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Sample records for energetics bonding mechanism

  1. Energetics of hydrogen bonding in proteins: a model compound study.

    OpenAIRE

    Habermann, S. M.; Murphy, K. P.

    1996-01-01

    Differences in the energetics of amide-amide and amide-hydroxyl hydrogen bonds in proteins have been explored from the effect of hydroxyl groups on the structure and dissolution energetics of a series of crystalline cyclic dipeptides. The calorimetrically determined energetics are interpreted in light of the crystal structures of the studied compounds. Our results indicate that the amide-amide and amide-hydroxyl hydrogen bonds both provide considerable enthalpic stability, but that the amide-...

  2. Energetic materials: crystallization, characterization and insensitive plastic bonded explosives

    Energy Technology Data Exchange (ETDEWEB)

    Heijden, Antoine E.D.M. van der; Creyghton, Yves L.M.; Marino, Emanuela; Bouma, Richard H.B.; Scholtes, Gert J.H.G.; Duvalois, Willem [TNO Defence, Security and Safety, P. O. Box 45, 2280 AA Rijswijk (Netherlands); Roelands, Marc C.P.M. [TNO Science and Industry, P. O. Box 342, 7300 AH Apeldoorn (Netherlands)

    2008-02-15

    The product quality of energetic materials is predominantly determined by the crystallization process applied to produce these materials. It has been demonstrated in the past that the higher the product quality of the solid energetic ingredients, the less sensitive a plastic bonded explosive containing these energetic materials becomes. The application of submicron or nanometric energetic materials is generally considered to further decrease the sensitiveness of explosives. In order to assess the product quality of energetic materials, a range of analytical techniques is available. Recent attempts within the Reduced-sensitivity RDX Round Robin (R4) have provided the EM community a better insight into these analytical techniques and in some cases a correlation between product quality and shock initiation of plastic bonded explosives containing (RS-)RDX was identified, which would provide a possibility to discriminate between conventional and reduced sensitivity grades. (Abstract Copyright [2008], Wiley Periodicals, Inc.)

  3. 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.)

  4. Real space in situ bond energies: toward a consistent energetic definition of bond strength.

    Science.gov (United States)

    Menéndez-Crespo, Daniel; Costales, Aurora; Francisco, Evelio; Martin Pendas, Angel

    2018-04-14

    A rigorous definition of intrinsic bond strength based on the partitioning of a molecule into real space fragments is presented. Using the domains provided by the quantum theory of atoms in molecules (QTAIM) together with the interacting quantum atoms (IQA) energetic decomposition, we show how an in situ bond strength, matching all the requirements of an intrinsic bond energy, can be defined between each pair of fragments. Total atomization or fragmentation energies are shown to be equal to the sum of these in situ bond energies (ISBEs) if the energies of the fragments are measured with respect to their in-the-molecule state. These energies usually lie above the ground state of the isolated fragments by quantities identified with the standard fragment relaxation or deformation energies, which are also provided by the protocol. Deformation energies bridge dissociation energies with ISBEs, and can be dissected using well-known tools of real space theories of chemical bonding. Similarly, ISBEs can be partitioned into ionic and covalent contributions, and this feature adds to the chemical appeal of the procedure. All the energetic quantities examined are observable and amenable, in principle, to experimental determination. Several systems, exemplifying the role of each energetic term herein presented are used to show the power of the approach. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails

    Czech Academy of Sciences Publication Activity Database

    Dobeš, Petr; Řezáč, Jan; Fanfrlík, Jindřich; Otyepka, M.; Hobza, Pavel

    2011-01-01

    Roč. 115, č. 26 (2011), s. 8581-8589 ISSN 1520-6106 R&D Projects: GA MŠk LC512; GA ČR GAP208/11/0295 Grant - others:European Social Fund(XE) CZ.1.05/2.1.00/03.0058 Institutional research plan: CEZ:AV0Z40550506 Keywords : PM6-DH2X * halogen bonding * scoring Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.696, year: 2011

  6. Relationships for the impact sensitivities of energetic C-nitro compounds based on bond dissociation energy.

    Science.gov (United States)

    Li, Jinshan

    2010-02-18

    The ZPE-corrected C-NO(2) bond dissociation energies (BDEs(ZPE)) of a series of model C-nitro compounds and 26 energetic C-nitro compounds have been calculated using density functional theory methods. Computed results show that for C-nitro compounds the UB3LYP calculated BDE(ZPE) is less than the UB3P86 using the 6-31G** basis set, and the UB3P86 BDE(ZPE) changes slightly with the basis set varying from 6-31G** to 6-31++G**. For the series of model C-nitro compounds with different chemical skeletons, it is drawn from NBO analysis that the order of BDE(ZPE) is not only in line with that of the NAO bond order but also with that of the energy gap between C-NO(2) bonding and antibonding orbitals. It is found that for the energetic C-nitro compounds whose drop energies (Es(dr)) are below 24.5 J a good linear correlation exists between E(dr) and BDE(ZPE), implying that these compounds ignite through the C-NO(2) dissociation mechanism. After excluding the so-called trinitrotoluene mechanism compounds, a polynomial correlation of ln(E(dr)) with the BDE(ZPE) calculated at density functional theory levels has been established successfully for the 18 C-NO(2) dissociation energetic C-nitro compounds.

  7. Structure, bonding and energetics of N-heterocyclic carbene (NHC ...

    Indian Academy of Sciences (India)

    ... of Science Education and Research (NISER), Bhubaneswar, 751 005 India .... out with Gaussian software with the default conver- .... with Multiwfn software.67 The FBO bond order has ... free energy ( G) of bond dissociation are given in.

  8. Energetically Modified Cement (EMC) - Performance Mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Ronin, Vladimir; Elfgren, Lennart [Luleaa Univ. of Technology (Sweden). Centre for High Performance Cement

    2003-03-01

    Energetically Modified Cements, EMC, made of intensively milled cement (50%) and fillers (50%) of quartz or fly ash have been compared to blends of Ordinary Portland Cement, OPC, and fillers. The EMCs have better properties than other blends and are comparable to unblended OPC. This remarkable fact can probably be explained as follows. The grinding process reduces the size of both cement grains and fillers. This combined with the creation of micro defects gives the ground cement a very high degree of hydration. The increased early hydration and a better distribution of hydration products results in an extensive pore size refinement of the hardened binder. This pore size refinement leads to a favorably reduced permeability and diffusivity and very good mechanical properties.

  9. Real time in-situ sensing of damage evolution in nanocomposite bonded surrogate energetic materials

    Science.gov (United States)

    Sengezer, Engin C.; Seidel, Gary D.

    2016-04-01

    The current work aims to explore the potential for in-situ structural health monitoring in polymer bonded energetic materials through the introduction of carbon nanotubes (CNTs) into the binder phase as a means to establish a significant piezoresistive response through the resulting nanocomposite binder. The experimental effort herein is focused towards electro-mechanical characterization of surrogate materials in place of actual energetic (explosive) materials in order to provide proof of concept for the strain and damage sensing. The electrical conductivity and the piezoresistive behavior of samples containing randomly oriented MWCNTs introduced into the epoxy (EPON 862) binder of 70 wt% ammonium perchlorate-epoxy hybrid composites are quantitatively and qualitatively evaluated. Brittle failure going through linear elastic behavior, formation of microcracks leading to reduction in composite load carrying capacity and finally macrocracks resulting in eventual failure are observed in the mechanical response of MWNT-ammonium perchlorateepoxy hybrid composites. Incorporating MWNTs into local polymer binder improves the effective stiffness about 40% compared to neat ammonium perchlorate-polymer samples. The real time in-situ relative change in resistance for MWNT hybrid composites was detected with the applied strains through piezoresistive response.

  10. Mechanisms and energetics of surface atomic processes

    International Nuclear Information System (INIS)

    Tsong, T.T.

    1991-01-01

    The energies involved in various surface atomic processes such as surface diffusion, the binding of small atomic clusters on the surface, the interaction between two adsorbed atoms, the dissociation of an atom from a small cluster or from a surface layer, the binding of kink size atoms or atoms at different adsorption sites to the surface etc., can be derived from an analysis of atomically resolved field ion microscope images and a kinetic energy measurement of low temperature field desorbed ions using the time-of-flight atom-probe field ion microscope. These energies can be used to compare with theories and to understand the transport of atoms on the surface in atomic reconstructions, epitaxial growth of surface layers and crystal growth, adsorption layer superstructure formation, and also why an atomic ordering or atomic reconstruction at the surface is energetically favored. Mechanisms of some of the surface atomic processes are also clarified from these quantitative, atomic resolution studies. In this paper work in this area is bris briefly reviewed

  11. Cold pressure welding - the mechanisms governing bonding

    DEFF Research Database (Denmark)

    Bay, Niels

    1979-01-01

    Investigations of the bonding surface in scanning electron microscope after fracture confirm the mechanisms of bond formation in cold pressure welding to be: fracture of work-hardened surface layer, surface expansion increasing the area of virgin surface, extrusion of virgin material through cracks...... of the original surface layer, and establishment of real contact and bonding between virgin material. This implies that normal pressure as well as surface expansion are basic parameters governing the bond strength. Experimental investigations of pressure welding Al-Al under plane strain compression in a specially...

  12. Generalized bond percolation and statistical mechanics

    International Nuclear Information System (INIS)

    Tsallis, C.

    1978-05-01

    A generalization of traditional bond percolation is performed, in the sens that bonds have now the possibility of partially transmitting the information (a fact which leads to the concept of 'fidelity' of the bond), and also in the sens that, besides the normal tendency to equiprobability, the bonds are allowed to substantially change the information. Furthermore the fidelity is allowed, to become an aleatory variable, and the operational rules concerning the associated distribution laws are determined. Thermally quenched random bonds and the whole body of Statistical Mechanics become particular cases of this formalism, which is in general adapted to the treatment of all problems whose main characteristic is to preserve a part of the information through a long path or array (critical phenomena, regime changements, thermal random models, etc). Operationally it provides a quick method for the calculation of the equivalent probability of complex clusters within the traditional bond percolation problem [pt

  13. Mechanics of wafer bonding: Effect of clamping

    Science.gov (United States)

    Turner, K. T.; Thouless, M. D.; Spearing, S. M.

    2004-01-01

    A mechanics-based model is developed to examine the effects of clamping during wafer bonding processes. The model provides closed-form expressions that relate the initial geometry and elastic properties of the wafers to the final shape of the bonded pair and the strain energy release rate at the interface for two different clamping configurations. The results demonstrate that the curvature of bonded pairs may be controlled through the use of specific clamping arrangements during the bonding process. Furthermore, it is demonstrated that the strain energy release rate depends on the clamping configuration and that using applied loads usually leads to an undesirable increase in the strain energy release rate. The results are discussed in detail and implications for process development and bonding tool design are highlighted.

  14. Visualized Bond Scission in Mechanically Activated Polymers

    Institute of Scientific and Technical Information of China (English)

    Yuan Yuan; Yu-lan Chen

    2017-01-01

    Visualization and quantitative evaluation of covalent bond scission in polymeric materials are critical in understanding their failure mechanisms and improving the toughness and reliability of the materials.Mechano-responsive polymers with the ability of molecular-level transduction of force into chromism and luminescence have evoked major interest and experienced significant progress.In the current review,we highlight the recent achievements in covalent mechanochromic and mechanoluminescent polymers,leading to a bridge between macroscopic mechanical properties and microscopic bond scission events.After a general introduction concerning polymer mechanochemistry,various examples that illustrate the strategies of design and incorporation of functional and weak covalent bonds in polymers were presented,the mechanisms underlying the optical phenomenon were introduced and their potential applications as stress sensors were discussed.This review concludes with a comment on the opportunities and challenges of the field.

  15. CEMENT BONDED COMPOSITES – A MECHANICAL REVIEW

    Directory of Open Access Journals (Sweden)

    Stephan Frybort

    2008-05-01

    Full Text Available Over the last years promising cement bonded wood composites for structural purposes have evolved. Durability, toughness, high dimen-sional stability, resistance against environmental influences such as biodegradation or weathering but also availability of the raw material as well as economic factors are features which can make cement-bonded composites superior to conventionally bonded composites. This paper reviews the relationship of diverse parameters, including density and particle size on mechanical and physical properties of cement bonded composites, based on published sources from the last 60 years. For general and recent information about bonding mechanisms, compatibility and setting problems, determination and improvement of compatibility, the used raw materials as well as accelerators are discussed. The main part deals with failure mechanisms in connection with several production parameters. Furthermore, the influence of particle size and geometry, orientation of the particles, cement-wood ratio and the effect of accelerators and treatment of the particles on modulus of elasticity, modulus of rupture as well as thickness swelling are discussed.

  16. Mechanisms of Stochastic Diffusion of Energetic Ions in Spherical Tori

    Energy Technology Data Exchange (ETDEWEB)

    Ya.I. Kolesnichenko; R.B. White; Yu.V. Yakovenko

    2001-01-18

    Stochastic diffusion of the energetic ions in spherical tori is considered. The following issues are addressed: (I) Goldston-White-Boozer diffusion in a rippled field; (ii) cyclotron-resonance-induced diffusion caused by the ripple; (iii) effects of non-conservation of the magnetic moment in an axisymmetric field. It is found that the stochastic diffusion in spherical tori with a weak magnetic field has a number of peculiarities in comparison with conventional tokamaks; in particular, it is characterized by an increased role of mechanisms associated with non-conservation of the particle magnetic moment. It is concluded that in current experiments on National Spherical Torus eXperiment (NSTX) the stochastic diffusion does not have a considerable influence on the confinement of energetic ions.

  17. Interatomic forces and bonding mechanisms in MgO clusters

    International Nuclear Information System (INIS)

    Wright, N.F.; Painter, G.S.

    1990-01-01

    We report results from a first-principles local spin density quantum mechanical study of the energetics and elastic properties of a series of magnesium-oxygen clusters of various morphologies. The role of quantum effects, e.g. covalency, in the bonding character of diatomic MgO is determined by comparison of classical and quantum restoring force curves. The dependence of binding properties on geometry and metal to oxygen ratio is determined by comparison of binding energy curves for a series of clusters. Results show that while gross features of the binding curves may be represented by simple interatomic potentials, details require the many body corrections of a full quantum treatment. 6 refs., 5 figs

  18. A theoretical study of molecular structure, optical properties and bond activation of energetic compound FOX-7 under intense electric fields

    Science.gov (United States)

    Tao, Zhiqiang; Wang, Xin; Wei, Yuan; Lv, Li; Wu, Deyin; Yang, Mingli

    2017-02-01

    Molecular structure, vibrational and electronic absorption spectra, chemical reactivity of energetic compound FOX-7, one of the most widely used explosives, were studied computationally in presence of an electrostatic field of 0.01-0.05 a.u. The Csbnd N bond, which usually triggers the decomposition of FOX-7, is shortened/elongated under a parallel/antiparallel field. The Csbnd N bond activation energy varies with the external electric field, decreasing remarkably with the field strength in regardless of the field direction. This is attributed to two aspects: the bond weakening by the field parallel to the Csbnd N bond and the stabilization effect on the transition-state structure by the field antiparallel to the bond. The variations in the structure and property of FOX-7 under the electric fields were further analyzed with its distributional polarizability, which is dependent on the charge transfer characteristics through the Csbnd N bond.

  19. Characteristics of the wood adhesion bonding mechanism using hydroxymethyl resorcinol

    Science.gov (United States)

    Douglas J. Gardner; Charles E. Frazier; Alfred W. Christiansen

    2006-01-01

    A recent collaborative effort among the U.S. Forest Products Laboratory, Virginia Tech, and the University of Maine has explored the possible bonding mechanisms contributing to durable wood adhesive bonding using hydroxymethyl resorcinol (HMR) surface treatment. Current adhesive bonding mechanisms include: mechanical interlocking, electronic or electrostatic theory,...

  20. Drift mechanism for energetic charged particles at shocks

    International Nuclear Information System (INIS)

    Webb, G.M.; Axford, W.I.; Terasawa, T.

    1983-01-01

    The energy changes of energetic charged particles at a plane shock due to the so-called drift mechanism are analyzed by using the ''adiabatic treatment.'' The analysis shows that for a fast MHD shock, particles lose energy owing to acceleration (curvature) drift in the magnetic field at the shock with the drift velocity being antiparallel to the electric field, and they gain energy owing to gradient drift parallel to the electric field. It is shown that particles with pitch angles aligned along the magnetic field which pass through the shock tend to lose energy owing to acceleration drift, whereas particles with pitch angles nonaligned to the magnetic field gain energy owing to gradient drift. Particles that are reflected by the shock always gain energy. Slow-mode shocks may be similarly analyzed, but in this case curvature drifts give rise to particle energy gains, and gradient drifts result in particle energy losses

  1. Acceleration mechanisms for energetic particles in the earth's magnetosphere

    International Nuclear Information System (INIS)

    Schiferl, S.; Fan, C.Y.; Hsieh, K.C.; Erickson, K.N.; Gloeckler, G.; Hovestadt, D.

    1982-01-01

    By analyzing data on energetic particle fluxes measured simultaneously with detector systems on several earth satellites, we searched for signatures of different acceleration mechanisms for these particles. One of the samples is an event observed on ATS-6 and IMP-7. IMP-7 was in the dusk quarter at 38 Rsub(E) while ATS-6 was located at local midnight at a distance of 6.6 Rsub(E). Although the flux variations as observed on the two spacecraft both showed 1.5 min. periodicity, there was a 40-second time lag with IMP-7 behind. The results indicate that the particles are accelerated by magnetic field line annihilation, with the ''x-point'' located at approximately 10 Rsub(E)

  2. A multivariate relationship for the impact sensitivities of energetic N-nitrocompounds based on bond dissociation energy.

    Science.gov (United States)

    Li, Jinshan

    2010-02-15

    The ZPE-corrected N-NO(2) bond dissociation energies (BDEs(ZPE)) of a series of model N-nitrocompounds and typical energetic N-nitrocompounds have been calculated using density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDE(ZPE) is similar to the B3PW91 but is less than the UB3P86 and that for both UB3P86 and UB3PW91 methods the 6-31G(**) calculated BDE(ZPE) is close to the 6-31++G(**). For the series of model N-nitrocompounds it is drawn from the NBO analysis that at the UB3LYP/6-31G(**) level the order of BDE(ZPE) is not only in line with that of bond order but also with that of the energy gap between N-NO(2) bond and antibond orbitals. For the typical energetic N-nitrocompounds the impact sensitivity is strongly related to the BDE(ZPE) indeed, and based on the BDEs(ZPE) calculated at different density functional theory levels this work has established a good multivariate correlation of impact sensitivity with molecular parameters, which provides a method to address the sensitivity problem.

  3. Energetic and Spatial Bonding Properties from Angular Distributions of Ultraviolet Photoelectrons: Application to the GaAs(110) Surface

    International Nuclear Information System (INIS)

    Fadley, C.S.; Fadley, C.S.; Van Hove, M.A.

    1997-01-01

    Angle-resolved ultraviolet photoemission spectra are interpreted by combining the energetics and spatial properties of the contributing states. One-step calculations are in excellent agreement with new azimuthal experimental data for GaAs(110). Strong variations caused by the dispersion of the surface bands permit an accurate mapping of the electronic structure. The delocalization of the valence states is discussed analogous to photoelectron diffraction. The spatial origin of the electrons is determined, and found to be strongly energy dependent, with uv excitation probing the bonding region. copyright 1997 The American Physical Society

  4. Wire bond degradation under thermo- and pure mechanical loading

    DEFF Research Database (Denmark)

    Pedersen, Kristian Bonderup; Nielsen, Dennis Achton; Czerny, Bernhard

    2017-01-01

    This paper presents a fundamental study on degradation of heavy Al bond wires typically used in high power modules. Customized samples are designed to only consist of Al bond wires on standard Si diodes. These samples are subjected to pure mechanical and passive thermal cycling to investigate...

  5. Structural and Energetic Impact of Non-Natural 7-Deaza-8-Azaadenine and its 7-Substituted Derivatives on H-Bonding Potential with Uracil in RNA Molecules

    KAUST Repository

    Chawla, Mohit; Credendino, Raffaele; Oliva, Romina; Cavallo, Luigi

    2015-01-01

    Non-natural (synthetic) nucleobases, including 7-ethynyl- and 7-triazolyl-8-aza-7-deazaadenosine, have been introduced in RNA molecules for targeted applications, and have been characterized experimentally. However, no theoretical characterization of the impact of these modifications on the structure and energetics of the corresponding H-bonded base pair is available. To fill this gap, we performed quantum mechanics calculations, starting with the analysis of the impact of the 8-aza-7-deaza modification of the adenosine skeleton, and we moved then to analyze the impact of the specific substituents on the modified 8-aza-7-deazaadenosine. Our analysis indicates that, despite of these severe structural modifications, the H-bonding properties of the modified base pair gratifyingly replicate those of the unmodified base pair. Similar behavior is predicted when the same skeleton modifications are applied to guanosine when paired to cytosine. To stress further the H-bonding pairing in the modified adenosine-uracil base pair, we explored the impact of strong electron donor and electron withdrawing substituents on the C7 position. Also in this case we found minimal impact on the base pair geometry and energy, confirming the validity of this modification strategy to functionalize RNAs without perturbing its stability and biological functionality.

  6. Structural and Energetic Impact of Non-Natural 7-Deaza-8-Azaadenine and its 7-Substituted Derivatives on H-Bonding Potential with Uracil in RNA Molecules

    KAUST Repository

    Chawla, Mohit

    2015-09-21

    Non-natural (synthetic) nucleobases, including 7-ethynyl- and 7-triazolyl-8-aza-7-deazaadenosine, have been introduced in RNA molecules for targeted applications, and have been characterized experimentally. However, no theoretical characterization of the impact of these modifications on the structure and energetics of the corresponding H-bonded base pair is available. To fill this gap, we performed quantum mechanics calculations, starting with the analysis of the impact of the 8-aza-7-deaza modification of the adenosine skeleton, and we moved then to analyze the impact of the specific substituents on the modified 8-aza-7-deazaadenosine. Our analysis indicates that, despite of these severe structural modifications, the H-bonding properties of the modified base pair gratifyingly replicate those of the unmodified base pair. Similar behavior is predicted when the same skeleton modifications are applied to guanosine when paired to cytosine. To stress further the H-bonding pairing in the modified adenosine-uracil base pair, we explored the impact of strong electron donor and electron withdrawing substituents on the C7 position. Also in this case we found minimal impact on the base pair geometry and energy, confirming the validity of this modification strategy to functionalize RNAs without perturbing its stability and biological functionality.

  7. Physical mechanisms of Cu-Cu wafer bonding

    International Nuclear Information System (INIS)

    Rebhan, B.

    2014-01-01

    Modern manufacturing processes of complex integrated semiconductor devices are based on wafer-level manufacturing of components which are subsequently interconnected. When compared with classical monolithic bi-dimensional integrated circuits (2D ICs), the new approach of three-dimensional integrated circuits (3D ICs) exhibits significant benefits in terms of signal propagation delay and power consumption due to the reduced metal interconnection length and allows high integration levels with reduced form factor. Metal thermo-compression bonding is a process suitable for 3D interconnects applications at wafer level, which facilitates the electrical and mechanical connection of two wafers even processed in different technologies, such as complementary metal oxide semiconductor (CMOS) and microelectromechanical systems (MEMS). Due to its high electrical conductivity, copper is a very attractive material for electrical interconnects. For Cu-Cu wafer bonding the process requires typically bonding for around 1 h at 400°C and high contact pressure applied during bonding. Temperature reduction below such values is required in order to solve issues regarding (i) throughput in the wafer bonder, (ii) wafer-to-wafer misalignment after bonding and (iii) to minimise thermo-mechanical stresses or device degradation. The aim of this work was to study the physical mechanisms of Cu-Cu bonding and based on this study to further optimise the bonding process for low temperatures. The critical sample parameters (roughness, oxide, crystallinity) were identified using selected analytical techniques and correlated with the characteristics of the bonded Cu-Cu interfaces. Based on the results of this study the impact of several materials and process specifications on the bonding result were theoretically defined and experimentally proven. These fundamental findings subsequently facilitated low temperature (LT) metal thermo-compression Cu-Cu wafer bonding and even room temperature direct

  8. Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts

    KAUST Repository

    Falivene, Laura; Poater, Albert; Cazin, Catherine S J; Slugovc, Christian; Cavallo, Luigi

    2013-01-01

    A DFT analysis of the strength of the Ru-halide bond in a series of typical olefin metathesis (pre)catalysts is presented. The calculated Ru-halide bond energies span the rather broad window of 25-43 kcal mol-1. This indicates that in many systems dissociation of the Ru-halide bond is possible and is actually competitive with dissociation of the labile ligand generating the 14e active species. Consequently, formation of cationic Ru species in solution should be considered as a possible event. © 2013 The Royal Society of Chemistry.

