterified fats at 80 and 100% conversion, one from chemically randomized fat and one from physically mixed fat. These four hardstocks, blended with 50% sunflower oil, were mainly used for the production of table...... interesterified fat had higher PV in weeks4, 8 and10 than the margarines produced from the enzymatically interesterified fats and the physically blended fat. These differences were not caused by different contents of tocopherols in the hardstocks. The differences between the processes for chemical and enzymatic...

  9. Specific Cα-C Bond Cleavage of β-Carbon-Centered Radical Peptides Produced by Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry

    Science.gov (United States)

    Nagoshi, Keishiro; Yamakoshi, Mariko; Sakamoto, Kenya; Takayama, Mitsuo

    2018-04-01

    Radical-driven dissociation (RDD) of hydrogen-deficient peptide ions [M - H + H]·+ has been examined using matrix-assisted laser dissociation/ionization in-source decay mass spectrometry (MALDI-ISD MS) with the hydrogen-abstracting matrices 4-nitro-1-naphthol (4,1-NNL) and 5-nitrosalicylic acid (5-NSA). The preferential fragment ions observed in the ISD spectra include N-terminal [a] + ions and C-terminal [x]+, [y + 2]+, and [w]+ ions which imply that β-carbon (Cβ)-centered radical peptide ions [M - Hβ + H]·+ are predominantly produced in MALDI conditions. RDD reactions from the peptide ions [M - Hβ + H]·+ successfully explains the fact that both [a]+ and [x]+ ions arising from cleavage at the Cα-C bond of the backbone of Gly-Xxx residues are missing from the ISD spectra. Furthermore, the formation of [a]+ ions originating from the cleavage of Cα-C bond of deuterated Ala(d3)-Xxx residues indicates that the [a]+ ions are produced from the peptide ions [M - Hβ + H]·+ generated by deuteron-abstraction from Ala(d3) residues. It is suggested that from the standpoint of hydrogen abstraction via direct interactions between the nitro group of matrix and hydrogen of peptides, the generation of the peptide radical ions [M - Hβ + H]·+ is more favorable than that of the α-carbon (Cα)-centered radical ions [M - Hα + H]·+ and the amide nitrogen-centered radical ions [M - HN + H]·+, while ab initio calculations indicate that the formation of [M - Hα + H]·+ is energetically most favorable. [Figure not available: see fulltext.

  10. Characterizing the variability in chemical composition of flowback and produced waters - results from lab and field studies

    Science.gov (United States)

    Vieth-Hillebrand, Andrea; Wilke, Franziska D. H.; Schmid, Franziska E.; Zhu, Yaling; Lipińska, Olga; Konieczyńska, Monika

    2017-04-01

    The huge volumes and unknown composition of flowback and produced waters cause major public concerns about the environmental and social compatibility of hydraulic fracturing and the exploitation of gas from unconventional reservoirs. Flowback and produced waters contain not only residues of fracking additives but also chemical species that are dissolved from the target shales themselves. Shales are a heterogeneous mixture of minerals, organic matter, and formation water and little is actually understood about the fluid-rock interactions occurring during hydraulic fracturing of the shales and their effects on the chemical composition of flowback and produced water. To overcome this knowledge gap, interactions of different shales with different artificial stimulation fluids were studied in lab experiments under ambient and elevated temperature and pressure conditions. These lab experiments showed clearly that fluid-rock interactions change the chemical composition of the initial stimulation fluid and that geochemistry of the fractured shale is relevant for understanding flowback water composition. In addition, flowback water samples were taken after hydraulic fracturing of one horizontal well in Pomeranian region, Poland and investigated for their chemical composition. With this presentation, results from lab and field studies will be presented and compared to decipher possible controls on chemical compositions of flowback and produced water.

  11. Electronic structure, chemical bonding, phase stability, and ground-state properties of YNi2-x(Co/Cu)xB2C

    International Nuclear Information System (INIS)

    Ravindran, P.; Johansson, B.; Eriksson, O.

    1998-01-01

    In order to understand the role of Ni site substitution on the electronic structure and chemical bonding in YNi 2 B 2 C, we have made systematic electronic-structure studies on YNi 2 B 2 C as a function of Co and Cu substitution using the supercell approach within the local density approximation. The equilibrium volume, bulk modulus (B 0 ) and its pressure derivative (B 0 ' ), Grueneisen constant (γ G ), Debye temperature (Θ D ), cohesive energy (E c ), and heat of formation (ΔH) are calculated for YNi 2-x (Co/Cu) x B 2 C (x=0,0.5,1.0,1.5,2). From the total energy, electron-energy band structure, site decomposed density of states, and charge-density contour we have analyzed the structural stability and chemical bonding behavior of YNi 2 B 2 C as a function of Co/Cu substitution. We find that the simple rigid band model successfully explains the electronic structure and structural stability of Co/Cu substitution for Ni. In addition to studying the chemical bonding and electronic structure we present a somewhat speculative analysis of the general trends in the behavior of critical temperature for superconductivity as a function of alloying. copyright 1998 The American Physical Society

  12. Utilization of inulin-containing waste in industrial fermentations to produce biofuels and bio-based chemicals.

    Science.gov (United States)

    Hughes, Stephen R; Qureshi, Nasib; López-Núñez, Juan Carlos; Jones, Marjorie A; Jarodsky, Joshua M; Galindo-Leva, Luz Ángela; Lindquist, Mitchell R

    2017-04-01

    Inulins are polysaccharides that belong to an important class of carbohydrates known as fructans and are used by many plants as a means of storing energy. Inulins contain 20 to several thousand fructose units joined by β-2,1 glycosidic bonds, typically with a terminal glucose unit. Plants with high concentrations of inulin include: agave, asparagus, coffee, chicory, dahlia, dandelion, garlic, globe artichoke, Jerusalem artichoke, jicama, onion, wild yam, and yacón. To utilize inulin as its carbon and energy source directly, a microorganism requires an extracellular inulinase to hydrolyze the glycosidic bonds to release fermentable monosaccharides. Inulinase is produced by many microorganisms, including species of Aspergillus, Kluyveromyces, Penicillium, and Pseudomonas. We review various inulinase-producing microorganisms and inulin feedstocks with potential for industrial application as well as biotechnological efforts underway to develop sustainable practices for the disposal of residues from processing inulin-containing crops. A multi-stage biorefinery concept is proposed to convert cellulosic and inulin-containing waste produced at crop processing operations to valuable biofuels and bioproducts using Kluyveromyces marxianus, Yarrowia lipolytica, Rhodotorula glutinis, and Saccharomyces cerevisiae as well as thermochemical treatments.

  13. Silica chemically bonded N-propyl kriptofix 21 and 22 with immobilized palladium nanoparticles for solid phase extraction and preconcentration of some metal ions

    Energy Technology Data Exchange (ETDEWEB)

    Ghaedi, Mehrorang, E-mail: m_ghaedi@mail.yu.ac.ir [Chemistry Department, Yasouj University, Yasouj, 75914-353 (Iran, Islamic Republic of); Niknam, Khodabakhsh, E-mail: niknam@pgu.ac.ir [Chemistry Department, Faculty of Sciences, Persian Gulf University, Bushehr, 75169 (Iran, Islamic Republic of); Zamani, Saeed; Abasi Larki, Habib [Chemistry Department, Islamic Azad University, Omidiyeh Branch, Omidiyeh (Iran, Islamic Republic of); Roosta, Mostafa [Chemistry Department, Yasouj University, Yasouj, 75914-353 (Iran, Islamic Republic of); Soylak, Mustafa [Chemistry Department, University of Erciyes, 38039 Kayseri (Turkey)

    2013-08-01

    Silica gel chemically bonded N-propyl kriptofix 21 (SBNPK 21) and N-propyl kriptofix 22 (SBNPK 22) and subsequently immobilized with palladium nanoparticles (PNP-SBNPK 21 and PNP-SBNPK 22) to produce two new complexing lipophilic materials. Then these novel sorbents were applied for the enrichment of some metal ions and their subsequent determination by flame atomic absorption spectroscopy (FAAS). The influences of the variables including pH, amount of solid phase, sample flow rate, eluent conditions and sample volume on the metal ion recoveries were investigated. The detection limit of proposed method was in the interval 2.1–2.3 and 1.7–2.8 ng mL{sup −1} for PNP-SBNPK 21 and PNP-SBNPK 22 respectively, while the preconcentration factor was 80 for two sorbents. The relative standard deviations of recoveries were between 1.23–1.31 and 1.28–1.49 for PNP-SBNPK 21 and PNP-SBNPK 22 respectively. The method has high sorption-preconcentration efficiency even in the presence of various interfering ions. Due to the reasonable selectivity of proposed method, the relative standard deviation of recoveries of all understudied metal ions in some complicated matrices was less than 3.0%. Highlights: • Highly selective sorbents for solid phase extraction were synthesized. • The method has been successfully applied for the determination of trace metals ions. • Excellent properties of the sorbent have been illustrated in detail.

  14. Application of infrared spectroscopy for study of chemical bonds in complexes of rare earth nitrates with alkylammonium nitrates

    International Nuclear Information System (INIS)

    Klimov, V.D.; Chudinov, Eh.G.

    1974-01-01

    The IR absorption spectra for the tri-n-octylamine, methyl-di-n-octylamine, their nitrates and complexes with the rare element nitrates are obtained. The IR spectra analysis of the complexes has suggested that the degree of covalent character bond of a nitrate with a metal grows with the atomic number of the element. Based on the comparison of the obtained data with those available in literature for various rare-earth complexes a conclusion is made that the bond character of a metal with nitrate groups is influenced by all ligands constituting the inner coordinating sphere. As the donor capacity of a ligand grows the covalent character of the metal-nitrate bond is enhanced. The replacement of the outer-sphere cations (trioctylammonium or methyldioctylammonium) only slightly affects the bond character of a metal with the nitrate group. The distribution coefficients in the rare-earth series are shown to decrease as the electrostatic part in the metal-nitrate declines. The phenomenon is attributed to the competition between nitrate and water for the metal bond as concurrently with the intensification of metal-nitrate covalent bond in the organic phase the strength of metal hydrates in aqueous phase grows much faster. (author)

  15. The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory.

    Science.gov (United States)

    Dumas, Thomas; Guillaumont, Dominique; Fillaux, Clara; Scheinost, Andreas; Moisy, Philippe; Petit, Sébastien; Shuh, David K; Tyliszczak, Tolek; Den Auwer, Christophe

    2016-01-28

    The electronic properties of actinide cations are of fundamental interest to describe intramolecular interactions and chemical bonding in the context of nuclear waste reprocessing or direct storage. The 5f and 6d orbitals are the first partially or totally vacant states in these elements, and the nature of the actinide ligand bonds is related to their ability to overlap with ligand orbitals. Because of its chemical and orbital selectivities, X-ray absorption spectroscopy (XAS) is an effective probe of actinide species frontier orbitals and for understanding actinide cation reactivity toward chelating ligands. The soft X-ray probes of the light elements provide better resolution than actinide L3-edges to obtain electronic information from the ligand. Thus coupling simulations to experimental soft X-ray spectral measurements and complementary quantum chemical calculations yields quantitative information on chemical bonding. In this study, soft X-ray XAS at the K-edges of C and N, and the L2,3-edges of Fe was used to investigate the electronic structures of the well-known ferrocyanide complexes K4Fe(II)(CN)6, thorium hexacyanoferrate Th(IV)Fe(II)(CN)6, and neodymium hexacyanoferrate KNd(III)Fe(II)(CN)6. The soft X-ray spectra were simulated based on quantum chemical calculations. Our results highlight the orbital overlapping effects and atomic effective charges in the Fe(II)(CN)6 building block. In addition to providing a detailed description of the electronic structure of the ferrocyanide complex (K4Fe(II)(CN)6), the results strongly contribute to confirming the actinide 5f and 6d orbital oddity in comparison to lanthanide 4f and 5d.

  16. Perovskite BaBiO3 Transformed Layered BaBiO2.5 Crystals Featuring Unusual Chemical Bonding and Luminescence.

    Science.gov (United States)

    Li, Hong; Zhao, Qing; Liu, Bo-Mei; Zhang, Jun-Ying; Li, Zhi-Yong; Guo, Shao-Qiang; Ma, Ju-Ping; Kuroiwa, Yoshihiro; Moriyoshi, Chikako; Zheng, Li-Rong; Sun, Hong-Tao

    2018-04-14

    Engineering oxygen coordination environments of cations in oxides has received intense interest thanks to the opportunities for the discovery of novel oxides with unusual properties. Here we present the successful synthesis of stoichiometric layered BaBiO2.5 enabled by a non-topotactic phase transformation of perovskite BaBiO3. By analysing the synchrotron X-ray diffraction data using the maximum entropy method/Rietveld technique, we find that Bi forms unusual chemical bondings with four oxygen atoms, featuring one ionic bonding and three covalent bondings that results in an asymmetric coordination geometry. A broad range of photophysical characterizations reveal that this peculiar structure shows near-infrared luminescence differing from conventional Bi-bearing systems. Experimental and theoretical results lead us to propose the excitonic nature of luminescence. Our work highlights that synthesizing materials with uncommon Bi-O bonding and Bi coordination geometry provides a pathway to the discovery of systems with new functionalities. We envisage that this work could inspire interest for the exploration of a range of materials containing heavier p-block elements, offering prospects for the finding of systems with unusual properties. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. On the problem of whether mass or chemical bonding is more important to bombardment-induced compositional changes in alloys and oxides

    International Nuclear Information System (INIS)

    Kelly, R.

    1980-01-01

    The bombardment of alloys, oxides, and halides often leads to marked compositional changes at the surface, and these changes have been attributed to an interplay of mass-dependent effects, chemical bonding, electronic processes, and diffusion. We attempt here to answer the limited question of whether, considering only alloys and oxides, mass or bonding is normally more important. The relevant theory is reviewed and extended, with mass effects being shown to be associated most explicitly with recoil sputtering and bonding effects being shown to be associated with all three of cascade sputtering, thermal sputtering, and surface segregation. As far as experimental examples are concerned, mass correlations are found to be quite unsuccessful, whereas most observations can be understood rather well in terms of bonding. Nevertheless, there is a basic problem in that the cascade component of sputtering, normally judged to be predominant, should give significantly less compositional change than is observed. Thermal sputtering would lead to more significant changes, but there is a new problem that, at least with alloys, the absolute yields are probably rather small. A combination of surface segregation with sputtering would also lead to more significant changes, but it is unclear whether segregation is rapid enough to be important in room-temperature bombardments. (orig.)

  18. Evaluating the Role of Drone-Produced Chemical Signals in Mediating Social Interactions in Honey Bees (Apis mellifera).

    Science.gov (United States)

    Villar, Gabriel; Wolfson, Megan D; Hefetz, Abraham; Grozinger, Christina M

    2018-01-01

    Pheromones play a critical role in shaping societies of social insects, including honey bees, Apis mellifera. While diverse functions have been ascribed to queen- and worker-produced compounds, few studies have explored the identity and function of male-produced (drone) compounds. However, several lines of evidence suggest that drones engage in a variety of social interactions inside and outside of the colony. Here we elucidate the chemical composition of extracts of the drone mandibular gland, and test the hypothesis that compounds produced in these glands, or a synthetic blend consisting of the six main compounds, mediate drone social interactions in and out of the colony. Drone mandibular glands primarily produce a blend of saturated, unsaturated and methyl branched fatty acids ranging in chain length from nonanoic to docosanoic acids, and both gland extracts and synthetic blends of these chemicals serve to attract drones outside of the hive, but do not attract workers inside the hive. These studies shed light on the role drones and drone-produced chemicals have on mediating social interactions with other drones and highlight their potential importance in communicating with other castes.

  19. Rapid protein fold determination using secondary chemical shifts and cross-hydrogen bond 15N-13C' scalar couplings (3hbJNC')

    Energy Technology Data Exchange (ETDEWEB)

    Bonvin, Alexandre M.J.J.; Houben, Klaartje; Guenneugues, Marc; Kaptein, Robert; Boelens, Rolf [Utrecht University, Bijvoet Center for Biomolecular Research, NMR Spectroscopy (Netherlands)

    2001-11-15

    The possibility of generating protein folds at the stage of backbone assignment using structural restraints derived from experimentally measured cross-hydrogen bond scalar couplings and secondary chemical shift information is investigated using as a test case the small {alpha}/{beta} protein chymotrypsin inhibitor 2. Dihedral angle restraints for the {phi} and {psi} angles of 32 out of 64 residues could be obtained from secondary chemical shift analysis with the TALOS program (Corneliscu et al., 1999a). This information was supplemented by 18 hydrogen-bond restraints derived from experimentally measured cross-hydrogen bond {sup 3hb}J{sub NC'} coupling constants. These experimental data were sufficient to generate structures that are as close as 1.0 A backbone rmsd from the crystal structure. The fold is, however, not uniquely defined and several solutions are generated that cannot be distinguished on the basis of violations or energetic considerations. Correct folds could be identified by combining clustering methods with knowledge-based potentials derived from structural databases.

  20. Review on advanced of solar assisted chemical heat pump dryer for agriculture produce

    International Nuclear Information System (INIS)

    Fadhel, M.I.; Sopian, K.; Daud, W.R.W.; Alghoul, M.A.

    2011-01-01

    Over the past three decades there has been nearly exponential growth in drying R and D on a global scale. Improving of the drying operation to save energy, improve product quality as well as reduce environmental effect remained as the main objectives of any development of drying system. A solar assisted chemical heat pump dryer is a new solar drying system, which have contributed to better cost-effectiveness and better quality dried products as well as saving energy. A solar collector is adapted to provide thermal energy in a reactor so a chemical reaction can take place. This reduces the dependency of the drying technology on fossil energy for heating. In this paper a review on advanced of solar assisted chemical heat pump dryer is presented (the system model and the results from experimental studies on the system performance are discussed). The review of heat pump dryers and solar assisted heat pump dryer is presented. Description of chemical heat pump types and the overview of chemical heat pump dryer are discussed. The combination of chemical heat pump and solar technology gives extra efficiency in utilizing energy. (author)

  1. Anisotropic chemical etching of semipolar {101-bar 1-bar}/{101-bar +1} ZnO crystallographic planes: polarity versus dangling bonds

    International Nuclear Information System (INIS)

    Palacios-Lidon, E; Perez-GarcIa, B; Colchero, J; Vennegues, P; Zuniga-Perez, J; Munoz-Sanjose, V

    2009-01-01

    ZnO thin films grown by metal-organic vapor phase epitaxy along the nonpolar [112-bar] direction and exhibiting semipolar {101-bar 1-bar}/{101-bar +1} facets have been chemically etched with HCl. In order to get an insight into the influence of the ZnO wurtzite structure in the chemical reactivity of the material, Kelvin probe microscopy and convergent beam electron diffraction have been employed to unambiguously determine the absolute polarity of the facets, showing that {101-bar +1} facets are unstable upon etching in an HCl solution and transform into (000+1)/{101-bar 1-bar} planes. In contrast, {101-bar 1-bar} undergo homogeneous chemical etching perpendicular to the initial crystallographic plane. The observed etching behavior has been explained in terms of surface oxygen dangling bond density, suggesting that the macroscopic polarity plays a secondary role in the etching process.

  2. Toxicological characterization of chemicals produced from laser irradiation of graphite composite materials

    International Nuclear Information System (INIS)

    Kwan, J.

    1990-11-01

    One of the major potential hazards associated with laser machining of graphite composite materials is the toxic fumes and gases that are generated. When exposed to the intense energy of the laser beam, the organic polymer matrix of the composite material may decompose into various toxic by-products. To advance the understanding of the laser machining process from a health and safety viewpoint, this particular study consisted of the following steps: collect and analyze gaseous by-products generated during laser machining; collect particulates generated during laser machining and chemically extract them to determine the chemical species that may have absorbed or recondensed onto these particles; and review and evaluate the toxicity of the identified chemical species

  3. A comparative effect of various surface chemical treatments on the resin composite-composite repair bond strength

    Directory of Open Access Journals (Sweden)

    Shaloo Gupta

    2015-01-01

    Full Text Available Aim: The aim of this in vitro study was an attempt to investigate the effect of different surface treatments on the bond strength between pre-existing composite and repair composite resin. Materials and Methods: Forty acrylic blocks were prepared in a cuboidal mould. In each block, a well of 5 mm diameter and 5 mm depth was prepared to retain the composite resin (Filtek™ Z350, 3M/ESPE. Aging of the composite discs was achieved by storing them in water at 37°C for 1 week, and after that were divided into 5 groups (n = 8 according to surface treatment: Group I- 37% phosphoric acid, Group II-10% hydrofluoric acid, Group III-30% citric acid, Group IV-7% maleic acid and Group V- Adhesive (no etchant. The etched surfaces were rinsed and dried followed by application of bonding agent (Adper™ Single Bond 2. 3M/ESPE. The repair composite was placed on aged composite, light-cured for 40 seconds and stored in water at 37°C for 1 week. Shear bond strength between the aged and the new composite resin was determined with a universal testing machine (crosshead speed of 0.5 mm/min. Statistical Analysis: The compressive shear strengths were compared for differences using ANOVA test followed by Tamhane′s T2 post hoc analysis. Results: The surface treatment with 10% hydrofluoric acid showed the maximum bond strength followed by 30% citric acid, 7% maleic acid and 37% phosphoric acid in decreasing order. Conclusion: The use of 10% hydrofluoric acid can be a good alternative for surface treatment in repair of composite resin restoration as compared to commonly used 37% orthophosphoric acid.

  4. Ge and As x-ray absorption fine structure spectroscopic study of homopolar bonding, chemical order, and topology in Ge-As-S chalcogenide glasses

    International Nuclear Information System (INIS)

    Sen, S.; Ponader, C.W.; Aitken, B.G.

    2001-01-01

    The coordination environments of Ge and As atoms in Ge x As y S 1-x-y glasses with x:y=1:2, 1:1, and 2.5:1 and with wide-ranging S contents have been studied with Ge and As K-edge x-ray absorption fine structure spectroscopy. The coordination numbers of Ge and As atoms are found to be 4 and 3, respectively, in all glasses. The first coordination shells of Ge and As atoms in the stoichiometric and S-excess glasses consist of S atoms only, implying the preservation of chemical order at least over the length scale of the first coordination shell. As-As homopolar bonds are found to appear at low and intermediate levels of S deficiency, whereas Ge-Ge bonds are formed only in strongly S-deficient glasses indicating clustering of metal atoms and violation of chemical order in S-deficient glasses. The composition-dependent variation in chemical order in chalcogenide glasses has been hypothesized to result in topological changes in the intermediate-range structural units. The role of such topological transitions in controlling the structure-property relationships in chalcogenide glasses is discussed

  5. Chemical characterization of some soils from four counties that produce Flue-cured tobacco

    Directory of Open Access Journals (Sweden)

    Marcela Rodríguez

    2012-09-01

    Full Text Available The municipalities or counties of Campoalegre and Garzón (State of Huila and Capitanejo and Enciso (State of Santander show different chemical soil characteristics when their origin is taken into account, based on their edaphogenetic environments. For the characterization of the soils from these counties, samples from 65 farms were arranged, based on the database of farmers associated with the Protabaco Company. With the soil samples taken, chemical and texture analyses were performed, codifying the results in order to analyze them, keeping in mind the ideal parameters for the tobacco crop. In the counties of Huila, the texture, pH and organic matter were found to have ideal levels, in contrast to the phosphorus, potassium, magnesium, sulfur and chloride levels which were unsuitable, but the calcium content showed levels between suitable and good. In Santander, the pH, organic matter, phosphorus, calcium, sulfur and chloride were at unsuitable levels, in contrast, the contrary occurred with the texture and potassium which were at normal levels. It is recommended, due to the difference among the chemical parameters, that a fertilization program be handled differently for the zones of Santander and Huila, bearing in mind that the chemical parameters were found to be more limited in Santander than in Huila

  6. Preparation of Biocomposites using Sawdust and Lignosulfonate with a Culturе Liquid of Levan Producer Azotobacter vinelandii as a Bonding Agent

    Directory of Open Access Journals (Sweden)

    Victor V. Revin

    2016-02-01

    Full Text Available The possibility of preparing molding-bioengineered materials, such as woodchip boards (WCB, from sawdust using technical lignosulfonate (LGS, a wood waste product, and a culture liquid (CL of levan microbial polysaccharide producer by Azotobacter vinelandii D-08 is explored in this article. The parameters of the derived materials are comparable to those of traditional materials made from toxic phenol-formaldehyde resins. The various physical and mechanical characteristics of the materials depend on the quantity of the bonding agent used for the preparation. Adding a culture liquid increases the humidity resistance of the molding materials. Using electron microscopy and X-ray micro-tomography, it is clear that the structure of woodchip boards become more homogeneous without microcracks with the addition of CL. The strength of the best samples prepared was approximately 24 to 29 MPa with a density of 1170 to 1255 kg/m3 and a swell on wetting of 6.7%. During hot pressing, noticeable changes were observed by Fourier transform infrared spectroscopy (FTIR at frequencies typical of LGS sulfonic-acid groups, levan fructose fragments, and skeletal vibrations of a syringal/guaiacyl core in lignin and of C-H groups of hemicelluloses. This indicates the involvement of these functional groups in the process of binding wood particles with hot pressing.

  7. Functional, genetic and chemical characterization of biosurfactants produced by plant growth-promoting Pseudomonas putida 267

    NARCIS (Netherlands)

    Kruijt, M.; Tran, H.; Raaijmakers, J.M.

    2009-01-01

    Aims: Plant growth-promoting Pseudomonas putida strain 267, originally isolated from the rhizosphere of black pepper, produces biosurfactants that cause lysis of zoospores of the oomycete pathogen Phytophthora capsici. The biosurfactants were characterized, the biosynthesis gene(s) partially

  8. Effect of riboflavin-producing bacteria against chemically induced colitis in mice.

    Science.gov (United States)

    Levit, R; Savoy de Giori, G; de Moreno de LeBlanc, A; LeBlanc, J G

    2018-01-01

    To assess the anti-inflammatory effect associated with individual probiotic suspensions of riboflavin-producing lactic acid bacteria (LAB) in a colitis murine model. Mice intrarectally inoculated with trinitrobenzene sulfonic acid (TNBS) were orally administered with individual suspensions of riboflavin-producing strains: Lactobacillus (Lact.) plantarum CRL2130, Lact. paracasei CRL76, Lact. bulgaricus CRL871 and Streptococcus thermophilus CRL803; and a nonriboflavin-producing strain or commercial riboflavin. The extent of colonic damage and inflammation and microbial translocation to liver were evaluated. iNOs enzyme was analysed in the intestinal tissues and cytokine concentrations in the intestinal fluids. Animals given either one of the four riboflavin-producing strains showed lower macroscopic and histologic damage scores, lower microbial translocation to liver, significant decreases of iNOs+ cells in their large intestines and decreased proinflammatory cytokines, compared with mice without treatment. The administration of pure riboflavin showed similar benefits. Lact. paracasei CRL76 accompanied its anti-inflammatory effect with increased IL-10 levels demonstrating other beneficial properties in addition to the vitamin production. Administration of riboflavin-producing strains prevented the intestinal damage induced by TNBS in mice. Riboflavin-producing phenotype in LAB represents a potent tool to select them for preventing/treating IBD. © 2017 The Society for Applied Microbiology.

  9. High pressure stability analysis and chemical bonding of Ti{sub 1-x}Zr{sub x}N alloy: A first principle study

    Energy Technology Data Exchange (ETDEWEB)

    Chauhan, Mamta; Gupta, Dinesh C., E-mail: sosfizix@gmail.com, E-mail: mamta-physics@yahoo.co.in [Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior – 474 011 (India)

    2016-05-23

    First-principles pseudo-potential calculations have been performed to analyze the stability of Ti{sub 1-x}Zr{sub x}N alloy under high pressures. The first order phase transition from B1 to B2 phase has been observed in this alloy at high pressure. The variation of lattice parameter with the change in concentration of Zr atom in Ti{sub 1-x}Zr{sub x}N is also reported in both the phases. The calculations for density of states have been performed to understand the alloying effects on chemical bonding of Ti-Zr-N alloy.

  10. Process for improving the separation efficiency in the isolation of radioactive isotopes in elementary or chemically bonded form from liquids and gases

    International Nuclear Information System (INIS)

    Schmidberger, R.; Kirch, R.; Kock, W.

    1986-01-01

    In the process for the improvement of the separation efficiency in the isolation of radioactive isotopes in elementary or chemically bonded form from liquids or gases by ion exchange and adsorption, non-radioactive isotopes of the element to be isolated are added to the fluid before the isolation, whereas at the same time a large surplus of the non-radioactive isotopes to the radioactive isotopes is achieved by addition of only small quantities of compounds of the non-radioactive isotopes. (orig./RB) [de

  11. Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals

    Science.gov (United States)

    Wyrick, Jonathan; Einstein, T. L.; Bartels, Ludwig

    2015-03-01

    We present a method of analyzing the results of density functional modeling of molecular adsorption in terms of an analogue of molecular orbitals. This approach permits intuitive chemical insight into the adsorption process. Applied to a set of anthracene derivates (anthracene, 9,10-anthraquinone, 9,10-dithioanthracene, and 9,10-diselenonanthracene), we follow the electronic states of the molecules that are involved in the bonding process and correlate them to both the molecular adsorption geometry and the species' diffusive behavior. We additionally provide computational code to easily repeat this analysis on any system.

  12. A Comprehensive Study on the Electronic State of Hydrogen in α-Phase PdH(D)x-Does a Chemical Bond Between Pd and H(D) Exist?