  9. Mechanical properties along interfaces of bonded structures in fusion reactors

    International Nuclear Information System (INIS)

    Hassan, M.H.; Kulcinski, G.L.

    1993-01-01

    Proper assessment of the mechanical properties along interfaces of bonded structures currently used in many fusion reactor designs is essential to compare the different fabrication techniques. A Mechanical Properties Microprobe (MPM) was used to measure hardness and Young's modules along the interfaces of Be/Cu bonded structure. The MPM was able to distinguish different fabrication techniques by a direct measurement of the hardness, Young's modules, and H/E 2 which reflects the ability of deformation of the interfacial region

  10. Mechanism of bonding and debonding using surface activated bonding method with Si intermediate layer

    Science.gov (United States)

    Takeuchi, Kai; Fujino, Masahisa; Matsumoto, Yoshiie; Suga, Tadatomo

    2018-04-01

    Techniques of handling thin and fragile substrates in a high-temperature process are highly required for the fabrication of semiconductor devices including thin film transistors (TFTs). In our previous study, we proposed applying the surface activated bonding (SAB) method using Si intermediate layers to the bonding and debonding of glass substrates. The SAB method has successfully bonded glass substrates at room temperature, and the substrates have been debonded after heating at 450 °C, in which TFTs are fabricated on thin glass substrates for LC display devices. In this study, we conducted the bonding and debonding of Si and glass in order to understand the mechanism in the proposed process. Si substrates are also successfully bonded to glass substrates at room temperature and debonded after heating at 450 °C using the proposed bonding process. By the composition analysis of bonding interfaces, it is clarified that the absorbed water on the glass forms interfacial voids and cause the decrease in bond strength.

  11. Bonding mechanisms in spot welded three layer combinations

    DEFF Research Database (Denmark)

    Moghadam, Marcel; Tiedje, Niels Skat; Seyyedian Choobi, Mahsa

    2016-01-01

    this interface. It has been shown previously that such a joint can reach relatively high strength resulting in plug failure in tensileshear testing. Additional strength due to these bonding mechanisms is also obtained in common spot welds in the so-called corona band around the weld nugget.......The strength of a spot weld generally stems from fusion bonding of the metal layers, but other solid state bonding mechanisms also contribute to the overall strength. Metallographic analyses are presented to identify the phases formed near and across the weld interfaces and to identify...... the occurring bonding mechanisms. When welding a combination of three galvanized steel layers where one outer layer is a thin low-carbon steel it is a common challenge to obtain nugget penetration into the thin low-carbon steel. It therefore happens in real production that no nugget is formed across...

  12. Preliminary Breakdown: Physical Mechanisms and Potential for Energetic Emissions

    Science.gov (United States)

    Petersen, D.; Beasley, W. H.

    2014-12-01

    Observations and analysis of the preliminary breakdown phase of virgin negative cloud-to-ground (-CG) lightning strokes will be presented. Of primary interest are the physical processes responsible for the fast electric field "characteristic" pulses that are often observed during this phase. The pulse widths of characteristic pulses are shown to occur as a superposed bimodal distribution, with the short and long modes having characteristic timescales on the order of 1 microsecond and 10 microseconds, respectively. Analysis of these pulses is based on comparison with laboratory observations of long spark discharge processes and with recently acquired high-speed video observations of a single -CG event. It will be argued that the fast electric field bimodal distribution is the result of conventional discharge processes operating in an extensive strong ambient electric field environment. An important related topic will also be discussed, where it will be argued that preliminary breakdown discharges are capable of generating energetic electrons and may therefore seed relativistic electron avalanches that go on to produce pulsed energetic photon emissions.

  13. Hydrogen bond networks determine emergent mechanical and thermodynamic properties across a protein family

    Directory of Open Access Journals (Sweden)

    Dallakyan Sargis

    2008-08-01

    Full Text Available Abstract Background Gram-negative bacteria use periplasmic-binding proteins (bPBP to transport nutrients through the periplasm. Despite immense diversity within the recognized substrates, all members of the family share a common fold that includes two domains that are separated by a conserved hinge. The hinge allows the protein to cycle between open (apo and closed (ligated conformations. Conformational changes within the proteins depend on a complex interplay of mechanical and thermodynamic response, which is manifested as an increase in thermal stability and decrease of flexibility upon ligand binding. Results We use a distance constraint model (DCM to quantify the give and take between thermodynamic stability and mechanical flexibility across the bPBP family. Quantitative stability/flexibility relationships (QSFR are readily evaluated because the DCM links mechanical and thermodynamic properties. We have previously demonstrated that QSFR is moderately conserved across a mesophilic/thermophilic RNase H pair, whereas the observed variance indicated that different enthalpy-entropy mechanisms allow similar mechanical response at their respective melting temperatures. Our predictions of heat capacity and free energy show marked diversity across the bPBP family. While backbone flexibility metrics are mostly conserved, cooperativity correlation (long-range couplings also demonstrate considerable amount of variation. Upon ligand removal, heat capacity, melting point, and mechanical rigidity are, as expected, lowered. Nevertheless, significant differences are found in molecular cooperativity correlations that can be explained by the detailed nature of the hydrogen bond network. Conclusion Non-trivial mechanical and thermodynamic variation across the family is explained by differences within the underlying H-bond networks. The mechanism is simple; variation within the H-bond networks result in altered mechanical linkage properties that directly affect

  14. Investigation of the bonding strength and bonding mechanisms of SOFCs interconnector-electrode interfaces

    Czech Academy of Sciences Publication Activity Database

    Boccaccini, D. N.; Ševeček, O.; Frandsen, L. H.; Dlouhý, Ivo; Molin, S.; Cannio, M.; Hjelm, J.; Hendriksen, P. V.

    2016-01-01

    Roč. 162, č. 1 (2016), s. 250-253 ISSN 0167-577X Institutional support: RVO:68081723 Keywords : Metal-ceramic bond strength * Schwickerath crack-initiation test * SOC interfaces Subject RIV: JL - Materials Fatigue, Friction Mechanics Impact factor: 2.572, year: 2016

  15. Energetics and formation mechanism of borders between hexagonal boron nitride and graphene

    Science.gov (United States)

    Sawahata, Hisaki; Yamanaka, Ayaka; Maruyama, Mina; Okada, Susumu

    2018-06-01

    We studied the energetics of two-dimensional heterostructures consisting of hexagonal boron nitride (h-BN) and graphene with respect to the border structure and heterobond species using density functional theory. A BC heterobond is energetically preferable at the border between h-BN and graphene. We also found that the polarization at the zigzag border increases the total energy of the heterostructures. Competition between the bond formation energy and the polarization energy leads to chiral borders at which BC heterobonds are dominant. By taking the formation process of the heterostructures into account, the zigzag border with BC heterobonds is found to be preferentially synthesized from graphene edges under hydrogen-rich conditions.

  16. Short hydrogen bonds in the catalytic mechanism of serine proteases

    Directory of Open Access Journals (Sweden)

    VLADIMIR LESKOVAC

    2008-04-01

    Full Text Available The survey of crystallographic data from the Protein Data Bank for 37 structures of trypsin and other serine proteases at a resolution of 0.78–1.28 Å revealed the presence of hydrogen bonds in the active site of the enzymes, which are formed between the catalytic histidine and aspartate residues and are on average 2.7 Å long. This is the typical bond length for normal hydrogen bonds. The geometric properties of the hydrogen bonds in the active site indicate that the H atom is not centered between the heteroatoms of the catalytic histidine and aspartate residues in the active site. Taken together, these findings exclude the possibility that short “low-barrier” hydrogen bonds are formed in the ground state structure of the active sites examined in this work. Some time ago, it was suggested by Cleland that the “low-barrier hydrogen bond” hypothesis is operative in the catalytic mechanism of serine proteases, and requires the presence of short hydrogen bonds around 2.4 Å long in the active site, with the H atom centered between the catalytic heteroatoms. The conclusions drawn from this work do not exclude the validity of the “low-barrier hydrogen bond” hypothesis at all, but they merely do not support it in this particular case, with this particular class of enzymes.

  17. Physical mechanisms of copper-copper wafer bonding

    International Nuclear Information System (INIS)

    Rebhan, B.; Hingerl, K.

    2015-01-01

    The study of the physical mechanisms driving Cu-Cu wafer bonding allowed for reducing the bonding temperatures below 200 °C. Metal thermo-compression Cu-Cu wafer bonding results obtained at such low temperatures are very encouraging and suggest that the process is possible even at room temperature if some boundary conditions are fulfilled. Sputtered (PVD) and electroplated Cu thin layers were investigated, and the analysis of both metallization techniques demonstrated the importance of decreasing Cu surface roughness. For an equal surface roughness, the bonding temperature of PVD Cu wafers could be even further reduced due to the favorable microstructure. Their smaller grain size enhances the length of the grain boundaries (observed on the surface prior bonding), acting as efficient mass transfer channels across the interface, and hence the grains are able to grow over the initial bonding interface. Due to the higher concentration of random high-angle grain boundaries, this effect is intensified. The model presented is explaining the microstructural changes based on atomic migration, taking into account that the reduction of the grain boundary area is the major driving force to reduce the Gibbs free energy, and predicts the subsequent microstructure evolution (grain growth) during thermal annealing

  18. 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

  19. 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

  20. The Influences of Overlap Length, Bond Line Thickness and Pretreatmant on the Mechanical Properties of Adhesives : Focussing on Bonding Glass

    NARCIS (Netherlands)

    Vervloed, J.; Kwakernaak, A.; Poulis, H.

    2008-01-01

    This paper focuses on the influences of overlap length, bond line thickness and pretreatment on the mechanical properties of adhesive bonds. In order to determine the bond strength, lap shear tests were performed. The researched adhesives are a 2 component epoxy and MS polymer. The smallest overlap

  1. Structures, Bonding, and Energetics of Potential Triatomic Circumstellar Molecules Containing Group 15 and 16 Elements.

    Science.gov (United States)

    Turner, Walter E; Agarwal, Jay; Schaefer, Henry F

    2015-12-03

    The recent discovery of PN in the oxygen-rich shell of the supergiant star VY Canis Majoris points to the formation of several triatomic molecules involving oxygen, nitrogen, and phosphorus; these are also intriguing targets for main-group synthetic inorganic chemistry. In this research, high-level ab initio electronic structure computations were conducted on the potential circumstellar molecule OPN and several of its heavier group 15 and 16 congeners (SPN, SePN, TePN, OPP, OPAs, and OPSb). For each congener, four isomers were examined. Optimized geometries were obtained with coupled cluster theory [CCSD(T)] using large Dunning basis sets [aug-cc-pVQZ, aug-cc-pV(Q+d)Z, and aug-cc-pVQZ-PP], and relative energies were determined at the complete basis set limit of CCSDT(Q) from focal point analyses. The linear phosphorus-centered molecules were consistently the lowest in energy of the group 15 congeners by at least 6 kcal mol(-1), resulting from double-triple and single-double bond resonances within the molecule. The linear nitrogen-centered molecules were consistently the lowest in energy of the group 16 congeners by at least 5 kcal mol(-1), due to the electronegative central nitrogen atom encouraging electron delocalization throughout the molecule. For OPN, OPP, and SPN, anharmonic vibrational frequencies and vibrationally corrected rotational constants are predicted; good agreement with available experimental data is observed.

  2. Mechanics and energetics in tool manufacture and use: a synthetic approach

    Science.gov (United States)

    Wang, Liyu; Brodbeck, Luzius; Iida, Fumiya

    2014-01-01

    Tool manufacture and use are observed not only in humans but also in other animals such as mammals, birds and insects. Manufactured tools are used for biomechanical functions such as effective control of fluids and small solid objects and extension of reaching. These tools are passive and used with gravity and the animal users' own energy. From the perspective of evolutionary biology, manufactured tools are extended phenotypes of the genes of the animal and exhibit phenotypic plasticity. This incurs energetic cost of manufacture as compared to the case with a fixed tool. This paper studies mechanics and energetics aspects of tool manufacture and use in non-human beings. Firstly, it investigates possible mechanical mechanisms of the use of passive manufactured tools. Secondly, it formulates the energetic cost of manufacture and analyses when phenotypic plasticity benefits an animal tool maker and user. We take a synthetic approach and use a controlled physical model, i.e. a robot arm. The robot is capable of additively manufacturing scoop and gripper structures from thermoplastic adhesives to pick and place fluid and solid objects, mimicking primates and birds manufacturing tools for a similar function. We evaluate the effectiveness of tool use in pick-and-place and explain the mechanism for gripper tools picking up solid objects with a solid-mechanics model. We propose a way to formulate the energetic cost of tool manufacture that includes modes of addition and reshaping, and use it to analyse the case of scoop tools. Experiment results show that with a single motor trajectory, the robot was able to effectively pick and place water, rice grains, a pebble and a plastic box with a scoop tool or gripper tools that were manufactured by itself. They also show that by changing the dimension of scoop tools, the energetic cost of tool manufacture and use could be reduced. The work should also be interesting for engineers to design adaptive machines. PMID:25209405

  3. The determinants of bond angle variability in protein/peptide backbones: A comprehensive statistical/quantum mechanics analysis.

    Science.gov (United States)

    Improta, Roberto; Vitagliano, Luigi; Esposito, Luciana

    2015-11-01

    The elucidation of the mutual influence between peptide bond geometry and local conformation has important implications for protein structure refinement, validation, and prediction. To gain insights into the structural determinants and the energetic contributions associated with protein/peptide backbone plasticity, we here report an extensive analysis of the variability of the peptide bond angles by combining statistical analyses of protein structures and quantum mechanics calculations on small model peptide systems. Our analyses demonstrate that all the backbone bond angles strongly depend on the peptide conformation and unveil the existence of regular trends as function of ψ and/or φ. The excellent agreement of the quantum mechanics calculations with the statistical surveys of protein structures validates the computational scheme here employed and demonstrates that the valence geometry of protein/peptide backbone is primarily dictated by local interactions. Notably, for the first time we show that the position of the H(α) hydrogen atom, which is an important parameter in NMR structural studies, is also dependent on the local conformation. Most of the trends observed may be satisfactorily explained by invoking steric repulsive interactions; in some specific cases the valence bond variability is also influenced by hydrogen-bond like interactions. Moreover, we can provide a reliable estimate of the energies involved in the interplay between geometry and conformations. © 2015 Wiley Periodicals, Inc.

  4. Development of HIP bonding procedure and mechanical properties of HIP bonded joints for reduced activation ferritic steel F-82H

    International Nuclear Information System (INIS)

    Oda, Masahiro; Kurasawa, Toshimasa; Kuroda, Toshimasa; Hatano, Toshihisa; Takatsu, Hideyuki

    1997-03-01

    Structural materials of blanket components in fusion DEMO reactors will receive a neutron wall load more than 3-5MW/m 2 as well as exposed by surface heat flux more than 0.5MW/m 2 . A reduced activation ferritic steel F-82H has been developed by JAERI in collaboration with NKK from viewpoints of resistance for high temperature and neutron loads and lower radioactivity. This study intends to obtain basic performance of F-82H to establish the fabrication procedure of the first wall and blanket box by using Hot Isostatic Pressing (HIP) bonding. Before HIP bonding tests, effects of heat treatment temperature and surface roughness on mechanical properties of joints were investigated in the heat treatment tests and diffusion bonding tests, respectively. From these results, the optimum HIP bonding conditions and the post heat treatment were selected. Using these conditions, the HIP bonding tests were carried out to evaluate HIP bondability and to obtain mechanical properties of the joints. Sufficient HIP bonding performance was obtained under the temperature of 1040degC, the compressive stress of 150MPa, the holding time of 2h, and the surface roughness ∼μ m. Mechanical properties of HIP bonded joints with these conditions were similar to those of as-received base metal. An oxide formation on the surface to be bonded would need to be avoided for sufficient bonding. The bonding ratio, Charpy impact value and fatigue performance of the joints strongly depended on the HIP conditions, especially temperature, while micro-structure, Vickers hardness and tensile properties had little dependence on the HIP temperature. The surface roughness strongly affected the bonding ratio and would be required to be in the level of a few μ m. In the HIP bonding test of the welded material, the once-melted surface could be jointed by the HIP bonding under the above-mentioned procedure. (J.P.N.)

  5. Mechanics and energetics in tool manufacture and use: a synthetic approach.

    Science.gov (United States)

    Wang, Liyu; Brodbeck, Luzius; Iida, Fumiya

    2014-11-06

    Tool manufacture and use are observed not only in humans but also in other animals such as mammals, birds and insects. Manufactured tools are used for biomechanical functions such as effective control of fluids and small solid objects and extension of reaching. These tools are passive and used with gravity and the animal users' own energy. From the perspective of evolutionary biology, manufactured tools are extended phenotypes of the genes of the animal and exhibit phenotypic plasticity. This incurs energetic cost of manufacture as compared to the case with a fixed tool. This paper studies mechanics and energetics aspects of tool manufacture and use in non-human beings. Firstly, it investigates possible mechanical mechanisms of the use of passive manufactured tools. Secondly, it formulates the energetic cost of manufacture and analyses when phenotypic plasticity benefits an animal tool maker and user. We take a synthetic approach and use a controlled physical model, i.e. a robot arm. The robot is capable of additively manufacturing scoop and gripper structures from thermoplastic adhesives to pick and place fluid and solid objects, mimicking primates and birds manufacturing tools for a similar function. We evaluate the effectiveness of tool use in pick-and-place and explain the mechanism for gripper tools picking up solid objects with a solid-mechanics model. We propose a way to formulate the energetic cost of tool manufacture that includes modes of addition and reshaping, and use it to analyse the case of scoop tools. Experiment results show that with a single motor trajectory, the robot was able to effectively pick and place water, rice grains, a pebble and a plastic box with a scoop tool or gripper tools that were manufactured by itself. They also show that by changing the dimension of scoop tools, the energetic cost of tool manufacture and use could be reduced. The work should also be interesting for engineers to design adaptive machines. © 2014 The Author

  6. Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms.

    Science.gov (United States)

    Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G

    2018-05-30

    Combined quantum mechanical and molecular mechanical (QM/MM) methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM-MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM-MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM-MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.

  7. Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

    Directory of Open Access Journals (Sweden)

    Xin-Ping Wu

    2018-05-01

    Full Text Available Combined quantum mechanical and molecular mechanical (QM/MM methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM−MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM−MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM−MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.

  8. Charge collection mechanisms in MOS/SOI transistors irradiated by energetic heavy ions

    International Nuclear Information System (INIS)

    Musseau, O.; Leray, J.L.; Ferlet, V.; Umbert, A.; Coic, Y.M.; Hesto, P.

    1991-01-01

    We have investigated with both experimental and numerical methods (Monte Carlo and drift-diffusion models) various charge collection mechanisms in NMOS/SOI transistors irradiated by single energetic heavy ions. Our physical interpretations of data emphasize the influence of various parasitic structures of the device. Two charge collection mechanisms are detailed: substrate funneling in buried MOS capacitor and latching of the parasitic bipolar transistor. Based on carrier transport and charge collection, the sensitivity of future scaled down CMOS/SOI technologies is finally discussed

  9. A quantitative relationship for the shock sensitivities of energetic compounds based on X-NO(2) (X=C, N, O) bond dissociation energy.

    Science.gov (United States)

    Li, Jinshan

    2010-08-15

    The ZPE-corrected X-NO(2) (X=C, N, O) bond dissociation energies (BDEs(ZPE)) of 11 energetic nitrocompounds of different types have been calculated employing density functional theory methods. Computed results show that using the 6-31G** basis set the UB3LYP calculated BDE(ZPE) is less than the UB3P86. For these typical energetic nitrocompounds the shock-initiated pressure (P(98)) is strongly related to the BDE(ZPE) indeed, and a polynomial correlation of ln(P(98)) with the BDE(ZPE) has been established successfully at different density functional theory levels, which provides a method to address the shock sensitivity problem. Copyright 2010 Elsevier B.V. All rights reserved.

  10. Mechanical and energetic consequences of reduced ankle plantar-flexion in human walking

    OpenAIRE

    Huang, Tzu-wei P.; Shorter, Kenneth A.; Adamczyk, Peter G.; Kuo, Arthur D.

    2015-01-01

    The human ankle produces a large burst of ‘push-off’ mechanical power late in the stance phase of walking, reduction of which leads to considerably poorer energy economy. It is, however, uncertain whether the energetic penalty results from poorer efficiency when the other leg joints substitute for the ankle's push-off work, or from a higher overall demand for work due to some fundamental feature of push-off. Here, we show that greater metabolic energy expenditure is indeed explained by a grea...

  11. Statistical mechanics of high-density bond percolation

    Science.gov (United States)

    Timonin, P. N.

    2018-05-01

    High-density (HD) percolation describes the percolation of specific κ -clusters, which are the compact sets of sites each connected to κ nearest filled sites at least. It takes place in the classical patterns of independently distributed sites or bonds in which the ordinary percolation transition also exists. Hence, the study of series of κ -type HD percolations amounts to the description of classical clusters' structure for which κ -clusters constitute κ -cores nested one into another. Such data are needed for description of a number of physical, biological, and information properties of complex systems on random lattices, graphs, and networks. They range from magnetic properties of semiconductor alloys to anomalies in supercooled water and clustering in biological and social networks. Here we present the statistical mechanics approach to study HD bond percolation on an arbitrary graph. It is shown that the generating function for κ -clusters' size distribution can be obtained from the partition function of the specific q -state Potts-Ising model in the q →1 limit. Using this approach we find exact κ -clusters' size distributions for the Bethe lattice and Erdos-Renyi graph. The application of the method to Euclidean lattices is also discussed.

  12. Microstructure and bonding mechanism of Al/Ti bonded joint using Al-10Si-1Mg filler metal

    International Nuclear Information System (INIS)

    Sohn, Woong H.; Bong, Ha H.; Hong, Soon H.

    2003-01-01

    The microstructures and liquid state diffusion bonding mechanism of cp-Ti to 1050 Al using an Al-10.0wt.%Si-1.0wt.%Mg filler metal with 100 μm in thickness have been investigated at 620 deg. C under 1x10 -4 Torr. The effects of bonding process parameters on microstructure of bonded joint have been analyzed by using an optical microscope, AES, scanning electron microscopy and EDS. The interfacial bond strength of Al/Ti bonded joints was measured by the single lap shear test. The results show that the bonding at the interface between Al and filler metal proceeds by wetting the Al with molten filler metal, and followed by removal of oxide layer on surface of Al. The interface between Al and filler metal moved during the isothermal solidification of filler metal by the diffusion of Si from filler metal into Al layer. The interface between Al and filler metal became curved in shape with increasing bonding time due to capillary force at grain boundaries. The bonding at the interface between Ti and filler metal proceeds by the formation of two different intermetallic compound layers, identified as Al 5 Si 12 Ti 7 and Al 12 Si 3 Ti 5 , followed by the growth of the intermetallic compound layers. The interfacial bond strength at Al/Ti joint increased with increasing bonding time up to 25 min at 620 deg. C. However, the interfacial bond strength of Al/Ti joint decreased after bonding time of 25 min at 620 deg. C due to formation of cavities in Al near Al/intermetallic interfaces

  13. Experimental verification of the energetic model of the dry mechanical reclamation process

    Directory of Open Access Journals (Sweden)

    R. Dańko

    2008-04-01

    Full Text Available The experimental results of the dry mechanical reclamation process, which constituted the bases for the verification of the energetic model of this process, developed by the author on the grounds of the Rittinger’s deterministic hypothesis of the crushing process, are presented in the paper. Used foundry sands with bentonite, with water-glass from the floster technology and used sands with furan FL 105 resin were used in the reclamation tests. In the mechanical and mechanical-cryogenic reclamation a wide range of time variations and reclamation conditions influencing intensity of the reclamation process – covering all possible parameters used in industrial devices - were applied. The developed theoretical model constitutes a new tool allowing selecting optimal times for the reclamation treatment of the given spent foundry sand at the assumed process intensity realized in rotor reclaimers - with leaves or rods as grinding elements mounted horizontally on the rotor axis.