    Science.gov (United States)

    Dekura, Shun; Kobayashi, Hirokazu; Ikeda, Ryuichi; Maesato, Mitsuhiko; Yoshino, Haruka; Ohba, Masaaki; Ishimoto, Takayoshi; Kawaguchi, Shogo; Kubota, Yoshiki; Yoshioka, Satoru; Matsumura, Syo; Sugiyama, Takeharu; Kitagawa, Hiroshi

    2018-06-12

    The palladium(Pd)-hydrogen(H) system is one of the most famous hydrogen storage systems. Although there has been much research on β-phase PdH(D)x, we comprehensively investigated the nature of the interaction between Pd and H(D) in α-phase PdH(D)x (x H(D) chemical bond for the first time, by various in situ experimental techniques and first-principles theoretical calculations. The lattice expansion by H(D) dissolution in the α-phase lattice suggests the existence of interaction between Pd and H(D). The decrease of magnetic susceptibility and the increase of electrical resistivity indicate that the electronic states are changed by the H(D) dissolution in the α phase. In situ solid-state 1H and 2H NMR results and first-principles theoretical calculations revealed that a Pd-H(D) chemical bond exists in the α phase, but the bonding character of the Pd-H(D) chemical bond in the α phase is quite different from that in the β phase; the nature of the Pd-H(D) chemical bond in the α phase is a localized covalent bond whereas that in the β phase is a metallic bond. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Chemical and ecotoxicological evaluation of biochar produced from residues of biogas production.

    Science.gov (United States)

    Stefaniuk, Magdalena; Oleszczuk, Patryk; Bartmiński, Piotr

    2016-11-15

    Analyses were carried out for biochars produced at three temperatures of pyrolysis (400, 600 and 800°C) from solid residue from biogas production (RBP). Separated and non-separated RBP from biogas plants employing different biogas production conditions were pyrolyzed. The contents of heavy metals and polycyclic aromatic hydrocarbons (PAHs) (16 PAH US EPA) were analyzed in biochars. The analyses showed that with an increased pyrolysis temperature, there was an increase in the contents of PAHs and of certain heavy metals (Cr, Cu, Cd, Pb and Mn). In the ecotoxicological tests, it was noted that the effect depended on the temperature of pyrolysis and on the feedstock from which the biochar was produced. The least harmful effect on the test organisms was from biochar produced by separated RBP in a biogas plant operating in mesophilic conditions. The most negative effect on the test organisms was characteristic of biochar produced from non-separated mesophilic RBP. This study shows that the main factors determining the level of toxicity of biochars produced from RBP towards various living organisms are both the method of feedstock production and the temperature at which the process of pyrolysis is conducted. Copyright © 2016 Elsevier B.V. All rights reserved.

  14. Sol-gel bonding of silicon wafers

    International Nuclear Information System (INIS)

    Barbe, C.J.; Cassidy, D.J.; Triani, G.; Latella, B.A.; Mitchell, D.R.G.; Finnie, K.S.; Short, K.; Bartlett, J.R.; Woolfrey, J.L.; Collins, G.A.

    2005-01-01

    Sol-gel bonds have been produced between smooth, clean silicon substrates by spin-coating solutions containing partially hydrolysed silicon alkoxides. The two coated substrates were assembled and the resulting sandwich fired at temperatures ranging from 60 to 600 deg. C. The sol-gel coatings were characterised using attenuated total reflectance Fourier transform infrared spectroscopy, ellipsometry, and atomic force microscopy, while the corresponding bonded specimens were investigated using scanning electron microscopy and cross-sectional transmission electron microscopy. Mechanical properties were characterised using both microindentation and tensile testing. Bonding of silicon wafers has been successfully achieved at temperatures as low as 60 deg. C. At 300 deg. C, the interfacial fracture energy was 1.55 J/m 2 . At 600 deg. C, sol-gel bonding provided superior interfacial fracture energy over classical hydrophilic bonding (3.4 J/m 2 vs. 1.5 J/m 2 ). The increase in the interfacial fracture energy is related to the increase in film density due to the sintering of the sol-gel interface with increasing temperature. The superior interfacial fracture energy obtained by sol-gel bonding at low temperature is due to the formation of an interfacial layer, which chemically bonds the two sol-gel coatings on each wafer. Application of a tensile stress on the resulting bond leads to fracture of the samples at the silicon/sol-gel interface

  15. A quantum-chemical validation about the formation of hydrogen bonds and secondary interactions in intermolecular heterocyclic systems

    Directory of Open Access Journals (Sweden)

    Boaz Galdino Oliveira

    2009-08-01

    Full Text Available We have performed a detailed theoretical study in order to understand the charge density topology of the C2H4O···C2H2 and C2H4S···C2H2 heterocyclic hydrogen-bonded complexes. Through the calculations derived from Quantum Theory of Atoms in Molecules (QTAIM, it was observed the formation of hydrogen bonds and secondary interactions. Such analysis was performed through the determination of optimized geometries at B3LYP/6-31G(d,p level of theory, by which is that QTAIM topological operators were computed, such as the electronic density ρ(r, Laplacian Ñ2ρ(r, and ellipticity ε. The examination of the hydrogen bonds has been performed through the measurement of ρ(r, Ñ2ρ(r and ε between (O···H—C and (S···H—C, whereas the secondary interaction between axial hydrogen atoms Hα and carbon of acetylene. In this insight, it was verified the existence of secondary interaction only in C2H4S···C2H2 complex because its structure is propitious to form multiple interactions.

  16. Change in local atomic and chemical bonding structures of Ge2Sb2Te5 alloys by isothermal heat treatment

    International Nuclear Information System (INIS)

    Lim, Woo-Sik; Cho, Sung-June; Lee, Hyun-Yong

    2008-01-01

    In this work, we report evaluation of the atomic-scale phase transformation characteristics in one of the most comprehensively utilized phase change materials today, Ge 2 Sb 2 Te 5 thin film. The phase transformation of Ge 2 Sb 2 Te 5 thin film from amorphous to hexagonal structure via fcc structure was confirmed by XRD measurements. The approximate values of optical energy gap are 0.72 and 0.50 eV, with slopes (B 1/2 ) in the extended absorption region of 5.3 x 10 5 and 10 x 10 5 cm -1 ·eV -1 for the amorphous and fcc-crystalline structures, respectively. In addition, X-ray photoelectron spectroscopy analysis revealed strengthening of the Te-Te bond as well as weakening of the Ge-Te bond during the amorphous-to-crystalline transition. This trend was also observed in extended X-ray absorption fine structure analysis where the Ge metallic bond lengths in the amorphous, fcc, and hexagonal structures were 0.262, 0.280, and 0.290 nm

  17. Impact of post-deposition annealing on interfacial chemical bonding states between AlGaN and ZrO2 grown by atomic layer deposition

    International Nuclear Information System (INIS)

    Ye, Gang; Arulkumaran, Subramaniam; Ng, Geok Ing; Li, Yang; Ang, Kian Siong; Wang, Hong; Ng, Serene Lay Geok; Ji, Rong; Liu, Zhi Hong

    2015-01-01

    The effect of post-deposition annealing on chemical bonding states at interface between Al 0.5 Ga 0.5 N and ZrO 2 grown by atomic layer deposition (ALD) is studied by angle-resolved x-ray photoelectron spectroscopy and high-resolution transmission electron microscopy. It has been found that both of Al-O/Al 2p and Ga-O/Ga 3d area ratio decrease at annealing temperatures lower than 500 °C, which could be attributed to “clean up” effect of ALD-ZrO 2 on AlGaN. Compared to Ga spectra, a much larger decrease in Al-O/Al 2p ratio at a smaller take-off angle θ is observed, which indicates higher effectiveness of the passivation of Al-O bond than Ga-O bond through “clean up” effect near the interface. However, degradation of ZrO 2 /AlGaN interface quality due to re-oxidation at higher annealing temperature (>500 °C) is also found. The XPS spectra clearly reveal that Al atoms at ZrO 2 /AlGaN interface are easier to get oxidized as compared with Ga atoms

  18. The Different Sensitive Behaviors of a Hydrogen-Bond Acidic Polymer-Coated SAW Sensor for Chemical Warfare Agents and Their Simulants

    Directory of Open Access Journals (Sweden)

    Yin Long

    2015-07-01

    Full Text Available A linear hydrogen-bond acidic (HBA linear functionalized polymer (PLF, was deposited onto a bare surface acoustic wave (SAW device to fabricate a chemical sensor. Real-time responses of the sensor to a series of compounds including sarin (GB, dimethyl methylphosphonate (DMMP, mustard gas (HD, chloroethyl ethyl sulphide (2-CEES, 1,5-dichloropentane (DCP and some organic solvents were studied. The results show that the sensor is highly sensitive to GB and DMMP, and has low sensitivity to HD and DCP, as expected. However, the sensor possesses an unexpected high sensitivity toward 2-CEES. This good sensing performance can’t be solely or mainly attributed to the dipole-dipole interaction since the sensor is not sensitive to some high polarity solvents. We believe the lone pair electrons around the sulphur atom of 2-CEES provide an electron-rich site, which facilitates the formation of hydrogen bonding between PLF and 2-CEES. On the contrary, the electron cloud on the sulphur atom of the HD molecule is offset or depleted by its two neighbouring strong electron-withdrawing groups, hence, hydrogen bonding can hardly be formed.

  19. Calorimetric studies and lessons on fires and explosions of a chemical plant producing CHP and DCPO

    Energy Technology Data Exchange (ETDEWEB)

    Hsu, Jing-Ming; Su, Mao-Sheng; Huang, Chiao-Ying [Department of Occupational Safety and Health, Chia Nan University of Pharmacy and Science, Tainan, Taiwan, ROC (China); Duh, Yih-Shing, E-mail: yihshingduh@yahoo.com.tw [Department of Safety, Health and Environmental Engineering, National United University, No. 1 Lien-Da, Miaoli, Taiwan, ROC (China)

    2012-05-30

    Highlights: Black-Right-Pointing-Pointer We analyzed fire and explosion incidents in a plant producing CHP and DCPO. Black-Right-Pointing-Pointer Data from calorimeters reveal causes and phenomena associated with the incidents. Black-Right-Pointing-Pointer The credible worst scenario was thermal explosion. Black-Right-Pointing-Pointer Incidents may be avoided by implementing DIERS methodology. - Abstract: Cumene hydroperoxide (CHP) has been used in producing phenol, dicumyl peroxide (DCPO) and as an initiator for synthesizing acrylonitrile-butadiene-styrene (ABS) resin by copolymerization in Taiwan. Four incidents of fire and explosion induced by thermal runaway reactions were occurred in a same plant producing CHP, DCPO and bis-(tert-butylperoxy isopropyl) benzene peroxide (BIBP). The fourth fire and explosion occurred in the CHP reactor that resulted in a catastrophic damage in reaction region and even spread throughout storage area. Descriptions on the occurrences of these incidents were assessed by the features of processes, reaction schemes and unexpected side reactions. Calorimetric data on thermokinetics and pressure were used for explaining the practical consequences or which the worst cases encountered in this kind of plant. Acceptable risk associated with emergency relief system design is vital for a plant producing organic peroxide. These basic data for designing an inherently safer plant can be conducted from adiabatic calorimetry. An encouraging deduction has been drawn here, these incidents may be avoided by the implementation of API RP 520, API RP 521, DIERS technology, OSHA 1910.119 and AIChE's CCPS recommended PSM elements.

  20. Calorimetric studies and lessons on fires and explosions of a chemical plant producing CHP and DCPO

    International Nuclear Information System (INIS)

    Hsu, Jing-Ming; Su, Mao-Sheng; Huang, Chiao-Ying; Duh, Yih-Shing

    2012-01-01

    Highlights: ► We analyzed fire and explosion incidents in a plant producing CHP and DCPO. ► Data from calorimeters reveal causes and phenomena associated with the incidents. ► The credible worst scenario was thermal explosion. ► Incidents may be avoided by implementing DIERS methodology. - Abstract: Cumene hydroperoxide (CHP) has been used in producing phenol, dicumyl peroxide (DCPO) and as an initiator for synthesizing acrylonitrile–butadiene–styrene (ABS) resin by copolymerization in Taiwan. Four incidents of fire and explosion induced by thermal runaway reactions were occurred in a same plant producing CHP, DCPO and bis-(tert-butylperoxy isopropyl) benzene peroxide (BIBP). The fourth fire and explosion occurred in the CHP reactor that resulted in a catastrophic damage in reaction region and even spread throughout storage area. Descriptions on the occurrences of these incidents were assessed by the features of processes, reaction schemes and unexpected side reactions. Calorimetric data on thermokinetics and pressure were used for explaining the practical consequences or which the worst cases encountered in this kind of plant. Acceptable risk associated with emergency relief system design is vital for a plant producing organic peroxide. These basic data for designing an inherently safer plant can be conducted from adiabatic calorimetry. An encouraging deduction has been drawn here, these incidents may be avoided by the implementation of API RP 520, API RP 521, DIERS technology, OSHA 1910.119 and AIChE's CCPS recommended PSM elements.

  1. Synthesis and investigation of the structure and chemical properties of acyclic compounds of bicoordinated phosphorus with a phosphorus-carbon (p-p)/sub π/ bond

    International Nuclear Information System (INIS)

    Markovskii, L.N.; Romanenko, V.D.

    1987-01-01

    Five types of reactions of phosphoalkenes can be distinguished according to the nature of the change in the coordination number and valence of the phosphorus atom in the course of chemical conversions. There are: reactions of cyclodimerization, cycloaddition, and 1,2-addition at the P-C double bond; formation of compounds of tricoordinated pentavalent phosphorus; formation of tetracoordinated phosphorus compounds; reactions of functionalization occurring without a change in the valence and coordination number of the phosphorus atom; and reactions of 1,2-elimination, leading to compounds of monocoordinated phosphorus. This paper reviews each of these reactions in detail, using double-resonance hydrogen 1 and phosphorus 31 NMR spectra and analyzing the acquired chemical shift and spin-spin coupling constants, and also demonstrates the complexation of phosphorus with several metals

  2. Analyzing velocity map images to distinguish the primary methyl photofragments from those produced upon C-Cl bond photofission in chloroacetone at 193 nm

    Science.gov (United States)

    Alligood, Bridget W.; Straus, Daniel B.; Butler, Laurie J.

    2011-07-01

    We use a combination of crossed laser-molecular beam scattering experiments and velocity map imaging experiments to investigate the three primary photodissociation channels of chloroacetone at 193 nm: C-Cl bond photofission yielding CH3C(O)CH2 radicals, C-C bond photofission yielding CH3CO and CH2Cl products, and C-CH3 bond photofission resulting in CH3 and C(O)CH2Cl products. Improved analysis of data previously reported by our group quantitatively identifies the contribution of this latter photodissociation channel. We introduce a forward convolution procedure to identify the portion of the signal, derived from the methyl image, which results from a two-step process in which C-Cl bond photofission is followed by the dissociation of the vibrationally excited CH3C(O)CH2 radicals to CH3 + COCH2. Subtracting this from the total methyl signal identifies the methyl photofragments that result from the CH3 + C(O)CH2Cl photofission channel. We find that about 89% of the chloroacetone molecules undergo C-Cl bond photofission to yield CH3C(O)CH2 and Cl products; approximately 8% result in C-C bond photofission to yield CH3CO and CH2Cl products, and the remaining 2.6% undergo C-CH3 bond photofission to yield CH3 and C(O)CH2Cl products.

  3. Quantitative assessment of chemical artefacts produced by propionylation of histones prior to mass spectrometry analysis.

    Science.gov (United States)

    Soldi, Monica; Cuomo, Alessandro; Bonaldi, Tiziana

    2016-07-01

    Histone PTMs play a crucial role in regulating chromatin structure and function, with impact on gene expression. MS is nowadays widely applied to study histone PTMs systematically. Because histones are rich in arginine and lysine, classical shot-gun approaches based on trypsin digestion are typically not employed for histone modifications mapping. Instead, different protocols of chemical derivatization of lysines in combination with trypsin have been implemented to obtain "Arg-C like" digestion products that are more suitable for LC-MS/MS analysis. Although widespread, these strategies have been recently described to cause various side reactions that result in chemical modifications prone to be misinterpreted as native histone marks. These artefacts can also interfere with the quantification process, causing errors in histone PTMs profiling. The work of Paternoster V. et al. is a quantitative assessment of methyl-esterification and other side reactions occurring on histones after chemical derivatization of lysines with propionic anhydride [Proteomics 2016, 16, 2059-2063]. The authors estimate the effect of different solvents, incubation times, and pH on the extent of these side reactions. The results collected indicate that the replacement of methanol with isopropanol or ACN not only blocks methyl-esterification, but also significantly reduces other undesired unspecific reactions. Carefully titrating the pH after propionic anhydride addition is another way to keep methyl-esterification under control. Overall, the authors describe a set of experimental conditions that allow reducing the generation of various artefacts during histone propionylation. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. NbF5 and TaF5: Assignment of 19F NMR resonances and chemical bond analysis from GIPAW calculations

    International Nuclear Information System (INIS)

    Biswal, Mamata; Body, Monique; Legein, Christophe; Sadoc, Aymeric; Boucher, Florent

    2013-01-01

    The 19 F isotropic chemical shifts (δ iso ) of two isomorphic compounds, NbF 5 and TaF 5 , which involve six nonequivalent fluorine sites, have been experimentally determined from the reconstruction of 1D 19 F MAS NMR spectra. In parallel, the corresponding 19 F chemical shielding tensors have been calculated using the GIPAW method for both experimental and DFT-optimized structures. Furthermore, the [M 4 F 20 ] units of NbF 5 and TaF 5 being held together by van der Waals interactions, the relevance of Grimme corrections to the DFT optimization processes has been evaluated. However, the semi-empirical dispersion correction term introduced by such a method does not show any significant improvement. Nonetheless, a complete and convincing assignment of the 19 F NMR lines of NbF 5 and TaF 5 is obtained, ensured by the linearity between experimental 19 F δ iso values and calculated 19 F isotropic chemical shielding σ iso values. The effects of the geometry optimizations have been carefully analyzed, confirming among other matters, the inaccuracy of the experimental structure of NbF 5 . The relationships between the fluorine chemical shifts, the nature of the fluorine atoms (bridging or terminal), the position of the terminal ones (opposite or perpendicular to the bridging ones), the fluorine charges, the ionicity and the length of the M–F bonds have been established. Additionally, for three of the 19 F NMR lines of NbF 5 , distorted multiplets, arising from 1 J-coupling and residual dipolar coupling between the 19 F and 93 Nb nuclei, were simulated yielding to values of 93 Nb– 19 F 1 J-coupling for the corresponding fluorine sites. - Graphical abstract: The complete assignment of the 19 F NMR lines of NbF 5 and TaF 5 allow establishing relationships between the 19 F δ iso values, the nature of the fluorine atoms (bridging or terminal), the position of the terminal ones (opposite or perpendicular to the bridging ones), the fluorine charges, the ionicity and the

  5. Research priorities in bioconversion of municipal solid waste to produce chemicals, liquid and gaseous fuels

    Energy Technology Data Exchange (ETDEWEB)

    Coombs, J. [BABA Ltd., Reading (United Kingdom)

    1988-09-01

    Areas for future research on the bioconversion of municipal solid wastes are highlighted in order to optimise the potential use of this resource to make chemical, liquid and gaseous fuels. Despite widespread research, a biological understanding of bioconversion technologies, including landfill gas, composting and anaerobic digestion, has yet to be established. Specifically, work on the development and growth of microorganisms in uncontrolled systems and the detailed biochemistry of purified strains needs to be undertaken. The microbial breakdown of xenobiotics to clean up polluted sites, and as an alternative to incineration of toxic organic wastes, is viewed as a desirable outcome of such an understanding. (UK)

  6. The biorefinery concept: Using biomass instead of oil for producing energy and chemicals

    International Nuclear Information System (INIS)

    Cherubini, Francesco

    2010-01-01

    A great fraction of worldwide energy carriers and material products come from fossil fuel refinery. Because of the on-going price increase of fossil resources, their uncertain availability, and their environmental concerns, the feasibility of oil exploitation is predicted to decrease in the near future. Therefore, alternative solutions able to mitigate climate change and reduce the consumption of fossil fuels should be promoted. The replacement of oil with biomass as raw material for fuel and chemical production is an interesting option and is the driving force for the development of biorefinery complexes. In biorefinery, almost all the types of biomass feedstocks can be converted to different classes of biofuels and biochemicals through jointly applied conversion technologies. This paper provides a description of the emerging biorefinery concept, in comparison with the current oil refinery. The focus is on the state of the art in biofuel and biochemical production, as well as discussion of the most important biomass feedstocks, conversion technologies and final products. Through the integration of green chemistry into biorefineries, and the use of low environmental impact technologies, future sustainable production chains of biofuels and high value chemicals from biomass can be established. The aim of this bio-industry is to be competitive in the market and lead to the progressive replacement of oil refinery products. (author)

  7. Estimation of risks by chemicals produced during laser pyrolysis of tissues

    Science.gov (United States)

    Weber, Lothar W.; Spleiss, Martin

    1995-01-01

    Use of laser systems in minimal invasive surgery results in formation of laser aerosol with volatile organic compounds of possible health risk. By use of currently identified chemical substances an overview on possibly associated risks to human health is given. The class of the different identified alkylnitriles seem to be a laser specific toxicological problem. Other groups of chemicals belong to the Maillard reaction type, the fatty acid pyrolysis type, or even the thermally activated chemolysis. In relation to the available different threshold limit values the possible exposure ranges of identified substances are discussed. A rough estimation results in an exposure range of less than 1/100 for almost all substances with given human threshold limit values without regard of possible interactions. For most identified alkylnitriles, alkenes, and heterocycles no threshold limit values are given for lack of, until now, practical purposes. Pyrolysis of anaesthetized organs with isoflurane gave no hints for additional pyrolysis products by fragment interactions with resulting VOCs. Measurements of pyrolysis gases resulted in detection of small amounts of NO additionally with NO2 formation at plasma status.

  8. Chemical and biological characterization of phytotoxins produced by Diplodia species, fungi involved in forest plants diseases

    OpenAIRE

    Masi, Marco

    2013-01-01

    In recent years, numerous studies have been initiated in order to understand what are the microorganisms involved in forest plants diseases and the role played by phytotoxins produced in the pathogenesis processes. The aim of the present thesis was to study the fungi and the phytotoxins associated with canker disease of the Italian cypress (Cupressus sempervirens L.) and the branch dieback of juniper (Juniperus phoenicea L.) which are plant diseases with noteworthy social and economical impli...

  9. Chemical and structural characterization of hydroxamate siderophore produced by marine Vibrio harveyi.

    Science.gov (United States)

    Murugappan, R M; Aravinth, A; Karthikeyan, M

    2011-02-01

    In the present study, 22 different bacteria were isolated from open ocean water from the Gulf of Mannar, India. Of the 22 isolates, 4 were identified as Vibrio spp. (VM1, VM2, VM3 and VM4) and found to produce siderophores (iron-binding chelators) under iron-limited conditions. Different media were found to have an influence on siderophore production. Maximum siderophore production was observed with VM1 isolate in MM9 salts medium at 48 h of incubation. The isolate was confirmed as Vibrio harveyi based on 16S rRNA gene sequencing and phylogenetic analysis. Fourier-transform infrared (FTIR) and (1)H nuclear magnetic resonance (NMR) spectra revealed the hydroxamate nature of the siderophore produced. Further characterization of the siderophore revealed it to be of dihydroxamate nature, forming hexadentate ligands with Fe(III) ions. A narrow shift in ultraviolet (UV)-Vis spectrum was observed on photolysis due to ligand oxidation. Growth-promotion bioassay with Aeromonas hydrophila, Staphylococcus aureus and E. coli confirmed the iron-scavenging property of the siderophore produced by Vibrio harveyi.

  10. Optimization of physico-chemical and nutritional parameters for a novel pullulan-producing fungus, Eurotium chevalieri.

    Science.gov (United States)

    Gaur, R; Singh, R; Tiwari, S; Yadav, S K; Daramwal, N S

    2010-09-01

    To isolate the novel nonmelanin pullulan-producing fungi from soil and to optimize the physico-chemical and nutritional parameters for pullulan production. A selective enrichment method was followed for the isolation, along with development of a suitable medium for pullulan production, using shake flask experiments. Pullulan content was confirmed using pure pullulan and pullulanase hydrolysate. Eurotium chevalieri was able to produce maximum pullulan (38 ± 1·0 g l(-1) ) at 35°C, pH 5·5, 2·5% sucrose, 0·3% ammonium sulfate and 0·2% yeast extract in a shake flash culture medium with an agitation rate of 30 rev min(-1) for 65 h. The novel pullulan-producing fungus was identified as E. chevalieri (MTCC no. 9614), which was able to produce nonmelanin pullulan at from poorer carbon and nitrogen sources than Aureobasidium pullulans and may therefore be useful for the commercial production of pullulan. Eurotium chevalieri could produce pullulan in similar amounts to A. pullulans. Therefore, in future, this fungus could also be used for commercial pullulan production, because it is neither polymorphic nor melanin producing, hence its handling during pullulan fermentation will be easier and more economical. © 2010 The Authors. Journal compilation © 2010 The Society for Applied Microbiology.

  11. X-ray study of chemical bonding in actinides(IV) and lanthanides(III) hexa-cyanoferrates

    International Nuclear Information System (INIS)

    Dumas, T.

    2011-01-01

    Bimetallic cyanide molecular solids derived from Prussian blue are well known to foster long-range magnetic ordering and show an intense inter-valence charge transfer band resulting from an exchange interaction through the cyanide-bridge. For those reasons the ferrocyanide and ferricyanide building blocks have been chosen to study electronic delocalization and covalent character in actinide bonding using an experimental and theoretical approach based on X-ray absorption spectroscopy. In 2001, the actinide (IV) and early lanthanides (III) hexacyanoferrate have been found by powder X-ray diffraction to be isostructural (hexagonal, P6 3 /m group). Here, extended X-ray Absorption Fine Structure (EXAFS) at the iron K-edge and actinide L 3 -edge have been undertaken to probe the local environment of both actinides and iron cations. In an effort to describe the cyano bridge, a double edge fitting procedure including both iron and actinide edges and based on multiple scattering approach has been developed. We have also investigated the electronic properties of these molecular solids. Low energy electronic transitions have been used iron L 2,3 edge, nitrogen and carbon K-edge and also actinides N 4,5 edge to directly probe the valence molecular orbitals of the complex. Using a phenomenological approach, a clear distinctive behaviour between actinides and lanthanides has been shown. Then a theoretical approach using quantum chemistry calculation has shown more specifically the effect of covalency in the actinide-ferrocyanide bond. More specifically, π interactions were underlined by both theoretical and experimental methods. Finally, in agreement with the ionic character of the lanthanide bonding no inter-valence charge transfer has been observed in the corresponding optical spectra of these compounds. On the contrary, optical spectra for actinides adducts (except for thorium) show an intense inter-valence charge transfer band like in the transition metal cases which is

  12. Socialization of didactic units for teaching-learning of chemical bond to students of basic course in high school

    Directory of Open Access Journals (Sweden)

    Mercedes Cárdenas-Ojeda

    2016-12-01

    with the complexity this demands. The research is empirical with the constructivist point or view. The test Covalent Bond and its structure was applied as a diagnostic tool to 42 students of Chemistry and Bachelor of Natural Science and Environmental Education of the Universidad Pedagógica y Tecnológica de Colombia, (UPTC the perception of this topic becomes a field that allows to explain the natural phenomena and its accurate explanation allows, on one hand, to avoid the students adapt conceptual mistakes, and on the other, foster meaningful learning in them.

  13. Physico-chemical and sensorial evaluation of sugarcane spirits produced using distillation residue

    Directory of Open Access Journals (Sweden)

    Evandro Galvão Tavares Menezes

    2013-02-01

    Full Text Available The objective of the present study was to analyze the use of vinasse from cachaça as an ingredient of the fermentation medium for the spirit production. The fermentations were conducted out in three successive batches using a Saccharomyces cerevisiae isolate. In the first batch, the sugarcane broth was only diluted with distilled water. In the second and third batches, the fermentations were carried out using the cane broth diluted with vinasse from the distillation of the sugarcane wines of the first and second batches, respectively at a concentration of 10% (v/v. The spirits were submitted to the physicochemical and sensorial analyses. The results showed that vinasse addition did not affect the fermentation, distillation and chemical-sensorial quality of the beverage. Therefore, the vinasse addition could be an alternative use for that residue.

  14. Synthesis and Characterization of Mass Produced High Quality Few Layered Graphene Sheets via a Chemical Method

    KAUST Repository

    Khenfouch, Mohammed

    2014-04-01

    Graphene is a two-dimensional crystal of carbon atoms arranged in a honeycomb lattice. It is a zero band gap semimetal with very unique physical and chemical properties which make it useful for many applications such as ultra-high-speed field-effect transistors, p-n junction diodes, terahertz oscillators, and low-noise electronic, NEMS and sensors. When the high quality mass production of this nanomaterial is still a big challenge, we developed a process which will be an important step to achieve this goal. Atomic Force Microscopy, Scanning Electron Microscopy, Scanning tunneling microscopy, High Resolution Transmission Electron Microscopy, X-Ray Diffraction, Raman spectroscopy, Energy Dispersive X-ray system were investigated to characterize and examine the quality of this product.

  15. Inverse metal-assisted chemical etching produces smooth high aspect ratio InP nanostructures.

    Science.gov (United States)

    Kim, Seung Hyun; Mohseni, Parsian K; Song, Yi; Ishihara, Tatsumi; Li, Xiuling

    2015-01-14

    Creating high aspect ratio (AR) nanostructures by top-down fabrication without surface damage remains challenging for III-V semiconductors. Here, we demonstrate uniform, array-based InP nanostructures with lateral dimensions as small as sub-20 nm and AR > 35 using inverse metal-assisted chemical etching (I-MacEtch) in hydrogen peroxide (H2O2) and sulfuric acid (H2SO4), a purely solution-based yet anisotropic etching method. The mechanism of I-MacEtch, in contrast to regular MacEtch, is explored through surface characterization. Unique to I-MacEtch, the sidewall etching profile is remarkably smooth, independent of metal pattern edge roughness. The capability of this simple method to create various InP nanostructures, including high AR fins, can potentially enable the aggressive scaling of InP based transistors and optoelectronic devices with better performance and at lower cost than conventional etching methods.