  14. Soil Penetration Rates by Earthworms and Plant Roots- Mechanical and Energetic Considerations

    Science.gov (United States)

    Ruiz, Siul; Schymanski, Stan; Or, Dani

    2016-04-01

    We analyze the implications of different soil burrowing rates by earthworms and growing plant roots using mechanical models that consider soil rheological properties. We estimate the energetic requirements for soil elasto-viscoplastic displacement at different rates for similar burrows and water contents. In the core of the mechanical model is a transient cavity expansion into viscoplastic wet soil that mimic an earthworm or root tip cone-like penetration and subsequent cavity expansion due to pressurized earthworm hydrostatic skeleton or root radial growth. Soil matrix viscoplatic considerations enable separation of the respective energetic requirements for earthworms penetrating at 2 μm/s relative to plant roots growing at 0.2 μm/s . Typical mechanical and viscous parameters are obtained inversely for soils under different fixed water contents utilizing custom miniaturized cone penetrometers at different fixed penetration rates (1 to 1000 μm/s). Experimental results determine critical water contents where soil exhibits pronounced viscoplatic behavior (close to saturation), bellow which the soil strength limits earthworms activity and fracture propagation by expanding plant roots becomes the favorable mechanical mode. The soil mechanical parameters in conjunction with earthworm and plant root physiological pressure limitations (200 kPa and 2000 kPa respectively) enable delineation of the role of soil saturation in regulating biotic penetration rates for different soil types under different moisture contents. Furthermore, this study provides a quantitative framework for estimating rates of energy expenditure for soil penetration, which allowed us to determine maximum earthworm population densities considering soil mechanical properties and the energy stored in soil organic matter.

  15. Excited hydrogen bonds in the molecular mechanism of muscle contraction.

    Science.gov (United States)

    Bespalova, S V; Tolpygo, K B

    1991-11-21

    The mechanism of muscle contraction is considered. The hydrolysis of an ATP molecule is assumed to produce the excitation of hydrogen bonds A--H...B between electronegative atoms A and B, which are contained in the myosin head and actin filament. This excitation energy epsilon f depends on the interatomic distance AB = R and generates the tractive force f = -delta epsilon f/delta R, that makes atoms AB approach each other. The swing of the myosin head results in macroscopic mutual displacement of actin and myosin polymers. The motion of the actin filament under the action of this force is studied. The conditions under which a considerable portion of the excitation energy converts into the potential tension energy of the actin filament are analysed, and the probability of higher muscle efficiency existence is discussed.

  16. Dynamic optimization of a biped model: Energetic walking gaits with different mechanical and gait parameters

    Directory of Open Access Journals (Sweden)

    Kang An

    2015-05-01

    Full Text Available Energy consumption is one of the problems for bipedal robots walking. For the purpose of studying the parameter effects on the design of energetic walking bipeds with strong adaptability, we use a dynamic optimization method on our new walking model to first investigate the effects of the mechanical parameters, including mass and length distribution, on the walking efficiency. Then, we study the energetic walking gait features with the combinations of walking speed and step length. Our walking model is designed upon Srinivasan’s model. Dynamic optimization is used for a free search with minimal constraints. The results show that the cost of transport of a certain gait increases with the increase in the mass and length distribution parameters, except for that the cost of transport decreases with big length distribution parameter and long step length. We can also find a corresponding range of walking speed and step length, in which the variation in one of the two parameters has no obvious effect on the cost of transport. With fixed mechanical parameters, the cost of transport increases with the increase in the walking speed. There is a speed–step length relationship for walking with minimal cost of transport. The hip torque output strategy is adjusted in two situations to meet the walking requirements.

  17. Soil Penetration by Earthworms and Plant Roots--Mechanical Energetics of Bioturbation of Compacted Soils.

    Directory of Open Access Journals (Sweden)

    Siul Ruiz

    Full Text Available We quantify mechanical processes common to soil penetration by earthworms and growing plant roots, including the energetic requirements for soil plastic displacement. The basic mechanical model considers cavity expansion into a plastic wet soil involving wedging by root tips or earthworms via cone-like penetration followed by cavity expansion due to pressurized earthworm hydroskeleton or root radial growth. The mechanical stresses and resulting soil strains determine the mechanical energy required for bioturbation under different soil hydro-mechanical conditions for a realistic range of root/earthworm geometries. Modeling results suggest that higher soil water content and reduced clay content reduce the strain energy required for soil penetration. The critical earthworm or root pressure increases with increased diameter of root or earthworm, however, results are insensitive to the cone apex (shape of the tip. The invested mechanical energy per unit length increase with increasing earthworm and plant root diameters, whereas mechanical energy per unit of displaced soil volume decreases with larger diameters. The study provides a quantitative framework for estimating energy requirements for soil penetration work done by earthworms and plant roots, and delineates intrinsic and external mechanical limits for bioturbation processes. Estimated energy requirements for earthworm biopore networks are linked to consumption of soil organic matter and suggest that earthworm populations are likely to consume a significant fraction of ecosystem net primary production to sustain their subterranean activities.

  18. Density functional theory study of the structural and bonding mechanism of molecular oxygen (O2) with C3Si

    Science.gov (United States)

    Parida, Saroj K.; Behera, C.; Sahu, Sridhar

    2018-07-01

    The investigations of pure and heteroatom doped carbon clusters have created great interest because of their enormous prospective applications in various research zones, for example, optoelectronics, semiconductors, material science, energy storage devices, astro-science and so on. In this article, the interaction of molecular oxygen (O2) with C3Si has explored within a density functional theory (DFT). Different possible types of structure for C3SiO2 have collected. Among five different kinds of structure, the structure-1a, 1A1 is more energetically stable. The nature of the bonding of O2 and C3Si, in C3SiO2 has been studied by using Bader's topological analysis of the electron charge density distribution ρ(r) , Laplacian ∇2 ρ(r) and total energy density H(r) at the bond critical points (BCPs) of the structures within the framework of the atoms in molecules theory (AIM). The bonding mechanism of O2 and C3Si in C3SiO2 prompts to the fundamental understanding of the interaction of C3Si with oxygen molecule. It is interesting to note that, two types of bonding mechanism are established in same C3SiO2 system such as (i) shared-kind interactions (ii) closed-shell interactions. From various kinds of structure, Csbnd C bonds in all structures are shown as shared-kind interactions whereas Csbnd Si, Osbnd O bonds are classified as closed-shell type interactions with a certain degree of covalent character.

  19. First-principle study on bonding mechanism of ZnO by LDA+U method

    International Nuclear Information System (INIS)

    Zhou, G.C.; Sun, L.Z.; Zhong, X.L.; Chen Xiaoshuang; Wei Lu; Wang, J.B.

    2007-01-01

    The electronic structure and the bonding mechanism of ZnO have been studied by using the Full-Potential Linear Augmented Plane Wave (FP-LAPW) method within the density-functional theory (DFT) based on LDA+U exchange correlation potential. The valence and the bonding charge density are calculated and compared with those derived from LDA and GGA to describe the bonding mechanism. The charge transfer along with the bonding process is analyzed by using the theory of Atoms in Molecules (AIM). The bonding, the topological characteristics and the p-d coupling effects on the bonding mechanism of ZnO are shown quantitatively with the critical points (CPs) along the bonding trajectory and the charge in the atomic basins. Meanwhile, the bonding characteristics for wurtzite, zinc blende and rocksalt phase of ZnO are discussed systematically in the present paper

  20. Effects of mechanical and thermal load cycling on micro tensile bond strength of clearfil SE bond to superficial dentin

    Directory of Open Access Journals (Sweden)

    Ali Reza Daneshkazemi

    2013-01-01

    Full Text Available Background: Certain studies have been conducted on the effects of mechanical and thermal load cycling on the microtensile bond strength (microTBS of composites to dentin, but the results were different. The authors therefore decided to evaluate these effects on the bonding of Clearfil SE bond to superficial dentin. Materials and Methods: Flat dentinal surface of 42 molar teeth were bonded to Filtek-Z250 resin composite by Clearfil SE bond. The teeth were randomly divided into 7 groups and exposed to different mechanical and thermal load cycling. Thermocycling was at 5-55°C and mechanical load cycling was created with a force of 125 N and 0.5 Hz. Then, the teeth were sectioned and shaped to hour glass form and subjected to microTBS testing at a speed of 0.5 mm/min. The results were statistically analyzed by computer with three-way analysis of variance and T-test at P < 0.05 significant. To evaluate the location and mode of failure, the specimens were observed under the stereomicroscope. Then, one of the specimens in each group was evaluated under Scanning Electron Microscopy (SEM for mode of failure. Results: All of the study groups had a significantly lower microTBS as compared to the control group ( P < 0.001. There was no statistically significant difference between mechanical cycling with 50K (kilo = 1000 cycles, and 50K mechanical cycles plus 1K thermal cycles. Most of the fractures in the control group were of adhesive type and this type of fracture increased after exposure to mechanical and thermal load cycling. Conclusion: Thermal and mechanical load cycling had significant negative effects on microTBS and the significant effects of mechanical load cycling started to be significant at 100K cycles.

  1. Mechanical properties of dynamic diffusion bonded joints in a mild alloy steel

    International Nuclear Information System (INIS)

    Gomez de Salazar, J. M.; Urena, A.; Menendez, M.

    2001-01-01

    Mechanical properties in Dynamic Diffusion Bonded (DDB) in a A.S.T.M. 1045 steel (=.45%C) joints were studied. The thermomechanical cycle added to the process, favours both the initial deformation stage and probably the diffusion mechanisms which participate in bond formation. (Author) 11 refs

  2. Nitrogen-tuned bonding mechanism of Li and Ti adatom embedded graphene

    International Nuclear Information System (INIS)

    Lee, Sangho; Chung, Yong-Chae

    2013-01-01

    The effects of nitrogen defects on the bonding mechanism and resultant binding energy between the metal and graphene layer were investigated using density functional theory (DFT) calculations. For the graphitic N-doped graphene, Li adatom exhibited ionic bonding character, while Ti adatom showed features of covalent bonding similar to that of pristine graphene. However, in the cases of pyridinic and pyrrolic structures, partially covalent bonding characteristic occurred around N atoms in the process of binding with metals, and this particular bond formation enhanced the bond strength of metal on the graphene layer as much as it exceeded the cohesive energy of the metal bulk. Thus, Li and Ti metals are expected to be dispersed with atomic accuracy on the pyridinic and pyrrolic N-doped graphene layers. These results demonstrate that the bonding mechanism of metal–graphene complex can change according to the type of N defect, and this also affects the binding results. - Graphical abstract: Display Omitted - Highlights: • Nitrogen defects changed the bonding mechanism between metal and graphene. • Bonding character and binding results were investigated using DFT calculations. • Covalent bonding character occurred around pyridinic and pyrrolic N-doped graphene. • Pyridinic and pyrrolic N atoms are effective for metal dispersion on the graphene

  3. Propensity of bond exchange as a window into the mechanical properties of metallic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Jiao, W.; Wang, X. L., E-mail: xlwang@um.cityu.edu.hk; Lan, S. [Department of Physics and Materials Science, City University of Hong Kong, Hong Kong (China); Pan, S. P. [College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024 (China); Lu, Z. P. [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083 (China)

    2015-02-09

    We investigated the mechanical properties of Zr-Cu-Al bulk metallic glasses, by compression experiment and molecular dynamics simulations. From the simulation, we found that the large, solvent atom, Zr, has high propensity of bond exchange compared to those of the smaller solute atoms. The difference in bond exchange is consistent with the observed disparity in mechanical behaviors: Zr-rich metallic glass exhibits low elastic modulus and large plastic strain. X-ray photoelectron spectroscopy measurements suggest that the increased propensity in bond exchange is related to the softening of Zr bonds with increasing Zr content.

  4. Linking the mechanics and energetics of hopping with elastic ankle exoskeletons.

    Science.gov (United States)

    Farris, Dominic James; Sawicki, Gregory S

    2012-12-15

    The springlike mechanics of the human leg during bouncing gaits has inspired the design of passive assistive devices that use springs to aid locomotion. The purpose of this study was to test whether a passive spring-loaded ankle exoskeleton could reduce the mechanical and energetic demands of bilateral hopping on the musculoskeletal system. Joint level kinematics and kinetics were collected with electromyographic and metabolic energy consumption data for seven participants hopping at four frequencies (2.2, 2.5, 2.8, and 3.2 Hz). Hopping was performed without an exoskeleton; with an springless exoskeleton; and with a spring-loaded exoskeleton. Spring-loaded ankle exoskeletons reduced plantar flexor muscle activity and the biological contribution to ankle joint moment (15-25%) and average positive power (20-40%). They also facilitated reductions in metabolic power (15-20%) across frequencies from 2.2 to 2.8 Hz compared with hopping with a springless exoskeleton. Reductions in metabolic power compared with hopping with no exoskeleton were restricted to hopping at 2.5 Hz only (12%). These results highlighted the importance of reducing the rate of muscular force production and work to achieve metabolic reductions. They also highlighted the importance of assisting muscles acting at the knee joint. Exoskeleton designs may need to be tuned to optimize exoskeleton mass, spring stiffness, and spring slack length to achieve greater metabolic reductions.

  5. The link between bond forfeiture and pretrial release mechanism: The case of Dallas County, Texas.

    Science.gov (United States)

    Clipper, Stephen J; Morris, Robert G; Russell-Kaplan, Amanda

    2017-01-01

    The goal of this study was to evaluate the efficacy of four pretrial jail release mechanisms (i.e., bond types) commonly used during the pretrial phase of the criminal justice process in terms of their ability to discriminate between defendants failing to appear in court (i.e., bond forfeiture). These include attorney bonds, cash bonds, commercial bail bonds, and release via a pretrial services agency. A multi-treatment propensity score matching protocol was employed to assess between-release-mechanism differences in the conditional probability of failure to appear/bond forfeiture. Data were culled from archival state justice records comprising all defendants booked into the Dallas County, Texas jail during 2008 (n = 29,416). The results suggest that defendants released via commercial bail bonds were less likely to experience failure to appear leading to the bond forfeiture process compared to equivalent defendants released via cash, attorney, and pretrial services bonds. This finding held across different offense categories. The study frames these differences within a discussion encompassing procedural variation within and between each release mechanism, thereby setting the stage for further research and dialog regarding potential justice reform.

  6. The link between bond forfeiture and pretrial release mechanism: The case of Dallas County, Texas.

    Directory of Open Access Journals (Sweden)

    Stephen J Clipper

    Full Text Available The goal of this study was to evaluate the efficacy of four pretrial jail release mechanisms (i.e., bond types commonly used during the pretrial phase of the criminal justice process in terms of their ability to discriminate between defendants failing to appear in court (i.e., bond forfeiture. These include attorney bonds, cash bonds, commercial bail bonds, and release via a pretrial services agency.A multi-treatment propensity score matching protocol was employed to assess between-release-mechanism differences in the conditional probability of failure to appear/bond forfeiture. Data were culled from archival state justice records comprising all defendants booked into the Dallas County, Texas jail during 2008 (n = 29,416.The results suggest that defendants released via commercial bail bonds were less likely to experience failure to appear leading to the bond forfeiture process compared to equivalent defendants released via cash, attorney, and pretrial services bonds. This finding held across different offense categories. The study frames these differences within a discussion encompassing procedural variation within and between each release mechanism, thereby setting the stage for further research and dialog regarding potential justice reform.

  7. X-ray photoelectron spectroscopy and paramagnetic resonance evidence for shock-induced intramolecular bond breaking in some energetic solids

    Science.gov (United States)

    Owens, F. J.; Sharma, J.

    1980-03-01

    Solid samples of 1,3,5, trinitro 1,3,5, triazacyclohexane (RDX), trinitrotoluene (TNT), and ammonium nitrate were subjected to shock pulses of strength and duration less than the threshold to cause detonation. The recovered shocked samples were studied by x-ray photoelectron spectroscopy (XPS) and electron paramagnetic resonance (EPR). The results of these measurements indicate that the shock pulse either broke or altered the internal bonds of the molecules of the solid. The results of the shock decomposition are compared with measurements of the uv and slow thermal decomposition of these materials using the same experimental techniques.

  8. Insights into the energetics and mechanism underlying the interaction of tetraethylammonium bromide with proteins

    International Nuclear Information System (INIS)

    Banerjee, Tuhina; Kishore, Nand

    2008-01-01

    Calorimetry has been employed to investigate the quantitative energetic aspects and mechanism underlying protein-tetraethylammonium bromide (TEAB) interactions. Differential scanning calorimetry and UV-Visible spectroscopy have been used to study the thermal unfolding of three proteins of different structure and function (bovine serum albumin, α-lactalbumin, and bovine pancreatic ribonuclease A). The mode of interaction has been studied by using isothermal titration calorimetry, which demonstrates the absence of appreciable specific binding of TEAB to the protein. This suggests the involvement of solvent mediated effects and, possibly weak non-specific binding. The thermal unfolding transitions were found to be calorimetrically reversible for α-lactalbumin and bovine pancreatic ribonuclease A and partially reversible in the case of bovine serum albumin. The results indicate protein destabilization promoted by the TEAB interaction. The preferential interaction parameters of TEAB with α-lactalbumin and ribonuclease A confirm that an increased interaction of the hydrophobic groups of the TEAB with that of the protein upon denaturation is responsible for the reduced thermal stability of the protein. The decrease in the thermal stability of proteins in the presence of TEAB is well supported by a red shift in the intrinsic fluorescence of these proteins leading to conformational change thereby shifting the native ↔ denatured equilibrium towards right. The forces responsible for the thermal denaturation of the proteins of different structure and function in the presence of TEAB are discussed

  9. Mechanical Properties and Decay Resistance of Hornbeam Cement Bonded Particleboards

    Directory of Open Access Journals (Sweden)

    Antonios N. Papadopoulos

    2008-01-01

    Full Text Available Cement bonded particleboards were manufactured from hornbeam (Carpinus betulus L. wood particles. Hydration tests were carried out to determine the inhibitory index in order to characterise wood-cement compatibility. The results revealed that the mixture of hornbeam-cement can be classified as moderate inhibition. Two wood: cement ratios were applied in this study, namely, 1 : 3 and 1 : 4, for the board manufacture. It was found that an increase of cement-wood ratio resulted in an improvement in all properties examined, except MOR. All properties of the boards made from 1 : 4 wood: cement ratio surpassed the minimum requirements set forth by the building type HZ code. Boards were exposed to brown and white rot fungi, Coniophora puteana, and Trametes versicolor, respectively. Overall, both fungi failed to attack the cement-bonded boards.

  10. Investigations of the electrical neutralization and bonding mechanisms of shallow impurities in silicon grain boundaries

    International Nuclear Information System (INIS)

    Kazmerski, L.L.; Nelson, A.J.; Dhere, R.G.; Abou-Elfotouh, F.

    1987-01-01

    Interactions between shallow acceptors (B, Al, Ga and In) and hydrogen in polycrystalline Si are investigated. The bonding mechanisms involved in the acceptor neutralization process at grain boundaries are examined using microanalytical techniques. Differences in the incorporation of molecular and atomic hydrogen, and corresponding variations in electrical passivation at grain boundaries, are observed. Low-temperature Auger difference spectroscopy confirms Si-H bonding to dominate B, Ga and In-doped cases, with no direct acceptor-hydrogen bonding. Al-rich grain boundaries show H-complex and hydroxyl bonding. The data confirm chemical bond strength trends with B< Ga< In. Volume-indexed AES is utilized to compare bonding and H-distributions in B- and Al-rich grain boundary regions

  11. Neurobiology of pair bonding in fishes; convergence of neural mechanisms across distant vertebrate lineages

    KAUST Repository

    Nowicki, Jessica; Pratchett, Morgan; Walker, Stefan; Coker, Darren James; O'Connell, Lauren A.

    2017-01-01

    Pair bonding has independently evolved numerous times among vertebrates. The governing neural mechanisms of pair bonding have only been studied in depth in the mammalian model species, the prairie vole, Microtus ochrogaster. In this species, oxytocin (OT), arginine vasopressin (AVP), dopamine (DA), and opioid (OP) systems play key roles in signaling in the formation and maintenance of pair bonding by targeting specific social and reward-mediating brain regions. By contrast, the neural basis of pair bonding is poorly studied in other vertebrates, and especially those of early origins, limiting our understanding of the evolutionary history of pair bonding regulatory mechanisms. We compared receptor gene expression between pair bonded and solitary individuals across eight socio-functional brain regions. We found that in females, ITR and V1aR receptor expression varied in the lateral septum-like region (the Vv/Vl), while in both sexes D1R, D2R, and MOR expression varied within the mesolimbic reward system, including a striatum-like region (the Vc); mirroring sites of action in M. ochrogaster. This study provides novel insights into the neurobiology of teleost pair bonding. It also reveals high convergence in the neurochemical mechanisms governing pair bonding across actinopterygians and sarcopterygians, by repeatedly co-opting and similarly assembling deep neurochemical and neuroanatomical homologies that originated in ancestral osteithes.

  12. Neurobiology of pair bonding in fishes; convergence of neural mechanisms across distant vertebrate lineages

    KAUST Repository

    Nowicki, Jessica

    2017-11-14

    Pair bonding has independently evolved numerous times among vertebrates. The governing neural mechanisms of pair bonding have only been studied in depth in the mammalian model species, the prairie vole, Microtus ochrogaster. In this species, oxytocin (OT), arginine vasopressin (AVP), dopamine (DA), and opioid (OP) systems play key roles in signaling in the formation and maintenance of pair bonding by targeting specific social and reward-mediating brain regions. By contrast, the neural basis of pair bonding is poorly studied in other vertebrates, and especially those of early origins, limiting our understanding of the evolutionary history of pair bonding regulatory mechanisms. We compared receptor gene expression between pair bonded and solitary individuals across eight socio-functional brain regions. We found that in females, ITR and V1aR receptor expression varied in the lateral septum-like region (the Vv/Vl), while in both sexes D1R, D2R, and MOR expression varied within the mesolimbic reward system, including a striatum-like region (the Vc); mirroring sites of action in M. ochrogaster. This study provides novel insights into the neurobiology of teleost pair bonding. It also reveals high convergence in the neurochemical mechanisms governing pair bonding across actinopterygians and sarcopterygians, by repeatedly co-opting and similarly assembling deep neurochemical and neuroanatomical homologies that originated in ancestral osteithes.

  13. Mechanism Underlying Bonding Water Film Effect on Rheological Parameters

    Directory of Open Access Journals (Sweden)

    Yiyan Lv

    2016-01-01

    Full Text Available From experiments on bonding water of different slurries and the analysis of flow curves, the bilinear fluid model has been improved. The results showed that the rheological parameters correspond to physical processes at different stages of shear strain. As shear rate increases, slurries evolve from high-viscosity Bingham fluids to low-viscosity Bingham fluids. Specific surface area determines the number of edge-to-face arrangements; mineral composition influences the binding strength of each edge-to-face arrangement; and the volume fraction of particles regulates the distance between clay particles and number of edge-to-face arrangements.

  14. Mechanical and energetic consequences of reduced ankle plantar-flexion in human walking.

    Science.gov (United States)

    Huang, Tzu-wei P; Shorter, Kenneth A; Adamczyk, Peter G; Kuo, Arthur D

    2015-11-01

    The human ankle produces a large burst of 'push-off' mechanical power late in the stance phase of walking, reduction of which leads to considerably poorer energy economy. It is, however, uncertain whether the energetic penalty results from poorer efficiency when the other leg joints substitute for the ankle's push-off work, or from a higher overall demand for work due to some fundamental feature of push-off. Here, we show that greater metabolic energy expenditure is indeed explained by a greater demand for work. This is predicted by a simple model of walking on pendulum-like legs, because proper push-off reduces collision losses from the leading leg. We tested this by experimentally restricting ankle push-off bilaterally in healthy adults (N=8) walking on a treadmill at 1.4 m s(-1), using ankle-foot orthoses with steel cables limiting motion. These produced up to ∼50% reduction in ankle push-off power and work, resulting in up to ∼50% greater net metabolic power expenditure to walk at the same speed. For each 1 J reduction in ankle work, we observed 0.6 J more dissipative collision work by the other leg, 1.3 J more positive work from the leg joints overall, and 3.94 J more metabolic energy expended. Loss of ankle push-off required more positive work elsewhere to maintain walking speed; this additional work was performed by the knee, apparently at reasonably high efficiency. Ankle push-off may contribute to walking economy by reducing dissipative collision losses and thus overall work demand. © 2015. Published by The Company of Biologists Ltd.

  15. 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...

  16. Initial mechanisms for the decomposition of electronically excited energetic materials: 1,5′-BT, 5,5′-BT, and AzTT

    International Nuclear Information System (INIS)

    Yuan, Bing; Yu, Zijun; Bernstein, Elliot R.

    2015-01-01

    Decomposition of nitrogen-rich energetic materials 1,5′-BT, 5,5′-BT, and AzTT (1,5′-Bistetrazole, 5,5′-Bistetrazole, and 5-(5-azido-(1 or 4)H-1,2,4-triazol-3-yl)tetrazole, respectively), following electronic state excitation, is investigated both experimentally and theoretically. The N 2 molecule is observed as an initial decomposition product from the three materials, subsequent to UV excitation, with a cold rotational temperature (<30 K). Initial decomposition mechanisms for these three electronically excited materials are explored at the complete active space self-consistent field (CASSCF) level. Potential energy surface calculations at the CASSCF(12,8)/6-31G(d) level illustrate that conical intersections play an essential role in the decomposition mechanism. Electronically excited S 1 molecules can non-adiabatically relax to their ground electronic states through (S 1 /S 0 ) CI conical intersections. 1,5′-BT and 5,5′-BT materials have several (S 1 /S 0 ) CI conical intersections between S 1 and S 0 states, related to different tetrazole ring opening positions, all of which lead to N 2 product formation. The N 2 product for AzTT is formed primarily by N–N bond rupture of the –N 3 group. The observed rotational energy distributions for the N 2 products are consistent with the final structures of the respective transition states for each molecule on its S 0 potential energy surface. The theoretically derived vibrational temperature of the N 2 product is high, which is similar to that found for energetic salts and molecules studied previously

  17. Effect of Defects on Mechanisms of Initiation and Energy Release in Energetic Molecular Crystals

    Science.gov (United States)

    2011-02-10

    also examined other energetic and reactive materials such as 1,3,5,7 cyclooctatetraene (COT) and potassium chlorate (KClO3) and ringed hydrocarbons...the space charge induced by the diffusive separation of potassium and fluoride ions in the shock wave affects polarization currents and depends on

  18. The Modeling of Coupled Electromagnetic-Thermo-Mechanical Laser Interactions and Microstructural Behavior of Energetic Aggregates

    Science.gov (United States)

    2015-01-01

    analytical Beer - Lambert absorption profile to model laser heating of pure energetic crystals without considering any EM wave propagation effects...temperature. These aggregates were studied using both an analytical distribution for laser heating following Beer - Lambert absorption and the full EM finite...surface (ysurface - y) and material absorption coefficient, α, following a Beer - Lambert absorption relation given by , = !()

  19. Thermodynamic and mechanical effects of disulfide bonds in CXCLl7 chemokine

    Science.gov (United States)

    Singer, Christopher

    Chemokines are a family of signaling proteins mainly responsible for the chemotaxis of leukocytes, where their biological activity is modulated by their oligomerization state. Here, the dynamics and thermodynamic stability are characterized in monomer and homodimer structures of CXCL7, one of the most abundant platelet chemokines. The effects of dimerization and disulfide bond formation are investigated using computational methods that include molecular dynamics (MD) simulations and the Distance Constraint Model (DCM). A consistent picture emerges for the effect of dimerization and role of the Cys5-Cys31 and Cys7- Cys47 disulfide bonds. Surprisingly, neither disulfide bond is critical for maintaining structural stability in the monomer or dimer, although the monomer is destabilized more than the dimer upon removal of disulfide bonds. Instead, it is found that disulfide bonds influence the native state dynamics as well as modulates the relative stability between monomer and dimer. The combined analysis elucidates how CXCL7 is mechanically stable as a monomer, and how upon dimerization flexibly correlated motions are induced between the 30s and 50s loop within each monomer and across the dimer interface. Interestingly, the greatest gain in flexibility upon dimerization occurs when both disulfide bonds are present in each domain, and the homodimer is least stable relative to its two monomers. These results suggest the highly conserved disulfide bonds in chemokines facilitate a structural mechanism for distinguishing functional characteristics between monomer and dimer.

  20. Fatigue of the Resin-Enamel Bonded Interface and the Mechanisms of Failure

    Science.gov (United States)

    Yahyazadehfar, Mobin; Mutluay, Mustafa Murat; Majd, Hessam; Ryou, Heonjune; Arola, Dwayne

    2013-01-01

    The durability of adhesive bonds to enamel and dentin and the mechanisms of degradation caused by cyclic loading are important to the survival of composite restorations. In this study a novel method of evaluation was used to determine the strength of resin-enamel bonded interfaces under both static and cyclic loading, and to identify the mechanisms of failure. Specimens with twin interfaces of enamel bonded to commercial resin composite were loaded in monotonic and cyclic 4-point flexure to failure within a hydrated environment. Results for the resin-enamel interface were compared with those for the resin composite (control) and values reported for resin-dentin adhesive bonds. Under both modes of loading the strength of the resin-enamel interface was significantly (p≤0.0001) lower than that of the resin composite and the resin-dentin bonded interface. Fatigue failure of the interface occurred predominately by fracture of enamel, adjacent to the interface, and not due to adhesive failures. In the absence of water aging or acid production of biofilms, the durability of adhesive bonds to enamel is lower than that achieved in dentin bonding. PMID:23571321

  1. A comparison of atmospheric composition using the Carbon Bond and Regional Atmospheric Chemistry MechanismsChemistry Mechanisms

    Science.gov (United States)

    We incorporate the recently developed Regional Atmospheric Chemistry Mechanism (version 2, RACM2) into the Community Multiscale Air Quality modeling system for comparison with the existing 2005 Carbon Bond mechanism with updated toluene chemistry (CB05TU). Compared to CB05TU, RAC...

  2. Lateral buckling and mechanical stretchability of fractal interconnects partially bonded onto an elastomeric substrate

    International Nuclear Information System (INIS)

    Fu, Haoran; Xu, Sheng; Rogers, John A.; Xu, Renxiao; Huang, Yonggang; Jiang, Jianqun; Zhang, Yihui

    2015-01-01

    Fractal-inspired designs for interconnects that join rigid, functional devices can ensure mechanical integrity in stretchable electronic systems under extreme deformations. The bonding configuration of such interconnects with the elastomer substrate is crucial to the resulting deformation modes, and therefore the stretchability of the entire system. In this study, both theoretical and experimental analyses are performed for postbuckling of fractal serpentine interconnects partially bonded to the substrate. The deformation behaviors and the elastic stretchability of such systems are systematically explored, and compared to counterparts that are not bonded at all to the substrate

  3. Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism

    OpenAIRE

    Boughlala, Z.; Guerra, C.F.; Bickelhaupt, F.M.

    2016-01-01

    Abstract We have analyzed the structure and bonding of gas?phase Cl?X and [HCl?X]+ complexes for X+=?H+, CH3 +, Li+, and Na+, using relativistic density functional theory (DFT). We wish to establish a quantitative trend in affinities of the anionic and neutral Lewis bases Cl? and HCl for the various cations. The Cl?X bond becomes longer and weaker along X+?=?H+, CH3 +, Li+, and Na+. Our main purpose is to understand the heterolytic bonding mechanism behind the intrinsic (i.e., in the absence ...

  4. Trigger mechanism for the abrupt loss of energetic ions in magnetically confined plasmas.

    Science.gov (United States)

    Ida, K; Kobayashi, T; Yoshinuma, M; Akiyama, T; Tokuzawa, T; Tsuchiya, H; Itoh, K; Itoh, S-I

    2018-02-12

    Interaction between a quasi-stable stationary MHD mode and a tongue-shaped deformation is observed in the toroidal plasma with energetic particle driven MHD bursts. The quasi-stable stationary 1/1 MHD mode with interchange parity appears near the resonant rational surface of q = 1 between MHD bursts. The tongue-shaped deformation rapidly appears at the non-resonant non-rational surface as a localized large plasma displacement and then collapses (tongue event). It curbs the stationary 1/1 MHD mode and then triggers the collapse of energetic particle and magnetic field reconnection. The rotating 1/1 MHD mode with tearing parity at the q = 1 resonant surface, namely, the MHD burst, is excited after the tongue event.

  5. Energetic Systems

    Data.gov (United States)

    Federal Laboratory Consortium — The Energetic Systems Division provides full-spectrum energetic engineering services (project management, design, analysis, production support, in-service support,...

  6. Relationships among the structural topology, bond strength, and mechanical properties of single-walled aluminosilicate nanotubes.

    Science.gov (United States)

    Liou, Kai-Hsin; Tsou, Nien-Ti; Kang, Dun-Yen

    2015-10-21

    Carbon nanotubes (CNTs) are regarded as small but strong due to their nanoscale microstructure and high mechanical strength (Young's modulus exceeds 1000 GPa). A longstanding question has been whether there exist other nanotube materials with mechanical properties as good as those of CNTs. In this study, we investigated the mechanical properties of single-walled aluminosilicate nanotubes (AlSiNTs) using a multiscale computational method and then conducted a comparison with single-walled carbon nanotubes (SWCNTs). By comparing the potential energy estimated from molecular and macroscopic material mechanics, we were able to model the chemical bonds as beam elements for the nanoscale continuum modeling. This method allowed for simulated mechanical tests (tensile, bending, and torsion) with minimum computational resources for deducing their Young's modulus and shear modulus. The proposed approach also enabled the creation of hypothetical nanotubes to elucidate the relative contributions of bond strength and nanotube structural topology to overall nanotube mechanical strength. Our results indicated that it is the structural topology rather than bond strength that dominates the mechanical properties of the nanotubes. Finally, we investigated the relationship between the structural topology and the mechanical properties by analyzing the von Mises stress distribution in the nanotubes. The proposed methodology proved effective in rationalizing differences in the mechanical properties of AlSiNTs and SWCNTs. Furthermore, this approach could be applied to the exploration of new high-strength nanotube materials.

  7. On the interfacial degradation mechanisms of thermal barrier coating systems: Effects of bond coat composition

    Energy Technology Data Exchange (ETDEWEB)

    Wu, R.T., E-mail: WU.Rudder@nims.go.jp [International Center for Young Scientists, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba City, Ibaraki (Japan); Wang, X.; Atkinson, A. [Department of Materials, Imperial College London, Prince Consort Road, London SW7 2BP (United Kingdom)

    2010-10-15

    Thermal barrier coating (TBC) systems based on an electron beam physical vapour deposited, yttria-stabilized zirconia (YSZ) top coat and a substrate material of CMSX-4 superalloy were identically prepared to systematically study the behaviour of different bond coats. The three bond coat systems investigated included two {beta}-structured Pt-Al types and a {gamma}-{gamma}' type produced by Pt diffusion without aluminizing. Progressive evolution of stress in the thermally grown aluminium oxide (TGO) upon thermal cycling, and its relief by plastic deformation and fracture, were studied using luminescence spectroscopy. The TBCs with the LT Pt-Al bond coat failed by a rumpling mechanism that generated isolated cracks at the interface between the TGO and the YSZ. This reduced adhesion at this interface and the TBC delaminated when it could no longer resist the release of the stored elastic energy of the YSZ, which stiffened with time due to sintering. In contrast, the TBCs with Pt diffusion bond coats did not rumple, and the adhesion of interfaces in the coating did not obviously degrade. It is shown that the different failure mechanisms are strongly associated with differences in the high-temperature mechanical properties of the bond coats.

  8. Music and social bonding: "self-other" merging and neurohormonal mechanisms.

    Science.gov (United States)

    Tarr, Bronwyn; Launay, Jacques; Dunbar, Robin I M

    2014-01-01

    It has been suggested that a key function of music during its development and spread amongst human populations was its capacity to create and strengthen social bonds amongst interacting group members. However, the mechanisms by which this occurs have not been fully discussed. In this paper we review evidence supporting two thus far independently investigated mechanisms for this social bonding effect: self-other merging as a consequence of inter-personal synchrony, and the release of endorphins during exertive rhythmic activities including musical interaction. In general, self-other merging has been experimentally investigated using dyads, which provide limited insight into large-scale musical activities. Given that music can provide an external rhythmic framework that facilitates synchrony, explanations of social bonding during group musical activities should include reference to endorphins, which are released during synchronized exertive movements. Endorphins (and the endogenous opioid system (EOS) in general) are involved in social bonding across primate species, and are associated with a number of human social behaviors (e.g., laughter, synchronized sports), as well as musical activities (e.g., singing and dancing). Furthermore, passively listening to music engages the EOS, so here we suggest that both self-other merging and the EOS are important in the social bonding effects of music. In order to investigate possible interactions between these two mechanisms, future experiments should recreate ecologically valid examples of musical activities.

  9. Music and social bonding: ‘self-other’ merging and neurohormonal mechanisms

    Directory of Open Access Journals (Sweden)

    Bronwyn eTarr

    2014-09-01

    Full Text Available It has been suggested that a key function of music during its development and spread amongst human populations was its capacity to create and strengthen social bonds amongst interacting group members. However, the mechanisms by which this occurs have not been fully discussed. In this paper we review evidence supporting two thus far independently investigated mechanisms for this social bonding effect: self-other merging as a consequence of inter-personal synchrony, and the release of endorphins during exertive rhythmic activities including musical interaction. In general, self-other merging has been experimentally investigated using dyads, which provide limited insight into large-scale musical activities. Given that music can provide an external rhythmic framework that facilitates synchrony, explanations of social bonding during group musical activities should include reference to endorphins, which are released during synchronised exertive movements. Endorphins (and the Endogenous Opioid System (EOS in general are involved in social bonding across primate species, and are associated with a number of human social behaviours (e.g. laughter, synchronised sports, as well as musical activities (e.g. singing and dancing. Furthermore, passively listening to music engages the EOS, so here we suggest that both self-other merging and the EOS are important in the social bonding effects of music. In order to investigate possible interactions between these two mechanisms, future experiments should recreate ecologically valid examples of musical activities.

  10. Characterization of intermetallic compounds in Cu-Al ball bonds: thermo-mechanical properties, interface delamination and corrosion

    NARCIS (Netherlands)

    Gubbels, G.H.M.; Kouters, M.H.M.; Dos Santos Ferreira, O.

    2012-01-01

    In high power automotive electronics copper wire bonding is regarded as the most promising alternative for gold wire bonding in 1st level interconnects. In the Cu-Al ball bond interface the growth of intermetallic compounds can deteriorate the electrical and mechanical properties of the

  11. Hydrogen bond dynamics governs the effective photoprotection mechanism of plant phenolic sunscreens.

    Science.gov (United States)

    Liu, Fang; Du, Likai; Lan, Zhenggang; Gao, Jun

    2017-02-15

    Sinapic acid derivatives are important sunscreen species in natural plants, which could provide protection from solar UV radiation. Using a combination of ultrafast excited state dynamics, together with classical molecular dynamics studies, we demonstrate that there is direct coupling of hydrogen bond motion with excited state photoprotection dynamics as part of the basic mechanism in solution. Beyond the intra-molecular degree of freedom, the inter-molecular motions on all timescales are potentially important for the photochemical or photophysical events, ranging from the ultrafast hydrogen bond motion to solvent rearrangements. This provides not only an enhanced understanding of the anomalous experimental spectroscopic results, but also the key idea in the development of sunscreen agents with improved photo-chemical properties. We suggest that the hydrogen bond dynamics coupled excited state photoprotection mechanism may also be possible in a broad range of bio-related molecules in the condensed phase.

  12. Mechanical tunability via hydrogen bonding in metal-organic frameworks with the perovskite architecture.

    Science.gov (United States)

    Li, Wei; Thirumurugan, A; Barton, Phillip T; Lin, Zheshuai; Henke, Sebastian; Yeung, Hamish H-M; Wharmby, Michael T; Bithell, Erica G; Howard, Christopher J; Cheetham, Anthony K

    2014-06-04

    Two analogous metal-organic frameworks (MOFs) with the perovskite architecture, [C(NH2)3][Mn(HCOO)3] (1) and [(CH2)3NH2][Mn(HCOO)3] (2), exhibit significantly different mechanical properties. The marked difference is attributed to their distinct modes of hydrogen bonding between the A-site amine cation and the anionic framework. The stronger cross-linking hydrogen bonding in 1 gives rise to Young's moduli and hardnesses that are up to twice those in 2, while the thermal expansion is substantially smaller. This study presents clear evidence that the mechanical properties of MOF materials can be substantially tuned via hydrogen-bonding interactions.

  13. Cladding of aluminum on AISI 304L stainless steel by cold roll bonding: Mechanism, microstructure, and mechanical properties

    Energy Technology Data Exchange (ETDEWEB)

    Akramifard, H.R., E-mail: akrami.1367@ut.ac.ir [School of Metallurgy and Materials Engineering, College of Engineering, University of Tehran, P.O. Box 11155-4563, Tehran (Iran, Islamic Republic of); Mirzadeh, H., E-mail: hmirzadeh@ut.ac.ir [School of Metallurgy and Materials Engineering, College of Engineering, University of Tehran, P.O. Box 11155-4563, Tehran (Iran, Islamic Republic of); Advanced Metalforming and Thermomechanical Processing Laboratory, School of Metallurgy and Materials Engineering, University of Tehran, Tehran (Iran, Islamic Republic of); Parsa, M.H., E-mail: mhparsa@ut.ac.ir [School of Metallurgy and Materials Engineering, College of Engineering, University of Tehran, P.O. Box 11155-4563, Tehran (Iran, Islamic Republic of); Center of Excellence for High Performance Materials, School of Metallurgy and Materials Engineering, University of Tehran, Tehran (Iran, Islamic Republic of); Advanced Metalforming and Thermomechanical Processing Laboratory, School of Metallurgy and Materials Engineering, University of Tehran, Tehran (Iran, Islamic Republic of)

    2014-09-08

    The AA1050 aluminum alloy and AISI 304L stainless steel sheets were stacked together to fabricate Al/304L/Al clad sheet composites by the cold roll bonding process, which was performed at temperatures of ∼100 and 23 °C to produce austenitic and austenitic–martensitic microstructures in the AISI 304L counterpart, respectively. The peel test results showed that the threshold reduction required to make a suitable bond at room temperature is below 10%, which is significantly lower than the required reduction for cold roll bonding of Al sheets. The tearing of the Al sheet during the peel test signified that the bond strength of the roll bonded sheets by only 38% reduction has reached the strength of Al, which is a key advantage of the developed sheets. The extrusion of Al through the surface cracks and settling inside the 304L surface valleys due to strong affinity between Al and Fe was found to be the bonding mechanism. Subsequently, the interface and tensile behaviors of three-layered clad sheets after soaking at 200–600 °C for 1 h were investigated to characterize the effect of annealing treatment on the formation and thickening of intermetallic compound layer and the resultant mechanical properties. Field emission scanning electron microscopy, X-ray diffraction, and optical microscopy techniques revealed that an intermediate layer composed mainly of Al{sub 13}Fe{sub 4}, FeC and Al{sub 8}SiC{sub 7} forms during annealing at 500–600 °C. A significant drop in tensile stress–strain curves after the maximum point (UTS) was correlated to the interface debonding. It was found that the formation of intermediate layer by post heat treatment deteriorates the bond quality and encourages the debonding process. Moreover, the existence of strain-induced martensite in clad sheets was found to play a key role in the enhancement of tensile strength.

  14. Quantum mechanical electronic structure calculation reveals orientation dependence of hydrogen bond energy in proteins.

    Science.gov (United States)

    Mondal, Abhisek; Datta, Saumen

    2017-06-01

    Hydrogen bond plays a unique role in governing macromolecular interactions with exquisite specificity. These interactions govern the fundamental biological processes like protein folding, enzymatic catalysis, molecular recognition. Despite extensive research work, till date there is no proper report available about the hydrogen bond's energy surface with respect to its geometric parameters, directly derived from proteins. Herein, we have deciphered the potential energy landscape of hydrogen bond directly from the macromolecular coordinates obtained from Protein Data Bank using quantum mechanical electronic structure calculations. The findings unravel the hydrogen bonding energies of proteins in parametric space. These data can be used to understand the energies of such directional interactions involved in biological molecules. Quantitative characterization has also been performed using Shannon entropic calculations for atoms participating in hydrogen bond. Collectively, our results constitute an improved way of understanding hydrogen bond energies in case of proteins and complement the knowledge-based potential. Proteins 2017; 85:1046-1055. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  15. Unusually short chalcogen bonds involving organoselenium: insights into the Se-N bond cleavage mechanism of the antioxidant ebselen and analogues.

    Science.gov (United States)

    Thomas, Sajesh P; Satheeshkumar, K; Mugesh, Govindasamy; Guru Row, T N

    2015-04-27

    Structural studies on the polymorphs of the organoselenium antioxidant ebselen and its derivative show the potential of organic selenium to form unusually short Se⋅⋅⋅O chalcogen bonds that lead to conserved supramolecular recognition units. Se⋅⋅⋅O interactions observed in these polymorphs are the shortest such chalcogen bonds known for organoselenium compounds. The FTIR spectral evolution characteristics of this interaction from solution state to solid crystalline state further validates the robustness of this class of supramolecular recognition units. The strength and electronic nature of the Se⋅⋅⋅O chalcogen bonds were explored using high-resolution X-ray charge density analysis and atons-in-molecules (AIM) theoretical analysis. A charge density study unravels the strong electrostatic nature of Se⋅⋅⋅O chalcogen bonding and soft-metal-like behavior of organoselenium. An analysis of the charge density around Se-N and Se-C covalent bonds in conjunction with the Se⋅⋅⋅O chalcogen bonding modes in ebselen and its analogues provides insights into the mechanism of drug action in this class of organoselenium antioxidants. The potential role of the intermolecular Se⋅⋅⋅O chalcogen bonding in forming the intermediate supramolecular assembly that leads to the bond cleavage mechanism has been proposed in terms of electron density topological parameters in a series of molecular complexes of ebselen with reactive oxygen species (ROS). © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Prediction of electronically nonadiabatic decomposition mechanisms of isolated gas phase nitrogen-rich energetic salt: Guanidium-triazolate

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Jayanta; Bhattacharya, Atanu, E-mail: atanub@ipc.iisc.ernet.in

    2016-01-13

    Highlights: • Decomposition mechanisms of model energetic salt, guanidium triazolate, are explored. • Decomposition pathways are electronically nonadiabatic. • CASPT2, CASMP2 and CASSCF methodologies are employed. • N{sub 2} and NH{sub 3} are predicted to be the most possible initial decomposition products. - Abstract: Electronically nonadiabatic decomposition pathways of guanidium triazolate are explored theoretically. Nonadiabatically coupled potential energy surfaces are explored at the complete active space self-consistent field (CASSCF) level of theory. For better estimation of energies complete active space second order perturbation theories (CASPT2 and CASMP2) are also employed. Density functional theory (DFT) with B3LYP functional and MP2 level of theory are used to explore subsequent ground state decomposition pathways. In comparison with all possible stable decomposition products (such as, N{sub 2}, NH{sub 3}, HNC, HCN, NH{sub 2}CN and CH{sub 3}NC), only NH{sub 3} (with NH{sub 2}CN) and N{sub 2} are predicted to be energetically most accessible initial decomposition products. Furthermore, different conical intersections between the S{sub 1} and S{sub 0} surfaces, which are computed at the CASSCF(14,10)/6-31G(d) level of theory, are found to play an essential role in the excited state deactivation process of guanidium triazolate. This is the first report on the electronically nonadiabatic decomposition mechanisms of isolated guanidium triazolate salt.

  17. 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.

  18. Ceramic inlays : effect of mechanical cycling and ceramic type on restoration-dentin bond strength

    NARCIS (Netherlands)

    Trindade, F.Z.; Kleverlaan, C.J.; da Silva, L.H.; Feilzer, A.J.; Cesar, P.F.; Bottino, M.A.; Valandro, L.F.

    2016-01-01

    This study aimed to evaluate the bond strength between dentin and five different ceramic inlays in permanent maxillary premolars, with and without mechanical cycling. One hundred permanent maxillary premolars were prepared and divided into 10 groups (n=10) according to the ceramic system (IPS e.Max

  19. The relationship of microstructure and temperature to fracture mechanics parameters in reaction bonded silicon nitride

    International Nuclear Information System (INIS)

    Jennings, H.M.; Dalgleish, B.J.; Pratt, P.L.

    1978-01-01

    The development of physical properties in reaction bonded silicon nitride has been investigated over a range of temperatures and correlated with microstructure. Fracture mechanics parameters, elastic moduli, strength and critical defect size have been determined. The nitrided microstructure is shown to be directly related to these observed properties and these basic relationships can be used to produce material with improved properties. (orig.) [de

  20. Dynamic Mechanical Properties and Constitutive Relation of an Aluminized Polymer Bonded Explosive at Low Temperatures

    Directory of Open Access Journals (Sweden)

    Yuliang Lin

    2014-01-01

    Full Text Available Polymer bonded explosives (PBXs are widely used as energetic fillings in various warheads, which maybe are utilized under extreme environments, such as low or high temperatures. In this paper, the dynamic response of an aluminized polymer bonded explosive was tested at a range of temperatures from −55°C to −2°C and a fixed loading strain rate (~700 s−1 with the split Hopkinson pressure bar (SHPB. The PBX tested is aluminized, which contains 76 wt% RDX, 20 wt% aluminum powder, and 4 wt% polymer binder, respectively. The results show that the effect of temperature on the strength of the PBX is obvious at the tested strain rates. Based on the experimental results and prophase studies, a constitutive model was obtained, in which the effect of temperature and strain rate were considered. The modeling curves fit well with the experimental results, not only at low temperature under 0°C, but also at room temperature (20°C. The model may be used to predict the dynamic performances of the PBXs in various environments.