  16. Genomic analysis of thermophilic Bacillus coagulans strains: efficient producers for platform bio-chemicals.

    Science.gov (United States)

    Su, Fei; Xu, Ping

    2014-01-29

    Microbial strains with high substrate efficiency and excellent environmental tolerance are urgently needed for the production of platform bio-chemicals. Bacillus coagulans has these merits; however, little genetic information is available about this species. Here, we determined the genome sequences of five B. coagulans strains, and used a comparative genomic approach to reconstruct the central carbon metabolism of this species to explain their fermentation features. A novel xylose isomerase in the xylose utilization pathway was identified in these strains. Based on a genome-wide positive selection scan, the selection pressure on amino acid metabolism may have played a significant role in the thermal adaptation. We also researched the immune systems of B. coagulans strains, which provide them with acquired resistance to phages and mobile genetic elements. Our genomic analysis provides comprehensive insights into the genetic characteristics of B. coagulans and paves the way for improving and extending the uses of this species.

  17. Exploring Conceptual Frameworks of Models of Atomic Structures and Periodic Variations, Chemical Bonding, and Molecular Shape and Polarity: A Comparison of Undergraduate General Chemistry Students with High and Low Levels of Content Knowledge

    Science.gov (United States)

    Wang, Chia-Yu; Barrow, Lloyd H.

    2013-01-01

    The purpose of the study was to explore students' conceptual frameworks of models of atomic structure and periodic variations, chemical bonding, and molecular shape and polarity, and how these conceptual frameworks influence their quality of explanations and ability to shift among chemical representations. This study employed a purposeful sampling…

  18. Chemical Speciation and Bond Lengths of Organic Solutes by Core-Level Spectroscopy: pH and Solvent Influence on p-Aminobenzoic Acid.

    Science.gov (United States)

    Stevens, Joanna S; Gainar, Adrian; Suljoti, Edlira; Xiao, Jie; Golnak, Ronny; Aziz, Emad F; Schroeder, Sven L M

    2015-05-04

    Through X-ray absorption and emission spectroscopies, the chemical, electronic and structural properties of organic species in solution can be observed. Near-edge X-ray absorption fine structure (NEXAFS) and resonant inelastic X-ray scattering (RIXS) measurements at the nitrogen K-edge of para-aminobenzoic acid reveal both pH- and solvent-dependent variations in the ionisation potential (IP), 1s→π* resonances and HOMO-LUMO gap. These changes unequivocally identify the chemical species (neutral, cationic or anionic) present in solution. It is shown how this incisive chemical state sensitivity is further enhanced by the possibility of quantitative bond length determination, based on the analysis of chemical shifts in IPs and σ* shape resonances in the NEXAFS spectra. This provides experimental access to detecting even minor variations in the molecular structure of solutes in solution, thereby providing an avenue to examining computational predictions of solute properties and solute-solvent interactions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Quality Parameters and Chemical Analysis for Biodiesel Produced in the United States in 2011

    Energy Technology Data Exchange (ETDEWEB)

    Alleman, T. L.; Fouts, L.; Chupka, G.

    2013-03-01

    Samples of biodiesel (B100) from producers and terminals in 2011were tested for critical properties: free and total glycerin, flash point, cloud point, oxidation stability, cold soak filterability, and metals. Failure rates for cold soak filterability and oxidation stability were below 5%. One sample failed flash point due to excess methanol. One sample failed oxidation stability and metal content. Overall, 95% of the samples from this survey met biodiesel quality specification ASTM D6751. In 2007, a sampling of B100 from production facilities showed that nearly 90% met D6751. In samples meeting D6751, calcium was found above the method detection limit in nearly half the samples. Feedstock analysis revealed half the biodiesel was produced from soy and half was from mixed feedstocks. The saturated fatty acid methyl ester concentration of the B100 was compared to the saturated monoglyceride concentration as a percent of total monoglyceride. The real-world correlation of these properties was very good. The results of liquid chromatograph measurement of monoglycerides were compared to ASTM D6751. Agreement between the two methods was good, particularly for total monoglycerides and unsaturated monoglycerides. Because only very low levels of saturated monoglycerides measured, the two methods had more variability, but the correlation was still acceptable.

  20. Shielding and mediating of hydrogen bonding in amide-based (macro)molecules

    NARCIS (Netherlands)

    Harings, J.A.W.

    2009-01-01

    Polymers are long chain molecules comprising continuously repeating building blocks, monomers, which are chemically linked via covalent bonds, for example the C-C bond in polyethylene. A distinction can be made in biopolymers that are made in nature and synthetic polymers that are produced by the

  1. Comparison of chemical, rheological and sensory properties of kefir produced by kefir grains and commercial kefir starter

    Directory of Open Access Journals (Sweden)

    Irena Barukčić

    2017-01-01

    Full Text Available The main objective of this study was to compare chemical, rheological and sensory characteristics of kefir produced by using kefir grains and kefir starter. The intent was also to investigate whether it is plausible to use a combined inoculum (kefir grains and starter in order to obtain a kefir with improved characteristics in terms of sensory and rheological characteristics. Kefir samples were produced at 25 °C and 35 °C by using starter culture XPL-1, kefir grains and their combinations. All of the produced kefir samples were analysed for acidity, total dry matter, ethanol content, syneresis, viscosity and were sensory evaluated by a specially trained panel. There were no significant differences considering the total dry matter, syneresis, ethanol content and acidity. Excess viscosity was observed in samples produced by starter culture at 35 °C, which was described as untypical, yoghurt like and unsatisfactory by a sensory panel. The sample produced at 25 °C by equal amounts of kefir grains and starter culture received the highest scores at sensory evaluation and showed the best potential for optimizing the further use. Further investigations need to focus on examining kefir properties during the storage period, especially regarding microbiological and sensory properties, ethanol content and texture profile.

  2. Chemical inhibition of the contaminant Lactobacillus fermentum from distilleries producing fuel bioethanol

    Directory of Open Access Journals (Sweden)

    Pedro de Oliva Neto

    2014-06-01

    Full Text Available The purpose of this study was to determine the Minimum Inhibitory Concentration (MIC of pure or mixed chemicals for Saccharomyces cerevisiae and Lactobacillus fermentum in the samples isolated from distilleries with serious bacterial contamination problems. The biocides, which showed the best results were: 3,4,4' trichlorocarbanilide (TCC, tested at pH 4.0 (MIC = 3.12 mg/l, TCC with benzethonium chloride (CBe at pH 6.0 (MIC = 3.12 mg/l and TCC mixed with benzalkonium chloride (CBa at pH 6.0 (MIC = 1.53 mg /l. If CBa was used in sugar cane milling in 1:1 ratio with TCC, a 8 times reduction of CBa was possible. This formulation also should be tested in fermentation steps since it was more difficult for the bacterium to develop resistance to biocide. There was no inhibition of S. cerevisiae and there were only antibiotics as an option to bacterial control of fuel ethanol fermentation by S. cerevisiae.

  3. Microbiological and chemical characteristics of tarubá, an indigenous beverage produced from solid cassava fermentation.

    Science.gov (United States)

    Ramos, Cíntia L; de Sousa, Edinaira S O; Ribeiro, Jessimara; Almeida, Tayanny M M; Santos, Claudia Cristina A do A; Abegg, Maxwel A; Schwan, Rosane F

    2015-08-01

    The aim of this work was to identify and characterize the microbiota present during fermentation and in the final beverage, tarubá, by culture-dependent and -independent methods. In addition, target chemical compounds (carbohydrates, organic acids, and ethanol) were evaluated. Lactic acid bacteria (LAB) and mesophilic bacteria were the predominant microorganisms. Among them, Lactobacillus plantarum, Lactobacillus brevis, Leuconostoc mesenteroides, and Bacillus subtilis were frequently isolated and detected by DGGE analysis. Torulaspora delbrueckii was the dominant yeast species. Yeast isolates Pichia exigua, Candida rugosa, T. delbrueckii, Candida tropicalis, Pichia kudriavzevii, Wickerhamomyces anomalus, and Candida ethanolica and bacteria isolates Lb. plantarum, Bacillus subtilis, Bacillus amyloliquefaciens, Bacillus licheniformis, Bacillus sp., and Chitinophaga terrae showed amylolytic activity. Only isolates of P. exigua and T. delbrueckii and all species of the genus Bacillus identified in this work exhibited proteolytic activity. All microbial isolates grew at 38 °C, and only the isolates belonging to Hanseniaspora uvarum species did not grow at 42 °C. These characteristics are important for further development of starter cultures; isolates of T. delbrueckii, P. exigua, and Bacillus species identified in this work displayed all of these properties and are potential strains for use as starter culture in cassava fermented food. Copyright © 2015 Elsevier Ltd. All rights reserved.

  4. Used tire recycling to produce granulates: evaluation of occupational exposure to chemical agents.

    Science.gov (United States)

    Savary, Barbara; Vincent, Raymond

    2011-10-01

    Exposure was assessed in four facilities where used tires are turned into rubber granulates. Particulate exposure levels were measured using filter samples and gravimetric analysis. In parallel, volatile organic compounds (VOCs) screening was carried out using samples taken on activated carbon supports, followed by an analysis using a gas chromatograph coupled to a spectrometric detector. The exposure level medians are between 0.58 and 3.95 mg m(-3). Clogging of the textile fiber separation systems can lead to worker exposure; in this case, the measured concentrations can reach 41 mg m(-3). However, in contrast to the data in the literature, VOC levels >1 p.p.m. were not detected. The particulate mixtures deposited on the installation surfaces are complex; some of the chemical agents are toxic to humans. The results of this study indicate significant exposure to complex mixtures of rubber dust. Optimizing exhaust ventilation systems inside the shredders, with a cyclone for example, is essential for reducing the exposure of workers in this rapidly developing sector.

  5. Chemical and rheological properties of exopolysaccharides produced by four isolates of rhizobia.

    Science.gov (United States)

    Moretto, Cristiane; Castellane, Tereza Cristina Luque; Lopes, Erica Mendes; Omori, Wellington Pine; Sacco, Laís Postai; Lemos, Eliana Gertrudes de Macedo

    2015-11-01

    The rheological, physicochemical properties, emulsification and stability of exopolysaccharides (EPSs) from four rhizobia isolates (LBMP-C01, LBMP-C02, LBMP-C03 and LBMP-C04) were studied. The EPS yields of isolates under these experimental conditions were in the range of 1.5-6.63gL(-1). The LBMP-C04 isolate, which presented the highest EPS production (6.63gL(-1)), was isolated from Arachis pintoi and was identified as a Rhizobium sp. strain that could be explored as a possible potential source for the production of extracellular heteropolysaccharides. All polymers showed a pseudoplastic non-Newtonian fluid behavior or shear thinning property in aqueous solutions. Among the four EPS tested against hydrocarbons, EPS LBMP-C01 was found to be more effective against hexane, olive and soybean oils (89.94%, 82.75% and 81.15%, respectively). Importantly, we found that changes in pH (2-11) and salinity (0-30%) influenced the emulsification of diesel oil by the EPSs. EPSLBMP-C04 presented optimal emulsification capacity at pH 10 (E24=53%) and 30% salinity (E24=27%). These findings contribute to the understanding of the influence of the chemical composition, physical properties and biotechnology applications of rhizobial EPS solutions their bioemulsifying properties. Copyright © 2015 Elsevier B.V. All rights reserved.

  6. Preliminary viability studies of fibroblastic cells cultured on microcrystalline and nanocrystalline diamonds produced by chemical vapour deposition method

    Directory of Open Access Journals (Sweden)

    Ana Amélia Rodrigues

    2013-02-01

    Full Text Available Implant materials used in orthopedics surgery have demonstrated some disadvantages, such as metallic corrosion processes, generation of wear particles, inflammation reactions and bone reabsorption in the implant region. The diamond produced through hot-filament chemical vapour deposition method is a new potential biomedical material due to its chemical inertness, extreme hardness and low coefficient of friction. In the present study we analysis two samples: the microcrystalline diamond and the nanocrystalline diamond. The aim of this study was to evaluate the surface properties of the diamond samples by scanning electron microscopy, Raman spectroscopy and atomic force microscopy. Cell viability and morphology were assessed using thiazolyl blue tetrazolium bromide, cytochemical assay and scanning electron microscopy, respectively. The results revealed that the two samples did not interfere in the cell viability, however the proliferation of fibroblasts cells observed was comparatively higher with the nanocrystalline diamond.

  7. Development of a chemical strategy to produce rare aldohexoses from ketohexoses using 2-aminopyridine.

    Science.gov (United States)

    Hasehira, Kayo; Miyanishi, Nobumitsu; Sumiyoshi, Wataru; Hirabayashi, Jun; Nakakita, Shin-ichi

    2011-12-13

    Rare sugars are monosaccharides that are found in relatively low abundance in nature. Herein, we describe a strategy for producing rare aldohexoses from ketohexoses using the classical Lobry de Bruyn-Alberda van Ekenstein transformation. Upon Schiff-base formation of keto sugars, a fluorescence-labeling reagent, 2-aminopyridine (2-AP), was used. While acting as a base catalyst, 2-AP efficiently promoted the ketose-to-aldose transformation, and acting as a Schiff-base reagent, it effectively froze the ketose-aldose equilibrium. We could also separate a mixture of Sor, Gul, and Ido in their Schiff-base forms using a normal-phase HPLC separation system. Although Gul and Ido represent the most unstable aldohexoses, our method provides a practical way to rapidly obtain these rare aldohexoses as needed. Copyright © 2011 Elsevier Ltd. All rights reserved.

  8. Complete chemical analysis of produced water by modern inductively coupled plasma spectroscopy (ICP)

    Energy Technology Data Exchange (ETDEWEB)

    Graham, G M; Sorbie, K S; Johnston, A; Boak, L S

    1997-12-31

    ICP (Inductively Coupled Plasma) spectroscopy is recognised as a very effective tool for monitoring ion compositions in many different waters. It has also been used by a number of laboratories to determine residual levels of phosphonate (PH) scale inhibitors in produced waters, based on phosphorus content. Until recently, it had not been used effectively to monitor phosphino-polycarboxylate (PPCA) returns. Large errors had frequently been observed where it had been applied. The poor detection limits and accuracy obtained for PPCA inhibitors relates to much lower amount of phosphorus present when compared with a typical phosphonate inhibitor. This paper demonstrates the effectiveness of IPC detection for PPCA and other phosphorus containing inhibitors by the use of modern instruments without the need of pre-treatment. 6 refs., 3 figs., 10 tabs.

  9. Regulation of a chemical defense against herbivory produced by symbiotic fungi in grass plants.

    Science.gov (United States)

    Zhang, Dong-Xiu; Nagabhyru, Padmaja; Schardl, Christopher L

    2009-06-01

    Neotyphodium uncinatum and Neotyphodium siegelii are fungal symbionts (endophytes) of meadow fescue (MF; Lolium pratense), which they protect from insects by producing loline alkaloids. High levels of lolines are produced following insect damage or mock herbivory (clipping). Although loline alkaloid levels were greatly elevated in regrowth after clipping, loline-alkaloid biosynthesis (LOL) gene expression in regrowth and basal tissues was similar to unclipped controls. The dramatic increase of lolines in regrowth reflected the much higher concentrations in young (center) versus older (outer) leaf blades, so LOL gene expression was compared in these tissues. In MF-N. siegelii, LOL gene expression was similar in younger and older leaf blades, whereas expression of N. uncinatum LOL genes and some associated biosynthesis genes was higher in younger than older leaf blades. Because lolines are derived from amino acids that are mobilized to new growth, we tested the amino acid levels in center and outer leaf blades. Younger leaf blades of aposymbiotic plants (no endophyte present) had significantly higher levels of asparagine and sometimes glutamine compared to older leaf blades. The amino acid levels were much lower in MF-N. siegelii and MF-N. uncinatum compared to aposymbiotic plants and MF with Epichloë festucae (a closely related symbiont), which lacked lolines. We conclude that loline alkaloid production in young tissue depleted these amino acid pools and was apparently regulated by availability of the amino acid substrates. As a result, lolines maximally protect young host tissues in a fashion similar to endogenous plant metabolites that conform to optimal defense theory.

  10. Functional, genetic and chemical characterization of biosurfactants produced by plant growth-promoting Pseudomonas putida 267.

    Science.gov (United States)

    Kruijt, Marco; Tran, Ha; Raaijmakers, Jos M

    2009-08-01

    Plant growth-promoting Pseudomonas putida strain 267, originally isolated from the rhizosphere of black pepper, produces biosurfactants that cause lysis of zoospores of the oomycete pathogen Phytophthora capsici. The biosurfactants were characterized, the biosynthesis gene(s) partially identified, and their role in control of Phytophthora damping-off of cucumber evaluated. The biosurfactants were shown to lyse zoospores of Phy. capsici and inhibit growth of the fungal pathogens Botrytis cinerea and Rhizoctonia solani. In vitro assays further showed that the biosurfactants of strain 267 are essential in swarming motility and biofilm formation. In spite of the zoosporicidal activity, the biosurfactants did not play a significant role in control of Phytophthora damping-off of cucumber, since both wild type strain 267 and its biosurfactant-deficient mutant were equally effective, and addition of the biosurfactants did not provide control. Genetic characterization revealed that surfactant biosynthesis in strain 267 is governed by homologues of PsoA and PsoB, two nonribosomal peptide synthetases involved in production of the cyclic lipopeptides (CLPs) putisolvin I and II. The structural relatedness of the biosurfactants of strain 267 to putisolvins I and II was supported by LC-MS and MS-MS analyses. The biosurfactants produced by Ps. putida 267 were identified as putisolvin-like CLPs; they are essential in swarming motility and biofilm formation, and have zoosporicidal and antifungal activities. Strain 267 provides excellent biocontrol activity against Phytophthora damping-off of cucumber, but the lipopeptide surfactants are not involved in disease suppression. Pseudomonas putida 267 suppresses Phy. capsici damping-off of cucumber and provides a potential supplementary strategy to control this economically important oomycete pathogen. The putisolvin-like biosurfactants exhibit zoosporicidal and antifungal activities, yet they do not contribute to biocontrol of Phy

  11. Optimization and characterization of high pressure homogenization produced chemically modified starch nanoparticles.

    Science.gov (United States)

    Ding, Yongbo; Kan, Jianquan

    2017-12-01

    Chemically modified starch (RS4) nanoparticles were synthesized through homogenization and water-in-oil mini-emulsion cross-linking. Homogenization was optimized with regard to z-average diameter by using a three-factor-three-level Box-Behnken design. Homogenization pressure (X 1 ), oil/water ratio (X 2 ), and surfactant (X 3 ) were selected as independent variables, whereas z-average diameter was considered as a dependent variable. The following optimum preparation conditions were obtained to achieve the minimum average size of these nanoparticles: 50 MPa homogenization pressure, 10:1 oil/water ratio, and 2 g surfactant amount, when the predicted z-average diameter was 303.6 nm. The physicochemical properties of these nanoparticles were also determined. Dynamic light scattering experiments revealed that RS4 nanoparticles measuring a PdI of 0.380 and an average size of approximately 300 nm, which was very close to the predicted z-average diameter (303.6 nm). The absolute value of zeta potential of RS4 nanoparticles (39.7 mV) was higher than RS4 (32.4 mV), with strengthened swelling power. X-ray diffraction results revealed that homogenization induced a disruption in crystalline structure of RS4 nanoparticles led to amorphous or low-crystallinity. Results of stability analysis showed that RS4 nanosuspensions (particle size) had good stability at 30 °C over 24 h.

  12. How could a freshwater swamp produce a chemical signature characteristic of a saltmarsh?

    Science.gov (United States)

    McCloskey, Terrence; Smith, Christopher G.; Liu, Kam-biu; Marot, Marci E.; Haller, Christian

    2018-01-01

    Reduction–oxidation (redox) reaction conditions, which are of great importance for the soil chemistry of coastal marshes, can be temporally dynamic. We present a transect of cores from northwest Florida wherein radical postdepositional changes in the redox regime has created atypical geochemical profiles at the bottom of the sedimentary column. The stratigraphy is consistent along the transect, consisting of, from the bottom upward, carbonate bedrock, a gray clay, an organic mud section, a dense clay layer, and an upper organic mud unit representing the current saltwater marsh. However, the geochemical signature of the lower organic mud unit suggests pervasive redox reactions, although the interval has been identified as representing a freshwater marsh, an unlikely environment for such conditions. Analyses indicate that this discrepancy results from postdepositional diagenesis driven by millennial-scale environmental parameters. Rising sea level that led to the deposition of the capping clay layer, created anaerobic conditions in the freshwater swamp interval, and isolated it hydrologically from the rest of the sediment column. The subsequent infiltration of marine water into this organic material led to sulfate reduction, the buildup of H2S and FeS, and anoxic conditions. Continued sulfidation eventually resulted in euxinic conditions, as evidenced by elevated levels of Fe, S, and especially Mo, the diagnostic marker of euxinia. Because this chemical transformation occurred long after the original deposition the geochemical signature does not reflect soil chemistry at the time of deposition and cannot be used to infer syn-depositional environmental conditions, emphasizing the importance of recognizing diagenetic processes in paleoenvironmental studies.

  13. The effect of ultrasonic irradiation on the crystallinity of nano-hydroxyapatite produced via the wet chemical method.

    Science.gov (United States)

    Barbosa, Michelle C; Messmer, Nigel R; Brazil, Tayra R; Marciano, Fernanda R; Lobo, Anderson O

    2013-07-01

    Nanohydroxyapatite (nHAp) powders were produced via aqueous precipitation by adopting four different experimental conditions, assisted or non-assisted by ultrasound irradiation (UI). The nHAp powders were characterized by X-ray diffraction, energy-dispersive X-ray fluorescence, Raman and attenuated total reflection Fourier transform infrared spectroscopies, which showed typical surface chemical compositions of nHAp. Analysis found strong connections between UI and the crystallization process, crystal growth properties, as well as correlations between calcination and substitution reactions. Copyright © 2013 Elsevier B.V. All rights reserved.

  14. Chemical characterization of melt-textured YBCO produced by hybrid powder metallurgy

    International Nuclear Information System (INIS)

    To, P.-C.; Meen, James K.

    2008-01-01

    Monolithic YBCO samples were made by traditional top-seeded melt-texturing processes from cold-milled mixtures of Y123 (YBa 2 Cu 3 O 7-δ ) and elemental Y. The bulk composition does not lie on the Y211 (Y 2 BaCuO 5 )-Y123 join so, formation of Y123 from liquid and Y211 is not an essentially isothermal process on cooling. The reaction liquid + Y211 = Y123 is a ternary reaction and occurs over several tens of degrees. The Y123 thus produced has a range in compositions - particularly in Cu:(Y + Ba) - which may reflect crystallization over the thermal interval. The liquid migrates to an invariant point at which CuO also crystallizes with complete loss of liquid. The presence of trains of CuO grains in the YBCO indicates the locations of the last liquids to be preserved in the sample. These trains are dominantly in an annulus 1-3 mm from the edge of the 20-mm diameter sample. Mapping the compositional variation in Y123 may allow mapping the path of crystallization of these monolithic YBCO samples

  15. Chemical characterization of melt-textured YBCO produced by hybrid powder metallurgy

    Energy Technology Data Exchange (ETDEWEB)

    To, P.-C. [Texas Center for Superconductivity and Department of Chemistry, University of Houston, 4800 Calhoun Street, Houston, TX 77035 (United States); Meen, James K. [Texas Center for Superconductivity and Department of Chemistry, University of Houston, 4800 Calhoun Street, Houston, TX 77035 (United States)], E-mail: jmeen@uh.edu

    2008-06-15

    Monolithic YBCO samples were made by traditional top-seeded melt-texturing processes from cold-milled mixtures of Y123 (YBa{sub 2}Cu{sub 3}O{sub 7-{delta}}) and elemental Y. The bulk composition does not lie on the Y211 (Y{sub 2}BaCuO{sub 5})-Y123 join so, formation of Y123 from liquid and Y211 is not an essentially isothermal process on cooling. The reaction liquid + Y211 = Y123 is a ternary reaction and occurs over several tens of degrees. The Y123 thus produced has a range in compositions - particularly in Cu:(Y + Ba) - which may reflect crystallization over the thermal interval. The liquid migrates to an invariant point at which CuO also crystallizes with complete loss of liquid. The presence of trains of CuO grains in the YBCO indicates the locations of the last liquids to be preserved in the sample. These trains are dominantly in an annulus 1-3 mm from the edge of the 20-mm diameter sample. Mapping the compositional variation in Y123 may allow mapping the path of crystallization of these monolithic YBCO samples.

  16. The effect of ultrasonic irradiation on the crystallinity of nano-hydroxyapatite produced via the wet chemical method

    International Nuclear Information System (INIS)

    Barbosa, Michelle C.; Messmer, Nigel R.; Brazil, Tayra R.; Marciano, Fernanda R.; Lobo, Anderson O.

    2013-01-01

    Nanohydroxyapatite (nHAp) powders were produced via aqueous precipitation by adopting four different experimental conditions, assisted or non-assisted by ultrasound irradiation (UI). The nHAp powders were characterized by X-ray diffraction, energy-dispersive X-ray fluorescence, Raman and attenuated total reflection Fourier transform infrared spectroscopies, which showed typical surface chemical compositions of nHAp. Analysis found strong connections between UI and the crystallization process, crystal growth properties, as well as correlations between calcination and substitution reactions. - Highlights: ► Nanohydroxyapatite powders were produced via aqueous precipitation. ► Three methodologies were compared, such as: dropwise, mixture and ultrasound irradiation (UI). ► Analysis found strong connections between UI and the crystallization process

  17. The effect of ultrasonic irradiation on the crystallinity of nano-hydroxyapatite produced via the wet chemical method

    Energy Technology Data Exchange (ETDEWEB)

    Barbosa, Michelle C.; Messmer, Nigel R.; Brazil, Tayra R.; Marciano, Fernanda R.; Lobo, Anderson O., E-mail: loboao@yahoo.com

    2013-07-01

    Nanohydroxyapatite (nHAp) powders were produced via aqueous precipitation by adopting four different experimental conditions, assisted or non-assisted by ultrasound irradiation (UI). The nHAp powders were characterized by X-ray diffraction, energy-dispersive X-ray fluorescence, Raman and attenuated total reflection Fourier transform infrared spectroscopies, which showed typical surface chemical compositions of nHAp. Analysis found strong connections between UI and the crystallization process, crystal growth properties, as well as correlations between calcination and substitution reactions. - Highlights: ► Nanohydroxyapatite powders were produced via aqueous precipitation. ► Three methodologies were compared, such as: dropwise, mixture and ultrasound irradiation (UI). ► Analysis found strong connections between UI and the crystallization process.

  18. A quantitative assay of cortisol in human plasma by high performance liquid chromatography using a selective chemically bonded stationary phase

    NARCIS (Netherlands)

    van den Berg, J.H.M.; Mol, C.R.; Deelder, R.S.; Thijssen, J.H.H.

    1977-01-01

    The extraction and subsequent liquid chromatographic analysis of human plasma samples for cortisol is described. Extraction and chromatography are optimized, resulting in a recovery for cortisol of 96% and a detection limit of 1 microgram cortisol in 100 ml plasma. The application of two chemically

  19. Electron densities and chemical bonding in TiC, TiN and TiO derived from energy band calculations

    International Nuclear Information System (INIS)

    Blaha, P.

    1983-10-01

    It was the aim of this paper to describe the chemical bonding of TiC, TiN and TiO by means of energy bands and electron densities. Using the respective potentials we have calculated the bandstructure of a finer k-grid with the linearized APW method to obtain accurate densities of states (DOS). These DOS wer partitioned into local partial contributions and the metal d DOS were further decomposed into tsub(2g) and esub(g) symmetry components in order to additionally characterize bonding. The electron densities corresponding to the occupied valence states are obtained from the LAPW calculations. They provide further insight into characteristic trends in the series from TiC to TiO: around the nonmetal site the density shows increasing localisation; around the metal site the deviation from spherical symmetry changes from esub(g) to tsub(2g). Electron density plots of characteristic band states allow to describe different types of bonding occurring in these systems. For TiC and TiN recent measurements of the electron densities exist for samples of TiCsub(0.94) and TiNsub(0.99), where defects cause static displacements of the Ti atoms. If this effect can be compensated by an atomic model one hopefully can extrapolate to stoichiometric composition. This procedure allows a comparison with structure factors derived from theoretical electron densities. The agreement for TiN is very good. For TiC the extrapolated data agree in terms of the deviations from spherical symmetry near the Ti site with the LAPW data, but the densities around both atoms are more localized than in theory. An explanation could be: a) the defects affect the electronic structure in TiCsub(0.94) with respect to TiCsub(1.0): b) the applied atomic model does not properly extrapolate to stoichiometry, because parameters of this model correlate or become unphysical. (Author)

  20. Shear bond strength evaluation of chemically-cured and light-cured orthodontic adhesives after enamel deproteinization with 5.25% sodium hypochlorite

    Science.gov (United States)

    Salim, J. C.; Krisnawati; Purbiati, M.

    2017-08-01

    This study aimed to assess the effect of enamel deproteinization with 5.25% sodium hypochlorite (NaOCl) before etching on the shear bond strength (SBS) of Unite (UN; 3M Unitek) and Xihu-BIOM adhesive (XB). Fifty-two maxillary first premolars were divided into four groups: (1) UN and (2) XB according to manufacturer’s recommendation and (3) UN and (4) XB deproteinized with 5.25% NaOCl. Brackets were bonded, and a mechanical test was performed using a universal testing machine. The mean SBS value for groups A1, A2, B1, and B2 was 13.51 ± 2.552, 14.36 ± 2.902, 16.43 ± 2.615, and 13.05 ± 2.348 MPa, respectively. A statistically significant difference in SBSs was observed between chemically cured groups and between group B (p 0.05). NaOCl enamel deproteinization before acid etching has a significant effect on the SBS of Unite adhesive, but not on that of the Xihu-BIOM adhesive. Furthermore, a significant difference in the SBS of Unite and Xihu-BIOM adhesives within the enamel deproteinization group was observed in this study.