  1. Ceramic Inlays: Effect of Mechanical Cycling and Ceramic Type on Restoration-dentin Bond Strength.

    Science.gov (United States)

    Trindade, F Z; Kleverlaan, C J; da Silva, L H; Feilzer, A J; Cesar, P F; Bottino, M A; Valandro, L F

    2016-01-01

    This study aimed to evaluate the bond strength between dentin and five different ceramic inlays in permanent maxillary premolars, with and without mechanical cycling. One hundred permanent maxillary premolars were prepared and divided into 10 groups (n=10) according to the ceramic system (IPS e.Max Press; IPS e.Max CAD; Vita PM9; Vita Mark II; and Vita VM7) and the mechanical cycling factor (with and without [100 N, 2 Hz, 1.2×10(6) cycles]). The inlays were adhesively cemented, and all of the specimens were cut into microbars (1×1 mm, nontrimming method), which were tested under microtensile loading. The failure mode was classified and contact angle, roughness, and microtopographic analyses were performed on each ceramic surface. The mechanical cycling had a significant effect (p=0.0087) on the bond strength between dentin and IPS e.max Press. The Vita Mark II group had the highest bond strength values under both conditions, with mechanical cycling (9.7±1.8 MPa) and without (8.2±1.9 MPa), while IPS e.Max CAD had the lowest values (2.6±1.6 and 2.2±1.4, respectively). The adhesive failure mode at the ceramic/cement interface was the most frequent. Vita Mark II showed the highest value of average roughness. IPS e.max Press and Vita Mark II ceramics presented the lowest contact angles. In conclusion, the composition and manufacturing process of ceramics seem to have an influence on the ceramic surface and resin cement bond strength. Mechanical cycling did not cause significant degradation on the dentin and ceramic bond strength under the configuration used.

  2. Role of intermetallics on the mechanical fatigue behavior of Cu–Al ball bond interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Lassnig, A., E-mail: alice.lassnig@univie.ac.at [University of Vienna, Faculty of Physics, Physics of Nanostructured Materials, Boltzmanngasse 5, 1090 Wien (Austria); Pelzer, R. [Infineon Technologies Austria AG, Siemensstrae 2, 9500 Villach (Austria); Gammer, C. [University of Vienna, Faculty of Physics, Physics of Nanostructured Materials, Boltzmanngasse 5, 1090 Wien (Austria); National Center for Electron Microscopy, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Khatibi, G. [Vienna University of Technology, Institute of Chemical Technology and Analytics, Getreidemarkt 9, 1060 Wien (Austria)

    2015-10-15

    The mechanical fatigue behavior of Cu–Al interfaces occurring in thermosonic ball bonds –typically used in microelectronic packages for automotive applications – is investigated by means of a specially designed fatigue test technique. Fully reversed cyclic shear stresses are induced at the bond interface, leading to subsequent fatigue lift off failure and revealing the weakest site of the bond. A special focus is set on the role of interfacial intermetallic compounds (IMC) on the fatigue performance of such interfaces. Therefore fatigue life curves were obtained for three representative microstructural states: The as-bonded state is compared to two annealed states at 200 °C for 200 h and at 200 °C for 2000 h respectively. In the moderately annealed state two IMC layers (Al{sub 2}Cu, Al{sub 4}Cu{sub 9}) could be identified, whereas in the highly aged state the original pad metallization was almost entirely consumed and AlCu is formed as a third IMC. Finally, the crack path is traced back as a function of interfacial microstructure by means of electron microscopy techniques. Whereas conventional static shear tests reveal no significant decrease of the bond shear force with increased IMC formation the fatigue tests prove a clear degradation in the cyclic mechanical performance. It can be concluded that during cycling the crack deflects easily into the formed intermetallics, leading to early failure of the ball bonds due to their brittle nature. - Highlights: • High cycle fatigue of various miniaturized Cu–Al interfaces is investigated. • Interfacial intermetallic compounds consist of Al2Cu, AlCu and Al4Cu9. • Static shear strength shows minor dependency on interfacial phase formation. • Fatigue tests prove significant degradation with intermetallic compound evolution. • Fatigue fracture surface analysis reveal microstructure dependent crack path.

  3. Role of intermetallics on the mechanical fatigue behavior of Cu–Al ball bond interfaces

    International Nuclear Information System (INIS)

    Lassnig, A.; Pelzer, R.; Gammer, C.; Khatibi, G.

    2015-01-01

    The mechanical fatigue behavior of Cu–Al interfaces occurring in thermosonic ball bonds –typically used in microelectronic packages for automotive applications – is investigated by means of a specially designed fatigue test technique. Fully reversed cyclic shear stresses are induced at the bond interface, leading to subsequent fatigue lift off failure and revealing the weakest site of the bond. A special focus is set on the role of interfacial intermetallic compounds (IMC) on the fatigue performance of such interfaces. Therefore fatigue life curves were obtained for three representative microstructural states: The as-bonded state is compared to two annealed states at 200 °C for 200 h and at 200 °C for 2000 h respectively. In the moderately annealed state two IMC layers (Al 2 Cu, Al 4 Cu 9 ) could be identified, whereas in the highly aged state the original pad metallization was almost entirely consumed and AlCu is formed as a third IMC. Finally, the crack path is traced back as a function of interfacial microstructure by means of electron microscopy techniques. Whereas conventional static shear tests reveal no significant decrease of the bond shear force with increased IMC formation the fatigue tests prove a clear degradation in the cyclic mechanical performance. It can be concluded that during cycling the crack deflects easily into the formed intermetallics, leading to early failure of the ball bonds due to their brittle nature. - Highlights: • High cycle fatigue of various miniaturized Cu–Al interfaces is investigated. • Interfacial intermetallic compounds consist of Al2Cu, AlCu and Al4Cu9. • Static shear strength shows minor dependency on interfacial phase formation. • Fatigue tests prove significant degradation with intermetallic compound evolution. • Fatigue fracture surface analysis reveal microstructure dependent crack path

  4. Native lignin for bonding fiber boards - evaluation of bonding mechanisms in boards made from laccase-treated fibers of beech (Fagus sylvatica)

    DEFF Research Database (Denmark)

    Felby, Claus; Thygesen, Lisbeth Garbrecht; Sanadi, Anand

    2004-01-01

    indicate that lignin extractives are precipitated on the fiber surfaces. The improved bonding may be related to several factors, linked to a more lignin rich fiber surface, such as surface molecular entanglements and covalent bonding between fibers through cross-linking of radicals. (C) 2004 Published......The auto-adhesion of beech wood (Fagus sylvatica) fibers can be enhanced by a pretreatment of the fibers with a phenol oxidase enzyme. The mechanism of enzymatic catalyzed bonding is linked to the generation of stable radicals in lignin by oxidation. Fiberboards made from laccase-treated fibers...

  5. H-Bonding Cooperativity Effects in Amyloids: Quantum Mechanical and Molecular Mechanics Study

    Czech Academy of Sciences Publication Activity Database

    Přenosil, Ondřej; Pitoňák, Michal; Sedlák, Robert; Kabeláč, Martin; Hobza, Pavel

    2011-01-01

    Roč. 225, č. 5 (2011), s. 553-574 ISSN 0942-9352 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : non- covalent interaction * hydrogen bond * amyloids * DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.568, year: 2011

  6. Ultrafast Laser Diagnostics for Energetic-Material Ignition Mechanisms: Tools for Physics-Based Model Development.

    Energy Technology Data Exchange (ETDEWEB)

    Kearney, Sean Patrick; Jilek, Brook Anton; Kohl, Ian Thomas; Farrow, Darcie; Urayama, Junji

    2014-11-01

    We present the results of an LDRD project to develop diagnostics to perform fundamental measurements of material properties during shock compression of condensed phase materials at micron spatial scales and picosecond time scales. The report is structured into three main chapters, which each focus on a different diagnostic devel opment effort. Direct picosecond laser drive is used to introduce shock waves into thin films of energetic and inert materials. The resulting laser - driven shock properties are probed via Ultrafast Time Domain Interferometry (UTDI), which can additionally be used to generate shock Hugoniot data in tabletop experiments. Stimulated Raman scattering (SRS) is developed as a temperature diagnostic. A transient absorption spectroscopy setup has been developed to probe shock - induced changes during shock compressio n. UTDI results are presented under dynamic, direct - laser - drive conditions and shock Hugoniots are estimated for inert polystyrene samples and for the explosive hexanitroazobenzene, with results from both Sandia and Lawrence Livermore presented here. SRS a nd transient absorption diagnostics are demonstrated on static thin - film samples, and paths forward to dynamic experiments are presented.

  7. Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism.

    Science.gov (United States)

    Boughlala, Zakaria; Fonseca Guerra, Célia; Bickelhaupt, F Matthias

    2016-06-01

    We have analyzed the structure and bonding of gas-phase Cl-X and [HCl-X](+) complexes for X(+)= H(+), CH3 (+), Li(+), and Na(+), using relativistic density functional theory (DFT). We wish to establish a quantitative trend in affinities of the anionic and neutral Lewis bases Cl(-) and HCl for the various cations. The Cl-X bond becomes longer and weaker along X(+) = H(+), CH3 (+), Li(+), and Na(+). Our main purpose is to understand the heterolytic bonding mechanism behind the intrinsic (i.e., in the absence of solvent) alkali metal cation affinities (AMCA) and how this compares with and differs from those of the proton affinity (PA) and methyl cation affinity (MCA). Our analyses are based on Kohn-Sham molecular orbital (KS-MO) theory in combination with a quantitative energy decomposition analysis (EDA) that pinpoints the importance of the different features in the bonding mechanism. Orbital overlap appears to play an important role in determining the trend in cation affinities.

  8. Mechanics and Energetics of Excavation by Burrowing Wolf Spiders, Geolycosa spp.

    Science.gov (United States)

    Suter, Robert B.; Stratton, Gail E.; Miller, Patricia R.

    2011-01-01

    Burrowing wolf spiders, Geolycosa sp. (Araneae:Lycosidae), excavate vertical burrows and inhabit them throughout their lives or, in the case of males, until they mature and wander in search of mates. Three species: G. fatifera Kurata, G. missouriensis Banks, and G. rogersi Wallace were studied to understand how and at what expense the burrowing is accomplished. Normal and high-speed videography coupled with scanning electron microscopy revealed (a) that the convex surfaces of the two fangs, together, constitute the digging tool, (b) that boluses of soil are transported to the burrow entrance on the anterior surfaces of the chelicerae held there by the pedipalps, and (c) that each bolus is either incorporated into the growing turret or flung away, propelled by the forelegs. To elucidate the energetics of burrow construction, burrow volumes were calculated and then the costs associated with dislodging, elevating, and throwing the known volumes of soil were measured. A typical Geolycosa burrow, at a volume of 23.6 ± 2.0 ml and a depth of 13.2 ± 0.7 cm, required the removal of 918 boluses each weighing about 34 mg. The aggregate dislodging cost was close to 1.9 Joules in sand/sandy loam and 5.6 J in clayey subsoil, the work against gravity necessary to raise all of the boluses to the surface was about 0.13 J, and the aggregate cost of flinging the boluses was close to 0.014 J. Assuming that the ratio of external work to metabolic cost of external work is between 0.20 and 0.25 in spiders, the real cost of burrow construction would be between 8 J and 29 J, depending primarily on soil type. This is a small but not negligible cost when placed in the context of reproductive effort: a single Geolycosa egg, dozens to hundreds of which are produced in a clutch, contains about 10 J. PMID:21529154

  9. Explosion bonding of dissimilar materials for fabricating APS front end components: Analysis of metallurgical and mechanical properties and UHV applications

    International Nuclear Information System (INIS)

    Li, Yuheng; Shu, Deming; Kuzay, T.M.

    1994-01-01

    The front end beamline section contains photon shutters and fixed masks. These components are made of OFHC copper and GlidCOP AL-15. Stainless steels (304 or 316) are also used for connecting photon shutters and fixed masks to other components that operate in the ultrahigh vacuum system. All these dissimilar materials need to be joined together. However, bonding these dissimilar materials is very difficult because of their different mechanical and thermal properties and incompatible metallurgical properties. Explosion bonding is a bonding method in which the controlled energy of a detonating explosive is used to create a metallurgical bond between two or more similar or dissimilar materials. No intermediate filler metal, for example, a brazing compound or soldering alloy, is needed to promote bonding, and no external heat need be applied. A study of the metallurgical and mechanical properties and YGV applications of GlidCop AL-15, OFHC copper, and 304 stainless steel explosion-bonded joints has been done. This report contains five parts: an ultrasonic examination of explosion-bonded joints and a standard setup; mechanical-property and thermal-cycle tests of GlidCop AL-15/304 stainless steel explosion-bonded joints; leak tests of a GlidCop AL-15/304 stainless steel explosion-bonded interfaces for UHV application; metallurgical examination of explosion-bonded interfaces and failure analysis, and discussion and conclusion

  10. Mechanism of the Glycosidic Bond Cleavage of Mismatched Thymine in Human Thymine DNA Glycosylase Revealed by Classical Molecular Dynamics and Quantum Mechanical/Molecular Mechanical Calculations.

    Science.gov (United States)

    Kanaan, Natalia; Crehuet, Ramon; Imhof, Petra

    2015-09-24

    Base excision of mismatched or damaged nucleotides catalyzed by glycosylase enzymes is the first step of the base excision repair system, a machinery preserving the integrity of DNA. Thymine DNA glycosylase recognizes and removes mismatched thymine by cleaving the C1'-N1 bond between the base and the sugar ring. Our quantum mechanical/molecular mechanical calculations of this reaction in human thymine DNA glycosylase reveal a requirement for a positive charge in the active site to facilitate C1'-N1 bond scission: protonation of His151 significantly lowers the free energy barrier for C1'-N1 bond dissociation compared to the situation with neutral His151. Shuttling a proton from His151 to the thymine base further reduces the activation free energy for glycosidic bond cleavage. Classical molecular dynamics simulations of the H151A mutant suggest that the mutation to the smaller, neutral, residue increases the water accessibility of the thymine base, rendering direct proton transfer from the bulk feasible. Quantum mechanical/molecular mechanical calculations of the glycosidic bond cleavage reaction in the H151A mutant show that the activation free energy is slightly lower than in the wild-type enzyme, explaining the experimentally observed higher reaction rates in this mutant.

  11. Solid State Bonding Mechanics In Extrusion And FSW: Experimental Tests And Numerical Analyses

    International Nuclear Information System (INIS)

    Buffa, G.; Fratini, L.; Donati, L.; Tomesani, L.

    2007-01-01

    In the paper the authors compare the different solid state bonding mechanics for both the processes of hollow profiles extrusion and Friction Stir Welding (FSW), through the results obtained from a wide experimental campaign on AA6082-T6 aluminum alloys. Microstructure evaluation, tensile tests and micro-hardness measurements realized on specimens extracted by samples of the two processes are discussed also by means of the results obtained from coupled FEM simulation of the processes

  12. Screw-vector bond graphs for kinetic-static modelling and analysis of mechanisms

    International Nuclear Information System (INIS)

    Bidard, Catherine

    1994-01-01

    This dissertation deals with the kinetic-static modelling and analysis of spatial mechanisms used in robotics systems. A framework is proposed, which embodies a geometrical and a network approach for kinetic-static modelling. For this purpose we use screw theory and bond graphs. A new form of bond graphs is introduced: the screw-vector bond graph, whose power variables are defined to be wrenches and twists expressed as intrinsic screw-vectors. The mechanism is then identified as a network, whose components are kinematic pairs and whose topology is described by a directed graph. A screw-vector Simple Junction Structure represents the topological constraints. Kinematic pairs are represented by one-port elements, defined by two reciprocal screw-vector spaces. Using dual bases of screw-vectors, a generic decomposition of kinematic pair elements is given. The reduction of kinetic-static models of series and parallel kinematic chains is used in order to derive kinetic-static functional models in geometric form. Thereupon, the computational causality assignment is adapted for the graphical analysis of the mobility and the functioning of spatial mechanisms, based on completely or incompletely specified models. (author) [fr

  13. Evolution of the bonding mechanism of ZnO under isotropic compression: A first-principles study

    International Nuclear Information System (INIS)

    Zhou, G.C.; Sun, L.Z.; Wang, J.B.; Zhong, X.L.; Zhou, Y.C.

    2008-01-01

    The electronic structure and the bonding mechanism of ZnO under isotropic pressure have been studied by using the full-potential linear augmented plane wave (FP-LAPW) method within the density-functional theory (DFT) based on LDA+U exchange correlation (EXC) potential. We used the theory of Atoms in Molecules (AIM) method to analyze the change of the charge transfer and the bonding strength under isotropic pressure. The results of the theoretical analysis show that charge transfer between Zn and O atomic basins nearly linearly increases with the increasing pressure. Charge density along the Zn-O bond increases under the high pressure. The bonding strength and the ionicity of Zn-O bond also increase with the increasing pressure. The linear evolution process of the bonding mechanism under isotropic pressure was shown clearly in the present paper

  14. Flexure mechanism-based parallelism measurements for chip-on-glass bonding

    International Nuclear Information System (INIS)

    Jung, Seung Won; Yun, Won Soo; Jin, Songwan; Jeong, Young Hun; Kim, Bo Sun

    2011-01-01

    Recently, liquid crystal displays (LCDs) have played vital roles in a variety of electronic devices such as televisions, cellular phones, and desktop/laptop monitors because of their enhanced volume, performance, and functionality. However, there is still a need for thinner LCD panels due to the trend of miniaturization in electronic applications. Thus, chip-on-glass (COG) bonding has become one of the most important aspects in the LCD panel manufacturing process. In this study, a novel sensor was developed to measure the parallelism between the tooltip planes of the bonding head and the backup of the COG main bonder, which has previously been estimated by prescale pressure films in industry. The sensor developed in this study is based on a flexure mechanism, and it can measure the total pressing force and the inclination angles in two directions that satisfy the quantitative definition of parallelism. To improve the measurement accuracy, the sensor was calibrated based on the estimation of the total pressing force and the inclination angles using the least-squares method. To verify the accuracy of the sensor, the estimation results for parallelism were compared with those from prescale pressure film measurements. In addition, the influence of parallelism on the bonding quality was experimentally demonstrated. The sensor was successfully applied to the measurement of parallelism in the COG-bonding process with an accuracy of more than three times that of the conventional method using prescale pressure films

  15. Investigation on the mechanism of nitrogen plasma modified PDMS bonding with SU-8

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Chengxin; Yuan, Yong J., E-mail: yongyuan@swjtu.edu.cn

    2016-02-28

    Graphical abstract: - Highlights: • Different nitrogen plasma processes modified PDMS bonding with SU-8 had been studied. • The effect of nitrogen plasma modification would produce the best result and the recovery of PDMS hydrophobicity could be delayed. - Abstract: Polydimethylsiloxane (PDMS) and SU-8 are both widely used for microfluidic system. However, it is difficult to permanently seal SU-8 microfluidic channels using PDMS with conventional methods. Previous efforts of combining these two materials mainly employed oxygen plasma modified PDMS. The nitrogen plasma modification of PDMS bonding with SU-8 is rarely studied in recent years. In this work, the mechanism of nitrogen plasma modified PDMS bonding with SU-8 was investigated. The fourier-transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS) and contact angle of a water droplet were used to analyze the nitrogen plasma modified surface and the hydrophilic stability of PDMS samples. Pull-off tests were used for estimating the bonding effect of interface between nitrogen plasma modified PDMS and SU-8.

  16. Quantum-mechanical analysis of the energetic contributions to π stacking in nucleic acids versus rise, twist, and slide.

    Science.gov (United States)

    Parker, Trent M; Hohenstein, Edward G; Parrish, Robert M; Hud, Nicholas V; Sherrill, C David

    2013-01-30

    Symmetry-adapted perturbation theory (SAPT) is applied to pairs of hydrogen-bonded nucleobases to obtain the energetic components of base stacking (electrostatic, exchange-repulsion, induction/polarization, and London dispersion interactions) and how they vary as a function of the helical parameters Rise, Twist, and Slide. Computed average values of Rise and Twist agree well with experimental data for B-form DNA from the Nucleic Acids Database, even though the model computations omitted the backbone atoms (suggesting that the backbone in B-form DNA is compatible with having the bases adopt their ideal stacking geometries). London dispersion forces are the most important attractive component in base stacking, followed by electrostatic interactions. At values of Rise typical of those in DNA (3.36 Å), the electrostatic contribution is nearly always attractive, providing further evidence for the importance of charge-penetration effects in π-π interactions (a term neglected in classical force fields). Comparison of the computed stacking energies with those from model complexes made of the "parent" nucleobases purine and 2-pyrimidone indicates that chemical substituents in DNA and RNA account for 20-40% of the base-stacking energy. A lack of correspondence between the SAPT results and experiment for Slide in RNA base-pair steps suggests that the backbone plays a larger role in determining stacking geometries in RNA than in B-form DNA. In comparisons of base-pair steps with thymine versus uracil, the thymine methyl group tends to enhance the strength of the stacking interaction through a combination of dispersion and electrosatic interactions.

  17. Mechanical and Non-Destructive Study of CFRP Adhesive Bonds Subjected to Pre-Bond Thermal Treatment and De-Icing Fluid Contamination

    Directory of Open Access Journals (Sweden)

    Paweł H. Malinowski

    2018-04-01

    Full Text Available Composite materials are commonly used in many branches of industry. One of the effective methods to join the carbon fibre reinforced polymer (CFRP parts includes the use of adhesives. There is a search on effective methods for quality assurance of bonded parts. In the research here reported the influence of surface pre-bond modification on the adhesive bonds of CFRP plates has been analyzed. Adherends surface modifications, to include defects affecting the bonding quality, were obtained through surface thermal treatment, surface contamination with de-icing fluid and a combination of both the previously described treatments. Characterization of bonded joints was performed by means of mechanical testing, ultrasounds and electromechanical impedance (EMI measurements. The study here proposed has also the aim to evaluate the ability of different destructive and non-destructive techniques to assess the quality of the bonds. While mechanical tests were strongly affected by the surface modifications, results obtained ultrasound and EMI test have demonstrate only a limited ability of these techniques to differentiate between the different samples. In fact, ultrasounds did not show any changes in the bondline, due to pre-bond modifications. However, this technique was able to detect delamination in CFRP for one of the samples thermally treated at 280 °C. Electromechanical impedance (EMI measurements showed similar behavior as mechanical tests for samples thermally treated at 260 °C and 280 °C, and for the sample whose surface modification was made with a combination of thermally and de-icing fluid treatments.

  18. Numerical investigations on the rebound phenomena and the bonding mechanisms in cold spray processes

    Science.gov (United States)

    Viscusi, A.

    2018-05-01

    Cold spray technology is a relatively new additive process allowing to create high quality metallic coatings, on both metallic and non-metallic substrates, without extensive heating of the powders sprayed. Upon impact with a target surface, conversion of kinetic energy to plastic deformation occurs, the solid particles deform and bond together. The actual bonding mechanism for cold spray particles is still not well understood, a high number of works has been carried out during the past two decades, several theories have been proposed to explain the adhesion/rebound mechanisms making the system ineffective for industrial applications. Therefore, the aim of this research activity is to better explain the complex adhesion/rebound phenomena into cold spray impact processes through numerical simulations; for this purpose, on the base of simplified hypothesis and results found in literature, an original 3D Finite Element Method (FEM) model of an aluminium particle impacting on an aluminium substrate was proposed. A cohesive behaviour algorithm was implemented in the particle-substrate contact regions aiming to simulate the bonding between the impacting particle and the substrate under specific working conditions. A rebound coefficient was also defined representing the particle residual energy. Different simulations were performed using a range of impact velocities and varying the interfacial cohesive strength. It was shown that at low impact velocities the rebound phenomenon is governed by the elastic energy stored in the system, meanwhile at high impact velocities, the rebound phenomenon is mainly due to the strain rate effects making the system mechanically stronger; therefore, a specific range of bonding velocities depending on substrate-particle contact area were found.

  19. PHYSICAL-MECHANICAL CHARACTERISTICS OF CEMENT-BONDED KENAF BAST FIBRES COMPOSITE BOARDS WITH DIFFERENT DENSITIES

    Directory of Open Access Journals (Sweden)

    B. AHMED AMEL

    2017-08-01

    Full Text Available This study was carried out to explore the potential of kenaf bast fibres (KBFs for production of cement-bonded kenaf composite boards (CBKCBs. More than 70% of the KBFs were of size >3.35 mm and length of 31±0.4 mm, therefore, they were used for CBKCBs production. The CBKCBs with the dimensions of 450 × 450 × 12 mm were produced using cement (C: KBF with proportion of (2:1 and different board densities (BD namely 1100, 1300 and 1500 kg/m3. The CBKCBs were first cured in a tank saturated with moisture for 7days, and then kept at room temperature for 21 days. Mechanical and physical properties of the CBKCBs were characterized with regards to their modulus of rupture (MOR, modulus of elasticity (MOE, internal bond (IB, water absorption (WA, and thickness swelling (TS. Results of the tested CBKCBs revealed that the MOR increased while the MOE decreased due to uniform distribution of KBFs. It was found that loading of KBFs has a negative influence on the internal bond (IB of the CBKCBs; the IB was reduced as KBFs tend to balling and making unmixed aggregates with the cement. These results showed that the CBKCB is a promising construction material that could potentially be used in different structural applications due to their good mechanical characteristics.

  20. Mechanics of Cutting and Boring. Part 7. Dynamics and Energetics of Axial Rotation Machines,

    Science.gov (United States)

    1981-12-01

    systematic analytical scheme that can be used to facilitate future work on the mechanics of cutting and boring machines. In the industrial sector, rock...Proceedings. Chapter 66, p. 1149-1158. Mellor, M. and I. Hawkes (1972) How to rate a hard-rock borer. World Construction, Sept, p. 21-23. (Also in Ingenieria

  1. Microstructure in HIP-bonded F82H steel and its mechanical properties after irradiation

    International Nuclear Information System (INIS)

    Furuya, K.; Wakai, E.

    2006-01-01

    A first primary blanket structure is composed of the low-activation steel, e.g. F82H, and is fabricated by using a solid hot isostatic pressing (HIP) bonding method. A partial mock-up of such a blanket structure was successfully fabricated. The tensile specimen including HIP-bonded region possessed a sufficient strength and elongation under a non-irradiated condition as reported in our previous studies. In this study, the microstructures of HIP interface before irradiation were observed by a TEM, and the effects of irradiation on mechanical properties of the HIP-bonded region were also examined. TEM observation and elemental analysis of the HIP-bonded region before the irradiation were performed by using a FE-TEM of HF-2000 equipped with EDX spectroscopy. Tensile specimens (type SS-3) were prepared from a HIP-bonded region and a plate region of the mock-up block. Neutron irradiation was performed up to about 1.9 dpa at about 523 K in JMTR. After the irradiation, tensile test was performed at temperatures of 295 and 523 K. After the tensile test, OM observation at the rupture region and SEM observation at the fracture surface were conducted, respectively. TEM observation and analytical results revealed that the HIP interface possessed many precipitates, and enriched peak spectrum of chromium was detected from the precipitates. In addition, aspect of the spectrum was qualitatively equivalent to that of M23C6 in grain boundaries of F82H steel. In result, the HIP boundary has many M23C6 which were generally seen in grain boundaries of F82H steel, and it can be mentioned that the HIP interface is, in this sense, a new grain boundary. Obvious HIP boundary was seen at rupture region of tensile specimens sampled from the HIP-bonded region, by the macroscopic observation. It means that rupture do not occur in the HIP interface. In result, it can be mentioned that bondability of the HIP interfaces is kept under the irradiation and testing conditions. The strength and

  2. Detailed analysis of surface asperity deformation mechanism in diffusion bonding of steel hollow structural components

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, C. [School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China); Laboratoire de Mecanique des Contacts et des Structures (LaMCoS), INSA Lyon, 20 Avenue des Sciences, F-69621 Villeurbanne Cedex (France); Li, H. [School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China); Li, M.Q., E-mail: zc9997242256@126.com [School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China)

    2016-05-15

    Graphical abstract: This study focused on the detailed analysis of surface asperity deformation mechanism in diffusion bonding of steel hollow structural component. A special surface with regular patterns was processed to be joined so as to observe the extent of surface asperity deformation under different applied bonding pressures. Fracture surface characteristic combined with surface roughness profiles distinctly revealed the enhanced surface asperity deformation as the applied pressure increases. The influence of surface asperity deformation mechanism on joint formation was analyzed: (a) surface asperity deformation not only directly expanded the interfacial contact areas, but also released deformation heat and caused defects, indirectly accelerating atomic diffusion, then benefits to void shrinkage; (b) surface asperity deformation readily introduced stored energy difference between two opposite sides of interface grain boundary, resulting in strain induced interface grain boundary migration. In addition, the influence of void on interface grain boundary migration was analyzed in detail. - Highlights: • A high quality hollow structural component has been fabricated by diffusion bonding. • Surface asperity deformation not only expands the interfacial contact areas, but also causes deformation heat and defects to improve the atomic diffusion. • Surface asperity deformation introduces the stored energy difference between the two opposite sides of interface grain boundary, leading to strain induced interface grain boundary migration. • The void exerts a dragging force on the interface grain boundary to retard or stop interface grain boundary migration. - Abstract: This study focused on the detailed analysis of surface asperity deformation mechanism in similar diffusion bonding as well as on the fabrication of high quality martensitic stainless steel hollow structural components. A special surface with regular patterns was processed to be joined so as to

  3. Study the bonding mechanism of binders on hydroxyapatite surface and mechanical properties for 3DP fabrication bone scaffolds.

    Science.gov (United States)

    Wei, Qinghua; Wang, Yanen; Li, Xinpei; Yang, Mingming; Chai, Weihong; Wang, Kai; zhang, Yingfeng

    2016-04-01

    In 3DP fabricating artificial bone scaffolds process, the interaction mechanism between binder and bioceramics power determines the microstructure and macro mechanical properties of Hydroxyapatite (HA) bone scaffold. In this study, we applied Molecular Dynamics (MD) methods to investigating the bonding mechanism and essence of binders on the HA crystallographic planes for 3DP fabrication bone scaffolds. The cohesive energy densities of binders and the binding energies, PCFs g(r), mechanical properties of binder/HA interaction models were analyzed through the MD simulation. Additionally, we prepared the HA bone scaffold specimens with different glues by 3DP additive manufacturing, and tested their mechanical properties by the electronic universal testing machine. The simulation results revealed that the relationship of the binding energies between binders and HA surface is consistent with the cohesive energy densities of binders, which is PAM/HA>PVA/HA>PVP/HA. The PCFs g(r) indicated that their interfacial interactions mainly attribute to the ionic bonds and hydrogen bonds which formed between the polar atoms, functional groups in binder polymer and the Ca, -OH in HA. The results of mechanical experiments verified the relationship of Young׳s modulus for three interaction models in simulation, which is PVA/HA>PAM/HA>PVP/HA. But the trend of compressive strength is PAM/HA>PVA/HA>PVP/HA, this is consistent with the binding energies of simulation. Therefore, the Young׳s modulus of bone scaffolds are limited by the Young׳s modulus of binders, and the compressive strength is mainly decided by the viscosity of binder. Finally, the major reasons for differences in mechanical properties between simulation and experiment were found, the space among HA pellets and the incomplete infiltration of glue were the main reasons influencing the mechanical properties of 3DP fabrication HA bone scaffolds. These results provide useful information in choosing binder for 3DP fabrication

  4. Mechanism of CO 2 Fixation by Ir I -X Bonds (X = OH, OR, N, C)

    KAUST Repository

    Vummaleti, Sai V. C.; Talarico, Giovanni; Nolan, Steven P.; Cavallo, Luigi; Poater, Albert

    2015-01-01

    Density functional theory calculations have been used to investigate the CO2 fixation mechanism proposed by Nolan et al. for the IrI complex [Ir(cod)(IiPr)(OH)] (1; cod = 1,5-cyclooctadiene; IiPr = 1,3-diisopropylimidazol-2-ylidene) and its derivatives. For 1, our results suggest that CO2 insertion is the rate-limiting step rather than the dimerization step. Additionally, in agreement with the experimental results, our results show that CO2 insertion into the Ir-OR1 (R1 = H, methyl, and phenyl) and Ir-N bonds is kinetically facile, and the calculated activation energies span a range of only 12.0-23.0 kcal/mol. Substantially higher values (35.0-50.0 kcal/mol) are reported for analogous Ir-C bonds. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Mechanism of CO 2 Fixation by Ir I -X Bonds (X = OH, OR, N, C)

    KAUST Repository

    Vummaleti, Sai V. C.

    2015-09-08

    Density functional theory calculations have been used to investigate the CO2 fixation mechanism proposed by Nolan et al. for the IrI complex [Ir(cod)(IiPr)(OH)] (1; cod = 1,5-cyclooctadiene; IiPr = 1,3-diisopropylimidazol-2-ylidene) and its derivatives. For 1, our results suggest that CO2 insertion is the rate-limiting step rather than the dimerization step. Additionally, in agreement with the experimental results, our results show that CO2 insertion into the Ir-OR1 (R1 = H, methyl, and phenyl) and Ir-N bonds is kinetically facile, and the calculated activation energies span a range of only 12.0-23.0 kcal/mol. Substantially higher values (35.0-50.0 kcal/mol) are reported for analogous Ir-C bonds. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Biomechanics and energetics of walking in powered ankle exoskeletons using myoelectric control versus mechanically intrinsic control.

    Science.gov (United States)

    Koller, Jeffrey R; Remy, C David; Ferris, Daniel P

    2018-05-25

    Controllers for assistive robotic devices can be divided into two main categories: controllers using neural signals and controllers using mechanically intrinsic signals. Both approaches are prevalent in research devices, but a direct comparison between the two could provide insight into their relative advantages and disadvantages. We studied subjects walking with robotic ankle exoskeletons using two different control modes: dynamic gain proportional myoelectric control based on soleus muscle activity (neural signal), and timing-based mechanically intrinsic control based on gait events (mechanically intrinsic signal). We hypothesized that subjects would have different measures of metabolic work rate between the two controllers as we predicted subjects would use each controller in a unique manner due to one being dependent on muscle recruitment and the other not. The two controllers had the same average actuation signal as we used the control signals from walking with the myoelectric controller to shape the mechanically intrinsic control signal. The difference being the myoelectric controller allowed step-to-step variation in the actuation signals controlled by the user's soleus muscle recruitment while the timing-based controller had the same actuation signal with each step regardless of muscle recruitment. We observed no statistically significant difference in metabolic work rate between the two controllers. Subjects walked with 11% less soleus activity during mid and late stance and significantly less peak soleus recruitment when using the timing-based controller than when using the myoelectric controller. While walking with the myoelectric controller, subjects walked with significantly higher average positive and negative total ankle power compared to walking with the timing-based controller. We interpret the reduced ankle power and muscle activity with the timing-based controller relative to the myoelectric controller to result from greater slacking effects

  7. Role of hydrogen bonds in the reaction mechanism of chalcone isomerase.

    Science.gov (United States)

    Jez, Joseph M; Bowman, Marianne E; Noel, Joseph P

    2002-04-23

    In flavonoid, isoflavonoid, and anthocyanin biosynthesis, chalcone isomerase (CHI) catalyzes the intramolecular cyclization of chalcones into (S)-flavanones with a second-order rate constant that approaches the diffusion-controlled limit. The three-dimensional structures of alfalfa CHI complexed with different flavanones indicate that two sets of hydrogen bonds may possess critical roles in catalysis. The first set of interactions includes two conserved amino acids (Thr48 and Tyr106) that mediate a hydrogen bond network with two active site water molecules. The second set of hydrogen bonds occurs between the flavanone 7-hydroxyl group and two active site residues (Asn113 and Thr190). Comparison of the steady-state kinetic parameters of wild-type and mutant CHIs demonstrates that efficient cyclization of various chalcones into their respective flavanones requires both sets of contacts. For example, the T48A, T48S, Y106F, N113A, and T190A mutants exhibit 1550-, 3-, 30-, 7-, and 6-fold reductions in k(cat) and 2-3-fold changes in K(m) with 4,2',4'-trihydroxychalcone as a substrate. Kinetic comparisons of the pH-dependence of the reactions catalyzed by wild-type and mutant enzymes indicate that the active site hydrogen bonds contributed by these four residues do not significantly alter the pK(a) of the intramolecular cyclization reaction. Determinations of solvent kinetic isotope and solvent viscosity effects for wild-type and mutant enzymes reveal a change from a diffusion-controlled reaction to one limited by chemistry in the T48A and Y106F mutants. The X-ray crystal structures of the T48A and Y106F mutants support the assertion that the observed kinetic effects result from the loss of key hydrogen bonds at the CHI active site. Our results are consistent with a reaction mechanism for CHI in which Thr48 polarizes the ketone of the substrate and Tyr106 stabilizes a key catalytic water molecule. Hydrogen bonds contributed by Asn113 and Thr190 provide additional

  8. Shock-induced electrical activity in polymeric solids. A mechanically induced bond scission model

    International Nuclear Information System (INIS)

    Graham, R.A.

    1979-01-01

    When polymeric solids are subjected to high-pressure shock loading, two anomalous electrical phenomena, shock-induced conduction and shock-induced polarization, are observed. The present paper proposes a model of mechanically induced bond scission within the shock front to account for the effects. An experimental study of shock-induced polarization in poly(pyromellitimide) (Vespel SP-1) is reported for shock compressions from 17 to 23% (pressures from 2.5 to 5.4 GPa). Poly(pyromellitimide) is found to be a strong generator of such polarization and the polarization is found to reflect an irreversible or highly hysteretic process. The present measurements are combined with prior measurements to establish a correlation between monomer structure and strength of shock-induced polarization; feeble signals are observed in the simpler monomer repeat units of poly(tetrafluoroethylene) and polyethylene while the strongest signals are observed in more complex monomers of poly(methyl methacrylate) and poly(pyromellitimide). It is also noted that there is an apparent correlation between shock-induced conduction and shock-induced polarization. Such shock-induced electrical activity is also found to be well correlated with the propensity for mechanical bond scission observed in experiments carried out in conventional mechanochemical studies. The bond scission model can account for characteristics observed for electrical activity in shock-loaded polymers and their correlation to monomer structure. Localization of elastic energy within the monomer repeat unit or along the main chain leads to the different propensities for bond scission and resulting shock-induced electrical activity

  9. Hydrogen-Bonded Polymer-Small Molecule Complexes with Tunable Mechanical Properties.

    Science.gov (United States)

    Liu, Tianqi; Peng, Xin; Chen, Ya-Nan; Bai, Qing-Wen; Shang, Cong; Zhang, Lin; Wang, Huiliang

    2018-03-13

    A novel type of polymeric material with tunable mechanical properties is fabricated from polymers and small molecules that can form hydrogen-bonded intermolecular complexes (IMCs). In this work, poly(vinyl alcohol) (PVA)-glycerol hydrogels are first prepared, and then they are dried to form IMCs. The tensile strengths and moduli of IMCs decrease dramatically with increasing glycerol content, while the elongations increase gradually. The mechanical properties are comparable with or even superior to those of common engineering plastics and rubbers. The IMCs with high glycerol content also show excellent flexibility and cold-resistance at subzero temperatures. Cyclic tensile and stress relaxation tests prove that there is an effective energy dissipation mechanism in IMCs and dynamic mechanical analysis confirms their physical crosslinking nature. FTIR and NMR characterizations prove the existence of hydrogen bonding between glycerol and PVA chains, which suppresses the crystallization of PVA from X-ray diffraction measurement. These PVA-glycerol IMCs may find potential applications in barrier films, biomedical packaging, etc., in the future. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Backward emission mechanism of energetic protons studied from two-particle correlations in 800 MeV proton-nucleus collisions

    International Nuclear Information System (INIS)

    Miake, Yasuo

    1982-07-01

    The production mechanism of backward energetic protons was studied in 800 MeV proton-nucleus collision from the measurement of two-particle correlation over a wide range of kinematic regions. The backward energetic protons at 118 deg were measured in coincidence with the particles emitted in the angular range from 15 deg to 100 deg. Both in-plane and out-of-plane coincidences were measured. The backward energetic protons were detected with a delta E-E counter in a momentum region from 350 to 750 MeV/c, whereas the coincident particles were detected with a magnetic spectrometer in the momentum region from 450 to 2000 MeV/c. The reaction process of the backward protons were decomposed into six categories by the measurement of the associated particles, p or d. The momentum spectra, angular distribution and the target mass dependence of these components were studied. The component of p-p QES was well reproduced by the PW1A model, but the backward energetic protons were not from this process. The momenta of two nucleons inside the quasi-deuteron are highly correlated. The components of p-p non-QES and p-p out-of-plane are the main components of the backward energetic proton production. (Kako, I.)

  11. Mechanism and energetics of dislocation cross-slip in hcp metals

    Science.gov (United States)

    Wu, Zhaoxuan; Curtin, W. A.

    2016-10-01

    Hexagonal close-packed (hcp) metals such as Mg, Ti, and Zr are lightweight and/or durable metals with critical structural applications in the automotive (Mg), aerospace (Ti), and nuclear (Zr) industries. The hcp structure, however, brings significant complications in the mechanisms of plastic deformation, strengthening, and ductility, and these complications pose significant challenges in advancing the science and engineering of these metals. In hcp metals, generalized plasticity requires the activation of slip on pyramidal planes, but the structure, motion, and cross-slip of the associated dislocations are not well established even though they determine ductility and influence strengthening. Here, atomistic simulations in Mg reveal the unusual mechanism of dislocation cross-slip between pyramidal I and II planes, which occurs by cross-slip of the individual partial dislocations. The energy barrier is controlled by a fundamental step/jog energy and the near-core energy difference between pyramidal dislocations. The near-core energy difference can be changed by nonglide stresses, leading to tension-compression asymmetry and even a switch in absolute stability from one glide plane to the other, both features observed experimentally in Mg, Ti, and their alloys. The unique cross-slip mechanism is governed by common features of the generalized stacking fault energy surfaces of hcp pyramidal planes and is thus expected to be generic to all hcp metals. An analytical model is developed to predict the cross-slip barrier as a function of the near-core energy difference and applied stresses and quantifies the controlling features of cross-slip and pyramidal I/II stability across the family of hcp metals.

  12. Contribution of elastic tissues to the mechanics and energetics of muscle function during movement.

    Science.gov (United States)

    Roberts, Thomas J

    2016-01-01

    Muscle force production occurs within an environment of tissues that exhibit spring-like behavior, and this elasticity is a critical determinant of muscle performance during locomotion. Muscle force and power output both depend on the speed of contraction, as described by the isotonic force-velocity curve. By influencing the speed of contractile elements, elastic structures can have a profound effect on muscle force, power and work. In very rapid movements, elastic mechanisms can amplify muscle power by storing the work of muscle contraction slowly and releasing it rapidly. When energy must be dissipated rapidly, such as in landing from a jump, energy stored rapidly in elastic elements can be released more slowly to stretch muscle contractile elements, reducing the power input to muscle and possibly protecting it from damage. Elastic mechanisms identified so far rely primarily on in-series tendons, but many structures within muscles exhibit spring-like properties. Actomyosin cross-bridges, actin and myosin filaments, titin, and the connective tissue scaffolding of the extracellular matrix all have the potential to store and recover elastic energy during muscle contraction. The potential contribution of these elements can be assessed from their stiffness and estimates of the strain they undergo during muscle function. Such calculations provide boundaries for the possible roles these springs might play in locomotion, and may help to direct future studies of the uses of elastic elements in muscle. © 2016. Published by The Company of Biologists Ltd.

  13. Influence of heat-pretreatments on the microstructural and mechanical properties of galfan-coated metal bonds

    Science.gov (United States)

    Hordych, Illia; Rodman, Dmytro; Nürnberger, Florian; Schmidt, Hans Christian; Orive, Alejandro Gonzalez; Homberg, Werner; Grundmeier, Guido; Maier, Hans Jürgen

    2018-05-01

    In the present study, heat-treatment assisted bonding of galfan-coated low-carbon steel sheets was investigated. Steel sheets were bonded by cold rolling subsequently to a heat treatment in the temperature range from 400 °C to 550°C. The reduction ratio during cold rolling was varied in the range from 50% to 80%. Such high reduction ratios were achieved by splitting the bonding process into three stages. By employing heat-treatments, the mechanical properties of the bonds were improved. The heat-pretreatment allowed the formation of brittle intermetallic phases that were easily fractured in the rolling gap during the bonding process. Thus, juvenile non-oxidized surfaces were formed, which facilitated the bonding between the steel layers, and thus increased the bond strength. The intermetallic phases were actively formed at temperatures of 450 °C and above; however increasing temperatures resulted in decreasing mechanical properties due to oxidation processes. The local microstructure was analyzed by scanning electron microscopy in order to characterize the contact zone on the micro level with a focus on the formation of intermetallic phases. The mechanical properties were determined in tensile shear tests. Interestingly, it was found that the galfan coating allowed for bonding at room temperature, and the aluminum fraction was primarily responsible for the enhanced oxide formation during the heat-pretreatment.

  14. [The mechanism of phenoptosis: I. Age-dependent decrease of the overall rate of protein synthesis is caused by the programmed attenuation of bio-energetics].

    Science.gov (United States)

    Trubitsyn, A G

    2009-01-01

    The age-dependent degradation of all vital processes of an organism can be result of influences of destructive factors (the stochastic mechanism of aging), or effect of realizations of the genetic program (phenoptosis). The stochastic free-radical theory of aging dominating now contradicts the set of empirical data, and the semicentenial attempts to create the means to slow down aging did not give any practical results. It makes obvious that the stochastic mechanism of aging is incorrect. At the same time, the alternative mechanism of the programmed aging is not developed yet but preconditions for it development have already been created. It is shown that the genes controlling process of aging exist (contrary to the customary opinion) and the increase in the level of damaged macromolecules (basic postulate of the free-radical theory) can be explained by programmed attenuation of bio-energetics. As the bio-energetics is a driving force of all vital processes, decrease of its level is capable to cause degradation of all functions of an organism. However to transform this postulate into a basis of the theory of phenoptosis it is necessary to show, that attenuation of bio-energetics predetermines such fundamental processes accompanying aging as decrease of the overall rate of protein biosynthesis, restriction of cellular proliferations (Hayflick limit), loss of telomeres etc. This article is the first step in this direction: the natural mechanism of interaction of overall rate of protein synthesis with a level of cellular bio-energetics is shown. This is built-in into the translation machine and based on dependence of recirculation rate of eukaryotic initiation factor 2 (elF2) from ATP/ADP value that is created by mitochondrial bio-energetic machine.

  15. Physico-mechanical properties of plywood bonded with ecological adhesives from Acacia mollissima tannins and lignosulfonates

    Science.gov (United States)

    Rhazi, Naima; Oumam, Mina; Sesbou, Abdessadek; Hannache, Hassan; Charrier-El Bouhtoury, Fatima

    2017-06-01

    The objective of this research was to develop ecological adhesives for bonding plywood panels using lignosulfonates, a common waste product of the wood pulp industry, and natural tannin extracted from Moroccan bark of Acacia mollissima using different process. Natural tannin and lignin were used in wood adhesives formulation to substitute resins based on phenol and formaldehyde. To achieve this, the lignosulfonates were glyoxalated to enhance their reactivity and the used tannins obtained by three different extraction methods were compared with commercial mimosa tannin. The proportion of Acacia mollissima tannins and lignosulfonates, the pressing time, the pressing temperature, and the pressure used were studied to improve mechanical properties, and bonding quality of plywood panel. The properties of plywood panels produced with these adhesives were tested in accordance with normative tests. Thus, the tensile strength, and the shear strength were measured. The results showed that the performance of the plywood panels made using biobased tannin adhesives was influenced by physical conditions such as pressure, press temperature as well as by chemical conditions, such as the tannin-lignin ratio. It exhibited excellent mechanical properties comparable to commercially available phenol-formaldehyde plywood adhesives. This study showed that biobased adhesives formulations presented good and higher mechanical performance and no formaldehyde emission. Contribution to the topical issue "Materials for Energy harvesting, conversion and storage II (ICOME 2016)", edited by Jean-Michel Nunzi, Rachid Bennacer and Mohammed El Ganaoui

  16. Mechanical, antibacterial and bond strength properties of nano-titanium-enriched glass ionomer cement

    Directory of Open Access Journals (Sweden)

    Rene GARCIA-CONTRERAS

    2015-06-01

    Full Text Available The use of nanoparticles (NPs has become a significant area of research in Dentistry. Objective The aim of this study was to investigate the physical, antibacterial activity and bond strength properties of conventional base, core build and restorative of glass ionomer cement (GIC compared to GIC supplemented with titanium dioxide (TiO2 nanopowder at 3% and 5% (w/w. Material and Methods Vickers microhardness was estimated with diamond indenter. Compressive and flexural strengths were analyzed in a universal testing machine. Specimens were bonded to enamel and dentine, and tested for shear bond strength in a universal testing machine. Specimens were incubated with S. mutans suspension for evaluating antibacterial activity. Surface analysis of restorative conventional and modified GIC was performed with SEM and EDS. The analyses were carried out with Kolmogorov-Smirnov, ANOVA (post-hoc, Tukey test, Kruskal-Wallis, and Mann Whitney. Results Conventional GIC and GIC modified with TiO2 nanopowder for the base/liner cement and core build showed no differences for mechanical, antibacterial, and shear bond properties (p>0.05. In contrast, the supplementation of TiO2 NPs to restorative GIC significantly improved Vickers microhardness (p<0.05, flexural and compressive strength (p<0.05, and antibacterial activity (p<0.001, without interfering with adhesion to enamel and dentin. Conclusion GIC supplemented with TiO2 NPs (FX-II is a promising material for restoration because of its potential antibacterial activity and durable restoration to withstand the mastication force.