  1. Chemical Structure, Property and Potential Applications of Biosurfactants Produced by Bacillus subtilis in Petroleum Recovery and Spill Mitigation

    Science.gov (United States)

    Liu, Jin-Feng; Mbadinga, Serge Maurice; Yang, Shi-Zhong; Gu, Ji-Dong; Mu, Bo-Zhong

    2015-01-01

    Lipopeptides produced by microorganisms are one of the five major classes of biosurfactants known and they have received much attention from scientific and industrial communities due to their powerful interfacial and biological activities as well as environmentally friendly characteristics. Microbially produced lipopeptides are a series of chemical structural analogues of different families and, among them, 26 families covering about 90 lipopeptide compounds have been reported in the last two decades. This paper reviews the chemical structural characteristics and molecular behaviors of surfactin, one of the representative lipopeptides of the 26 families. In particular, two novel surfactin molecules isolated from cell-free cultures of Bacillus subtilis HSO121 are presented. Surfactins exhibit strong self-assembly ability to form sphere-like micelles and larger aggregates at very low concentrations. The amphipathic and surface properties of surfactins are related to the existence of the minor polar and major hydrophobic domains in the three 3-D conformations. In addition, the application potential of surfactin in bioremediation of oil spills and oil contaminants, and microbial enhanced oil recovery are discussed. PMID:25741767

  2. Chemical Structure, Property and Potential Applications of Biosurfactants Produced by Bacillus subtilis in Petroleum Recovery and Spill Mitigation

    Directory of Open Access Journals (Sweden)

    Jin-Feng Liu

    2015-03-01

    Full Text Available Lipopeptides produced by microorganisms are one of the five major classes of biosurfactants known and they have received much attention from scientific and industrial communities due to their powerful interfacial and biological activities as well as environmentally friendly characteristics. Microbially produced lipopeptides are a series of chemical structural analogues of different families and, among them, 26 families covering about 90 lipopeptide compounds have been reported in the last two decades. This paper reviews the chemical structural characteristics and molecular behaviors of surfactin, one of the representative lipopeptides of the 26 families. In particular, two novel surfactin molecules isolated from cell-free cultures of Bacillus subtilis HSO121 are presented. Surfactins exhibit strong self-assembly ability to form sphere-like micelles and larger aggregates at very low concentrations. The amphipathic and surface properties of surfactins are related to the existence of the minor polar and major hydrophobic domains in the three 3-D conformations. In addition, the application potential of surfactin in bioremediation of oil spills and oil contaminants, and microbial enhanced oil recovery are discussed.

  3. Effect of the valence electron concentration on the bulk modulus and chemical bonding in Ta2AC and Zr2AC (A=Al, Si, and P)

    International Nuclear Information System (INIS)

    Schneider, Jochen M.; Music, Denis; Sun Zhimei

    2005-01-01

    We have studied the effect of the valence electron concentration, on the bulk modulus and the chemical bonding in Ta 2 AC and Zr 2 AC (A=Al, Si, and P) by means of ab initio calculations. Our equilibrium volume and the hexagonal ratio (c/a) agree well (within 2.7% and 1.2%, respectively) with previously published experimental data for Ta 2 AlC. The bulk moduli of both Ta 2 AC and Zr 2 AC increase as Al is substituted with Si and P by 13.1% and 20.1%, respectively. This can be understood since the substitution is associated with an increased valence electron concentration, resulting in band filling and an extensive increase in cohesion

  4. Extraction tools for identification of chemical contaminants in estuarine and coastal waters to determine toxic pressure on primary producers.

    Science.gov (United States)

    Booij, Petra; Sjollema, Sascha B; Leonards, Pim E G; de Voogt, Pim; Stroomberg, Gerard J; Vethaak, A Dick; Lamoree, Marja H

    2013-09-01

    The extent to which chemical stressors affect primary producers in estuarine and coastal waters is largely unknown. However, given the large number of legacy pollutants and chemicals of emerging concern present in the environment, this is an important and relevant issue that requires further study. The purpose of our study was to extract and identify compounds which are inhibitors of photosystem II activity in microalgae from estuarine and coastal waters. Field sampling was conducted in the Western Scheldt estuary (Hansweert, The Netherlands). We compared four different commonly used extraction methods: passive sampling with silicone rubber sheets, polar organic integrative samplers (POCIS) and spot water sampling using two different solid phase extraction (SPE) cartridges. Toxic effects of extracts prepared from spot water samples and passive samplers were determined in the Pulse Amplitude Modulation (PAM) fluorometry bioassay. With target chemical analysis using LC-MS and GC-MS, a set of PAHs, PCBs and pesticides was determined in field samples. These compound classes are listed as priority substances for the marine environment by the OSPAR convention. In addition, recovery experiments with both SPE cartridges were performed to evaluate the extraction suitability of these methods. Passive sampling using silicone rubber sheets and POCIS can be applied to determine compounds with different structures and polarities for further identification and determination of toxic pressure on primary producers. The added value of SPE lies in its suitability for quantitative analysis; calibration of passive samplers still needs further investigation for quantification of field concentrations of contaminants. Copyright © 2013 Elsevier Ltd. All rights reserved.

  5. The chemical bonds effect of anthocyanin and chlorophyll dyes on TiO2 for dye-sensitized solar cell (DSSC)

    Science.gov (United States)

    Ahliha, A. H.; Nurosyid, F.; Supriyanto, A.; Kusumaningsih, T.

    2017-11-01

    Anthocyanin and chlorophyll dyes have been blended as the photosensitizer of Dye-Sensitized Solar Cell (DSSC). The results study showed the effect of chemical bond dyes on TiO2 and the efficiency of DSSC. Ratio blend of the anthocyanin and chlorophyll dyes are 1:1. The absorbance of dyes and TiO2 were characterized using UV-Vis Spectrophotometer. The chemical bonds contained in TiO2-dyes were characterized using FT-IR spectrophotometer. The efficiency of DSSC was calculated using I-V meter. The absorption spectra of chlorophyll: anthocyanin blend dye solutions and TiO2 films can increase after the dye adsorption. Absorbance characterization of anthocyanin and chlorophyll dye blend solutions showed three peaks at the wavelength of 412 nm; 535.5 nm; and 656.5 nm. Absorbance characterization of spinach before being blend with anthocyanin dyes solutions showed two peaks at the wavelength of 431 nm and 665.5 nm. The absorption spectra of TiO2 films can increase after the dyes adsorption at the wavelength of 400 nm. FT-IR spectra of TiO2 founded the functional groups C-Br, C=C, and O-H. The functional groups founded in anthocyanin: chlorophyll dye blended on the surface of TiO2 are C-Br, C-O, O-H, C-H, C=C, C=O, and O-H. The result showed that the greatest efficiency of 0.0544% at dye red cabbage-spinach. Adsorption blends of anthocyanin and chlorophyll dyes on the surface of TiO2 can be used as the photosensitizer for DSSC.

  6. Rod like attapulgite/poly(ethylene terephthalate nanocomposites with chemical bonding between the polymer chain and the filler

    Directory of Open Access Journals (Sweden)

    Q. Fu

    2012-08-01

    Full Text Available Poly(ethylene terephthalate (PET nanocomposites containing rod-like silicate attapulgite (AT were prepared via in situ polymerization. It is presented that PET chains identical to the matrix have been successfully grafted onto simple organically pre-modified AT nanorods (MAT surface during the in situ polymerization process. The covalent bonding at the interface was confirmed by Fourier transform infrared spectroscopy (FTIR and thermogravimetric analysis (TGA. The content of grafted PET polymer on the surface of MAT was about 26 wt%. This high grafting density greatly improved the dispersion of fillers, interfacial adhesion as well as the significant confinement of the segmental motion of PET, as compared to the nanocomposites of PET/pristine AT (PET/AT. Owing to the unique interfacial structure in PET/MAT composites, their thermal and mechanical properties have been greatly improved. Compared with neat PET, the elastic modulus and the yield strength of PET/MAT were significantly improved by about 39.5 and 36.8%, respectively, by incorporating only 2 wt % MAT. Our work provides a novel route to fabricate advanced PET nanocomposites using rod-like attapulgite as fillers, which has great potential for industrial applications.

  7. Chemically fixed p-n heterojunctions for polymer electronics by means of covalent B-F bond formation

    Science.gov (United States)

    Hoven, Corey V.; Wang, Huiping; Elbing, Mark; Garner, Logan; Winkelhaus, Daniel; Bazan, Guillermo C.

    2010-03-01

    Widely used solid-state devices fabricated with inorganic semiconductors, including light-emitting diodes and solar cells, derive much of their function from the p-n junction. Such junctions lead to diode characteristics and are attained when p-doped and n-doped materials come into contact with each other. Achieving bilayer p-n junctions with semiconducting polymers has been hindered by difficulties in the deposition of thin films with independent p-doped and n-doped layers. Here we report on how to achieve permanently fixed organic p-n heterojunctions by using a cationic conjugated polyelectrolyte with fluoride counteranions and an underlayer composed of a neutral conjugated polymer bearing anion-trapping functional groups. Application of a bias leads to charge injection and fluoride migration into the neutral layer, where irreversible covalent bond formation takes place. After the initial charging and doping, one obtains devices with no delay in the turn on of light-emitting electrochemical behaviour and excellent current rectification. Such devices highlight how mobile ions in organic media can open opportunities to realize device structures in ways that do not have analogies in the world of silicon and promise new opportunities for integrating organic materials within technologies now dominated by inorganic semiconductors.

  8. Gamma radiation and temperature influence on the chemical effect produced by isomeric transition in the telluric acid

    International Nuclear Information System (INIS)

    Muriel G, M.

    1976-01-01

    When the gamma radiation due to the isomeric transition is internally converted an autoionization is produced. For atoms with a high atomic number this autoionization can be a large one and produce a fragmentation in a molecule. In the specific case of the solid state these fragments remain trapped in different places of the crystalline system. This can be considered as chemical change in the original molecule. These damages produced by the nuclear transformation can be measured by different methods: heating, gamma rays, pressure, etc. In this work the results of an experimental measurement of the behavior of the crystalline telluric acid molecule fragments under gamma radiation (0 to 20 Mrads) with controlled temperature of 2 0 C (-196 0 C to 50 0 C) it is presented. It was observed that the values of the mentioned behavior vary rapidly at first for relatively low doses and that for larger doses these values remained constant. Besides with a lower temperature these variation are progressively lower. (author)

  9. NbF{sub 5} and TaF{sub 5}: Assignment of {sup 19}F NMR resonances and chemical bond analysis from GIPAW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Biswal, Mamata, E-mail: Mamata.Biswal-Susanta_Kumar_Nayak.Etu@univ-lemans.fr [LUNAM Université, Université du Maine, CNRS UMR 6283, Institut des Molécules et des Matériaux du Mans, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9 (France); Body, Monique, E-mail: monique.body@univ-lemans.fr [LUNAM Université, Université du Maine, CNRS UMR 6283, Institut des Molécules et des Matériaux du Mans, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9 (France); Legein, Christophe, E-mail: christophe.legein@univ-lemans.fr [LUNAM Université, Université du Maine, CNRS UMR 6283, Institut des Molécules et des Matériaux du Mans, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9 (France); Sadoc, Aymeric, E-mail: Aymeric.Sadoc@cnrs-imn.fr [Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, CNRS, 2 rue de la Houssinière, BP 32229, 44322 Nantes Cedex 3 (France); Boucher, Florent, E-mail: Florent.Boucher@cnrs-imn.fr [Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, CNRS, 2 rue de la Houssinière, BP 32229, 44322 Nantes Cedex 3 (France)

    2013-11-15

    The {sup 19}F isotropic chemical shifts (δ{sub iso}) of two isomorphic compounds, NbF{sub 5} and TaF{sub 5}, which involve six nonequivalent fluorine sites, have been experimentally determined from the reconstruction of 1D {sup 19}F MAS NMR spectra. In parallel, the corresponding {sup 19}F chemical shielding tensors have been calculated using the GIPAW method for both experimental and DFT-optimized structures. Furthermore, the [M{sub 4}F{sub 20}] units of NbF{sub 5} and TaF{sub 5} being held together by van der Waals interactions, the relevance of Grimme corrections to the DFT optimization processes has been evaluated. However, the semi-empirical dispersion correction term introduced by such a method does not show any significant improvement. Nonetheless, a complete and convincing assignment of the {sup 19}F NMR lines of NbF{sub 5} and TaF{sub 5} is obtained, ensured by the linearity between experimental {sup 19}F δ{sub iso} values and calculated {sup 19}F isotropic chemical shielding σ{sub iso} values. The effects of the geometry optimizations have been carefully analyzed, confirming among other matters, the inaccuracy of the experimental structure of NbF{sub 5}. The relationships between the fluorine chemical shifts, the nature of the fluorine atoms (bridging or terminal), the position of the terminal ones (opposite or perpendicular to the bridging ones), the fluorine charges, the ionicity and the length of the M–F bonds have been established. Additionally, for three of the {sup 19}F NMR lines of NbF{sub 5}, distorted multiplets, arising from {sup 1}J-coupling and residual dipolar coupling between the {sup 19}F and {sup 93}Nb nuclei, were simulated yielding to values of {sup 93}Nb–{sup 19}F {sup 1}J-coupling for the corresponding fluorine sites. - Graphical abstract: The complete assignment of the {sup 19}F NMR lines of NbF{sub 5} and TaF{sub 5} allow establishing relationships between the {sup 19}F δ{sub iso} values, the nature of the fluorine atoms

  10. Practical use of chemical probes for reactive oxygen species produced in biological systems by {gamma}-irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Min Hee; Moon, Yu Ran; Chung, Byung Yeoup; Kim, Jae-Sung [Radiation Research Division for Bio-technology, Korea Atomic Energy Research Institute, 1266 Sinjeong-dong, Jeongeup-si, Jeollabuk-do 580-185 (Korea, Republic of); Lee, Kang-Soo [Crop Production and Technology Major, Chonbuk National University, Jeonju 561-756 (Korea, Republic of); Cho, Jae-Young [Bio-environmental Science Major, Chonbuk National University, Jeonju 561-756 (Korea, Republic of); Kim, Jin-Hong [Radiation Research Division for Bio-technology, Korea Atomic Energy Research Institute, 1266 Sinjeong-dong, Jeongeup-si, Jeollabuk-do 580-185 (Korea, Republic of)], E-mail: jhongkim@kaeri.re.kr

    2009-05-15

    Application of chemical probes, for detection of reactive oxygen species (ROS), was tested during {gamma}-irradiation. The ethanol/{alpha}-(4-pyridyl-1-oxide)-N-tert-butylnitrone (4-POBN) and 3,3'-diaminobenzidine (DAB) were structurally stable enough to detect {sup {center_dot}}OH and H{sub 2}O{sub 2}, increasingly generated by {gamma}-irradiation up to 1000 Gy. Interestingly, the production rate of H{sub 2}O{sub 2}, but not {sup {center_dot}}OH, during {gamma}-irradiation, was significantly different between in vitro systems of lettuce and spinach. These results suggest that 4-POBN and DAB could be utilized as a semi-quantitative probe to quantify {sup {center_dot}}OH and H{sub 2}O{sub 2}, produced by {gamma}-irradiation up to 1000 Gy.

  11. Hydrolysis technology for producing sugars from biomass as raw material for the chemical industry - SugarTech

    Energy Technology Data Exchange (ETDEWEB)

    Siika-aho, M.; Kallioinen, A.; Pakula, T. (and others) (VTT Technical Research Centre of Finland, Espoo (Finland)), email: matti.siika-aho@vtt.fi

    2009-10-15

    In SugarTech project, spruce, forest residue, birch and sugar cane bagasse have been studied as a raw material for production of sugars to be processed further to ethanol and other chemicals. These raw materials containing high proportion of carbohydrates have been analysed and pretreated for enzyme hydrolysis by steam explosion and oxidative methods. The pretreated materials have been studied in respect to yield and enzymatic hydrolysability. Birch and bagasse could easily be pretreated with steam explosion. Catalytic oxidation treatment of spruce produced material with superior hydrolysability to steam exploded material. Enzyme adsorption and desorption were studied aiming at recycling of enzymes in the hydrolysis process. Purified cellulase enzymes were found to have high tendency to adsorption on lignocellulosic substrate. Adsorption could be decreased by additives, e.g. urea and BSA. In addition, the hydrolytic system of Trichoderma reesei in the presence of different substrates has been studied. (orig.)

  12. Curvature evolution of 200 mm diameter GaN-on-insulator wafer fabricated through metalorganic chemical vapor deposition and bonding

    Science.gov (United States)

    Zhang, Li; Lee, Kwang Hong; Kadir, Abdul; Wang, Yue; Lee, Kenneth E.; Tan, Chuan Seng; Chua, Soo Jin; Fitzgerald, Eugene A.

    2018-05-01

    Crack-free 200 mm diameter N-polar GaN-on-insulator (GaN-OI) wafers are demonstrated by the transfer of metalorganic chemical vapor deposition (MOCVD)-grown Ga-polar GaN layers from Si(111) wafers onto SiO2/Si(100) wafers. The wafer curvature of the GaN-OI wafers after the removal of the original Si(111) substrate is correlated with the wafer curvature of the starting GaN-on-Si wafers and the voids on the GaN-on-Si surface that evolve into cracks on the GaN-OI wafers. In crack-free GaN-OI wafers, the wafer curvature during the removal of the AlN nucleation layer, AlGaN strain-compensation buffer layers and GaN layers is correlated with the residual stress distribution within individual layers in the GaN-OI wafer.

  13. FTIR, FT-Raman, UV-Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers.

    Science.gov (United States)

    Alam, Mohammad Jane; Ahmad, Shabbir

    2015-02-05

    FTIR, FT-Raman and electronic spectra of allantoin molecule are recorded and investigated using DFT and MP2 methods with 6-311++G(d,p) basis set. The molecular structure, anharmonic vibrational spectra, natural atomic charges, non-linear optical properties, etc. have been computed for the ground state of allantoin. The anharmonic vibrational frequencies are calculated using PT2 algorithm (Barone method) as well as VSCF and CC-VSCF methods. These methods yield results that are in remarkable agreement with the experiment. The coupling strengths between pairs of modes are also calculated using coupling integral based on 2MR-QFF approximation. The simulations on allantoin dimers have been also performed at B3LYP/6-311++G(d,p) level of theory to investigate the effect of the intermolecular interactions on the molecular structure and vibrational frequencies of the monomer. Vibrational assignments are made with the great accuracy using PED calculations and animated modes. The combination and overtone bands have been also identified in the FTIR spectrum with the help of anharmonic computations. The electronic spectra are simulated in gas and solution at TD-B3LYP/6-311++G(d,p) level of theory. The important global quantities such as electro-negativity, electronic chemical potential, electrophilicity index, chemical hardness and softness based on HOMO, LUMO energy eigenvalues are also computed. NBO analysis has been performed for monomer and dimers of allantoin at B3LYP/6-311++G(d,p) level of theory. Copyright © 2014 Elsevier B.V. All rights reserved.

  14. Effect of experimental factors on magnetic properties of nickel nanoparticles produced by chemical reduction method using a statistical design

    International Nuclear Information System (INIS)

    Vaezi, M.R.; Barzgar Vishlaghi, M.; Farzalipour Tabriz, M.; Mohammad Moradi, O.

    2015-01-01

    Highlights: • Superparamagnetic nickel nanoparticles are synthesized by wet chemical reduction. • Effects of synthesis parameters on magnetic properties are studied. • Central composite experimental design is used for building an empirical model. • Solvents ratio was more influential than reactants mixing rate. - Abstract: Nickel nanoparticles were synthesized by chemical reduction method in the absence of any surface capping agent. The effect of reactants mixing rate and the volume ratio of methanol/ethanol as solvent on the morphology and magnetic properties of nickel nanoparticles were studied by design of experiment using central composite design. X-ray diffraction (XRD) technique and Transmission Electron Microscopy (TEM) were utilized to characterize the synthesized nanoparticles. Size distribution of particles was studied by Dynamic Light Scattering (DLS) technique and magnetic properties of produced nanoparticles were investigated by Vibrating Sample Magnetometer (VSM) apparatus. The results showed that the magnetic properties of nickel nanoparticles were more influenced by volume ratio of methanol/ethanol than the reactants mixing rate. Super-paramagnetic nickel nanoparticles with size range between 20 and 50 nm were achieved when solvent was pure methanol and the reactants mixing rate was kept at 70 ml/h. But addition of more ethanol to precursor solvent leads to the formation of larger particles with broader size distribution and weak ferromagnetic or super-paramagnetic behavior

  15. On the potential of a chemical Bonds: Possible effects of steroids on home run production in baseball

    Science.gov (United States)

    Tobin, R. G.

    2008-01-01

    In recent years several baseball players have hit a remarkable number of home runs, and there has been speculation that their achievements were enhanced by the use of anabolic steroids. Basic mechanics and physiology, combined with simple but reasonable models, show that steroid use by a player who is already highly skilled could produce such dramatic increases in home run production. Because home runs are relatively rare events on the tail of a batter's range distribution, even modest changes in bat speed can increase the proportion of batted balls that result in home runs by 50-100%. The possible effect of steroid use by pitchers is briefly considered.

  16. Nitrilotris(methylenephosphonato)potassium K[μ{sup 6}-NH(CH{sub 2}PO{sub 3}){sub 3}H{sub 4}]: Synthesis, structure, and the nature of the K–O chemical bond

    Energy Technology Data Exchange (ETDEWEB)

    Somov, N. V., E-mail: somov@phys.unn.ru [Lobachevsky State University of Nizhni Novgorod (Russian Federation); Chausov, F. F., E-mail: xps@ftiudm.ru [Russian Academy of Sciences, Physical-Technical Institute, Ural Branch (Russian Federation); Zakirova, R. M., E-mail: ftt@udsu.ru [Udmurt State University (Russian Federation)

    2016-07-15

    The crystal structure of nitrilotris(methylenephosphonato)potassium K[μ{sup 6}-NH(CH{sub 2}PO{sub 3}){sub 3}H{sub 4}]—a three-dimensional coordination polymer—was determined. The potassium atom is coordinated by seven oxygen atoms belonging to the six nearest ligand molecules, resulting in distorted monocapped octahedral coordination geometry. The complex contains the four-membered chelate ring K–O–P–O. The K–O chemical bond is predominantly ionic. Meanwhile, the bonds of the potassium atom with some oxygen atoms have a noticeable covalent component. In addition to coordination bonds, the molecules in the crystal packing are linked by hydrogen bonds.

  17. Experimental setup for producing tungsten coated graphite tiles using plasma enhanced chemical vapor deposition technique for fusion plasma applications

    International Nuclear Information System (INIS)

    Chauhan, Sachin Singh; Sharma, Uttam; Choudhary, K.K.; Sanyasi, A.K.; Ghosh, J.; Sharma, Jayshree

    2013-01-01

    Plasma wall interaction (PWI) in fusion grade machines puts stringent demands on the choice of materials in terms of high heat load handling capabilities and low sputtering yields. Choice of suitable material still remains a challenge and open topic of research for the PWI community. Carbon fibre composites (CFC), Beryllium (Be), and Tungsten (W) are now being considered as first runners for the first wall components of future fusion machines. Tungsten is considered to be one of the suitable materials for the job because of its superior properties than carbon like low physical sputtering yield and high sputter energy threshold, high melting point, fairly high re-crystallization temperature, low fuel retention capabilities, low chemical sputtering with hydrogen and its isotopes and most importantly the reparability with various plasma techniques both ex-situ and in-situ. Plasma assisted chemical vapour deposition is considered among various techniques as the most preferable technique for fabricating tungsten coated graphite tiles to be used as tokamak first wall and target components. These coated tiles are more favourable compared to pure tungsten due to their light weight and easier machining. A system has been designed, fabricated and installed at SVITS, Indore for producing tungsten coated graphite tiles using Plasma Enhanced Chemical Vapor Deposition (PE-CVD) technique for Fusion plasma applications. The system contains a vacuum chamber, a turbo-molecular pump, two electrodes, vacuum gauges, mass analyzer, mass flow controllers and a RF power supply for producing the plasma using hydrogen gas. The graphite tiles will be put on one of the electrodes and WF6 gas will be inserted in a controlled manner in the hydrogen plasma to achieve the tungsten-coating with WF6 dissociation. The system is integrated at SVITS, Indore and a vacuum of the order of 3*10 -6 is achieved and glow discharge plasma has been created to test all the sub-systems. The system design with

  18. Repair Bond Strength of Aged Resin Composite after Different Surface and Bonding Treatments

    Directory of Open Access Journals (Sweden)

    Michael Wendler

    2016-07-01

    Full Text Available The aim of this study was to compare the effect of different mechanical surface treatments and chemical bonding protocols on the tensile bond strength (TBS of aged composite. Bar specimens were produced using a nanohybrid resin composite and aged in distilled water for 30 days. Different surface treatments (diamond bur, phosphoric acid, silane, and sandblasting with Al2O3 or CoJet Sand, as well as bonding protocols (Primer/Adhesive were used prior to application of the repair composite. TBS of the specimens was measured and the results were analyzed using analysis of variance (ANOVA and the Student–Newman–Keuls test (α = 0.05. Mechanically treated surfaces were characterized under SEM and by profilometry. The effect of water aging on the degree of conversion was measured by means of FTIR-ATR spectroscopy. An important increase in the degree of conversion was observed after aging. No significant differences in TBS were observed among the mechanical surface treatments, despite variations in surface roughness profiles. Phosphoric acid etching significantly improved repair bond strength values. The cohesive TBS of the material was only reached using resin bonding agents. Application of an intermediate bonding system plays a key role in achieving reliable repair bond strengths, whereas the kind of mechanical surface treatment appears to play a secondary role.

  19. Isotope and chemical investigation of geothermal springs and thermal water produced by oil wells in potwat area, Pakistan

    International Nuclear Information System (INIS)

    Ahmad, M.; Rafique, M.; Tariq, J.A; Choudhry, M.A.; Hussain, Q.M.

    2008-10-01

    Isotopes and geochemical techniques were applied to investigate the origin, subsurface history and reservoir temperatures of geothermal springs in Potwar. Two sets of water samples were collected. Surface temperatures of geothermal springs ranges from 52 to 68.3 C. Waters produced by oil wells in Potwar area were also investigated. Geothermal springs of Potwar area are Na-HCO/sub 3/ type, while the waters produced by oil wells are Na-Cl and Ca-Cl types. Source of both the categories of water is meteoric water recharged from the outcrops of the formations in the Himalayan foothills. These waters undergo very high /sup 18/O-shift (up to 18%) due to rock-water interaction at higher temperatures. High salinity of the oil field waters is due to dissolution of marine evaporites. Reservoir temperatures of thermal springs determined by the Na-K geo thermometers are in the range of 56-91 deg. C, while Na-K-Ca, Na-K-Mg, Na-K-Ca-Mg and quartz geo thermometers give higher temperatures up to 177 C. Reservoir temperature determined by /sup 18/O(SO/Sub 4/-H/sub 2/O) geo thermometer ranges from 112 to 138 deg. C. There is wide variation in reservoir temperatures (54-297 deg. C) of oil fields estimated by different chemical geo thermometers. Na-K geo thermometer seems more reliable which gives close estimates to real temperature (about 100 deg. C) determined during drilling of oil wells. (author)

  20. Bond Issues.

    Science.gov (United States)

    Pollack, Rachel H.

    2000-01-01

    Notes trends toward increased borrowing by colleges and universities and offers guidelines for institutions that are considering issuing bonds to raise money for capital projects. Discussion covers advantages of using bond financing, how use of bonds impacts on traditional fund raising, other cautions and concerns, and some troubling aspects of…

  1. Survival of bonded lingual retainers with chemical or photo polymerization over a 2-year period: a single-center, randomized controlled clinical trial.

    Science.gov (United States)

    Pandis, Nikolaos; Fleming, Padhraig S; Kloukos, Dimitrios; Polychronopoulou, Argy; Katsaros, Christos; Eliades, Theodore

    2013-08-01

    The objective of this trial was to compare the survival rates of mandibular lingual retainers bonded with either chemically cured or light-cured adhesive after orthodontic treatment. Patients having undergone orthodontic treatment at a private orthodontic office were randomly allocated to fixed retainers placed with chemically cured composite or light-cured composite. Eligibility criteria included no active caries, restorations, or fractures on the mandibular anterior teeth, and adequate oral hygiene. The main outcome was any type of first-time lingual retainer breakage; pattern of failure (adapted adhesive remnant index scores) was a secondary outcome. Randomization was accomplished with random permuted blocks of 20 patients with allocation concealed in sequentially numbered, opaque, sealed envelopes. Blinding was applicable for outcome assessment only. Patients were reviewed at 1, 3, and 6 months and then every 6 months after placement of the retainer until completion of the study. Data were analyzed using survival analysis including Cox regression; sensitivity analysis was carried out after data imputation for subjects lost to follow-up. Two hundred twenty patients (median age, 16 years; interquartile range, 2; range, 12-47 years) were randomized in a 1:1 ratio to either chemical or light curing. Baseline characteristics were similar between groups, the median follow-up period was 2.19 years (range, 0.003-3.64 years), and 16 patients were lost to follow-up. At a minimum follow-up of 2 years, 47 of 110 (42.7%) and 55 of 110 (50.0%) retainers had some type of failure with chemically cured and light-cured adhesive, respectively (log-rank test, P = 0.35). Data were analyzed on an intention-to-treat basis, and the hazard ratio (HR) was 1.15 (95% confidence interval [CI], 0.88-1.70; P = 0.47). There was weak evidence that age is a significant predictor for lingual retainer failures (HR, 0.96; 95% CI, 0.93-1.00; P = 0.08). Adhesive remnant index scoring was

  2. Three methods to measure RH bond energies

    International Nuclear Information System (INIS)

    Berkowitz, J.; Ellison, G.B.; Gutman, D.

    1993-01-01

    In this paper the authors compare and contrast three powerful methods for experimentally measuring bond energies in polyatomic molecules. The methods are: radical kinetics; gas phase acidity cycles; and photoionization mass spectroscopy. The knowledge of the values of bond energies are a basic piece of information to a chemist. Chemical reactions involve the making and breaking of chemical bonds. It has been shown that comparable bonds in polyatomic molecules, compared to the same bonds in radicals, can be significantly different. These bond energies can be measured in terms of bond dissociation energies

  3. Chemical and Sensory Properties Evaluation of Pandesal Bread Produced From Wheat and Milkfish (Chanos chanos Flour Mixtures

    Directory of Open Access Journals (Sweden)

    Raymund B. Moreno

    2018-02-01

    Full Text Available This research was conducted to determine the chemical composition of pandesal bread produced from wheat and milkfish flour mixtures. This study also aimed to investigate the sensory level of acceptability of pandesal bread produced from wheat and milkfish flour mixtures as to appearance, aroma, taste, texture and general acceptability in 0%, 5%, 10% and 15% proportions of milkfish flour. Based on the findings of the study, the percentage of most acceptable treatment which is 95 % wheat flour with 5 % milkfish flour were; moisture content, crude protein, total fat, ash, carbohydrate and energy were 21.3, 10.9, 5.72, 1.58, 60.5 g/100 g. and 337 Kcal/100 g. respectively. In terms of appearance, aroma, texture, flavor, and general acceptability, significant differences were determined in the level of sensory acceptability of pandesal bread produced from wheat and milkfish flour mixtures with different proportions. The findings of this study also showed that there is a relation as to the proportional percentage of the different treatments in the sensory acceptability of the bangus pandesal – the lower the percentage of the milkfish flour added, the higher is the sensory acceptability of the finished product in terms of texture, taste and the general acceptability as a whole. As a recommendation, the results of adding milkfish flour into pandesal bread will be made the baseline database, using the information obtained, as a useful point of reference for further studies and to improve existing products and food processes, as well as for the development of new ones.

  4. Sequential chemical treatment of radium species in TENORM waste sludge produced from oil and natural gas production

    International Nuclear Information System (INIS)

    El Afifi, E.M.; Awwad, N.S.; Hilal, M.A.

    2009-01-01

    This paper is dedicated to the treatment of sludge occurring in frame of the Egyptian produced from oil and gas production. The activity levels of three radium isotopes: Ra-226 (of U-series), Ra-228 and Ra-224 (of Th-series) in the solid TENORM waste (sludge) were first evaluated and followed by a sequential treatment for all radium species (fractions) presented in TENORM. The sequential treatment was carried out based on two approaches 'A' and 'B' using different chemical solutions. The results obtained indicate that the activity levels of all radium isotopes (Ra-226, Ra-228 and Ra-224) of the environmental interest in the TENORM waste sludge were elevated with regard to exemption levels established by IAEA [International Atomic Energy Agency (IAEA), International basic safety standards for the protection against ionizing radiation and for the safety of radiation sources. GOV/2715/Vienna, 1994]. Each approach of the sequential treatment was performed through four steps using different chemical solutions to reduce the activity concentration of radium in a large extent. Most of the leached radium was found as an oxidizable Ra species. The actual removal % leached using approach B was relatively efficient compared to A. It is observed that the actual removal percentages (%) of Ra-226, Ra-228 and Ra-224 using approach A are 78 ± 2.8, 64.8 ± 4.1 and 76.4 ± 5.2%, respectively. Whereas in approach A, the overall removal % of Ra-226, Ra-228 and Ra-228 was increased to ∼91 ± 3.5, 87 ± 4.1 and 90 ± 6.2%, respectively

  5. Dual purpose microalgae-bacteria-based systems that treat wastewater and produce biodiesel and chemical products within a biorefinery.

    Science.gov (United States)

    Olguín, Eugenia J

    2012-01-01

    Excess greenhouse gas emissions and the concomitant effect on global warming have become significant environmental, social and economic threats. In this context, the development of renewable, carbon-neutral and economically feasible biofuels is a driving force for innovation worldwide. A lot of effort has been put into developing biodiesel from microalgae. However, there are still a number of technological, market and policy barriers that are serious obstacles to the economic feasibility and competitiveness of such biofuels. Conversely, there are also a number of business opportunities if the production of such alternative biofuel becomes part of a larger integrated system following the Biorefinery strategy. In this case, other biofuels and chemical products of high added value are produced, contributing to an overall enhancement of the economic viability of the whole integrated system. Additionally, dual purpose microalgae-bacteria-based systems for treating wastewater and production of biofuels and chemical products significantly contribute to a substantial saving in the overall cost of microalgae biomass production. These types of systems could help to improve the competitiveness of biodiesel production from microalgae, according to some recent Life Cycle Analysis studies. Furthermore, they do not compete for fresh water resources for agricultural purposes and add value to treating the wastewater itself. This work reviews the most recent and relevant information about these types of dual purpose systems. Several aspects related to the treatment of municipal and animal wastewater with simultaneous recovery of microalgae with potential for biodiesel production are discussed. The use of pre-treated waste or anaerobic effluents from digested waste as nutrient additives for weak wastewater is reviewed. Isolation and screening of microalgae/cyanobacteria or their consortia from various wastewater streams, and studies related to population dynamics in mixed cultures

  6. Rotational Spectrum, Conformational Composition, Intramolecular Hydrogen Bonding, and Quantum Chemical Calculations of Mercaptoacetonitrile (HSCH2C≡N), a Compound of Potential Astrochemical Interest.

    Science.gov (United States)

    Møllendal, Harald; Samdal, Svein; Guillemin, Jean-Claude

    2016-03-31

    The microwave spectra of mercaptoacetonitrile (HSCH2C≡N) and one deuterated species (DSCH2C≡N) were investigated in the 7.5-124 GHz spectral interval. The spectra of two conformers denoted SC and AP were assigned. The H-S-C-C chain of atoms is synclinal in SC and anti-periplanar in AP. The ground state of SC is split into two substates separated by a comparatively small energy difference resulting in closely spaced transitions with equal intensities. Several transitions of the parent species of SC deviate from Watson's Hamiltonian. Only slight improvements were obtained using a Hamiltonian that takes coupling between the two substates into account. Deviations from Watson's Hamiltonian were also observed for the parent species of AP. However, the spectrum of the deuterated species, which was investigated only for the SC conformer, fits satisfactorily to Watson's Hamiltonian. Relative intensity measurements found SC to be lower in energy than AP by 3.8(3) kJ/mol. The strength of the intramolecular hydrogen bond between the thiol and cyano groups was estimated to be ∼2.1 kJ/mol. The microwave work was augmented by quantum chemical calculations at CCSD and MP2 levels using basis sets of minimum triple-ζ quality. Mercaptoacetonitrile has astrochemical interest, and the spectra presented herein should be useful for a potential identification of this compound in the interstellar medium. Three different ways of generating mercaptoacetonitrile from compounds already found in the interstellar medium were explored by quantum chemical calculations.

  7. Analysis of chemical bond states and electrical properties of stacked AlON/HfO{sub 2} gate oxides formed by using a layer-by-layer technique

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Wonjoon; Lee, Jonghyun; Yang, Jungyup; Kim, Chaeok; Hong, Jinpyo; Nahm, Tschanguh; Byun, Byungsub; Kim, Moseok [Hanyang University, Seoul (Korea, Republic of)

    2006-06-15

    Stacked AlON/HfO{sub 2} thin films for gate oxides in metal-oxide-semiconductor devices are successfully prepared on Si substrates by utilizing a layer-by-layer technique integrated with an off-axis RF remote plasma sputtering process at room temperature. This off-axis structure is designed to improve the uniformity and the quality of gate oxide films. Also, a layer-by-layer technique is used to control the interface layer between the gate oxide and the Si substrate. The electrical properties of our stacked films are characterized by using capacitance versus voltage and leakage current versus voltage measurements. The stacked AlON/HfO{sub 2} gate oxide exhibits a low leakage current of about 10{sup -6} A/cm{sup 2} and a high dielectric constant value of 14.26 by effectively suppressing the interface layer between gate oxide and Si substrate. In addition, the chemical bond states and the optimum thickness of each AlON and HfO{sub 2} thin film are analyzed using X-ray photoemission spectroscopy and transmission electron microscopy measurement.

  8. Effect of surface pretreatment on interfacial chemical bonding states of atomic layer deposited ZrO2 on AlGaN

    International Nuclear Information System (INIS)

    Ye, Gang; Arulkumaran, Subramaniam; Ng, Geok Ing; Li, Yang; Ang, Kian Siong; Wang, Hong; Ng, Serene Lay Geok; Ji, Rong; Liu, Zhi Hong

    2015-01-01

    Atomic layer deposition (ALD) of ZrO 2 on native oxide covered (untreated) and buffered oxide etchant (BOE) treated AlGaN surface was analyzed by utilizing x-ray photoelectron spectroscopy (XPS) and high-resolution transmission electron microscopy. Evidenced by Ga–O and Al–O chemical bonds by XPS, parasitic oxidation during deposition is largely enhanced on BOE treated AlGaN surface. Due to the high reactivity of Al atoms, more prominent oxidation of Al atoms is observed, which leads to thicker interfacial layer formed on BOE treated surface. The results suggest that native oxide on AlGaN surface may serve as a protecting layer to inhibit the surface from further parasitic oxidation during ALD. The findings provide important process guidelines for the use of ALD ZrO 2 and its pre-ALD surface treatments for high-k AlGaN/GaN metal–insulator–semiconductor high electron mobility transistors and other related device applications

  9. A study of vibrational spectra and investigations of charge transfer and chemical bonding features of 2-chloro benzimidazole based on DFT computations

    Science.gov (United States)

    Muthunatesan, S.; Ragavendran, V.

    2015-01-01

    Benzimidazoles are bicyclic heteroatomic molecules. Polycyclic heteroatomic molecules have extensive coupling of different modes leading to strong coupling of force constants associated with the various chemical bonds of the molecules. To carry out a detailed vibrational spectroscopic analysis of such a bicyclic heteroatomic molecule, FT-IR and FT-Raman spectra of 2-chloro benzimidazole (CBZ) have been recorded in the condensed phase. Density Functional Theory calculations in the B3LYP/6-31G* level have been carried out to determine the optimized geometry and vibrational frequencies. In order to obtain a close agreement between theoretical and observed frequencies and hence to perform a reliable assignment, the theoretical DFT force field was transformed from Cartesian to local symmetry co-ordinates and then scaled empirically using SQM methodology. The SQM treatment resulted in a RMS deviation of 9.4 cm-1. For visual comparison, the observed and calculated spectra are presented on a common wavenumber scale. From the NBO analysis, the electron density (ED) charge transfers in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The calculated Homo and Lumo energies show that charge transfer occurs within the molecule. The results obtained from the vibrational, NBO and HOMO-LUMO analyses have been properly tabulated.

  10. Efficient chemical and enzymatic saccharification of the lignocellulosic residue from Agave tequilana bagasse to produce ethanol by Pichia caribbica.

    Science.gov (United States)

    Saucedo-Luna, Jaime; Castro-Montoya, Agustin Jaime; Martinez-Pacheco, Mauro Manuel; Sosa-Aguirre, Carlos Ruben; Campos-Garcia, Jesus

    2011-06-01

    Bagasse of Agave tequilana (BAT) is the residual lignocellulosic waste that remains from tequila production. In this study we characterized the chemical composition of BAT, which was further saccharified and fermented to produce ethanol. BAT was constituted by cellulose (42%), hemicellulose (20%), lignin (15%), and other (23%). Saccharification of BAT was carried out at 147 °C with 2% sulfuric acid for 15 min, yielding 25.8 g/l of fermentable sugars, corresponding to 36.1% of saccharificable material (cellulose and hemicellulose contents, w/w). The remaining lignocellulosic material was further hydrolyzed by commercial enzymes, ~8.2% of BAT load was incubated for 72 h at 40 °C rendering 41 g/l of fermentable sugars corresponding to 73.6% of the saccharificable material (w/w). Mathematic surface response analysis of the acid and enzymatic BAT hydrolysis was used for process optimization. The results showed a satisfactory correlation (R (2) = 0.90) between the obtained and predicted responses. The native yeast Pichia caribbica UM-5 was used to ferment sugar liquors from both acid and enzymatic hydrolysis to ethanol yielding 50 and 87%, respectively. The final optimized process generated 8.99 g ethanol/50 g of BAT, corresponding to an overall 56.75% of theoretical ethanol (w/w). Thus, BAT may be employed as a lignocellulosic raw material for bioethanol production and can contribute to BAT residue elimination from environment.

  11. Physico-chemical characteristics of oil produced from seeds of some date palm cultivars (Phoenix dactylifera L.) .

    Science.gov (United States)

    Soliman, S S; Al-Obeed, R S; Ahmed, T A

    2015-03-01

    The oil content of saturated and unsaturated fatty acids with some physico-chemical properties and nutrients were investigated in oil produced from seeds of six important date palm cultivars and one seed strain present in Saudi Arabia. The results indicated that the oil extracted from six seed cultivars of date palm ranged from 6.73-10.89% w/w oil. The refractive index of date seeds oil was found to be between 1.4574 to 1.4615. The iodine values, acid values and saponification values were in the range of 74.2-86.6 g iodine 100 g(-1); 2.50-2.58 mg KOH g(-1) and 0.206-0.217 mg KOH g(-1), respectively. Lauric acid, Myristic acid, Palmitic acid C15, Palmitic acid C16 Stearic acid, Arachidic acid and Behenic acid of date seeds oil contents were found between 8.67-49.27; 7.01-15.43; 0-0.57; 4.82-18.09; 1.02-7.86; 0-0.08; and 0-0.15% w/w, in that order. Omega-6 and Omega-9 of date seeds oil were found between 7.31-17.87 and 52.12-58.78%, respectively. Khalas, Barhy cvs. and seed strain gave highest K and Ca, Na and Fe, Mg as compared with other studied cultivars.

  12. Data on color and chemical composition of dried scallop (Mizuhopecten yessoensis produced in different areas of Hokkaido, Japan

    Directory of Open Access Journals (Sweden)

    Hisaki Enda

    2018-02-01

    Full Text Available Dried scallop is used in Chinese, Japanese, and French cuisines for its unique flavor and taste. The quality of dried scallop is rated according to its clear, shiny brown color, developed by the Maillard reaction between sugars and amino acids. This article reports the colors, represented by L* and a* values, and chemical composition (water, salinity, Brix, proteins, and amino acids of dried scallop products. The dried scallops were produced in Tokoro, Sarufutsu, and Saroma in Hokkaido, Japan. The color of the dried scallops had values of 45.7–52.0 for L* and 2.31–5.08 for a*. The salinity of the products was 15.1–17.7%. The amino acid contents were 1350.8–1668.6 mg/100 g. The data collected here are provided in table format. The data can serve as a reference for commercial dried scallop products to determine product quality. Keywords: Quality of products, Dried scallop, Seasoning ingredient, Browning

  13. Hydrolysis technology for producing sugars from biomass as raw material for the chemical industry - SugarTech

    Energy Technology Data Exchange (ETDEWEB)

    Kallioinen, A.; Haekkinen, M.; Pakula, T. (and others) (VTT Technical Research Centre of Finland, Espoo (Finland)), Email: anne.kallioinen@vtt.fi

    2010-10-15

    In SugarTech project, spruce, forest residue, birch and sugar cane bagasse have been studied as a raw material for production of sugars to be processed further to ethanol and other chemicals. These raw materials containing high proportion of carbohydrates have been analysed and pretreated for enzyme hydrolysis by steam explosion and oxidative methods. The pretreated materials have been studied in respect to yield and enzymatic hydrolysability. Birch and bagasse could easily be pretreated with steam explosion. Catalytic and alkaline oxidation treatment of spruce produced material with superior hydrolysability to steam exploded material. Enzyme adsorption and desorption were studied with lignocellulosic substrates aiming at recycling of enzymes in the hydrolysis process. After enzymatic hydrolysis, a major part of the enzymes remained bound to substrate in spite of high degree of hydrolysis. Desorption of enzymes could be detected only with catalytically oxidised spruce. In addition, the hydrolytic system of Trichoderma reesei, which is a widely used fungus for cellulase enzyme production, has been studied in the presence of different substrates. The substrate and the pretreatment method had clear effects on gene expression profile. (orig.)

  14. Raman enhancement on ultra-clean graphene quantum dots produced by quasi-equilibrium plasma-enhanced chemical vapor deposition.

    Science.gov (United States)

    Liu, Donghua; Chen, Xiaosong; Hu, Yibin; Sun, Tai; Song, Zhibo; Zheng, Yujie; Cao, Yongbin; Cai, Zhi; Cao, Min; Peng, Lan; Huang, Yuli; Du, Lei; Yang, Wuli; Chen, Gang; Wei, Dapeng; Wee, Andrew Thye Shen; Wei, Dacheng

    2018-01-15

    Graphene is regarded as a potential surface-enhanced Raman spectroscopy (SERS) substrate. However, the application of graphene quantum dots (GQDs) has had limited success due to material quality. Here, we develop a quasi-equilibrium plasma-enhanced chemical vapor deposition method to produce high-quality ultra-clean GQDs with sizes down to 2 nm directly on SiO 2 /Si, which are used as SERS substrates. The enhancement factor, which depends on the GQD size, is higher than conventional graphene sheets with sensitivity down to 1 × 10 -9  mol L -1 rhodamine. This is attributed to the high-quality GQDs with atomically clean surfaces and large number of edges, as well as the enhanced charge transfer between molecules and GQDs with appropriate diameters due to the existence of Van Hove singularities in the electronic density of states. This work demonstrates a sensitive SERS substrate, and is valuable for applications of GQDs in graphene-based photonics and optoelectronics.

  15. Parental Bonding

    Directory of Open Access Journals (Sweden)

    T. Paul de Cock

    2014-08-01

    Full Text Available Estimating the early parent–child bonding relationship can be valuable in research and practice. Retrospective dimensional measures of parental bonding provide a means for assessing the experience of the early parent–child relationship. However, combinations of dimensional scores may provide information that is not readily captured with a dimensional approach. This study was designed to assess the presence of homogeneous groups in the population with similar profiles on parental bonding dimensions. Using a short version of the Parental Bonding Instrument (PBI, three parental bonding dimensions (care, authoritarianism, and overprotection were used to assess the presence of unobserved groups in the population using latent profile analysis. The class solutions were regressed on 23 covariates (demographics, parental psychopathology, loss events, and childhood contextual factors to assess the validity of the class solution. The results indicated four distinct profiles of parental bonding for fathers as well as mothers. Parental bonding profiles were significantly associated with a broad range of covariates. This person-centered approach to parental bonding has broad utility in future research which takes into account the effect of parent–child bonding, especially with regard to “affectionless control” style parenting.

  16. Nb2OsB2, with a new twofold superstructure of the U3Si2 type: Synthesis, crystal chemistry and chemical bonding

    International Nuclear Information System (INIS)

    Mbarki, Mohammed; Touzani, Rachid St.; Fokwa, Boniface P.T.

    2013-01-01

    The new ternary metal-rich boride, Nb 2 OsB 2 , was synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. The compound was characterized from single-crystal X-ray data and EDX measurements. It crystallizes as a new superstructure (space group P4/mnc, no. 128) of the tetragonal U 3 Si 2 -structure type with lattice parameters a=5.922(1) Å and c=6.879(2) Å. All of the B atoms are involved in B 2 dumbbells with B–B distances of 1.89(4) Å. Structure relaxation using VASP (Vienna ab intio Simulation Package) has confirmed the space group and the lattice parameters. According to electronic structure calculations (TB–LMTO–ASA), the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic Os–B, Nb–B and Nb–Os bonds are also found: These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of this new phase. The density of state at the Fermi level predicts metallic behavior, as expected, from this metal-rich boride. - Graphical abstract: Nb 2 OsB 2 is, to the best of our knowledge, the first fully characterized phase in the ternary Nb–Os–B system. It crystallizes (space group P4/mnc, 128) with a new twofold superstructure of the U 3 Si 2 structure type (space group P4/mbm, 127), and is therefore the first boride in this structure family crystallizing with a superstructure of the U 3 Si 2 structure type. We show that the distortions leading to this superstructure occurs mainly in the Nb-layer, which tries to accommodate the large osmium atoms. The consequence of this puckering is the building osmium dumbbells instead of chains along [001]. - Highlights: • First compound in the Nb–Os–B system. • New twofold superstructure of U 3 Si 2 structure type. • Puckering of Nb-layer responsible for superstructure occurrence. • Chemical bonding studied by density functional theory

  17. High and low oxidation states and special bonding situations. An investigation of f-elements, xenon and fluorine by matrix-isolation spectroscopy and quantum-chemical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Vent-Schmidt, Thomas

    2015-11-30

    During this thesis, the matrix-isolation technique in conjuction with quantum-chemical calculations has been employed in order to synthesize and characterize new compounds. The focus of the study were new species of the actinide and lanthanide series, but the photochemistry of XeO{sub 4} and the polyfluorides were also investigated. Based on the experience of laser ablated uranium and thorium atoms with H{sub 2} and F{sub 2} the reaction of these actinide atoms with HF has been investigated. The main products in these experiments are HThF and HUF which contain an actinide metal in the rather scarce +II oxidation state. In addition, the deuterated compounds have also been prepared and the isotopic shifts support the assignment. The higher hydride fluorides of thorium such as HThF{sub 3}, H{sub 2}ThF{sub 2} and H{sub 3}ThF have also been observed, whereas there is only little evidence for higher uranium hydride fluorides. The different behavior of the two metals under similar reaction conditions has been investigated theoretically. Besides the hydride fluorides, the reaction of the actinide atoms with HF gives also rise to the low valent fluorides and hydrides such as AnH and AnF (An = U, Th). These compounds have already been identified in experiments using fluorine or hydrogen as reagent, but a more reliable assignment can be made in these experiments due to the lower concentration of H or F. In addition, ThF{sub 2} has been observed in these experiments and there is evidence for the unknown difluoride of uranium, which will be addressed in a future paper. Experiments with laser ablated uranium and thorium atoms were extended to the reaction of these metals with H{sub 2}Se. Previous experiments using H{sub 2}O and H{sub 2}S instead of H{sub 2}Se yielded H{sub 2}AnX (An = U, Th; X = O, S) compounds which show evidence for an actinide-chalcogenide multiple bond. The new synthesized species H{sub 2}ThSe and H{sub 2}USe are characterized by their symmetric and

  18. Biodiesel: o ônus e o bônus de produzir combustível Biodiesel: the charge and the bond of the fuel producing

    Directory of Open Access Journals (Sweden)

    Paulo Regis Ferreira da Silva

    2008-06-01

    do óleo diesel, mas as vantagens ambientais e agrícolas dependem de estudos pendentes em vários elos da cadeia produtiva.The petroleum dependence and the pollution generated by its use are the big disadvantages of this fuel, which demand look for another source of energy. Biodiesel is the fuel obtained from vegetables oils or animal fat, which can substitute petroleum diesel, total or partially. Three processes are possible to obtain biodiesel: cracking, tranesterfication or esterification, having glycerin as a derivate. The Brazilian National Program for Production and Use of Biodiesel stimulates the transesterification process, which is the chemical reaction of the triglycerides with alcohols (methanol or ethanol using a catalyst (NaOH. The goal of this revision was to discuss the advantages and disadvantages that biodiesel production can bring for agriculture and environmental and the competition that could occur for natural resources between food and fuel production. The biodiesel obtained from renewable sources has as advantages the lower pollutant it gases emission and lower persistence in the soil. However, it has a higher cost production than petroleum diesel and the energy balance is less favourable, although it can vary with the system production used. The higher demand for oleaginous grains will increase the number of species used in crop production. In the south of Brazil, the species more stimulated are soybean, sunflower, canola and castor plant. Castor, that is an alternative for drought regions, is being genetically modified for fuel production, but it has the big disadvantage of ricin production, which is very poisonous for human and environment. Sunflower produces a very healthy oil for human use, with high levels of fat poliinsaturated acids. Biodiesel is a good alternative to substitute partial or totally petroleum diesel, but the environmental and agricultural advantages depend on studies in every link of its production chain.

  19. Spectral Theory of Chemical Bonding

    National Research Council Canada - National Science Library

    Langhoff, P. W; Boatz, J. A; Hinde, R. J; Sheehy, J. A

    2004-01-01

    .... Wave function antisymmetry in the aggregate atomic spectral-product basis is enforced by unitary transformation performed subsequent to formation of the Hamiltonian matrix, greatly simplifying its construction...

  20. Evaluation of the nutritional value of locally produced forage in Korea using chemical analysis and in vitro ruminal fermentation.

    Science.gov (United States)

    Ki, Kwang Seok; Park, Su Bum; Lim, Dong Hyun; Seo, Seongwon

    2017-03-01

    The use of locally produced forage (LPF) in cattle production has economic and environmental advantages over imported forage. The objective of this study was to characterize the nutritional value of LPF commonly used in Korea. Differences in ruminal fermentation characteristics were also examined for the LPF species commonly produced from two major production regions: Chungcheong and Jeolla. Ten LPF (five from each of the two regions) and six of the most widely used imported forages originating from North America were obtained at least three times throughout a year. Each forage species was pooled and analyzed for nutrient content using detailed chemical analysis. Ruminal fermentation characteristics were also determined by in vitro anaerobic incubations using strained rumen fluid for 0, 3, 6, 12, 24, and 48 h. At each incubation time, total gas, pH, ammonia, volatile fatty acid (VFA) concentrations, and neutral detergent fiber digestibility were measured. By fitting an exponential model, gas production kinetics were obtained. Significant differences were found in the non-fiber carbohydrate (NFC) content among the forage species and the regions (pruminal fermentation of LPF between the two regions and interactions between regions and forage species were also significant (pruminal fermentation was lower in the forages from Chungcheong than from Jeolla (p<0.01), and total VFA concentration was higher in Chungcheong than in Jeolla (p = 0.05). This implies that fermentation was more active with the forages from Chungcheong than from Jeolla. Analysis of gas production profiles showed the rate of fermentation differed among forage species (p<0.05). The results of the present study showed that the nutritional values of some LPF (i.e., corn silage and Italian ryegrass) are comparable to those of imported forages widely used in Korea. This study also indicated that the nutritional value of LPF differs by origin, as well as by forage species. Detailed analyses of nutrient

  1. Optimising hydrogen bonding in solid wood

    DEFF Research Database (Denmark)

    Engelund, Emil Tang

    2009-01-01

    The chemical bonds of wood are both covalent bonds within the wood polymers and hydrogen bonds within and between the polymers. Both types of bonds are responsible for the coherence, strength and stiffness of the material. The hydrogen bonds are more easily modified by changes in load, moisture...... and temperature distorting the internal bonding state. A problem arises when studying hydrogen bonding in wood since matched wood specimens of the same species will have very different internal bonding states. Thus, possible changes in the bonding state due to some applied treatment such as conditioning...... maintaining 100 % moisture content of the wood. The hypothesis was that this would enable a fast stress relaxation as a result of reorganization of bonds, since moisture plasticizes the material and temperature promotes faster kinetics. Hereby, all past bond distortions caused by various moisture, temperature...

  2. Direct Detection of a Chemical Equilibrium between a Localized Singlet Diradical and Its σ-Bonded Species by Time-Resolved UV/Vis and IR Spectroscopy.

    Science.gov (United States)

    Yoshidomi, Shohei; Mishima, Megumi; Seyama, Shin; Abe, Manabu; Fujiwara, Yoshihisa; Ishibashi, Taka-Aki

    2017-03-06

    Localized singlet diradicals are key intermediates in bond homolyses. The singlet diradicals are energetically much less stable than the σ-bonded species. In general, only one-way reactions from diradicals to σ-bonded species are observed. In this study, a thermal equilibrium between a singlet 1,2-diazacyclopentane-3,5-diyl diradical and the corresponding σ-bonded species was directly observed. The singlet diradical was more stable than the σ-bonded species. The solvent effect clarified key features, such as the zwitterionic character of the singlet diradical. The effect of the nitrogen atoms is discussed in detail. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Effects of annealing temperatures on the morphological, mechanical, surface chemical bonding, and solar selectivity properties of sputtered TiAlSiN thin films

    International Nuclear Information System (INIS)

    Rahman, M. Mahbubur; Jiang, Zhong-Tao; Zhou, Zhi-feng; Xie, Zonghan; Yin, Chun Yang; Kabir, Humayun; Haque, Md. Mahbubul; Amri, Amun; Mondinos, Nicholas; Altarawneh, Mohammednoor

    2016-01-01

    Quaternary sputtered TiAlSiN coatings were investigated for their high temperature structural stability, surface morphology, mechanical behaviors, surface chemical bonding states, solar absorptance and thermal emittance for possible solar selective surface applications. The TiAlSiN films were synthesized, via unbalanced magnetron sputtered technology, on AISI M2 steel substrate and annealed at 500 °C - 800 °C temperature range. SEM micrographs show nanocomposite-like structure with amorphous grain boundaries. Nanoindentation analyses indicate a decrease of hardness, plastic deformation and constant yield strength for the coatings. XPS analysis show mixed Ti, Al and Si nitride and oxide as main coating components but at 800 °C the top layer of the coatings is clearly composed of only Ti and Al oxides. Synchrotron radiation XRD (SR-XRD) results indicate various Ti, Al and Si nitride and oxide phases, for the above annealing temperature range with a phase change occurring with the Fe component of the substrate. UV–Vis spectroscopy, FTIR spectroscopy studies determined a high solar selectivity, s of 24.6 for the sample annealed at 600 °C. Overall results show good structural and morphological stability of these coatings at temperatures up to 800 °C with a very good solar selectivity for real world applications. - Highlights: • TiAlSiN sputtered coatings were characterized for solar selective applications. • In situ synchrotron radiation XRD were studies show the occurrence of multiple stable phases. • A high selectivity of 24.63 has been achieved for the coatings annealed at 700 °C. • Existence of XRD phases were also confirmed by XPS measurements. • At high temperature annealing the mechanical properties of films were governed by the utmost surfaces of the films.

  4. The hyperbolic chemical bond: Fourier analysis of ground and first excited state potential energy curves of HX (X = H-Ne).

    Science.gov (United States)

    Harrison, John A

    2008-09-04

    RHF/aug-cc-pVnZ, UHF/aug-cc-pVnZ, and QCISD/aug-cc-pVnZ, n = 2-5, potential energy curves of H2 X (1) summation g (+) are analyzed by Fourier transform methods after transformation to a new coordinate system via an inverse hyperbolic cosine coordinate mapping. The Fourier frequency domain spectra are interpreted in terms of underlying mathematical behavior giving rise to distinctive features. There is a clear difference between the underlying mathematical nature of the potential energy curves calculated at the HF and full-CI levels. The method is particularly suited to the analysis of potential energy curves obtained at the highest levels of theory because the Fourier spectra are observed to be of a compact nature, with the envelope of the Fourier frequency coefficients decaying in magnitude in an exponential manner. The finite number of Fourier coefficients required to describe the CI curves allows for an optimum sampling strategy to be developed, corresponding to that required for exponential and geometric convergence. The underlying random numerical noise due to the finite convergence criterion is also a clearly identifiable feature in the Fourier spectrum. The methodology is applied to the analysis of MRCI potential energy curves for the ground and first excited states of HX (X = H-Ne). All potential energy curves exhibit structure in the Fourier spectrum consistent with the existence of resonances. The compact nature of the Fourier spectra following the inverse hyperbolic cosine coordinate mapping is highly suggestive that there is some advantage in viewing the chemical bond as having an underlying hyperbolic nature.