  17. Epiphytes modulate Posidonia oceanica photosynthetic production, energetic balance, antioxidant mechanisms and oxidative damage

    Directory of Open Access Journals (Sweden)

    Monya Mendes Costa

    2015-12-01

    Full Text Available Epiphytes impose physical barriers to light penetration into seagrass leaves causing shading, which may decrease the production of oxygen reactive species (ROS, but also constitute a physical aggression that may trigger the production of ROS, leading to oxidative damage. Here we investigate the effects of epiphytes on Posidonia oceanica under both interactive perspectives, light attenuation and oxidative stress. Specifically the role of epiphytes in net photosynthesis, chlorophyll a and b, photoprotection (Violaxanthin+Anteraxanthin+Zeaxanthin cycle, soluble sugar and starch contents, enzymatic (ascorbate peroxidase (APX and dehydroascorbate reductase (DHAR and global (trolox equivalent antioxidant capacity (TEAC and oxygen radical antioxidant capacity (ORAC antioxidant responses, phenolics and oxidative damage (malondialdehyde are tested. Leaves with epiphytes showed higher chlorophyll b and lower content in VAZ cycle carotenoids. Epiphyte shading was the probable reason for the lower VAZ de-epoxidation-ratio of leaves with epiphytes. In spite of being shaded, leaves with epiphytes showed higher antioxidant levels, indicating that epiphytes trigger the production of ROS. Both ORAC and TEAC and also APX and DHAR activities were higher in leaves with epiphytes, indicating that this response was related with its presence. Malondialdehyde concentrations also suggest oxidative damage caused by epiphytes. We conclude that the epiphyte load causes oxidative stress in P. oceanica and the mechanisms to scavenge ROS were not completely effective to avoid cell damage.

  18. Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams.

    Science.gov (United States)

    Galassi, M E; Champion, C; Weck, P F; Rivarola, R D; Fojón, O; Hanssen, J

    2012-04-07

    Among the numerous constituents of eukaryotic cells, the DNA macromolecule is considered as the most important critical target for radiation-induced damages. However, up to now ion-induced collisions on DNA components remain scarcely approached and theoretical support is still lacking for describing the main ionizing processes. In this context, we here report a theoretical description of the proton-induced ionization of the DNA and RNA bases as well as the sugar-phosphate backbone. Two different quantum-mechanical models are proposed: the first one based on a continuum distorted wave-eikonal initial state treatment and the second perturbative one developed within the first Born approximation with correct boundary conditions (CB1). Besides, the molecular structure information of the biological targets studied here was determined by ab initio calculations with the Gaussian 09 software at the restricted Hartree-Fock level of theory with geometry optimization. Doubly, singly differential and total ionization cross sections also provided by the two models were compared for a large range of incident and ejection energies and a very good agreement was observed for all the configurations investigated. Finally, in comparison with the rare experiment, we have noted a large underestimation of the total ionization cross sections of uracil impacted by 80 keV protons,whereas a very good agreement was shown with the recently reported ionization cross sections for protons on adenine, at both the differential and the total scale.

  19. [The bonding mechanisms of base metals for metal-ceramic crown microstructure analysis of bonding agent and gold bond between porcelain and base metals].

    Science.gov (United States)

    Wang, C C; Hsu, C S

    1996-06-01

    The use of base metal alloys for porcelain fused to a metal crown and bridges has increased recently because of lower price, high hardness, high tensile strength and high elastic modulus. The addition of beryllium to base metal alloys increased fluidity and improved casting fitness. Beryllium also controlled surface oxidation and bonding strength. The bonding agent and gold bonding agent also affected the bonding strength between porcelain and metal alloys. Four commercially available ceramic base alloys were studied (two alloys contained beryllium element, another two did not). The purpose of this investigation was to study the microstructure between porcelain matrix, bonding agent and alloy matrix interfaces. A scanning electron micro-probe analyzer and energy dispersive X-ray spectroscopy (EDXS) were used to study the distribution of elements (Ni, Cr, Mo, Cu, O, Si, Sn, Al) in four base alloys. The following results were obtained: 1. The thickness of the oxidized layer of Rexillium III alloy and Unitbond alloy (contained beryllium) was thinner than Unibond alloy and Wiron 88 alloy (no beryllium). 2. The thickness of the oxidized layer of alloys in air (10 minutes and 30 minutes) was thinner in Unitbond (2.45 microns and 3.80 microns) and thicker in Wiron 88 (4.39 microns and 5.96 microns). 3. The thickness of the oxidized layer occurring for a duration of ten minutes (in vaccum) showed that the Rexillium III alloy was the thinnest (1.93 microns), and Wiron 88 alloy was the thickest (2.30 microns). But in thirty minutes (vacuum), Unitbond alloy was the thinnest (3.37 microns), and Wiron 88 alloy was the thickest (5.51 microns). 4. The intensity of Cr elements was increased obviously near the interface between Unitbond alloy, Wiron 88 alloy (no beryllium) and oxidized layer, but the intensity of Ni and Mo elements was slightly increased. The intensity of Cr element was not increased markedly between Rexillium III alloy, Unitbond alloy (beryllium) and oxidized

  20. Decomposition mechanisms and kinetics of novel energetic molecules BNFF-1 and ANFF-1: quantum-chemical modeling.

    Science.gov (United States)

    Tsyshevsky, Roman V; Kuklja, Maija M

    2013-07-18

    Decomposition mechanisms, activation barriers, Arrhenius parameters, and reaction kinetics of the novel explosive compounds, 3,4-bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (BNFF-1), and 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (ANFF-1) were explored by means of density functional theory with a range of functionals combined with variational transition state theory. BNFF-1 and ANFF-1 were recently suggested to be good candidates for insensitive high energy density materials. Our modeling reveals that the decomposition initiation in both BNFF-1 and ANFF-1 molecules is triggered by ring cleavage reactions while the further process is defined by a competition between two major pathways, the fast C-NO₂ homolysis and slow nitro-nitrite isomerization releasing NO. We discuss insights on design of new energetic materials with targeted properties gained from our modeling.

  1. Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling

    Directory of Open Access Journals (Sweden)

    Maija M. Kuklja

    2013-07-01

    Full Text Available Decomposition mechanisms, activation barriers, Arrhenius parameters, and reaction kinetics of the novel explosive compounds, 3,4-bis(4-nitro-1,2,5-oxadiazol-3-yl-1,2,5-oxadiazole (BNFF-1, and 3-(4-amino-1,2,5-oxadiazol-3-yl-4-(4-nitro-1,2,5-oxadiazol-3-yl-1,2,5-oxadiazole (ANFF-1 were explored by means of density functional theory with a range of functionals combined with variational transition state theory. BNFF-1 and ANFF-1 were recently suggested to be good candidates for insensitive high energy density materials. Our modeling reveals that the decomposition initiation in both BNFF-1 and ANFF-1 molecules is triggered by ring cleavage reactions while the further process is defined by a competition between two major pathways, the fast C-NO2 homolysis and slow nitro-nitrite isomerization releasing NO. We discuss insights on design of new energetic materials with targeted properties gained from our modeling.

  2. A parametric study of surface roughness and bonding mechanisms of aluminum alloys with epoxies: a molecular dynamics simulation

    Science.gov (United States)

    Timilsina, Rajendra; Termaath, Stephanie

    The marine environment is highly aggressive towards most materials. However, aluminium-magnesium alloys (Al-Mg, specifically, 5xxx series) have exceptionally long service life in such aggressive marine environments. For instance, an Al-Mg alloy, AA5083, is extensively used in naval structures because of its good mechanical strength, formability, seawater corrosion resistance and weldability. However, bonding mechanisms of these alloys with epoxies in a rough surface environment are not fully understood yet. It requires a rigorous investigation at molecular or atomic levels. We performed a molecular dynamics simulation to study an adherend surface preparation and surface bonding mechanisms of Al-Mg alloy (AA5083) with different epoxies by developing several computer models. Various distributions of surface roughness are introduced in the models and performed molecular dynamics simulations. Formation of a beta phase (Al3Mg2) , microstructures, bonding energies at the interface, bonding strengths and durability are investigated. Office of Naval Research.

  3. Continuum theory of fibrous tissue damage mechanics using bond kinetics: application to cartilage tissue engineering.

    Science.gov (United States)

    Nims, Robert J; Durney, Krista M; Cigan, Alexander D; Dusséaux, Antoine; Hung, Clark T; Ateshian, Gerard A

    2016-02-06

    This study presents a damage mechanics framework that employs observable state variables to describe damage in isotropic or anisotropic fibrous tissues. In this mixture theory framework, damage is tracked by the mass fraction of bonds that have broken. Anisotropic damage is subsumed in the assumption that multiple bond species may coexist in a material, each having its own damage behaviour. This approach recovers the classical damage mechanics formulation for isotropic materials, but does not appeal to a tensorial damage measure for anisotropic materials. In contrast with the classical approach, the use of observable state variables for damage allows direct comparison of model predictions to experimental damage measures, such as biochemical assays or Raman spectroscopy. Investigations of damage in discrete fibre distributions demonstrate that the resilience to damage increases with the number of fibre bundles; idealizing fibrous tissues using continuous fibre distribution models precludes the modelling of damage. This damage framework was used to test and validate the hypothesis that growth of cartilage constructs can lead to damage of the synthesized collagen matrix due to excessive swelling caused by synthesized glycosaminoglycans. Therefore, alternative strategies must be implemented in tissue engineering studies to prevent collagen damage during the growth process.

  4. Corrosion Mechanism and Bond-Strength Study on Galvanized Steel in Concrete Environment

    Energy Technology Data Exchange (ETDEWEB)

    Kouril, M.; Pokorny, P.; Stoulil, J. [University of Chemistry and Technology, Prague (Czech Republic)

    2017-04-15

    Zinc coating on carbon steels give the higher corrosion resistance in chloride containing environments and in carbonated concrete. However, hydrogen evolution accompanies the corrosion of zinc in the initial activity in fresh concrete, which can lead to the formation of a porous structure at the reinforcement -concrete interface, which can potentially reduce the bond-strength of the reinforcement with concrete. The present study examines the mechanism of the corrosion of hot-dip galvanized steel in detail, as in the model pore solutions and real concrete. Calcium ion plays an important role in the corrosion mechanism, as it prevents the formation of passive layers on zinc at an elevated alkalinity. The corrosion rate of galvanized steel decreases in accordance with the exposure time; however, the reason for this is not the zinc transition into passivity, but the consumption of the less corrosion-resistant phases of hot-dip galvanizing in the concrete environment. The results on the electrochemical tests have been confirmed by the bond-strength test for the reinforcement of concrete and by evaluating the porosity of the cement adjacent to the reinforcement.

  5. 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.

  6. Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures

    International Nuclear Information System (INIS)

    Guo Feng; Hu Hai-Quan; Zhang Hong; Cheng Xin-Lu

    2014-01-01

    To probe the behavior of hydrogen bonds in solid energetic materials, we conduct ReaxFF and SCC–DFTB molecular dynamics simulations of crystalline TATB, RDX, and DATB. By comparing the intra- and inter-molecular hydrogen bonding rates, we find that the crystal structures are stabilized by inter-molecular hydrogen bond networks. Under high-pressure, the inter- and intra-molecular hydrogen bonds in solid TATB and DATB are nearly equivalent. The hydrogen bonds in solid TATB and DATB are much shorter than in solid RDX, which suggests strong hydrogen bond interactions existing in these energetic materials. Stretching of the C–H bond is observed in solid RDX, which may lead to further decomposition and even detonation. (condensed matter: structural, mechanical, and thermal properties)

  7. Surface/subsurface observation and removal mechanisms of ground reaction bonded silicon carbide

    Science.gov (United States)

    Yao, Wang; Zhang, Yu-Min; Han, Jie-cai; Zhang, Yun-long; Zhang, Jian-han; Zhou, Yu-feng; Han, Yuan-yuan

    2006-01-01

    Reaction Bonded Silicon Carbide (RBSiC) has long been recognized as a promising material for optical applications because of its unique combination of favorable properties and low-cost fabrication. Grinding of silicon carbide is difficult because of its high hardness and brittleness. Grinding often induces surface and subsurface damage, residual stress and other types of damage, which have great influence on the ceramic components for optical application. In this paper, surface integrity, subsurface damage and material removal mechanisms of RBSiC ground using diamond grinding wheel on creep-feed surface grinding machine are investigated. The surface and subsurface are studied with scanning electron microscopy (SEM) and optical microscopy. The effects of grinding conditions on surface and subsurface damage are discussed. This research links the surface roughness, surface and subsurface cracks to grinding parameters and provides valuable insights into the material removal mechanism and the dependence of grind induced damage on grinding conditions.

  8. Mechanical properties considerations for use of epoxy insulators and bonded joints in neutral beam ion sources

    International Nuclear Information System (INIS)

    Doll, D.W.; Trester, P.W.; Staley, H.G.

    1981-10-01

    In the Doublet III (D-III) neutral beam injectors, cast, rigid-epoxy insulators are joined to the AISI 304 stainless steel corona rings with semi-rigid epoxy adhesive. Selected mechanical properties of these materials were measured between 11 0 C and 65 0 C, well below the material temperature limits, to identify the trends and to confirm adequate mechanical strength for the insulators. Significant creep deformation was measured at 22 0 C. Empirical relationships were developed to predict long term strain over a range of stress and temperature of design interest. Delayed failure was observed in bonded specimens at stress levels well below the ultimate strength. In order to protect the D-III neutral beam ion source epoxy from elevated temperature effects, a chill was installed in the cooling water circuit. Outgassing measurements of the insulator epoxy were made and found to be low and primarily H 2 O

  9. Controlling Hydrogel Mechanics via Bio-Inspired Polymer-Nanoparticle Bond Dynamics.

    Science.gov (United States)

    Li, Qiaochu; Barrett, Devin G; Messersmith, Phillip B; Holten-Andersen, Niels

    2016-01-26

    Interactions between polymer molecules and inorganic nanoparticles can play a dominant role in nanocomposite material mechanics, yet control of such interfacial interaction dynamics remains a significant challenge particularly in water. This study presents insights on how to engineer hydrogel material mechanics via nanoparticle interface-controlled cross-link dynamics. Inspired by the adhesive chemistry in mussel threads, we have incorporated iron oxide nanoparticles (Fe3O4 NPs) into a catechol-modified polymer network to obtain hydrogels cross-linked via reversible metal-coordination bonds at Fe3O4 NP surfaces. Unique material mechanics result from the supra-molecular cross-link structure dynamics in the gels; in contrast to the previously reported fluid-like dynamics of transient catechol-Fe(3+) cross-links, the catechol-Fe3O4 NP structures provide solid-like yet reversible hydrogel mechanics. The structurally controlled hierarchical mechanics presented here suggest how to develop hydrogels with remote-controlled self-healing dynamics.

  10. Bonding Strength Effects in Hydro-Mechanical Coupling Transport in Granular Porous Media by Pore-Scale Modeling

    Directory of Open Access Journals (Sweden)

    Zhiqiang Chen

    2016-03-01

    Full Text Available The hydro-mechanical coupling transport process of sand production is numerically investigated with special attention paid to the bonding effect between sand grains. By coupling the lattice Boltzmann method (LBM and the discrete element method (DEM, we are able to capture particles movements and fluid flows simultaneously. In order to account for the bonding effects on sand production, a contact bond model is introduced into the LBM-DEM framework. Our simulations first examine the experimental observation of “initial sand production is evoked by localized failure” and then show that the bonding or cement plays an important role in sand production. Lower bonding strength will lead to more sand production than higher bonding strength. It is also found that the influence of flow rate on sand production depends on the bonding strength in cemented granular media, and for low bonding strength sample, the higher the flow rate is, the more severe the erosion found in localized failure zone becomes.

  11. A simple model to estimate plantarflexor muscle-tendon mechanics and energetics during walking with elastic ankle exoskeletons

    Science.gov (United States)

    Sawicki, Gregory S.; Khan, Nabil S.

    2016-01-01

    Goal A recent experiment demonstrated that when humans wear unpowered elastic ankle exoskeletons with intermediate spring stiffness they can reduce their metabolic energy cost to walk by ~7%. Springs that are too compliant or too stiff have little benefit. The purpose of this study was to use modeling and simulation to explore the muscle-level mechanisms for the ‘sweet-spot’ in stiffness during exoskeleton assisted walking. Methods We developed a simple lumped, uniarticular musculoskeletal model of the plantarflexors operating in parallel with an elastic ‘exo-tendon’. Using an inverse approach with constrained kinematics and kinetics, we rapidly simulated human walking over a range of exoskeleton stiffness values and examined the underlying neuromechanics and energetics of the biological plantarflexors. Results Stiffer ankle exoskeleton springs resulted in larger decreases in plantarflexor muscle forces, activations and metabolic energy consumption. However, in the process of unloading the compliant biological muscle-tendon unit (MTU), the muscle fascicles (CE) experienced larger excursions that negatively impacted series elastic element (SEE) recoil that is characteristic of a tuned ‘catapult mechanism’. Conclusion The combination of disrupted muscle-tendon dynamics and the need to produce compensatory forces/moments to maintain overall net ankle moment invariance could explain the ‘sweet spot’ in metabolic performance at intermediate ankle exoskeleton stiffness. Future work will aim to provide experimental evidence to support the model predictions presented here using ultrasound imaging of muscle-level dynamics during walking with elastic ankle exoskeletons. Significance Engineers must account for the muscle-level effects of exoskeleton designs in order to achieve maximal performance objectives. PMID:26485350

  12. Role of interatomic bonding in the mechanical anisotropy and interlayer cohesion of CSH crystals

    Energy Technology Data Exchange (ETDEWEB)

    Dharmawardhana, C.C. [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States); Misra, A. [Department of Civil, Environmental, and Architectural Engineering, University of Kansas, Lawrence, KS 66045 (United States); Aryal, S.; Rulis, P. [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States); Ching, W.Y., E-mail: ccdxz8@mail.umkc.edu [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States)

    2013-10-15

    Atomic scale properties of calcium silicate hydrate (CSH), the main binding phase of hardened Portland cement, are not well understood. Over a century of intense research has identified almost 50 different crystalline CSH minerals which are mainly categorized by their Ca/Si ratio. The electronic structure and interatomic bonding in four major CSH crystalline phases with structures close to those found in hardened cement are investigated via ab initio methods. Our result reveals the critical role of hydrogen bonding and importance of specifying precise locations for water molecules. Quantitative analysis of contributions from different bond types to the overall cohesion shows that while the Si-O covalent bonds dominate, the hydrogen bonding and Ca-O bonding are also very significant. Calculated results reveal the correlation between bond topology and interlayer cohesion. The overall bond order density (BOD) is found to be a more critical measure than the Ca/Si ratio in classifying different CSH crystals.

  13. Electronic structure, elasticity, bonding features and mechanical behaviour of zinc intermetallics: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Fatima, Bushra, E-mail: bushrafatima25@gmail.com; Acharya, Nikita; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2016-05-06

    The structural stability, electronic structure, elastic and mechanical properties of TiZn and ZrZn intermetallics have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation for exchange and correlation potentials. The various structural parameters, such as lattice constant (a{sub 0}), bulk modulus (B), and its pressure derivative (B’) are analysed and compared. The investigation of elastic constants affirm that both TiZn and ZrZn are elastically stable in CsCl (B{sub 2} phase) structure. The electronic structures have been analysed quantitatively from the band structure which reveals the metallic nature of these compounds. To better illustrate the nature of bonding and charge transfer, we have also studied the Fermi surfaces. The three well known criterion of ductility namely Pugh’s rule, Cauchy’s pressure and Frantsevich rule elucidate the ductile nature of these compounds.

  14. Mechanical properties of intermetallics formed during thermal aging of Cu-Al ball bonds

    NARCIS (Netherlands)

    Kouters, M.H.M.; Gubbels, G.H.M.; O'Halloran, O.; Rongen, R.; Weltevreden, E.R.

    2011-01-01

    In high power automotive electronics copper wire bonding is regarded as most promising alternative for gold wire bonding in 1st level interconnects and therefore subjected to severe functional requirements. In the Cu-Al ball bond interface the growth of intermetallic compounds may deteriorate the

  15. Characterization of intermetallic compounds in Cu-Al ball bonds: layer growth, mechanical properties and oxidation

    NARCIS (Netherlands)

    Kouters, M.H.M.; Gubbels, G.H.M.; O'Halloran, O.; Rongen, R.

    2011-01-01

    In high power automotive electronics copper wire bonding is regarded as most promising alternative for gold wire bonding in 1 st level interconnects and therefore subjected to severe functional requirements. In the Cu-Al ball bond interface the growth of intermetallic compounds may deteriorate the

  16. A comparison of atmospheric composition using the Carbon Bond and Regional Atmospheric Chemistry Mechanisms

    Directory of Open Access Journals (Sweden)

    G. Sarwar

    2013-10-01

    Full Text Available We incorporate the recently developed Regional Atmospheric Chemistry Mechanism (version 2, RACM2 into the Community Multiscale Air Quality modeling system for comparison with the existing 2005 Carbon Bond mechanism with updated toluene chemistry (CB05TU. Compared to CB05TU, RACM2 enhances the domain-wide monthly mean hydroxyl radical concentrations by 46% and nitric acid by 26%. However, it reduces hydrogen peroxide by 2%, peroxyacetic acid by 94%, methyl hydrogen peroxide by 19%, peroxyacetyl nitrate by 40%, and organic nitrate by 41%. RACM2 enhances ozone compared to CB05TU at all ambient levels. Although it exhibited greater overestimates at lower observed concentrations, it displayed an improved performance at higher observed concentrations. The RACM2 ozone predictions are also supported by increased ozone production efficiency that agrees better with observations. Compared to CB05TU, RACM2 enhances the domain-wide monthly mean sulfate by 10%, nitrate by 6%, ammonium by 10%, anthropogenic secondary organic aerosols by 42%, biogenic secondary organic aerosols by 5%, and in-cloud secondary organic aerosols by 7%. Increased inorganic and organic aerosols with RACM2 agree better with observed data. Any air pollution control strategies developed using the two mechanisms do not differ appreciably.

  17. Quantitative evaluation of the mechanical strength of titanium/composite bonding using laser-generated shock waves

    Science.gov (United States)

    Ducousso, M.; Bardy, S.; Rouchausse, Y.; Bergara, T.; Jenson, F.; Berthe, L.; Videau, L.; Cuvillier, N.

    2018-03-01

    Intense acoustic shock waves were applied to evaluate the mechanical strength of structural epoxy bonds between a TA6V4 titanium alloy and a 3D woven carbon/epoxy composite material. Two bond types with different mechanical strengths were obtained from two different adhesive reticulations, at 50% and 90% of conversion, resulting in longitudinal static strengths of 10 and 39 MPa and transverse strengths of 15 and 35 MPa, respectively. The GPa shock waves were generated using ns-scale intense laser pulses and reaction principles to a confined plasma expansion. Simulations taking into account the laser-matter interaction, plasma relaxation, and non-linear shock wave propagation were conducted to aid interpretation of the experiments. Good correlations were obtained between the experiments and the simulation and between different measurement methods of the mechanical strength (normalized tests vs laser-generated shock waves). Such results open the door toward certification of structural bonding.