  5. Tracing the Fingerprint of Chemical Bonds within the Electron Densities of Hydrocarbons: A Comparative Analysis of the Optimized and the Promolecule Densities.

    Science.gov (United States)

    Keyvani, Zahra Alimohammadi; Shahbazian, Shant; Zahedi, Mansour

    2016-10-18

    The equivalence of the molecular graphs emerging from the comparative analysis of the optimized and the promolecule electron densities in two hundred and twenty five unsubstituted hydrocarbons was recently demonstrated [Keyvani et al. Chem. Eur. J. 2016, 22, 5003]. Thus, the molecular graph of an optimized molecular electron density is not shaped by the formation of the C-H and C-C bonds. In the present study, to trace the fingerprint of the C-H and C-C bonds in the electron densities of the same set of hydrocarbons, the amount of electron density and its Laplacian at the (3, -1) critical points associated with these bonds are derived from both optimized and promolecule densities, and compared in a newly proposed comparative analysis. The analysis not only conforms to the qualitative picture of the electron density build up between two atoms upon formation of a bond in between, but also quantifies the resulting accumulation of the electron density at the (3, -1) critical points. The comparative analysis also reveals a unified mode of density accumulation in the case of 2318 studied C-H bonds, but various modes of density accumulation are observed in the case of 1509 studied C-C bonds and they are classified into four groups. The four emerging groups do not always conform to the traditional classification based on the bond orders. Furthermore, four C-C bonds described as exotic bonds in previous studies, for example the inverted C-C bond in 1,1,1-propellane, are naturally distinguished from the analysis. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Hydrogen production by ethanol partial oxidation over nano-iron oxide catalysts produced by chemical vapour synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, Wael Ahmed Abou Taleb Sayed

    2011-01-13

    This work presents the experimental results of the synthesis of unsupported and supported SiC iron oxide nanoparticles and their catalytic activity towards ethanol partial oxidation. For comparison, further unsupported iron oxide phases were investigated towards the ethanol partial oxidation. These {gamma}-Fe{sub 2}O{sub 3} and {alpha}/{gamma}-Fe{sub 2}O{sub 3} phase catalysts were prepared by the CVS method using Fe(CO){sub 5} as precursor, supplied by another author. The {alpha}-Fe{sub 2}O{sub 3} and SiC nanoparticles were prepared by the CVS method using a home made hot wall reactor technique at atmospheric pressure. Ferrocene and tetramethylsilane were used as precursor for the production process. Process parameters of precursor evaporation temperature, precursor concentration, gas mixture velocity and gas mixture dilution were investigated and optimised to produce particle sizes in a range of 10 nm. For Fe{sub 2}O{sub 3}/SiC catalyst series production, a new hot wall reactor setup was used. The particles were produced by simultaneous thermal decomposition of ferrocene and tetramethylsilane in one reactor from both sides. The production parameters of inlet tube distance inside the reactor, precursor evaporation temperature and carrier gas flow were investigated to produce a series of samples with different iron oxide content. The prepared catalysts composition, physical and chemical properties were characterized by XRD, EDX, SEM, BET surface area, FTIR, XPS and dynamic light scattering (DLS) techniques. The catalytic activity for the ethanol gas-phase oxidation was investigated in a temperature range from 260 C to 290 C. The product distributions obtained over all catalysts were analysed with mass spectrometry analysis tool. The activity of bulk Fe{sub 2}O{sub 3} and SiC nanoparticles was compared with prepared nano-iron oxide phase catalysts. The reaction parameters, such as reaction temperature and O{sub 2}/ethanol ratio were investigated. The catalysts

  7. Hydrophobic fluorine mediated switching of the hydrogen bonding site as well as orientation of water molecules in the aqueous mixture of monofluoroethanol: IR, molecular dynamics and quantum chemical studies.

    Science.gov (United States)

    Mondal, Saptarsi; Biswas, Biswajit; Nandy, Tonima; Singh, Prashant Chandra

    2017-09-20

    The local structures between water-water, alcohol-water and alcohol-alcohol have been investigated for aqueous mixtures of ethanol (ETH) and monofluoroethanol (MFE) by the deconvolution of IR bands in the OH stretching region, molecular dynamics simulation and quantum chemical calculations. It has been found that the addition of a small amount of ETH into the aqueous medium increases the strength of the hydrogen bonds between water molecules. In an aqueous mixture of MFE, the substitution of a single fluorine induces a change in the orientation as well as the hydrogen bonding site of water molecules from the oxygen to the fluorine terminal of MFE. The switching of the hydrogen bonding site of water in the aqueous mixture of MFE results in comparatively strong hydrogen bonds between MFE and water molecules as well as less clustering of water molecules, unlike the case of the aqueous mixture of ETH. These findings about the modification of a hydrogen bond network by the hydrophobic fluorine group probably make fluorinated molecules useful for pharmaceutical as well as biological applications.

  8. Interphase thermodynamic bond in heterogeneous alloys: effects on alloy properties

    International Nuclear Information System (INIS)

    Savchenko, A.M.; Konovalov, Yu.V.; Yuferov, O.I.

    2005-01-01

    Inconsistency between a conventional thermodynamic description of alloys as a mechanical mixture of phases and a real alloys state as a common thermodynamic system in which there is a complicated physical-chemical phases interaction has been considered. It is supposed that in heterogeneous alloys (eutectic ones, for instance), so called interphase thermodynamic bond can become apparent due to a partial electron levels splitting under phase interaction. Thermodynamic description of phase equilibrium in alloys is proposed taking into account a thermodynamic bond for the system with phase diagram of eutectic type, and methods of the value of this bond estimation are presented. Experimental evidence (Al-Cu-Si, Al-Si-Mg-Cu, U-Mo + Al) of the effect of interphase thermodynamic bond on temperature and enthalpy of melting of alloys are produced as well as possibility of its effects on alloys electrical conduction, strength, heat and corrosion resistance is substantiated theoretically [ru

  9. Study on the covalence of Cu and chemical bonding in an inorganic fullerene-like molecule, [CuCl]20[Cp*FeP5]12[Cu-(CH3CN)2+Cl-]5, by a density functional approach

    Institute of Scientific and Technical Information of China (English)

    WANG; Bingwu; XU; Guangxian; CHEN; Zhida

    2004-01-01

    The electronic structure and chemical bonding in a recently synthesized inorganic fullerene-like molecule, {[CuCl]20[Cp*FeP5]12 [Cu(CH3CN)+2Cl-]5}, has been studied by a density functional approach. Geometrical optimization of the three basic structural units of the molecule is performed with Amsterdam Density Functional Program. The results are in agreement with the experiment. Localized MO's obtained by Boys-Foster method give a clear picture of the chemical bonding in this molecule. The reason why CuCl can react with Cp*FeP5 in solvent CH3CN to form the fullerene-like molecule is explained in terms of the soft-hard Lewis acid base theory and a new concept of covalence.

  10. Bio-based production of fuels and industrial chemicals by repurposing antibiotic-producing type I modular polyketide synthases: opportunities and challenges

    DEFF Research Database (Denmark)

    Yuzawa, Satoshi; Keasling, Jay D.; Katz, Leonard

    2017-01-01

    Complex polyketides comprise a large number of natural products that have broad application in medicine and agriculture. They are produced in bacteria and fungi from large enzyme complexes named type I modular polyketide synthases (PKSs) that are composed of multifunctional polypeptides containin...... have applications as fuels or industrial chemicals....

  11. TEM Microstructure and Chemical Composition of Transition Zone Between Steel Tube and An Inconel 625 Weld Overlay Coating Produced by CMT Method

    Directory of Open Access Journals (Sweden)

    Rozmus-Górnikowska M.

    2017-06-01

    Full Text Available The aim of this work was to investigate the microstructure and chemical composition of the transition zone between 16Mo3 steel and Inconel 625 weld overlay coating produced by the Cold Metal Transfer (CMT method. Investigations were primarily carried out through transmission electron microscopy (TEM on thin foils prepared by FIB (Focus Ion Beam.

  12. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

  13. Bio-based production of fuels and industrial chemicals by repurposing antibiotic-producing type I modular polyketide synthases: opportunities and challenges.

    Science.gov (United States)

    Yuzawa, Satoshi; Keasling, Jay D; Katz, Leonard

    2017-04-01

    Complex polyketides comprise a large number of natural products that have broad application in medicine and agriculture. They are produced in bacteria and fungi from large enzyme complexes named type I modular polyketide synthases (PKSs) that are composed of multifunctional polypeptides containing discrete enzymatic domains organized into modules. The modular nature of PKSs has enabled a multitude of efforts to engineer the PKS genes to produce novel polyketides of predicted structure. We have repurposed PKSs to produce a number of short-chain mono- and di-carboxylic acids and ketones that could have applications as fuels or industrial chemicals.

  14. Bio-based production of fuels and industrial chemicals by repurposing antibiotic-producing type I modular polyketide synthases: opportunities and challenges

    Energy Technology Data Exchange (ETDEWEB)

    Yuzawa, Satoshi [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Biological Systems and Engineering Division; Keasling, Jay D. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Biological Systems and Engineering Division; Univ. of California, Berkeley, CA (United States). QB3 Inst.; Joint BioEnergy Inst. (JBEI), Emeryville, CA (United States); Univ. of California, Berkeley, CA (United States). Dept. of Bioengineering; Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering; Technical Univ. of Denmark, Horsholm (Denmark). Novo Nordisk Foundation Center for Biosustainability; Katz, Leonard [Univ. of California, Berkeley, CA (United States). QB3 Inst.

    2016-11-16

    Complex polyketides comprise a large number of natural products that have broad application in medicine and agriculture. They are produced in bacteria and fungi from large enzyme complexes named type I modular polyketide synthases (PKSs) that are composed of multifunctional polypeptides containing discrete enzymatic domains organized into modules. The modular nature of PKSs has enabled a multitude of efforts to engineer the PKS genes to produce novel polyketides of predicted structure. Finally, we have repurposed PKSs to produce a number of short-chain mono- and di-carboxylic acids and ketones that could have applications as fuels or industrial chemicals.

  15. Intramolecular CH···O hydrogen bonds in the AI and BI DNA-like conformers of canonical nucleosides and their Watson-Crick pairs. Quantum chemical and AIM analysis.

    Science.gov (United States)

    Yurenko, Yevgen P; Zhurakivsky, Roman O; Samijlenko, Svitlana P; Hovorun, Dmytro M

    2011-08-01

    The aim of this work is to cast some light on the H-bonds in double-stranded DNA in its AI and BI forms. For this purpose, we have performed the MP2 and DFT quantum chemical calculations of the canonical nucleoside conformers, relative to the AI and BI DNA forms, and their Watson-Crick pairs, which were regarded as the simplest models of the double-stranded DNA. Based on the atoms-in-molecules analysis (AIM), five types of the CH···O hydrogen bonds, involving bases and sugar, were detected numerically from 1 to 3 per a conformer: C2'H···O5', C1'H···O2, C6H···O5', C8H···O5', and C6H···O4'. The energy values of H-bonds occupy the range of 2.3-5.6 kcal/mol, surely exceeding the kT value (0.62 kcal/mol). The nucleoside CH···O hydrogen bonds appeared to "survive" turns of bases against the sugar, sometimes in rather large ranges of the angle values, pertinent to certain conformations, which points out to the source of the DNA lability, necessary for the conformational adaptation in processes of its functioning. The calculation of the interactions in the dA·T nucleoside pair gives evidence, that additionally to the N6H···O4 and N1···N3H canonical H-bonds, between the bases adenine and thymine the third one (C2H···O2) is formed, which, though being rather weak (about 1 kcal/mol), satisfies the AIM criteria of H-bonding and may be classified as a true H-bond. The total energy of all the CH···O nontraditional intramolecular H-bonds in DNA nucleoside pairs appeared to be commensurable with the energy of H-bonds between the bases in Watson-Crick pairs, which implies their possible important role in the DNA shaping.

  16. Chemical behaviour of a few atoms of rutherfordium (Rf, Z= 104) and of dubnium (Db, Z= 105) produced at Orsay

    International Nuclear Information System (INIS)

    Trubert, D.; Hussonnois, M.; Le Naour, C.; Brillard, L.; Monroy Guzman, F.; Le Du, J.F.; Servajean, V.

    1998-01-01

    The isotopes 261 Rf and 262 Db were produced by irradiation of a 248 Cm target with respectively 18 O and 19 F ions, at the MP Tandem accelerator of Orsay (France). These isotopes were isolated in HF medium, using he RACHEL setup. Moreover, the radioisotope 262 DB was produced by a nuclear reaction. (authors)

  17. Chemical investigations of volatile kairomones produced by Hyphantria cunea (Drury), a host of the parasitoid Chouioia cunea Yang.

    Science.gov (United States)

    Zhu, G; Pan, L; Zhao, Y; Zhang, X; Wang, F; Yu, Y; Fan, W; Liu, Q; Zhang, S; Li, M

    2017-04-01

    In tritrophic 'plants-herbivores-natural enemies' systems, there are relatively few reports concerning the role(s) of kairomones in pupal parasitism. Chouioia cunea Yang (Hymenoptera: Eulophidae), an endoparasitic chalcid wasp, parasitizes pupae of the fall webworm (Hyphantria cunea Drury). The role of host-related kairomones was investigated using electroantennogram (EAG) and behavioral techniques. Chemicals from some host stages (pupae) and host by-products (frass), induced arrestment behavior of female parasitoids, while chemicals from prepupae, were inactive. Gas chromatography-mass spectrometry analysis of volatiles collected from pupae, frass and prepupae using solid-phase microextration revealed seven compounds with carbon chain lengths ranging from C4 to C20. All of the chemicals elicited significant EAG responses in C. cunea. Y-tube olfactometer bioassays demonstrated a significant positive response of mated female C. cunea to 1-dodecene. These data provide a better understanding of the host location mechanisms of pupal parasitoid.

  18. Public control of environmental health hazards (clinical and experimental studies of distal axonopathy--a frequent form of brain and nerve damage produced by environmental chemical hazards)

    Energy Technology Data Exchange (ETDEWEB)

    Schaumburg, H.H.; Spencer, P.S.

    1979-01-01

    Clinical and pathological studies of the peripheral and central nervous system degeneration (distal dying-back axonopathy) in humans and experimental animals produced by acrylamide monomer and certain hydrocarbon compounds are summarized. The human distal axonopathies include: many of the naturally occurring, genetically determined system disorders/ certain nutritional disorders/ uremic neuropathy/ the neuropathies associated with some malignancies/ and the toxic neuropathies induced by industrial chemicals. The irreversible, subclinical, and clinical effects of distal axonopathies on the human central nervous system are examined. A morphological rationale for previously enigmatic clinical phenomena in the human toxic neuropathies is presented. Neuropathology is potentially useful in the screening of chemicals for neurotoxicity. (7 photos, 24 references)

  19. Understanding of chemical bonding towards the enhancement of catalytic of Co(III)-doped ZrO2 catalyst material using x-ray photoelectron spectroscopy

    International Nuclear Information System (INIS)

    Nor Aziah Buang; Wan Azelee Wan Abu Bakar; Harrison, P.G.

    2000-01-01

    The x-ray photoelectron spectroscopy (XPS) analysis has demonstrated the formation metal ions in different oxidation states or similar oxidation state with different bonding character in the ZrO 2 based catalyst material. Interaction of cobalt oxide with ZrO 2 matrixes shows the formation of surface species of Zr-O-Co with Co in the +2 oxidation state and Co 3 O 4 -CoO in a mixture of +2 and +3 oxidation states. The formation of Zr-O-Co species in sample calcined at 400 degree C results in the more ionic character of Co-O bond and more covalent character of Zr-0 bond compared to their ordinary oxides. These behaviour cause the shifting of Co(2p) XPS peaks position towards higher binding energy and the Zr(3d) XPS peaks position towards lower binding energy. Meanwhile, the formation Of Co 3 0 4 -CoO in sample calcined at temperature of 600 degree C exhibits Co(2p) XPS peaks in the region correspond to the Co in the +2 and +3 oxidation states, which is more covalent in bonding character. The catalytic activity measurement of the catalyst material calcined at 600 o C showed that the existence of Co-O species with more covalent in bonding character gave the best catalytic performance towards 100 % conversion of carbon monoxide and propane. (Author)

  20. Feasibility study of an alkaline-based chemical treatment for the purification of polyhydroxybutyrate produced by a mixed enriched culture

    NARCIS (Netherlands)

    Jiang, Y.; Mikova, G.; Kleerebezem, R.; van der Wielen, L.A.M.; Cuellar, M.C.

    2015-01-01

    This study focused on investigating the feasibility of purifying polyhydroxybutyrate (PHB) from mixed culture biomass by alkaline-based chemical treatment. The PHB-containing biomass was enriched on acetate under non-sterile conditions. Alkaline treatment (0.2 M NaOH) together with surfactant SDS

  1. Feasibility study of an alkaline-based chemical treatment for the purification of polyhydroxybutyrate produced by a mixed enriched culture

    NARCIS (Netherlands)

    Jiang, Y.; Mikova, G.; Kleerebezem, R.; Van der Wielen, L.A.M.; Cuellar Soares, M.C.

    2015-01-01

    This study focused on investigating the feasibility of purifying polyhydroxybutyrate (PHB) from mixed culture biomass by alkaline-based chemical treatment. The PHB-containing biomass was enriched on acetate under non-sterile conditions. Alkaline treatment (0.2 M NaOH) together with surfactant SDS

  2. A cross-sectional study of lung function and respiratory symptoms among chemical workers producing diacetyl for food flavourings.

    NARCIS (Netherlands)

    van Rooy, F.G.; Smit, L.A.; Houba, R.; Zaat, V.A.; Rooijackers, J.M.; Heederik, D.J.J.

    2009-01-01

    OBJECTIVES: Four diacetyl workers were found to have bronchiolitis obliterans syndrome. Exposures, respiratory symptoms, lung function and exposure-response relationships were investigated. METHODS: 175 workers from a plant producing diacetyl between 1960 and 2003 were investigated. Exposure data

  3. Continued investigations into techniques producing selective chemical reactions on surfaces and target spheres and related studies. Final report

    International Nuclear Information System (INIS)

    Denton, M.B.

    1982-01-01

    This report describes efforts leading to the development and characterization of a compact ion source and optical transfer system producing relatively high current density ion beams. The ion source and beam transfer system represent a major advance in the state of the art in that high current densities at low kinetic energies have been achieved for high molecular weight polyatomic ions. Indeed, the ion beams produced display ion abundance patterns typical of simple low energy electron impact ionization processes

  4. Interstellar hydrogen bonding

    Science.gov (United States)

    Etim, Emmanuel E.; Gorai, Prasanta; Das, Ankan; Chakrabarti, Sandip K.; Arunan, Elangannan

    2018-06-01

    This paper reports the first extensive study of the existence and effects of interstellar hydrogen bonding. The reactions that occur on the surface of the interstellar dust grains are the dominant processes by which interstellar molecules are formed. Water molecules constitute about 70% of the interstellar ice. These water molecules serve as the platform for hydrogen bonding. High level quantum chemical simulations for the hydrogen bond interaction between 20 interstellar molecules (known and possible) and water are carried out using different ab-intio methods. It is evident that if the formation of these species is mainly governed by the ice phase reactions, there is a direct correlation between the binding energies of these complexes and the gas phase abundances of these interstellar molecules. Interstellar hydrogen bonding may cause lower gas abundance of the complex organic molecules (COMs) at the low temperature. From these results, ketenes whose less stable isomers that are more strongly bonded to the surface of the interstellar dust grains have been observed are proposed as suitable candidates for astronomical observations.

  5. Effect of ethanol-wet-bonding technique on resin–enamel bonds

    Directory of Open Access Journals (Sweden)

    Muhammet Kerim Ayar

    2014-03-01

    Conclusion: The ethanol-wet-bonding technique may increase the bond strength of commercial adhesives to enamel. The chemical composition of the adhesives can affect the bond strength of adhesives when bonding to acid-etched enamel, using the ethanol-wet-bonding technique. Some adhesive systems used in the present study may simultaneously be applied to enamel and dentin using ethanol-wet-bonding. Furthermore, deploying ethanol-wet-bonding for the tested commercial adhesives to enamel can increase the adhesion abilities of these adhesives to enamel.

  6. Modeling transient luminous events produced by cloud to ground lightning and narrow bipolar pulses: detailed spectra and chemical impact

    Science.gov (United States)

    Perez-Invernon, F. J.; Luque, A.; Gordillo-Vazquez, F. J.

    2017-12-01

    The electromagnetic field generated by lightning discharges can produce Transient Luminous Events (TLEs) in the lower ionosphere, as previously investigated by many authors. Some recent studies suggest that narrow bipolar pulses (NBP), an impulsive and not well-established type of atmospheric electrical discharge, could also produce TLEs. The characterization and observation of such TLEs could be a source of information about the physics underlying NBP. In this work, we develop two different electrodynamical models to study the impact of lightning-driven electromagnetic fields in the lower ionosphere. The first model calculates the quasi-electrostatic field produced by a single cloud to ground lightning in the terrestrial atmosphere and its influence in the electron transport. This scheme allows us to study halos, a relatively frequent type of TLE. The second model solves the Maxwell equations for the electromagnetic field produced by a lightning discharge coupled with the Langevin's equation for the induced currents in the ionosphere. This model is useful to investigate elves, a fast TLE produced by lightning or by NBP. In addition, both models are coupled with a detailed chemistry of the electronically and vibrationally excited states of molecular nitrogen, allowing us to calculate synthetic spectra of both halos and elves. The models also include a detailed set of kinetic reactions to calculate the temporal evolution of other species. Our results suggest an important enhancement of some molecular species produced by halos, as NOx , N2 O and other metastable species. The quantification of their production could be useful to understand the role of thunderstorms in the climate of our planet. In the case of TLEs produced by NBP, our model confirms the appearance of double elves and allows us to compute their spectral characteristics.

  7. Quantum chemical calculations of using density functional theory ...

    Indian Academy of Sciences (India)

    K RACKESH JAWAHER

    2018-02-15

    Feb 15, 2018 ... Quantum chemical calculations have been employed to study the molecular effects produced by. Cr2O3/SnO2 optimised structure. ... are exploited in solar cells [2], high-capacity lithium– storage [3], solid-state chemical ..... bond distance of metal–oxygen is positively (0.5 Е) deviated to oxygen–oxygen ...

  8. Theoretical study of the mechanism of formation of a chemical bond between two ions: A+ and B+. Application to CO++. Interpretation of N2O++ photo-dissociation mechanisms

    International Nuclear Information System (INIS)

    Levasseur, Nathalie

    1989-01-01

    This research thesis reports the theoretical study of the mechanism of formation of a chemical bond between two positively charged species, within the frame of the valence-bond theory and in the CO model case. The analysis in terms of orthogonal and non orthogonal orbitals leads to two very different interpretations, and allows potential curves of doubly charged diatomic ions to be simply explained, the generally evoked model to be put into question again, and a predictive model to be developed. The theoretical determination of N 2 O potential energy surfaces and of the first states of N 2 O ++ ( 3 Σ - , 1 Δ, 1 Σ + et 3 Π) allowed experimental results of N 2 O ++ photo-dissociation to be at least qualitatively understood and interpreted. Moreover, the study of electronic configurations involved in dissociation, showed that the model elaborated for a diatomic molecule is also valid for a triatomic system [fr

  9. Synthesis and evaluation of MgF2 coatings by chemical conversion on magnesium alloys for producing biodegradable orthopedic implants of temporary use

    International Nuclear Information System (INIS)

    Casanova, P Y; Jaimes, K J; Parada, N J; Viejo, F; Hernández-Barrios, C A; Aparicio, M; Coy, A E

    2013-01-01

    The aim of the present work was the synthesis of biodegradable MgF 2 coatings by chemical conversion on the commercial Elektron 21 and AZ91D magnesium alloys, in aqueous HF solutions for different concentrations and temperatures. The chemical composition and morphology of the coatings were analyzed by scanning electron microscopy (SEM-EDX) and X-ray diffraction (XRD). On the other hand, their corrosion behavior was evaluated by gravimetric and electrochemical measurements in Hank's solution at 37°C for different immersion times. The experimental results revealed that chemical conversion in HF produced MgF 2 coatings which corrosion resistance was enhanced by increasing the HF concentration. Further, the microstructure and composition of the base alloy played a key role on the growth and degradation mechanisms of the MgF 2 coatings

  10. Quantitative analyses of the main chemical constituents in the roots of Echinacea purpurea and E. angustifolia produced in Costa Rica

    International Nuclear Information System (INIS)

    Loaiza, Jorge; Valverde, Roberto; Rodriguez, Gerardo; Molina, Jorge

    2004-01-01

    Free phenylpropanoids (chlorogenic and cichoric acids), and glycosidic (echinecoside), as well as the alkamides, present in root extracts of the medicinal plants Echinacea purpurea and E. angustifolia produced in 3 different locations of Costa Rica (Los Santos at 1650 masl, Santa Barbara de Heredia at 1250 masl and Ojo de Agua at 850 masl) were quantified. Results showed a decrease on secondary metabolites associated to an altitude reduction of the growing zone. Concentration of free phenylpropanoids and the echinecoside (synthesized exclusively for E. angustifolia) produced in Costa Rica was 100 and 34% higher than the concentration reported for a standard sample from U.S.A. Alkamides concentration ranged from 0.89-2.31%, as compared to 0.004-0.36% reported from U.S.A. The alkamides produced in Costa Rica were similar in the 3 growing zones. In addition, 2 of them showed different isomerism than the ones reported in samples from U.S.A. These results indicate that in tropical conditions not only is it possible to produce Echinacea, but also that the amount of metabolites is higher than those produced in the Echinacea's origin areas. The presence of compounds with different isomerism could provide an alternative use for those metabolites. (author) [es

  11. Chemical composition and antioxidant activity of geopropolis produced by Melipona fasciculata (Meliponinae) in flooded fields and cerrado areas of Maranhão State, northeastern Brazil

    OpenAIRE

    BATISTA,Marisa Cristina Aranha; ABREU,Bruno Vinicius de Barros; DUTRA,Richard Pereira; CUNHA,Mayara Soares; AMARAL,Flavia Maria Mendonça do; TORRES,Luce Maria Brandão; RIBEIRO,Maria Nilce de Sousa

    2016-01-01

    ABSTRACT Geopropolis, a mixture of plant resin, wax, soil and salivary secretion, is produced by the stingless bee Melipona fasciculata. This aim of this study was to investigate the chemical composition and antioxidant activity of geopropolis collected from beehives in two phytogeographical regions, flooded fields and cerrado, in the municipalities of Palmeirândia and Fernando Falcão, Maranhão State, northeastern Brazil. The geopropolis compounds were identified by gas chromatography-mass sp...

  12. Microbiological and physical-chemical characteristics of honeys from the bee Melipona fasciculata produced in two regions of Brazil

    Directory of Open Access Journals (Sweden)

    Rachel Torquato Fernandes

    2018-05-01

    Full Text Available ABSTRACT: The honey from Tiúba bees (Melipona fasciculata is commercially important in the Brazilian state of Maranhão. However, the absence of any specific legislation for this kind of honey is an obstacle to its increased production and commercialization. Determining the microbiological and physical-chemical characteristics of different Tiúba honey can inform the elaboration of specific legislation. Thus, honey samples from two Water Catchment Areas in Maranhão (Munim and Pericumã, sample size 20 for each were collected and submitted for microbiological analysis (total coliforms, thermotolerant coliforms, molds and yeasts, Clostridium sulfite reducers and Salmonella sp. and physical-chemical analysis (moisture content, reducing and non-reducing sugars, insoluble and soluble solids, ash content, acidity and pH. Most of honeys sampled were suitable for human consumption, except for one sample from Pericumã. Honeys from the two water catchment areas presented differences in some physicochemical characteristics, which can be attributed to the botanic, soil and climatic diversity of the two areas. Still, these Tiúba honey samples did not fall within the Brazilian legislation for Apis mellifera honey for some of the physical-chemical characteristics, and so is not properly regulated, thus reinforcing the need for specific legislation for this type of honey.

  13. Apparatus and method for enhanced chemical processing in high pressure and atmospheric plasmas produced by high frequency electromagnetic waves

    Science.gov (United States)

    Efthimion, Philip C.; Helfritch, Dennis J.

    1989-11-28

    An apparatus and method for creating high temperature plasmas for enhanced chemical processing of gaseous fluids, toxic chemicals, and the like, at a wide range of pressures, especially at atmospheric and high pressures includes an electro-magnetic resonator cavity, preferably a reentrant cavity, and a wave guiding structure which connects an electro-magnetic source to the cavity. The cavity includes an intake port and an exhaust port, each having apertures in the conductive walls of the cavity sufficient for the intake of the gaseous fluids and for the discharge of the processed gaseous fluids. The apertures are sufficiently small to prevent the leakage of the electro-magnetic radiation from the cavity. Gaseous fluid flowing from the direction of the electro-magnetic source through the guiding wave structure and into the cavity acts on the plasma to push it away from the guiding wave structure and the electro-magnetic source. The gaseous fluid flow confines the high temperature plasma inside the cavity and allows complete chemical processing of the gaseous fluids at a wide range of pressures.

  14. On the calculation and interpretation of covalency in the intensity parameters of 4f–4f transitions in Eu{sup 3+} complexes based on the chemical bond overlap polarizability

    Energy Technology Data Exchange (ETDEWEB)

    Moura, Renaldo T., E-mail: renaldotmjr@gmail.com; Carneiro Neto, Albano N.; Longo, Ricardo L.; Malta, Oscar L.

    2016-02-15

    The concepts of chemical bond overlap polarizability (α{sub OP}) and of specific ionic valence (υ) were used to characterize the Eu{sup 3+}–ligating atom bonds in complexes. The underlying chemical bond properties, namely, bond distance, overlap integral, force constant, and the energy excitation, were successfully calculated for the Eu{sup 3+}–ligating atom diatomic-like species under the influence of the molecular environment. The quantities α{sub OP} and υ were used to reshape and reinterpret the expressions of the forced electric dipole (FED) and the dynamic coupling (DC) mechanisms responsible for the intensity parameters of 4f–4f transitions. These parameters were calculated with this new approach for a series of Eu{sup 3+} complexes: [EuL{sub 3}L′] with L=AIND, BIND, TTA, BTFA, FOD, ABSe, ABSeCl, DPM and L′=(H{sub 2}O){sub 2}, NO{sub 3}, DPbpy, DBSO, TPPO, Phen, for which the experimental intensity parameters and some E{sub 00} (={sup 5}D{sub 0}→{sup 7}F{sub 0}) energies are available. Comparisons between the theoretical and experimental results suggest that this new methodology is reliable and an important step toward an approach to calculate the 4f–4f intensities free of adjustable parameters, which has been accomplished for complexes without aquo ligand. - Highlights: • New methodology to calculate intensity parameters of f–f transitions. • Inclusion of overlap polarizability (covalency) on dynamic coupling mechanism. • Analytical calculation of the charge factors in the ligand field Hamiltonian. • Step towards a parameter-free computational method for f–f intensities. • Interpretation and quantification of the intensity parameters in terms of covalency.

  15. Bonds Boom.

    Science.gov (United States)

    Reynolds, Cathryn

    1989-01-01

    The combined effect of the "Serrano" decision and Proposition 13 left California school districts with aging, overcrowded facilities. Chico schools won a $18.5 million general obligation bond election for facilities construction. With $11 billion needed for new school construction, California will need to tap local sources. A sidebar…

  16. How overdrying wood reduces its bonding to phenol-formaldehyde adhesives : a critical review of the literature. Part II, Chemical reactions

    Science.gov (United States)

    Alfred W. Christiansen

    1991-01-01

    Literature dealing with the effect of excessive drying (overdrying) on wood surface inactivation to bonding is reviewed in two parts and critically evaluated, primarily for phenolic adhesives. Part 1 of the review, published earlier, covers physical mechanisms that could contribute to surface inactivation. The principal physical mechanism is the migration to the...

  17. Localization of double bonds in triacylglycerols using high-performance liquid chromatography/atmospheric pressure chemical ionization ion-trap mass spectrometry

    Czech Academy of Sciences Publication Activity Database

    Háková, Eva; Vrkoslav, Vladimír; Míková, Radka; Schwarzová-Pecková, K.; Bosáková, Z.; Cvačka, Josef

    2015-01-01

    Roč. 407, č. 17 (2015), s. 5175-5188 ISSN 1618-2642 R&D Projects: GA ČR GAP206/12/0750 Institutional support: RVO:61388963 Keywords : double bond * gas-phase chemistry * lipidomics * olive oil * vernix caseosa Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 3.125, year: 2015

  18. The semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms describes reliably various types of non-covalent complexes

    Czech Academy of Sciences Publication Activity Database

    Řezáč, Jan; Fanfrlík, Jindřich; Salahub, D.; Hobza, Pavel

    2009-01-01

    Roč. 5, č. 7 (2009), s. 1749-1760 ISSN 1549-9618 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : hydrogen bonding * dispersion Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.804, year: 2009

  19. Genome sequence of the thermophilic strain Bacillus coagulans XZL4, an efficient pentose-utilizing producer of chemicals.

    Science.gov (United States)

    Su, Fei; Xu, Ke; Zhao, Bo; Tai, Cui; Tao, Fei; Tang, Hongzhi; Xu, Ping

    2011-11-01

    Bacillus coagulans XZL4 is an efficient pentose-utilizing producer of important platform compounds, such as l-lactic acid, 2,3-butanediol, and acetoin. Here we present a 2.8-Mb assembly of its genome. Simple and efficient carbohydrate metabolism systems, especially the transketolase/transaldolase pathway, make it possible to convert pentose sugars to products at high levels.

  20. Bone bonding bioactivity of Ti metal and Ti-Zr-Nb-Ta alloys with Ca ions incorporated on their surfaces by simple chemical and heat treatments.

    Science.gov (United States)

    Fukuda, A; Takemoto, M; Saito, T; Fujibayashi, S; Neo, M; Yamaguchi, S; Kizuki, T; Matsushita, T; Niinomi, M; Kokubo, T; Nakamura, T

    2011-03-01

    Ti15Zr4Nb4Ta and Ti29Nb13Ta4.6Zr, which do not contain the potentially cytotoxic elements V and Al, represent a new generation of alloys with improved corrosion resistance, mechanical properties, and cytocompatibility. Recently it has become possible for the apatite forming ability of these alloys to be ascertained by treatment with alkali, CaCl2, heat, and water (ACaHW). In order to confirm the actual in vivo bioactivity of commercially pure titanium (cp-Ti) and these alloys after subjecting them to ACaHW treatment at different temperatures, the bone bonding strength of implants made from these materials was evaluated. The failure load between implant and bone was measured for treated and untreated plates at 4, 8, 16, and 26 weeks after implantation in rabbit tibia. The untreated implants showed almost no bonding, whereas all treated implants showed successful bonding by 4 weeks, and the failure load subsequently increased with time. This suggests that a simple and economical ACaHW treatment could successfully be used to impart bone bonding bioactivity to Ti metal and Ti-Zr-Nb-Ta alloys in vivo. In particular, implants heat treated at 700 °C exhibited significantly greater bone bonding strength, as well as augmented in vitro apatite formation, in comparison with those treated at 600 °C. Thus, with this improved bioactive treatment process these advantageous Ti-Zr-Nb-Ta alloys can serve as useful candidates for orthopedic devices. Copyright © 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  1. CoCr F75 scaffolds produced by additive manufacturing: Influence of chemical etching on powder removal and mechanical performance.

    Science.gov (United States)

    Hooreweder, Brecht Van; Lietaert, Karel; Neirinck, Bram; Lippiatt, Nicholas; Wevers, Martine

    2017-06-01

    Additive manufacturing techniques such as Selective Laser Melting (SLM) allow carefully controlled production of complex porous structures such as scaffolds. These advanced structures can offer many interesting advantages over conventionally produced products in terms of biological response and patient specific design. The surface finish of AM parts is often poor because of the layer wise nature of the process and adhering particles. Loosening of these particles after implantation should be avoided, as this could put the patient's health at risk. In this study the use of hydrochloric acid and hydrogen peroxide mixtures for surface treatment of cobalt-chromium F75 scaffolds produced by SLM is investigated. A 27% HCl and 8% H 2 O 2 etchant proved effective in removing adhering particles while retaining the quasi-static and fatigue performance of the scaffolds. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. Comparison of Chemical and Enzymatic Interesterification of Fully Hydrogenated Soybean Oil and Walnut Oil to Produce a Fat Base with Adequate Nutritional and Physical Characteristics

    Directory of Open Access Journals (Sweden)

    Mariel Farfán

    2015-01-01

    Full Text Available The optimal physical, chemical and nutritional properties of natural lipids depend on the structure and composition of triacylglycerols. However, they are not always mutually compatible. Lipid modification is a good way to give them specific functionalities, increase their oxidative stability, or improve their nutritional value. As such, chemical and enzymatic interesterification may be used to modify them and produce structured lipids. In accordance, the aim of this study is to compare chemical and enzymatic interesterifi cation of binary blends of fully hydrogenated soybean oil and walnut oil, using sodium methoxide or Lipozyme TL IM, respectively, to produce a fat base with adequate nutritional and physical characteristics. Three different mass ratios of fully hydrogenated soybean oil and walnut oil blends (20:80, 40:60 and 60:40 were interesterified and evaluated. Total interesterification was determined by the stabilization of the solid fat content. Chemical reaction of the 20:80 blend was completed in 10 min and of the 40:60 and 60:40 blends in 15 min. Enzymatically interesterified blends were stabilized in 120 min at all of the mass ratios. Complete interesterification significantly reduced the solid fat content of the blends at any composition. Chemical and enzymatically interesterified fully hydrogenated blend of soybean and walnut oil at mass ratio of 40:60 showed the plastic curve of an all-purpose-type shortening rich in polyunsaturated fatty acids, with a high linolenic acid (C18:3n3 content and with zero trans-fatty acids.

  3. Diffusion bonding

    International Nuclear Information System (INIS)

    Anderson, R.C.

    1976-01-01

    A method is described for joining beryllium to beryllium by diffusion bonding. At least one surface portion of at least two beryllium pieces is coated with nickel. A coated surface portion is positioned in a contiguous relationship with another surface portion and subjected to an environment having an atmosphere at a pressure lower than ambient pressure. A force is applied on the beryllium pieces for causing the contiguous surface portions to abut against each other. The contiguous surface portions are heated to a maximum temperature less than the melting temperature of the beryllium, and the applied force is decreased while increasing the temperature after attaining a temperature substantially above room temperature. A portion of the applied force is maintained at a temperature corresponding to about maximum temperature for a duration sufficient to effect the diffusion bond between the contiguous surface portions

  4. Si Nano wires Produced by Very High Frequency Plasma Enhanced Chemical Vapor Deposition (PECVD) via VLS Mechanism

    International Nuclear Information System (INIS)

    Yussof Wahab; Yussof Wahab; Habib Hamidinezhad; Habib Hamidinezhad

    2013-01-01

    Silicon nano wires (SiNWs) with diameter of about a few nanometers and length of 3 μm on silicon wafers were synthesized by very high frequency plasma enhanced chemical vapor deposition. Scanning electron microscopy (SEM) observations showed that the silicon nano wires were grown randomly and energy-dispersive X-ray spectroscopy analysis indicates that the nano wires have the composition of Si, Au and O elements. The SiNWs were characterized by high resolution transmission electron microscopy (HRTEM) and Raman spectroscopy. SEM micrographs displayed SiNWs that are needle-like with a diameter ranged from 30 nm at the top to 100 nm at the bottom of the wire and have length a few of micrometers. In addition, HRTEM showed that SiNWs consist of crystalline silicon core and amorphous silica layer. (author)

  5. Wearable Atmospheric Pressure Plasma Fabrics Produced by Knitting Flexible Wire Electrodes for the Decontamination of Chemical Warfare Agents

    Science.gov (United States)

    Jung, Heesoo; Seo, Jin Ah; Choi, Seungki

    2017-01-01

    One of the key reasons for the limited use of atmospheric pressure plasma (APP) is its inability to treat non-flat, three-dimensional (3D) surface structures, such as electronic devices and the human body, because of the rigid electrode structure required. In this study, a new APP system design—wearable APP (WAPP)—that utilizes a knitting technique to assemble flexible co-axial wire electrodes into a large-area plasma fabric is presented. The WAPP device operates in ambient air with a fully enclosed power electrode and grounded outer electrode. The plasma fabric is flexible and lightweight, and it can be scaled up for larger areas, making it attractive for wearable APP applications. Here, we report the various plasma properties of the WAPP device and successful test results showing the decontamination of toxic chemical warfare agents, namely, mustard (HD), soman (GD), and nerve (VX) agents.

  6. Volatile compounds and some physico-chemical properties of pastırma produced with different nitrate levels

    Directory of Open Access Journals (Sweden)

    Ahmet Akköse

    2017-08-01

    Full Text Available Objective The aim of the study was to evaluate the effects of different nitrate levels (150, 300, 450, and 600 ppm KNO3 on the volatile compounds and some other properties of pastırma. Methods Pastırma samples were produced under the controlled condition and analyses of volatile compounds, and thiobarbituric acid reactive substances (TBARS as an indicator of lipid oxidation, non-protein nitrogenous matter content as an indicator of proteolysis, color and residual nitrite were carried out on the final product. The profile of volatile compounds of pastırma samples was analyzed by gas chromatography/mass spectrometry using a solid phase microextraction. Results Nitrate level had a significant effect on pH value (p<0.05 and a very significant effect on TBARS value (p<0.01. No significant differences were determined in terms of aw value, non-protein nitrogenous substance content, color and residual nitrite between pastırma groups produced by using different nitrate levels. Nitrate level had a significant (p<0.05 or a very significant (p<0.01 effect on some volatile compounds. It was determined that the amounts and counts of volatile compounds were lower in the 450 and especially 600 ppm nitrate levels than 150 and 300 ppm nitrate levels (p<0.05. While the use of 600 ppm nitrate did not cause an increase in residual nitrite levels, the use of 150 ppm nitrate did not negatively affect the color of pastırma. However, the levels of volatile compounds decreased with an increasing level of nitrate. Conclusion The use of 600 ppm nitrate is not a risk in terms of residual nitrite in pastırma produced under controlled condition, however, this level is not suitable due to decrease in the amount of volatile compounds.

  7. The Chemical Qualities of Some Milky Desserts Produced Empirically and Consumed in the Centre of Konya Province

    OpenAIRE

    SEÇİM, Yılmaz; UÇAR, Gürkan

    2014-01-01

    Eight milky desserts prepared for the consumption in Konya, and milky desserts made by empirical production were examined in terms of pH, viscosity, dry matter, ash, sugar, and fat. The average pH, viscosity, dry matter, ash, sugar and fat values of milky desserts offered for sale on the market were determined between 6.66-6.94, 9.36-85.00, 36.55-48.98, 0.35- 0.78, 24.26-27.69, 2.25-4.62, respectively. The values of milky desserts produced experimentally were determined 6.76-6.92, 13.40-106.4...

  8. Ab initio investigations of the electronic structures and chemical bonding in LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Matar, Samir F. [CNRS, ICMCB, UPR 9048, F‐33600 Pessac (France); Université de Bordeaux, ICMCB, UPR 9048, F‐33600 Pessac (France); Al-Alam, Adel; Ouaini, Naïm [Université Saint-Esprit de Kaslik (USEK), Groupe OCM (Optimization et Caractérisation des Matériaux), CSR-USEK, CNRS-L, Jounieh (Lebanon); Pöttgen, Rainer, E-mail: pottgen@uni-muenster.de [Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstraße 30, D-48149 Münster (Germany)

    2013-06-15

    The electronic structures of the metal-rich phosphides LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7} were studied by DFT calculations. Both phosphides consist of three-dimensional [Co{sub 6}P{sub 4}] and [Co{sub 12}P{sub 7}] polyanionic networks which leave hexagonal channels for the lithium atoms. COOP data show strong Co–P and Co–Co bonding within the polyanions. The lithium atoms have trigonal prismatic phosphorus coordination. Total energy calculations indicate stability upon de-lithiation towards the Co{sub 6}P{sub 4} and Co{sub 12}P{sub 7} substructures - Graphical abstract: The cobalt–phosphorus networks in LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7}. - Highlights: • Chemical bonding resolved in the metal-rich phosphides LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7}. • Strong covalent Co–P bonding character in the [Co{sub 6}P{sub 4}] and [Co{sub 12}P{sub 7}] substructures. • Total energy calculations indicate stability of the de-lithiated substructures.

  9. THE PROBLEMS OF ENSURE OF SAFE LABOR CONDITIONS ON WORKPLACES FOR ADHESIVE BONDING

    Directory of Open Access Journals (Sweden)

    Barbara CIECIŃSKA

    2016-04-01

    Full Text Available In the performance a variety of technological operations a human may come into contact with a variety of factors caus-ing deterioration of safety at work. As an example of which is described in article, adhesive bonding operations are re-quiring use of specific chemicals, which are adhesives. They are produced on the basis of a variety of compounds, often hazardous to human health. Furthermore, adhesive bonding requires a series of preparatory operations such as degreas-ing or surface preparation with a specific structure and roughness and auxiliary operations such as measurement of the wettability of surface. In this paper are described examples of risks occurring during adhesive bonding, it is a simple way to estimate the risks associated with the performance of operations. The examples of the determination by the produc-ers of chemicals are described which are used in adhesive bonding and fragment of international chemical safety card (ICSC, as a source of information important to the workplace organization and ensuring safety during adhesive bonding.

  10. Bismuth-boron multiple bonding in BiB_2O"- and Bi_2B"-

    International Nuclear Information System (INIS)

    Jian, Tian; Cheung, Ling Fung; Chen, Teng-Teng; Wang, Lai-Sheng

    2017-01-01

    Despite its electron deficiency, boron is versatile in forming multiple bonds. Transition-metal-boron double bonding is known, but boron-metal triple bonds have been elusive. Two bismuth boron cluster anions, BiB_2O"- and Bi_2B"-, containing triple and double B-Bi bonds are presented. The BiB_2O"- and Bi_2B"- clusters are produced by laser vaporization of a mixed B/Bi target and characterized by photoelectron spectroscopy and ab initio calculations. Well-resolved photoelectron spectra are obtained and interpreted with the help of ab initio calculations, which show that both species are linear. Chemical bonding analyses reveal that Bi forms triple and double bonds with boron in BiB_2O"- ([Bi≡B-B≡O]"-) and Bi_2B"- ([Bi=B=Bi]"-), respectively. The Bi-B double and triple bond strengths are calculated to be 3.21 and 4.70 eV, respectively. This is the first experimental observation of Bi-B double and triple bonds, opening the door to design main-group metal-boron complexes with multiple bonding. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. PHYSICAL, CHEMICAL, AND STRUCTURAL EVOLUTION OF ZEOLITE-CONTAINING WASTE FORMS PRODUCED FROM METAKAOLINITE AND CALCINED HLW

    International Nuclear Information System (INIS)

    Pareizs, J. M.; Jantzenm, C.M.

    2000-01-01

    Natural and synthetic zeolites are extremely versatile materials. They can adsorb a variety of liquids and gases, and also take part in cation exchange reactions. Zeolites have the ability to sequester ions in lattice positions or within their networks of channels and voids. The zeolites can host alkali, alkaline earth and a variety of higher valance cations. As such they may be a viable alternative for immobilization of low activity waste (LAW) salts and calcines. The process for synthesizing zeolites is well documented for pure starting materials. A reactive aluminosilicate is reacted with an alkaline hydroxide at low temperature (<300 C) to form a zeolite. Processing time and temperature and specific reactants determine the type of zeolite formed. Zeolites are easy to make, and can be synthesized from a wide variety of natural and man made materials. However, relatively little is known about the process if one of the starting materials is a poorly characterized complex mixture of oxides (waste) containing nearly every element in the periodic table. The purpose of this work is to develop a clearer understanding of the advantages and limitations of producing a zeolite waste form from radioactive waste. Dr. M. W. Grutzeck at the Pennsylvania State University is investigating the production of a zeolite waste form using nonradioactive simulants. Dr. C. M. Jantzen and J. M. Pareizs at the Savannah River Technology Center will use the results from simulant work as a starting point for producing a zeolite waste form from an actual Savannah River Site radioactive waste stream

  12. Assessment of the chemical contamination in home-produced eggs in Belgium: General overview of the CONTEGG study

    International Nuclear Information System (INIS)

    Van Overmeire, I.; Pussemier, L.; Waegeneers, N.; Hanot, V.; Windal, I.; Boxus, L.; Covaci, A.; Eppe, G.; Scippo, M.L.; Sioen, I.; Bilau, M.; Gellynck, X.; De Steur, H.; Tangni, E.K.; Goeyens, L.

    2009-01-01

    This overview paper describes a study conducted for the Belgian Federal Public Service of Health, Food Chain Safety and Environment during 2006-2007. Home-produced eggs from Belgian private owners of hens were included in a large study aiming to determine concentration levels of various environmental contaminants. By means of the analyses of soil samples and of kitchen waste samples, obtained from the same locations, an investigation towards the possible sources of contaminants was possible. Eggs, soils, faeces and kitchen waste samples were checked for the presence of dioxins, PCBs (including dioxin-like PCBs), organochlorine pesticides, trace elements, PAHs, brominated flame retardants and mycotoxins. The study design, sampling methodology and primary conclusions of the study are given. It was found that in some cases dioxin-like compounds were present at levels that are of concern for the health of the egg consumers. Therefore, measures to limit their contamination in eggs, produced by hens of private owners, were proposed and deserve further attention.

  13. Assessment of the chemical contamination in home-produced eggs in Belgium: general overview of the CONTEGG study.

    Science.gov (United States)

    Van Overmeire, I; Pussemier, L; Waegeneers, N; Hanot, V; Windal, I; Boxus, L; Covaci, A; Eppe, G; Scippo, M L; Sioen, I; Bilau, M; Gellynck, X; De Steur, H; Tangni, E K; Goeyens, L

    2009-07-15

    This overview paper describes a study conducted for the Belgian Federal Public Service of Health, Food Chain Safety and Environment during 2006-2007. Home-produced eggs from Belgian private owners of hens were included in a large study aiming to determine concentration levels of various environmental contaminants. By means of the analyses of soil samples and of kitchen waste samples, obtained from the same locations, an investigation towards the possible sources of contaminants was possible. Eggs, soils, faeces and kitchen waste samples were checked for the presence of dioxins, PCBs (including dioxin-like PCBs), organochlorine pesticides, trace elements, PAHs, brominated flame retardants and mycotoxins. The study design, sampling methodology and primary conclusions of the study are given. It was found that in some cases dioxin-like compounds were present at levels that are of concern for the health of the egg consumers. Therefore, measures to limit their contamination in eggs, produced by hens of private owners, were proposed and deserve further attention.

  14. Physical, chemical, and structural evolution of zeolite-containing waste forms produced from metakaolinite and calcined HLW

    International Nuclear Information System (INIS)

    Pareizs, J.M.

    2000-01-01

    Natural and synthetic zeolites are extremely versatile materials. They can adsorb a variety of liquids and gases, and also take part in cation exchange reactions. Zeolites have the ability to sequester ions in lattice positions or within their networks of channels and voids. The zeolites can host alkali, alkaline earth and a variety of higher valence cations. As such they may be a viable alternative for immobilization of low activity waste (LAW) salts and calcines. The process for synthesizing zeolites is well documented for pure starting materials. A reactive aluminosilicate is reacted with an alkaline hydroxide at low temperature to form a zeolite. Processing time and temperature and specific reactants determine the type of zeolite formed. Zeolites are easy to make, and can be synthesized from a wide variety of natural and man made materials. However, relatively little is known about the process if one of the starting materials is a poorly characterized complex mixture of oxides (waste) containing nearly every element in the periodic table. The purpose of this work is to develop a clearer understanding of the advantages and limitations of producing a zeolite waste form from radioactive waste. Dr. M. W. Grutzeck at the Pennsylvania State University is investigating the production of a zeolite waste form using non-radioactive simulants. Dr. C. M. Jantzen and J. M. Pareizs at the Savannah River Technology Center will use the results from simulant work as a starting point for producing a zeolite waste form from an actual Savannah River Site radioactive waste stream

  15. Physical, Chemical and Structural Evolution of Zeolite-Containing Waste Forms Produced from Metakaolinite and Calcined HLW

    International Nuclear Information System (INIS)

    Grutzeck, Michael; Jantzen, Carol M.

    1999-01-01

    Natural and synthetic zeolites are extremely versatile materials. They can adsorb a variety of liquids and gases, and also take part in cation exchange reactions. Zeolites are easy to synthesize from a wide variety of natural and man made materials. One combination of starting materials that exhibits a great deal of promise is a mixture of metakaolinite and/or Class F fly ash and concentrated sodium hydroxide solution. Once these ingredients are mixed and cured at elevated temperatures, they react to form a hard, dense, ceramic-like material that contains significant amounts of crystalline tectosilicates (zeolites and feldspathoids). Zeolites have the ability to sequester ions in lattice positions or within their networks of channels and voids. As such they are nearly perfect waste forms, the zeolites can host alkali, alkaline earth and a variety of higher valance cations. In addition to zeolites, it has been found that the zeolites are accompanied by an alkali aluminosilicate hydrate matrix that is a host, not only to the zeolites, but to residual amounts of insoluble hydroxide phases as well. A previous publication has established the fact that a mixture of a calcined equivalent ICPP waste (sodium aluminate/hydroxide solution containing ∼3:1 Na:Al) and fly ash and/or metakaolinite could be cured at various temperatures to produce a monolith containing Zeolite A (80 C) or Na-P1 plus hydroxy sodalite (130 C) crystals dispersed in an alkali aluminosilicate hydrate matrix. Dissolution tests have shown these materials (so-called hydroceramics) to have superior retention for alkali, alkaline earth and heavy metal ions. The zeolitization process is a simple one. Metakaolinite and/or Class F fly ash is mixed with a caustic sodium-bearing calcine and enough water to make a thick paste. The paste is transferred to a metal canister and ''soaked'' for a few hours at 70-80 C prior to steam autoclaving the sample at ∼200 C for 6-8 hours. The waste form produced in this

  16. Chemical dampening of Ly6C(hi) monocytes in the periphery produces anti-depressant effects in mice.

    Science.gov (United States)

    Zheng, Xiao; Ma, Sijing; Kang, An; Wu, Mengqiu; Wang, Lin; Wang, Qiong; Wang, Guangji; Hao, Haiping

    2016-01-19

    The involvement of systemic immunity in depression pathogenesis promises a periphery-targeting paradigm in novel anti-depressant discovery. However, relatively little is known about druggable targets in the periphery for mental and behavioral control. Here we report that targeting Ly6C(hi) monocytes in blood can serve as a strategy for anti-depressant purpose. A natural compound, ginsenoside Rg1 (Rg1), was firstly validated as a periphery-restricted chemical probe. Rg1 selectively suppressed Ly6C(hi) monocytes recruitment to the inflamed mice brain. The proinflammatory potential of Ly6C(hi) monocytes to activate astrocytes was abrogated by Rg1, which led to a blunted feedback release of CCL2 to recruit the peripheral monocytes. In vitro study demonstrated that Rg1 pretreatment on activated THP-1 monocytes retarded their ability to trigger CCL2 secretion from co-cultured U251 MG astrocytes. CCL2-triggered p38/MAPK and PI3K/Akt activation were involved in the action of Rg1. Importantly, in mice models, we found that dampening Ly6C(hi) monocytes at the periphery ameliorated depression-like behavior induced by neuroinflammation or chronic social defeat stress. Together, our work unravels that blood Ly6C(hi) monocytes may serve as the target to enable remote intervention on the depressed brain, and identifies Rg1 as a lead compound for designing drugs targeting peripheral CCL2 signals.

  17. Influence of the Collection Season on Production, Size, and Chemical Composition of Bee Pollen Produced by Apis Mellifera L.

    Directory of Open Access Journals (Sweden)

    Negrão Adriana F.

    2014-12-01

    Full Text Available The aim of our study was to investigate how the collection period affects and influences the production, chemical composition, and size of bee pollen loads (0.5, 1.0, 2.0, greater than 2.0 mm. The results showed there was a predominance of pollen loads with a diameter greater than 2.0 mm in all the production seasons. For all the seasons, there were no differences in protein content between the particle sizes. But when comparing 0.5 mm during the different periods, there were significant differences; the highest value was found during the winter (24.39 ± 3.7%. As far as lipids and crude fiber are concerned, we obtained differences between the same granulometry sizes for the spring and summer seasons. As for ashes, the results showed differences between different particle sizes for the summer and autumn seasons. Our results have shown that regardless of pollen particle size, its quality was not altered, suggesting that smaller loads can be commercially used by containing nutritional quality or else be used by beekeepers as a supplement during periods of food scarcity.

  18. Cost-Benefit and Performance of Handmade Carpets Produced with Wool, Untreated and Chemical Treated Jute Pile Yarns

    Science.gov (United States)

    Gupta, Shravan Kumar; Goswami, Kamal Kanti

    2018-03-01

    Jute is a natural fibre which is used to make different type of products due to low cost, easy availability and eco-friendliness. However, the stiffness and harshness of jute fibre affect the use of jute in many products like pile yarns in hand knotted carpets. In this research, a study has been done on the application of jute pile yarns in Persian hand knotted carpet. Three types of commercial yarns (wool, untreated jute and woollenized jute) as well as three types of chemical treated jute yarns (hydrogen peroxide bleached, softened bleached and woollenized yarns) have been applied as pile yarns in Persian hand knotted carpets. Cost-benefit analysis of hand knotted carpets shows that manufacturing cost of wool carpet is lower than others. The contribution of manpower charges is higher than material cost during carpet manufacturing. Hand knotted carpet shows the lowest pile abrasion loss and highest compression recovery when wool is used as pile. Wool hand knotted carpet shows higher compression than untreated and treated jute carpets.

  19. Environmental radioactivity and chemical composition of different types of bee honeys produced at in-house area, egypt

    International Nuclear Information System (INIS)

    Ramadan, A.B.

    2005-01-01

    Environmental radioactivity and chemical composition of bee honey varies with the surrounding environment (major floral and soil contamination), which reflects the nutritional value of honey. 23SU, 232Th, 40K, >37Cs, major elements Na, K, Mg and Cl and trace elements Mn, Fe, Zn, F, I, Cu, Co, Ni and Sr as well as toxic elements Cd and Pb -were all determined in different types of bee honey, which include non-floral honey with artificial feeding (syrup-feed honey) and mono-floral honeys (clover honey or sesame honey or orange honey). These elements were also determined in the bee feeds, which include flowers (clover, sesame and orange) and syrup. The results revealed that of all types of honeys and syrup-feed honey exhibited higher natural radioactivity and higher concentrations ofNa, K, Mg, Cl, oMn, Fe, Co, Cd and Pb than in the other honeys. Orange honey contained the lowest natural radioactivity and element concentrations. Clover honey had the lowest toxic element Cd and Pb concentrations (0.02 and 4.2/xg/g, respectively) while sesame honey contained the highest levels of Cd and F (0.7 and 12.9 /ig/g, respectively). Statistical analysis revealed significant correlation between honey and the feed (R= 0.745 to 0.921). Environmental radioactivity and element concentrations in the honey under study were in the safety baseline levels for human consumption

  20. Dielectric properties of BaBi4Ti4O15 ceramics produced by cost-effective chemical method

    International Nuclear Information System (INIS)

    Chakrabarti, A.; Bera, J.; Sinha, T.P.

    2009-01-01

    BaBi 4 Ti 4 O 15 , an Aurivillius compound, was synthesized by a cost-effective soft chemical route. The precursor was prepared by precipitating Bi- and Ba-oxalates inside a TiO 2 powder suspension. A phase pure orthorhombic BaBi 4 Ti 4 O 15 was synthesized by heating the precursor powder at 1000 deg. C. The phase formation behavior was investigated using TG-DSC and XRD. Densification behavior of the powder and microstructure development in sintered pellet was examined. Temperature dependent dielectric study of the ceramic has been investigated in the temperature range 300-780 K and frequency range of 1 kHz-1 MHz. The broad dielectric constant peaks at temperature T m was frequency dependent. The dielectric relaxation rate follows the Vogel-Fulcher relation with activation energy=0.2639 eV, relaxation frequency=4.95x10 21 Hz, and freezing temperature=620 K. All these parameters indicate that BaBi 4 Ti 4 O 15 is a relaxor ferroelectric.

  1. Hydrolysis technology for producing sugars from biomass as raw material for the chemical industry- SugarTech

    Energy Technology Data Exchange (ETDEWEB)

    Kallioinen, A.; Hytoenen, E.; Haekkinen, M. (VTT Technical Research Centre of Finland, Espoo (Finland)), email: anne.kallioinen@vtt.fi (and others)

    2011-11-15

    In the SugarTech project, spruce, forest residue, birch and sugar cane bagasse have been studied as raw materials for production of sugars to be processed further to ethanol or other chemicals. These raw materials, containing high proportion of carbohydrates have been analysed and pretreated for enzymatic hydrolysis by steam explosion and oxidative methods. The pretreated materials have been studied in respect to yield and enzymatic hydrolysability. Small carboxylic acids were an interesting side product from oxidation pretreatment. For feasibility study, 8 process cases have been selected and will be compared. Optimal enzyme mixtures have been determined for hydrolysis of pretreated materials. Results show that optimal enzyme composition depends clearly on the raw material and the pretreatment method. Pretreated raw materials were also hydrolysed efficiently in high dry matter conditions with commercial enzymes. Enzyme adsorption and desorption were studied with lignocellulosic substrates aiming at recycling of enzymes in the hydrolysis process. After enzymatic hydrolysis, a major part of the enzymes remained bound to substrate in spite of high degree of hydrolysis. Desorption of enzymes could only be detected with catalytically oxidised spruce. In addition, the induction of hydrolytic system of Trichoderma reesei, which is a widely used fungus for cellulase enzyme production, has been studied in the presence of different substrates. The substrate and the pretreatment method had clear effects on gene expression profile. (orig.)

  2. Regulation of a Chemical Defense against Herbivory Produced by Symbiotic Fungi in Grass Plants12[W][OA

    Science.gov (United States)

    Zhang, Dong-Xiu; Nagabhyru, Padmaja; Schardl, Christopher L.

    2009-01-01

    Neotyphodium uncinatum and Neotyphodium siegelii are fungal symbionts (endophytes) of meadow fescue (MF; Lolium pratense), which they protect from insects by producing loline alkaloids. High levels of lolines are produced following insect damage or mock herbivory (clipping). Although loline alkaloid levels were greatly elevated in regrowth after clipping, loline-alkaloid biosynthesis (LOL) gene expression in regrowth and basal tissues was similar to unclipped controls. The dramatic increase of lolines in regrowth reflected the much higher concentrations in young (center) versus older (outer) leaf blades, so LOL gene expression was compared in these tissues. In MF-N. siegelii, LOL gene expression was similar in younger and older leaf blades, whereas expression of N. uncinatum LOL genes and some associated biosynthesis genes was higher in younger than older leaf blades. Because lolines are derived from amino acids that are mobilized to new growth, we tested the amino acid levels in center and outer leaf blades. Younger leaf blades of aposymbiotic plants (no endophyte present) had significantly higher levels of asparagine and sometimes glutamine compared to older leaf blades. The amino acid levels were much lower in MF-N. siegelii and MF-N. uncinatum compared to aposymbiotic plants and MF with Epichloë festucae (a closely related symbiont), which lacked lolines. We conclude that loline alkaloid production in young tissue depleted these amino acid pools and was apparently regulated by availability of the amino acid substrates. As a result, lolines maximally protect young host tissues in a fashion similar to endogenous plant metabolites that conform to optimal defense theory. PMID:19403726

  3. The usability of ark clam shell (Anadara granosa) as calcium precursor to produce hydroxyapatite nanoparticle via wet chemical precipitate method in various sintering temperature.

    Science.gov (United States)

    Khiri, Mohammad Zulhasif Ahmad; Matori, Khamirul Amin; Zainuddin, Norhazlin; Abdullah, Che Azurahanim Che; Alassan, Zarifah Nadakkavil; Baharuddin, Nur Fadilah; Zaid, Mohd Hafiz Mohd

    2016-01-01

    This paper reported the uses of ark clam shell calcium precursor in order to form hydroxyapatite (HA) via the wet chemical precipitation method. The main objective of this research is to acquire better understanding regarding the effect of sintering temperature in the fabrication of HA. Throughout experiment, the ratio of Ca:P were constantly controlled, between 1.67 and 2.00. The formation of HA at these ratio was confirmed by means of energy-dispersive X-ray spectroscopy analysis. In addition, the effect of sintering temperature on the formation of HA was observed using X-ray diffraction analysis, while the structural and morphology was determined by means of field emission scanning electron microscopy. The formation of HA nanoparticle was recorded (~35-69 nm) in the form of as-synthesize HA powder. The bonding compound appeared in the formation of HA was carried out using Fourier transform infrared spectroscopy such as biomaterials that are expected to find potential applications in orthopedic and biomedical industries .

  4. Chemical characterization of the gels produced by the diazotrophic bacteria Rhizobium tropici and Mesorhizobium sp; Caracterizacao quimica dos geis produzidos pelas bacterias diazotroficas Rhizobium tropici e Mesorhizobium sp.

    Energy Technology Data Exchange (ETDEWEB)

    Monteiro, Nilson Kobori [Departamento de Engenharia e Tecnologia de Alimentos, Instituto de Biociencias, Letras e Ciencias Exatas, Universidade Estadual Paulista, Sao Jose do Rio Preto - SP (Brazil); Aranda-Selverio, Gabriel; Exposti, Diego Tadeu Degli; Silva, Maria de Lourdes Corradi da [Departamento de Fisica, Quimica e Biologia, Faculdade de Ciencias e Tecnologia, Universidade Estadual Paulista, Presidente Prudente - SP (Brazil); Lemos, Eliana Gertrudes Macedo; Campanharo, Joao Carlos [Departamento de Tecnologia, Faculdade de Ciencias Agrarias e Veterinaria, Universidade Estadual Paulista, Jaboticabal - SP (Brazil); Silveira, Joana Lea Meira [Departamento de Bioquimica e Biologia Molecular, Universidade Federal do Parana, Curitiba - PR (Brazil)

    2012-07-01

    The exopolysaccharides with characteristics of gel produced by Rhizobium tropici (EPSRT) and Mesorhizobium sp (EPSMR) are acidic heteropolysaccharide composed mainly of glucose and galactose in a molar ratio of 4:1 and 5:1 respectively, with traces of mannose ({approx} 1%). Chemical analysis showed the presence of uronic acid, pyruvate and acetyl-substituents in the structures of both polymers. Experiments of gel permeation chromatography and polyacrylamide gel electrophoresis showed that EPSRT and EPSMR are homogeneous molecules with low grade of polydispersity. The EPS were characterized using spectroscopic techniques of FT-IR, {sup 1}H and {sup 13}C-NMR. (author)

  5. Fixation of carbon dioxide by macrocyclic lanthanide(III) complexes under neutral conditions producing self-assembled trimeric carbonato-bridged compounds with μ3-η2:η2:η2 bonding.

    Science.gov (United States)

    Bag, Pradip; Dutta, Supriya; Biswas, Papu; Maji, Swarup Kumar; Flörke, Ulrich; Nag, Kamalaksha

    2012-03-28

    A series of mononuclear lanthanide(III) complexes [Ln(LH(2))(H(2)O)(3)Cl](ClO(4))(2) (Ln = La, Nd, Sm, Eu, Gd, Tb, Lu) of the tetraiminodiphenolate macrocyclic ligand (LH(2)) in 95 : 5 (v/v) methanol-water solution fix atmospheric carbon dioxide to produce the carbonato-bridged trinuclear complexes [{Ln(LH(2))(H(2)O)Cl}(3)(μ(3)-CO(3))](ClO(4))(4)·nH(2)O. Under similar conditions, the mononuclear Y(III) complex forms the dimeric compound [{Y(LH(2))(H(2)O)Cl}(μ(2)-CO(3)){Y(LH(2))(H(2)O)(2)}](ClO(4))(3)·4H(2)O. These complexes have been characterized by their IR and NMR ((1)H, (13)C) spectra. The X-ray crystal structures have been determined for the trinuclear carbonato-bridged compounds of Nd(III), Gd(III) and Tb(III) and the dinuclear compound of Y(III). In all cases, each of the metal centers are 8-coordinate involving two imine nitrogens and two phenolate oxygens of the macrocyclic ligand (LH(2)) whose two other imines are protonated and intramolecularly hydrogen-bonded with the phenolate oxygens. The oxygen atoms of the carbonate anion in the trinuclear complexes are bonded to the metal ions in tris-bidentate μ(3)-η(2):η(2):η(2) fashion, while they are in bis-bidentate μ(2)-η(2):η(2) mode in the Y(III) complex. The magnetic properties of the Gd(III) complex have been studied over the temperature range 2 to 300 K and the magnetic susceptibility data indicate a very weak antiferromagnetic exchange interaction (J = -0.042 cm(-1)) between the Gd(III) centers (S = 7/2) in the metal triangle through the carbonate bridge. The luminescence spectral behaviors of the complexes of Sm(III), Eu(III), and Tb(III) have been studied. The ligand LH(2) acts as a sensitizer for the metal ions in an acetonitrile-toluene glassy matrix (at 77 K) and luminescence intensities of the complexes decrease in the order Eu(3+) > Sm(3+) > Tb(3+).

  6. Dynamic breaking of a single gold bond

    DEFF Research Database (Denmark)

    Pobelov, Ilya V.; Lauritzen, Kasper Primdal; Yoshida, Koji

    2017-01-01

    While one might assume that the force to break a chemical bond gives a measure of the bond strength, this intuition is misleading. If the force is loaded slowly, thermal fluctuations may break the bond before it is maximally stretched, and the breaking force will be less than the bond can sustain...... of a single Au-Au bond and show that the breaking force is dependent on the loading rate. We probe the temperature and structural dependencies of breaking and suggest that the paradox can be explained by fast breaking of atomic wires and slow breaking of point contacts giving very similar breaking forces....

  7. Hexacoordinate bonding and aromaticity in silicon phthalocyanine.

    Science.gov (United States)

    Yang, Yang

    2010-12-23

    Si-E bondings in hexacoordinate silicon phthalocyanine were analyzed using bond order (BO), energy partition, atoms in molecules (AIM), electron localization function (ELF), and localized orbital locator (LOL). Bond models were proposed to explain differences between hexacoordinate and tetracoordinate Si-E bondings. Aromaticity of silicon phthalocyanine was investigated using nucleus-independent chemical shift (NICS), harmonic oscillator model of aromaticity (HOMA), conceptual density functional theory (DFT), ring critical point (RCP) descriptors, and delocalization index (DI). Structure, energy, bonding, and aromaticity of tetracoordinate silicon phthalocyanine were studied and compared with hexacoordinate one.

  8. Physical–chemical and biological behavior of an amorphous calcium phosphate thin film produced by RF-magnetron sputtering

    International Nuclear Information System (INIS)

    Santos, Euler A. dos; Moldovan, Simona; Mateescu, Mihaela; Faerber, Jacques; Acosta, Manuel; Pelletier, Hervé; Anselme, Karine; Werckmann, Jacques

    2012-01-01

    This work evaluates the thermal reactivity and the biological reactivity of an amorphous calcium phosphate thin film produced by radio frequency (RF) magnetron sputtering onto titanium substrates. The analyses showed that the sputtering conditions used in this work led to the deposition of an amorphous calcium phosphate. The thermal treatment of this amorphous coating in the presence of H 2 O and CO 2 promoted the formation of a carbonated HA crystalline coating with the entrance of CO 3 2− ions into the hydroxyl HA lattice. When immersed in culture medium, the amorphous and carbonated coatings exhibited a remarkable instability. The presence of proteins increased the dissolution process, which was confirmed by scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS) analyses. Moreover, the carbonated HA coating induced precipitation independently of the presence of proteins under dynamic conditions. Despite this surface instability, this reactive calcium phosphate significantly improved the cellular behavior. The cell proliferation was higher on the Ticp than on the calcium phosphate coatings, but the two coatings increased cellular spreading and stress fiber formation. In this sense, the presence of reactive calcium phosphate coatings can stimulate cellular behavior. - Highlights: ► Functionalization of Ti with reactive CaP thin film by RF-magnetron sputtering. ► De-hydroxylation facilitating the insertion of CO 3 2− into the HA lattice. ► High surface reactivity in the presence of culture medium. ► Cell behavior improved by the presence of reactive films.

  9. PYROLIGNEOUS LIQUOR PRODUCED FROM ACACIA MEARNSII DE WILD WOOD UNDER CONTROLLED CONDITIONS AS A RENEWABLE SOURCE OF CHEMICALS

    Directory of Open Access Journals (Sweden)

    Carolina M. Furtado

    2015-09-01

    Full Text Available Acacia mearnsii de Wild (black wattle is one of the most important trees planted in Southern Brazil for tannin extraction and charcoal production. The pyrolysis of the black wattle wood used for obtaining charcoal is performed in brick ovens, with the gas fraction being sent directly into the environment. The present study examines the condensable compounds present in the liquor produced from black wattle wood at different thermal degradation conditions, using gas chromatography coupled with mass spectrometry (GC/MS. Branches of black wattle were thermally degraded at controlled ambient and temperature conditions. Overall, a higher variety of compounds were obtained under atmospheric air pressure than under synthetic air pressure. Most of the tentatively identified compounds, such as carboxylic acids, phenols, aldehydes, and low molecular mass lignin fragments, such as guayacol, syringol, and eugenol, were products of lignin thermoconversion. Substituted aromatic compounds, such as vanillin, ethyl vanillin, and 2-methoxy-4-propeny-phenol, were also identified. At temperatures above 200 ºC, furan, 2-acetylfuran, methyl-2-furoate, and furfural, amongst others, were identified as polysaccharide derivatives from cellulose and hemicellulose depolymerization. This study evidences the need for adequate management of the condensable by-products of charcoal production, both for economic reasons and for controlling their potential environmental impact.

  10. Chemical, microbial and physical properties of manufactured soils produced by co-composting municipal green waste with coal fly ash

    Energy Technology Data Exchange (ETDEWEB)

    Belyaeva, O.N.; Haynes, R.J. [University of Queensland, St Lucia, Qld. (Australia)

    2009-11-15

    Increasing proportions of coal fly ash were co-composted with municipal green waste to produce manufactured soil for landscaping use. Only the 100% green waste treatment reached a thermophilic composting phase ({ge} 50{sup o}C) which lasted for 6 days. The 25% and 50% ash treatments reached 36-38{sup o}C over the same period while little or no self-heating occurred in the 75% and 100% ash treatments. Composted green waste had a low bulk density and high total and macro-porosity. Addition of 25% ash to green waste resulted in a 75% increase in available water holding capacity. As the proportions of added ash in the composts increased, the organic C, soluble C, microbial biomass C, basal respiration and activities of beta-glucosidase, L-asparaginase, alkali phosphatase and arylsulphatase enzymes in the composted products all decreased. It could be concluded that addition of fly ash to green waste at a proportion higher than 25% did not improve the quality parameters of manufactured soil.

  11. Physical and chemical characterization of Ag-doped Ti coatings produced by magnetron sputtering of modular targets

    International Nuclear Information System (INIS)

    Schmitz, Tobias; Warmuth, Franziska; Werner, Ewald; Hertl, Cornelia; Groll, Jürgen; Gbureck, Uwe; Moseke, Claus

    2014-01-01

    Silver-doped Ti films were produced using a single magnetron sputtering source equipped with a titanium target containing implemented silver modules under variation of bias voltage and substrate temperature. The Ti(Ag) films were characterized regarding their morphology, contact angle, phase composition, silver content and distribution as well as the elution of Ag + ions into cell media. SEM and AFM pictures showed that substrate heating during film deposition supported the formation of even and dense surface layers with small roughness values, an effect that could even be enforced, when a substrate bias voltage was applied instead. The deposition of both Ti and Ag was confirmed by X-ray diffraction. ICP-MS and EDX showed a clear correlation between the applied sputtering parameters and the silver content of the coatings. Surface-sensitive XPS measurements revealed that higher substrate temperatures led to an accumulation of Ag in the near-surface region, while the application of a bias voltage had the opposite effect. Additional elution measurements using ICP-MS showed that the release kinetics depended on the amount of silver located at the film surface and hence could be tailored by variation of the sputter parameters. - Highlights: • Modular targets were used to deposit Ti(Ag) films. • Ag-content is adjustable by bias voltage, sputtering power and substrate temperature. • Coating parameters significantly change film morphology and roughness. • A critical parameter for Ag release is the fraction of silver on the film surface

  12. Purification and Physico-Chemical Properties of Milk Clotting Enzyme Produced by Mucor Lamprosporus Comparable with Calf Rennet

    International Nuclear Information System (INIS)

    Moussa, L.A.; El-Fouly, M.Z.; El-Kabbany, H.; Kamel, Z.M.; Moubasher, M.H.

    1999-01-01

    Fractional precipitation of the crude enzyme produced by Mucor Lamprosporus fungus using 70% ammonium sulfate gave the highest MCA at 40 degree. Further purification of the partially purified enzyme was achieved by using Sephadex G-100 and rechromatographed on DEAE Sephadex A-50 and gave 22.5 fold then the crude enzyme with 301% enzyme recovery. Addition of NaCl to the skim milk caused pronounced decline in MCA of the enzyme while addition of 160 ppm of NaCl increased the MCA from 26.6 su/ml to 200 su/ml. The optimum temperature of the skin milk which induced the maximum activity of the purified enzyme in skim milk was found to be 40 degree while preheating the enzyme at 50 degree for 10 min caused a complete inhibition. Mild acidic condition did not affect the activity of the purified enzyme which remained almost stable till pH 6.0 while at pH 7.0 or more, the enzyme completely lost its clotting activity. The present data also showed that Mucor Lamprosporus rennin like enzyme exhibited higher activity than calf rennet

  13. Optimization of chemical compositions in low-carbon Al-killed enamel steel produced by ultra-fast continuous annealing

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Futao, E-mail: dongft@sina.com [The State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819 (China); Du, Linxiu; Liu, Xianghua [The State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819 (China); Xue, Fei [College of Electrical Engineering, Hebei United University, Tangshan 063000 (China)

    2013-10-15

    The influence of Mn,S and B contents on microstructural characteristics, mechanical properties and hydrogen trapping ability of low-carbon Al-killed enamel steel was investigated. The materials were produced and processed in a laboratory and the ultra-fast continuous annealing processing was performed using a continuous annealing simulator. It was found that increasing Mn,S contents in steel can improve its hydrogen trapping ability which is attributed by refined ferrite grains, more dispersed cementite and added MnS inclusions. Nevertheless, it deteriorates mechanical properties of steel sheet. Addition of trace boron results in both good mechanical properties and significantly improved hydrogen trapping ability. The boron combined with nitrogen segregating at grain boundaries, cementite and MnS inclusions, provides higher amount of attractive hydrogen trapping sites and raises the activation energy for hydrogen desorption from them. - Highlights: • We study microstructures and properties in low-carbon Al-killed enamel steel. • Hydrogen diffusion coefficients are measured to reflect fish-scale resistance. • Manganese improves hydrogen trapping ability but decrease deep-drawing ability. • Boron improves both hydrogen trapping ability and deep-drawing ability. • Both excellent mechanical properties and fish-scale resistance can be matched.

  14. Chemical Identification of Dubnium as a Decay Product of Element 115 Produced in the Reaction $\\rm {^{48}Ca}+{^{243}Am}$

    CERN Document Server

    Dmitriev, S N; Utyonkov, V K; Shishkin, S V; Eremin, A V; Lobanov, Yu V; Chepigin, V I; Sokol, E A; Tsyganov, Yu S; Vostokin, G K; Aksenov, N V; Hussonnois, M; Itkis, M G; Aggeler, H W; Schumann, D; Bruchertseifer, H; Eichler, R; Shaughnessy, D A; Wilk, P A; Kenneally, J M; Stoyer, M A; Wild, J F

    2004-01-01

    The results of an experiment designed to identify $^{268}$Db as the terminal isotope in the $\\alpha $-decay chain of element 115 produced via the ${\\rm {^{243}Am}}({\\rm {^{48}Ca}},3n){\\rm {^{288}115}}$ reaction are presented. The $^{243}$Am target was bombarded with a beam dose of $3.4\\cdot 10^{18}$ $^{48}$Ca projectiles at an energy of 247 MeV at the center of the target. The reaction products were collected in the surface layer of a copper catcher block, which was removed with a lathe and then dissolved in concentrated HNO$_{3}$. The group-5 elements were separated by sorption onto Dowex $50{\\times} 8$ cation-exchange resin with subsequent desorption using 1 M HF, which forms anionic fluoride complexes of group-5 elements. The eluent was evaporated onto a 0.4 $\\mu$m thick polyethylene foil that was placed between a pair of semiconductor detectors surrounded by $^{3}$He neutron counters for measurement of $\\alpha$ particles, fission fragments, and neutrons. In the course of the experiment, we observed 15 spo...

  15. The Solid Solution Sr(1-x)Ba(x)Ga2: Substitutional Disorder and Chemical Bonding Visited by NMR Spectroscopy and Quantum Mechanical Calculations.

    Science.gov (United States)

    Pecher, Oliver; Mausolf, Bernhard; Lamberts, Kevin; Oligschläger, Dirk; Niewieszol, Carina; Englert, Ulli; Haarmann, Frank

    2015-09-28

    Complete miscibility of the intermetallic phases (IPs) SrGa2 and BaGa2 forming the solid solution Sr(1-x)Ba(x)Ga2 is shown by means of X-ray diffraction, thermoanalytical and metallographic studies. Regarding the distances of Sr/Ba sites versus substitution degree, a model of isolated substitution centres (ISC) for up to 10% cation substitution is explored to study the influence on the Ga bonding situation. A combined application of NMR spectroscopy and quantum mechanical (QM) calculations proves the electric field gradient (EFG) to be a sensitive measure of different bonding situations. The experimental resolution is boosted by orientation-dependent NMR on magnetically aligned powder samples, revealing in first approximation two different Ga species in the ISC regimes. EFG calculations using superlattice structures within periodic boundary conditions are in fair agreement with the NMR spectroscopy data and are discussed in detail regarding their application on disordered IPs. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Direct, simple derivatization of disulfide bonds in proteins with organic mercury in alkaline medium without any chemical pre-reducing agents

    Energy Technology Data Exchange (ETDEWEB)

    Campanella, Beatrice; Onor, Massimo [National Research Council of Italy, C.N.R., Istituto di Chimica dei Composti Organo Metallici-ICCOM- UOS Pisa, Area di Ricerca, Via G. Moruzzi 1, 56124 Pisa (Italy); Ferrari, Carlo [National Research Council of Italy, C.N.R., Istituto Nazionale di Ottica, INO-UOS Pisa, Area di Ricerca, Via G. Moruzzi 1, 56124 Pisa (Italy); D’Ulivo, Alessandro [National Research Council of Italy, C.N.R., Istituto di Chimica dei Composti Organo Metallici-ICCOM- UOS Pisa, Area di Ricerca, Via G. Moruzzi 1, 56124 Pisa (Italy); Bramanti, Emilia, E-mail: bramanti@pi.iccom.cnr.it [National Research Council of Italy, C.N.R., Istituto di Chimica dei Composti Organo Metallici-ICCOM- UOS Pisa, Area di Ricerca, Via G. Moruzzi 1, 56124 Pisa (Italy)

    2014-09-16

    Highlights: • A simple procedure for the derivatization of proteins disulfide bonds. • Cysteine groups in several proteins derivatised with pHMB in alkaline media. • 75–100% labelling of cysteines in proteins with pHMB. - Abstract: In this work we have studied the derivatization of protein disulfide bonds with p-Hydroxymercurybenzoate (pHMB) in strong alkaline medium without any preliminary reduction. The reaction has been followed by the determination of the protein–pHMB complex using size exclusion chromatography coupled to a microwave/UV mercury oxidation system for the on-line oxidation of free and protein-complexed pHMB and atomic fluorescence spectrometry (SEC–CVG–AFS) detection. The reaction has been optimized by an experimental design using lysozyme as a model protein and applied to several thiolic proteins. The proposed method reports, for the first time, that it is possible to label 75–100% cysteines of proteins and, thus, to determine thiolic proteins without the need of any reducing step to obtain reduced -SH groups before mercury labelling. We obtained a detection limit of 100 nmol L{sup −1} based on a signal-to-noise ratio of 3 for unbound and complexed pHMB, corresponding to a detection limit of proteins ranged between 3 and 360 nmol L{sup −1}, depending on the number of cysteines in the protein sequence.

  17. Effect of gradual ordering of Ge/Sb atoms on chemical bonding: A proposed mechanism for the formation of crystalline Ge2Sb2Te5

    Science.gov (United States)

    Singh, Janpreet; Singh, Gurinder; Kaura, Aman; Tripathi, S. K.

    2018-04-01

    Using first principle calculations, we study the atomic arrangement and bonding mechanism in the crystalline phase of Ge2Sb2Te5 (GST). It is found that the stability of GST depends on the gradual ordering of Ge/Sb atoms. The configurations with different concentration of Ge/Sb in layers have been analyzed by the partial density of state, electron localization function and Bader charge distribution. The s and p-states of Ge atom alter with different stacking configurations but there is no change in Sb and Te atom states. Our findings show that the bonding between Ge-Te is not only responsible for the stability of GST alloy but can also predict which composition can show generic features of phase change material. As the number of Ge atoms near to vacancy layer decreases, Ge donates more charge. A growth model has been proposed for the formation of crystalline phase which justifies the structure models proposed in the literature.

  18. Direct, simple derivatization of disulfide bonds in proteins with organic mercury in alkaline medium without any chemical pre-reducing agents

    International Nuclear Information System (INIS)

    Campanella, Beatrice; Onor, Massimo; Ferrari, Carlo; D’Ulivo, Alessandro; Bramanti, Emilia

    2014-01-01

    Highlights: • A simple procedure for the derivatization of proteins disulfide bonds. • Cysteine groups in several proteins derivatised with pHMB in alkaline media. • 75–100% labelling of cysteines in proteins with pHMB. - Abstract: In this work we have studied the derivatization of protein disulfide bonds with p-Hydroxymercurybenzoate (pHMB) in strong alkaline medium without any preliminary reduction. The reaction has been followed by the determination of the protein–pHMB complex using size exclusion chromatography coupled to a microwave/UV mercury oxidation system for the on-line oxidation of free and protein-complexed pHMB and atomic fluorescence spectrometry (SEC–CVG–AFS) detection. The reaction has been optimized by an experimental design using lysozyme as a model protein and applied to several thiolic proteins. The proposed method reports, for the first time, that it is possible to label 75–100% cysteines of proteins and, thus, to determine thiolic proteins without the need of any reducing step to obtain reduced -SH groups before mercury labelling. We obtained a detection limit of 100 nmol L −1 based on a signal-to-noise ratio of 3 for unbound and complexed pHMB, corresponding to a detection limit of proteins ranged between 3 and 360 nmol L −1 , depending on the number of cysteines in the protein sequence

  19. Roll bonding of strained aluminium

    DEFF Research Database (Denmark)

    Staun, Jakob M.

    2003-01-01

    This report investigates roll bonding of pre-strained (å ~ 4) aluminium sheets to produce high strain material from high purity aluminium (99.996%) and commercial pure aluminium (99.6%). The degree of bonding is investigated by optical microscopy and ultrasonic scanning. Under the right...... of the cross rolled volume fraction is found. To further asses this effect, and the anisotropy, it is necessary to acquire knowledge about both texture and microstructure, e.g. by TEM. Roll bonding of pre-strained aluminium is found to be a possible alternative to ARB in the quest for ultra-fine grained...

  20. Structural flexibility in magnetocaloric RE5T4 (RE=rare-earth; T=Si,Ge,Ga) materials: Effect of chemical substitution on structure, bonding and properties

    Energy Technology Data Exchange (ETDEWEB)

    Misra, Sumohan [Iowa State Univ., Ames, IA (United States)

    2008-01-01

    The binary, ternary and multicomponent intermetallic compounds of rare-earth metals (RE) with group 14 elements (Tt) at the RE5Tt4 stoichiometry have been known for over 30 years, but only in the past decade have these materials become a gold mine for solid-state chemistry, materials science and condensed matter physics. It all started with the discovery of a giant magnetocaloric effect in Gd5Si2Ge2, along with other extraordinary magnetic properties, such as a colossal magnetostriction and giant magnetoresistance. The distinctiveness of this series is in the remarkable flexibility of the chemical bonding between well-defined, subnanometer-thick slabs and the resultant magnetic, transport, and thermodynamic properties of these materials. This can be controlled by varying either or both RE and Tt elements, including mixed rare-earth elements on the RE sites and different group 14 (or T = group 13 or 15) elements occupying the Tt sites. In addition to chemical means, the interslab interactions are also tunable by temperature, pressure, and magnetic field. Thus, this system provides a splendid 'playground' to investigate the interrelationships among composition, structure, physical properties, and chemical bonding. The work presented in this dissertation involving RE5T4 materials has resulted in the successful synthesis, characterization, property measurements, and theoretical analyses of various new intermetallic compounds. The results provide significant insight into the fundamental magnetic and structural behavior of these materials and help us better understand the complex link between a compound's composition, its observed structure, and its properties.