  18. Acetic Acid Can Catalyze Succinimide Formation from Aspartic Acid Residues by a Concerted Bond Reorganization Mechanism: A Computational Study

    Directory of Open Access Journals (Sweden)

    Ohgi Takahashi

    2015-01-01

    Full Text Available Succinimide formation from aspartic acid (Asp residues is a concern in the formulation of protein drugs. Based on density functional theory calculations using Ace-Asp-Nme (Ace = acetyl, Nme = NHMe as a model compound, we propose the possibility that acetic acid (AA, which is often used in protein drug formulation for mildly acidic buffer solutions, catalyzes the succinimide formation from Asp residues by acting as a proton-transfer mediator. The proposed mechanism comprises two steps: cyclization (intramolecular addition to form a gem-diol tetrahedral intermediate and dehydration of the intermediate. Both steps are catalyzed by an AA molecule, and the first step was predicted to be rate-determining. The cyclization results from a bond formation between the amide nitrogen on the C-terminal side and the side-chain carboxyl carbon, which is part of an extensive bond reorganization (formation and breaking of single bonds and the interchange of single and double bonds occurring concertedly in a cyclic structure formed by the amide NH bond, the AA molecule and the side-chain C=O group and involving a double proton transfer. The second step also involves an AA-mediated bond reorganization. Carboxylic acids other than AA are also expected to catalyze the succinimide formation by a similar mechanism.

  19. Acetic acid can catalyze succinimide formation from aspartic acid residues by a concerted bond reorganization mechanism: a computational study.

    Science.gov (United States)

    Takahashi, Ohgi; Kirikoshi, Ryota; Manabe, Noriyoshi

    2015-01-12

    Succinimide formation from aspartic acid (Asp) residues is a concern in the formulation of protein drugs. Based on density functional theory calculations using Ace-Asp-Nme (Ace = acetyl, Nme = NHMe) as a model compound, we propose the possibility that acetic acid (AA), which is often used in protein drug formulation for mildly acidic buffer solutions, catalyzes the succinimide formation from Asp residues by acting as a proton-transfer mediator. The proposed mechanism comprises two steps: cyclization (intramolecular addition) to form a gem-diol tetrahedral intermediate and dehydration of the intermediate. Both steps are catalyzed by an AA molecule, and the first step was predicted to be rate-determining. The cyclization results from a bond formation between the amide nitrogen on the C-terminal side and the side-chain carboxyl carbon, which is part of an extensive bond reorganization (formation and breaking of single bonds and the interchange of single and double bonds) occurring concertedly in a cyclic structure formed by the amide NH bond, the AA molecule and the side-chain C=O group and involving a double proton transfer. The second step also involves an AA-mediated bond reorganization. Carboxylic acids other than AA are also expected to catalyze the succinimide formation by a similar mechanism.

  20. Computational study on the mechanisms and energetics of trimethylindium reactions with H2O and H2S.

    Science.gov (United States)

    Raghunath, P; Lin, M C

    2007-07-19

    The reactions of trimethylindium (TMIn) with H2O and H2S are relevant to the chemical vapor deposition of indium oxide and indium sulfide thin films. The mechanisms and energetics of these reactions in the gas phase have been investigated by density functional theory and ab initio calculations using the CCSD(T)/[6-31G(d,p)+Lanl2dz]//B3LYP/[6-31G(d,p)+Lanl2dz] and CCSD(T)/[6-31G(d,p)+Lanl2dz] //MP2/[6-31G(d,p)+Lanl2dz] methods. The results of both methods are in good agreement for the optimized geometries and relative energies. When TMIn reacts with H2O and H2S, initial molecular complexes [(CH3)3In:OH2 (R1)] and [(CH3)3In:SH2 (R2)] are formed with 12.6 and 3.9 kcal/mol binding energies. Elimination of a CH4 molecule from each complex occurs with a similar energy barrier at TS1 (19.9 kcal/mol) and at TS3 (22.1 kcal/mol), respectively, giving stable intermediates (CH3)2InOH and (CH3)2InSH. The elimination of the second CH4 molecule from these intermediate products, however, has to overcome very high and much different barriers of 66.1 and 53.2 kcal/mol, respectively. In the case of DMIn with H2O and H2S reactions, formation of both InO and InS is exothermic by 3.1 and 30.8 kcal/mol respectively. On the basis of the predicted heats of formation of R1 and R2 at 0 K and -20.1 and 43.6 kcal/mol, the heats of formation of (CH3)2InOH, (CH3)2InSH, CH3InO, CH3InS, InO, and InS are estimated to be -20.6, 31.8, and 29.0 and 48.4, 35.5, and 58.5 kcal/mol, respectively. The values for InO and InS are in good agreement with available experimental data. A similar study on the reactions of (CH3)2In with H2O and H2S has been carried out; in these reactions CH3InOH and CH3InSH were found to be the key intermediate products.

  1. 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

  2. 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

  3. Revealing the Interface Structure and Bonding Mechanism of Coupling Agent Treated WPC

    Directory of Open Access Journals (Sweden)

    Jiuping Rao

    2018-03-01

    Full Text Available This paper presents the interfacial optimisation of wood plastic composites (WPC based on recycled wood flour and polyethylene by employing maleated and silane coupling agents. The effect of the incorporation of the coupling agents on the variation of chemical structure of the composites were investigated by Attenuated total reflectance-Fourier Transform Infrared spectroscopy (ATR-FTIR and Solid state 13C Nuclear Magnetic Resonance spectroscopy (NMR analyses. The results revealed the chemical reactions that occurred between the coupling agents and raw materials, which thus contributed to the enhancement of compatibility and interfacial adhesion between the constituents of WPC. NMR results also indicated that there existed the transformation of crystalline cellulose to an amorphous state during the coupling agent treatments, reflecting the inferior resonance of crystalline carbohydrates. Fluorescence Microscope (FM and Scanning Electron Microscope (SEM analyses showed the improvements of wood particle dispersion and wettability, compatibility of the constituents, and resin penetration, and impregnation of the composites after the coupling agent treatments. The optimised interface of the composites was attributed to interdiffusion, electrostatic adhesion, chemical reactions, and mechanical interlocking bonding mechanisms.

  4. Mechanical Behavior of Steel Fiber-Reinforced Concrete Beams Bonded with External Carbon Fiber Sheets.

    Science.gov (United States)

    Gribniak, Viktor; Tamulenas, Vytautas; Ng, Pui-Lam; Arnautov, Aleksandr K; Gudonis, Eugenijus; Misiunaite, Ieva

    2017-06-17

    This study investigates the mechanical behavior of steel fiber-reinforced concrete (SFRC) beams internally reinforced with steel bars and externally bonded with carbon fiber-reinforced polymer (CFRP) sheets fixed by adhesive and hybrid jointing techniques. In particular, attention is paid to the load resistance and failure modes of composite beams. The steel fibers were used to avoiding the rip-off failure of the concrete cover. The CFRP sheets were fixed to the concrete surface by epoxy adhesive as well as combined with various configurations of small-diameter steel pins for mechanical fastening to form a hybrid connection. Such hybrid jointing techniques were found to be particularly advantageous in avoiding brittle debonding failure, by promoting progressive failure within the hybrid joints. The use of CFRP sheets was also effective in suppressing the localization of the discrete cracks. The development of the crack pattern was monitored using the digital image correlation method. As revealed from the image analyses, with an appropriate layout of the steel pins, brittle failure of the concrete-carbon fiber interface could be effectively prevented. Inverse analysis of the moment-curvature diagrams was conducted, and it was found that a simplified tension-stiffening model with a constant residual stress level at 90% of the strength of the SFRC is adequate for numerically simulating the deformation behavior of beams up to the debonding of the CFRP sheets.

  5. Effect of thermal tempering on microstructure and mechanical properties of Mg-AZ31/Al-6061 diffusion bonding

    Energy Technology Data Exchange (ETDEWEB)

    Jafarian, Mojtaba [Young Researchers and Elite Club, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Rizi, Mohsen Saboktakin, E-mail: M.saboktakin@Pa.iut.ac.ir [Department of Materials Engineering, Isfahan University of Technology, Isfahan 8415683111 (Iran, Islamic Republic of); Department of Industrial Engineering, Lenjan Branch, Islamic Azad University, Isfahan (Iran, Islamic Republic of); Jafarian, Morteza [Young Researchers and Elite Club, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Honarmand, Mehrdad [Department of Mechanical Engineering, Tiran Branch, Islamic Azad University, Isfahan (Iran, Islamic Republic of); Javadinejad, Hamid Reza; Ghaheri, Ali [Department of Materials Engineering, Isfahan University of Technology, Isfahan 8415683111 (Iran, Islamic Republic of); Department of Industrial Engineering, Lenjan Branch, Islamic Azad University, Isfahan (Iran, Islamic Republic of); Bahramipour, Mohammad Taghi [Materials Engineering Department, Hakim Sabzevari University, Sabzevar, 397 (Iran, Islamic Republic of); Ebrahimian, Marzieh [Department of Materials Engineering, Isfahan University of Technology, Isfahan 8415683111 (Iran, Islamic Republic of); Department of Industrial Engineering, Lenjan Branch, Islamic Azad University, Isfahan (Iran, Islamic Republic of)

    2016-06-01

    The objective of this study is to investigate the effect of the types thermal tempering of aluminum alloy on microstructure and mechanical properties of AZ31-O Mg and Al 6061-T6 diffusion bonding. Using Optical Microscope (OM) and Scanning Electron Microscopes (SEM) equipped with EDS analysis and line scan the interfaces of joints were evaluated. The XRD analysis was carried out to characterize phase constitution near the interface zone. The mechanical properties of joints were measured using Vickers micro-hardness and shear strength. According to the results in bonding of AZ31-Mg/Al-6061-O, in less plastic deformation in magnesium alloy, diffusion rate of most magnesium atoms occurred to aluminum alloy and formation of diffusion zone with minimum micro-hardness (140 HV) and maximum shear strength (32 MPa) compared to Al 6061-T6/Mg-AZ31 bonding. Evaluation of fracture surfaces indicates an occurrence of failure from the brittle intermetallic phases. - Highlights: • Diffusion bonding AZ31 to Al-6061withoutany interlayer was successful. • Thermal tempered aluminum alloy plays a vital role in the mechanical properties of joint. • Less thickness of reaction layers and micro-hardness in bonding annealed Al- 6061 layers to AZ31 was achieved. • Fracture surfaces indicated that the onset of fracture from intermetallic compounds resulted in fracture of the cleavage.

  6. Effect of thermal tempering on microstructure and mechanical properties of Mg-AZ31/Al-6061 diffusion bonding

    International Nuclear Information System (INIS)

    Jafarian, Mojtaba; Rizi, Mohsen Saboktakin; Jafarian, Morteza; Honarmand, Mehrdad; Javadinejad, Hamid Reza; Ghaheri, Ali; Bahramipour, Mohammad Taghi; Ebrahimian, Marzieh

    2016-01-01

    The objective of this study is to investigate the effect of the types thermal tempering of aluminum alloy on microstructure and mechanical properties of AZ31-O Mg and Al 6061-T6 diffusion bonding. Using Optical Microscope (OM) and Scanning Electron Microscopes (SEM) equipped with EDS analysis and line scan the interfaces of joints were evaluated. The XRD analysis was carried out to characterize phase constitution near the interface zone. The mechanical properties of joints were measured using Vickers micro-hardness and shear strength. According to the results in bonding of AZ31-Mg/Al-6061-O, in less plastic deformation in magnesium alloy, diffusion rate of most magnesium atoms occurred to aluminum alloy and formation of diffusion zone with minimum micro-hardness (140 HV) and maximum shear strength (32 MPa) compared to Al 6061-T6/Mg-AZ31 bonding. Evaluation of fracture surfaces indicates an occurrence of failure from the brittle intermetallic phases. - Highlights: • Diffusion bonding AZ31 to Al-6061withoutany interlayer was successful. • Thermal tempered aluminum alloy plays a vital role in the mechanical properties of joint. • Less thickness of reaction layers and micro-hardness in bonding annealed Al- 6061 layers to AZ31 was achieved. • Fracture surfaces indicated that the onset of fracture from intermetallic compounds resulted in fracture of the cleavage.

  7. Energetic map

    International Nuclear Information System (INIS)

    2012-01-01

    This report explains the energetic map of Uruguay as well as the different systems that delimits political frontiers in the region. The electrical system importance is due to the electricity, oil and derived , natural gas, potential study, biofuels, wind and solar energy

  8. Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials.

    Science.gov (United States)

    Tsyshevsky, Roman V; Sharia, Onise; Kuklja, Maija M

    2016-02-19

    This review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.

  9. Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials

    Directory of Open Access Journals (Sweden)

    Roman V. Tsyshevsky

    2016-02-01

    Full Text Available This review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.

  10. Mechanism of conformational coupling in SecA: Key role of hydrogen-bonding networks and water interactions.

    Science.gov (United States)

    Milenkovic, Stefan; Bondar, Ana-Nicoleta

    2016-02-01

    SecA uses the energy yielded by the binding and hydrolysis of adenosine triphosphate (ATP) to push secretory pre-proteins across the plasma membrane in bacteria. Hydrolysis of ATP occurs at the nucleotide-binding site, which contains the conserved carboxylate groups of the DEAD-box helicases. Although crystal structures provide valuable snapshots of SecA along its reaction cycle, the mechanism that ensures conformational coupling between the nucleotide-binding site and the other domains of SecA remains unclear. The observation that SecA contains numerous hydrogen-bonding groups raises important questions about the role of hydrogen-bonding networks and hydrogen-bond dynamics in long-distance conformational couplings. To address these questions, we explored the molecular dynamics of SecA from three different organisms, with and without bound nucleotide, in water. By computing two-dimensional hydrogen-bonding maps we identify networks of hydrogen bonds that connect the nucleotide-binding site to remote regions of the protein, and sites in the protein that respond to specific perturbations. We find that the nucleotide-binding site of ADP-bound SecA has a preferred geometry whereby the first two carboxylates of the DEAD motif bridge via hydrogen-bonding water. Simulations of a mutant with perturbed ATP hydrolysis highlight the water-bridged geometry as a key structural element of the reaction path. Copyright © 2015. Published by Elsevier B.V.

  11. A Mechanics Model for Sensors Imperfectly Bonded to the Skin for Determination of the Young's Moduli of Epidermis and Dermis

    Science.gov (United States)

    Yuan, J. H.; Shi, Y.; Pharr, M.; Feng, X.; Rogers, John A.; Huang, Yonggang

    2016-01-01

    A mechanics model is developed for the encapsulated piezoelectric thin-film actuators/sensors system imperfectly bonded to the human skin to simultaneously determine the Young's moduli of the epidermis and dermis as well as the thickness of epidermis. PMID:27330219

  12. Light-induced energetic decoupling as a mechanism for phycobilisome-related energy dissipation in red algae: a single molecule study.

    Directory of Open Access Journals (Sweden)

    Lu-Ning Liu

    Full Text Available BACKGROUND: Photosynthetic organisms have developed multiple protective mechanisms to prevent photodamage in vivo under high-light conditions. Cyanobacteria and red algae use phycobilisomes (PBsomes as their major light-harvesting antennae complexes. The orange carotenoid protein in some cyanobacteria has been demonstrated to play roles in the photoprotective mechanism. The PBsome-itself-related energy dissipation mechanism is still unclear. METHODOLOGY/PRINCIPAL FINDINGS: Here, single-molecule spectroscopy is applied for the first time on the PBsomes of red alga Porphyridium cruentum, to detect the fluorescence emissions of phycoerythrins (PE and PBsome core complex simultaneously, and the real-time detection could greatly characterize the fluorescence dynamics of individual PBsomes in response to intense light. CONCLUSIONS/SIGNIFICANCE: Our data revealed that strong green-light can induce the fluorescence decrease of PBsome, as well as the fluorescence increase of PE at the first stage of photobleaching. It strongly indicated an energetic decoupling occurring between PE and its neighbor. The fluorescence of PE was subsequently observed to be decreased, showing that PE was photobleached when energy transfer in the PBsomes was disrupted. In contrast, the energetic decoupling was not observed in either the PBsomes fixed with glutaraldehyde, or the mutant PBsomes lacking B-PE and remaining b-PE. It was concluded that the energetic decoupling of the PBsomes occurs at the specific association between B-PE and b-PE within the PBsome rod. Assuming that the same process occurs also at the much lower physiological light intensities, such a decoupling process is proposed to be a strategy corresponding to PBsomes to prevent photodamage of the photosynthetic reaction centers. Finally, a novel photoprotective role of gamma-subunit-containing PE in red algae was discussed.

  13. An electro-mechanical impedance model of a cracked composite beam with adhesively bonded piezoelectric patches

    Science.gov (United States)

    Yan, Wei; Cai, J. B.; Chen, W. Q.

    2011-01-01

    A model of a laminated composite beam including multiple non-propagating part-through surface cracks as well as installed PZT transducers is presented based on the method of reverberation-ray matrix (MRRM) in this paper. Toward determining the local flexibility characteristics induced by the individual cracks, the concept of the massless rotational spring is applied. A Timoshenko beam theory is then used to simulate the behavior of the composite beam with open cracks. As a result, transverse shear and rotatory inertia effects are included in the model. Only one-dimensional axial vibration of the PZT wafer is considered and the imperfect interfacial bonding between PZT patches and the host beam is further investigated based on a Kelvin-type viscoelastic model. Then, an accurate electro-mechanical impedance (EMI) model can be established for crack detection in laminated beams. In this model, the effects of various parameters such as the ply-angle, fibre volume fraction, crack depth and position on the EMI signatures are highlighted. Furthermore, comparison with existent numerical results is presented to validate the present analysis.

  14. Grain refinement and mechanical properties of CP-Ti processed by warm accumulative roll bonding

    International Nuclear Information System (INIS)

    Milner, Justin L.; Abu-Farha, Fadi; Bunget, Cristina; Kurfess, Thomas; Hammond, Vincent H.

    2013-01-01

    Accumulative roll bonding (ARB), a severe plastic deformation technique, was used in this study to process commercially pure titanium (CP-Ti) at 450 °C. Sheet samples were processed by seven consecutive ARB cycles, with an overall equivalent strain of 5.6. Mechanical characterization and microstructural examination were carried out on the processed material to track their changes and relationships with regard to one another. Electron microscopy, TEM in particular, revealed significant grain refinement in the material, with submicron microstructure achieved even after one cycle of warm processing. Further processing was shown to progressively fragment the highly elongated grains, ultimately producing a predominantly-equiaxed ultrafine grain structure with an average grain size of ∼100 nm. Tensile strength and microhardness of the material increased with the number of ARB cycles; the strength–grain size relationship followed the Hall–Petch equation. The overall grain refinement and strengthening levels observed here are close to those reported in the literature for ARB processing of CP-Ti at ambient temperatures. This demonstrates the ability of warm ARB can be as effective as cold ARB, while offering several advantages for industrial utilization.

  15. Flare energetics

    Science.gov (United States)

    Wu, S. T.; Dejager, C.; Dennis, B. R.; Hudson, H. S.; Simnett, G. M.; Strong, K. T.; Bentley, R. D.; Bornmann, P. L.; Bruner, M. E.; Cargill, P. J.

    1986-01-01

    In this investigation of flare energetics, researchers sought to establish a comprehensive and self-consistent picture of the sources and transport of energy within a flare. To achieve this goal, they chose five flares in 1980 that were well observed with instruments on the Solar Maximum Mission, and with other space-borne and ground-based instruments. The events were chosen to represent various types of flares. Details of the observations available for them and the corresponding physical parameters derived from these data are presented. The flares were studied from two perspectives, the impulsive and gradual phases, and then the results were compared to obtain the overall picture of the energics of these flares. The role that modeling can play in estimating the total energy of a flare when the observationally determined parameters are used as the input to a numerical model is discussed. Finally, a critique of the current understanding of flare energetics and the methods used to determine various energetics terms is outlined, and possible future directions of research in this area are suggested.

  16. Failure characteristics and mechanisms of EB-PVD TBCs with Pt-modified NiAl bond coats

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Le; Mukherjee, Sriparna; Huang, Ke; Park, Young Whan; Sohn, Yongho, E-mail: Yongho.Sohn@ucf.edu

    2015-06-18

    Microstructural evolution and failure characteristics/mechanisms were investigated for thermal barrier coatings that consist of electron beam physical vapor deposited ZrO{sub 2}−8 wt% Y{sub 2}O{sub 3} (YSZ) topcoat, Pt-modified nickel aluminide, (Ni,Pt)Al bond coat, and CMSX-4 superalloy substrate with furnace cycling at 1100 °C with 1-h dwell. Photo stimulated luminescence spectroscopy, scanning electron microscopy equipped with X-ray energy dispersive spectroscopy and transmission electron microscopy were employed to examine the residual stress of the thermally grown oxide (TGO) and microstructural changes. For comparison, (Ni,Pt)Al bond coat on CMSX-4 without the YSZ topcoat was also characterized. The TGO grew faster for the YSZ-coated (Ni,Pt)Al bond coat than the (Ni,Pt)Al coating without the YSZ topcoat. Correspondingly, the β-to-γ′/martensite formation in the (Ni,Pt)Al bond coat occurred faster on the YSZ-coated (Ni,Pt)Al bond coat. However the rumpling occurred much faster and with larger amplitude on the (Ni,Pt)Al coating without the YSZ topcoat. Still, the rumpling at the TGO/bond coat interface caused crack initiation as early as 10 thermal cycles, decohesion at the YSZ/TGO interface, and eventual spallation failure primarily through the TGO/bond coat interface. The magnitude of compressive residual stress in the TGO showed an initial increase up to 3−4 GPa followed by a gradual decrease. The rate of stress relaxation was much quicker for the TGO scale without the YSZ topcoat with distinctive relief corresponding to the cracking at the top of geometrical ridges associated with the (Ni,Pt)Al bond coat. The maximum elastic energy for the TGO scale was estimated at 90 J/m{sup 2} at 50% of its lifetime (N{sub f}=545 cycles). The YSZ presence/adhesion to the TGO scale is emphasized to minimize the undulation of the TGO/bond coat interface, i.e., decohesion at the YSZ/TGO scale accelerates the rumpling and crack-coalescence at the TGO/bond coat

  17. 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...

  18. Novel electrochemical approach to study corrosion mechanism of Al-Au wire-bond pad interconnections

    DEFF Research Database (Denmark)

    Elisseeva, O. V.; Bruhn, A.; Cerezo, J.

    2013-01-01

    A gold-aluminium material combination is typically employed as an interconnection for microelectronic devices. One of the reliability risks of such devices is that of corrosion of aluminium bond pads resulting from the galvanic coupling between an aluminium bond pad and a gold wire. The research...... presented in this manuscript focuses on studying bond pad corrosion by selecting an appropriate model system and a dedicated set of electrochemical and analytical experimental tools. Taking into account the complex three-dimensional structure and the small dimensions of Au-Al interconnections (around 50......-100 μm), a dedicated and novel experimental approach was developed. Au-Al covered silicon chips were developed under clean room conditions. Three-dimensional electrodes were mimicked as flat, two-dimensional bond pad model systems, allowing the use of microelectrochemical local probe techniques. Thin...

  19. Bond Strength Mechanism of Fly Ash Based Geopolymer Mortars: A Review

    Science.gov (United States)

    Zailani, W. W. A.; Abdullah, M. M. A. B.; Razak, R. A.; Zainol, M. R. R. M. A.; Tahir, M. F. M.

    2017-11-01

    Geopolymer possess many excellent properties such as high compressive and bond strength, long term durability, better acid resistance and also known as a “Sustainable Material” due to its low carbon emission and low energy consumption. Thus, it is a good opportunity to develop and explore not only for cement and concrete but also as geopolymeric repair materials. This reviews showed that good bonding properties between geopolymeric repair material and concrete substrate is important in order to acquire an enhanced resistance against penetration of harmful substances and avoiding respalling of the repair material by understanding the bonding behaviour. Bond strength depends to the properties of the repair materials itself and also the surface preparations of concrete substrate.

  20. Mechanical measurement of hydrogen bonded host-guest systems under non-equilibrium, near-physiological conditions.

    Science.gov (United States)

    Naranjo, Teresa; Cerrón, Fernando; Nieto-Ortega, Belén; Latorre, Alfonso; Somoza, Álvaro; Ibarra, Borja; Pérez, Emilio M

    2017-09-01

    Decades after the birth of supramolecular chemistry, there are many techniques to measure noncovalent interactions, such as hydrogen bonding, under equilibrium conditions. As ensembles of molecules rapidly lose coherence, we cannot extrapolate bulk data to single-molecule events under non-equilibrium conditions, more relevant to the dynamics of biological systems. We present a new method that exploits the high force resolution of optical tweezers to measure at the single molecule level the mechanical strength of a hydrogen bonded host-guest pair out of equilibrium and under near-physiological conditions. We utilize a DNA reporter to unambiguously isolate single binding events. The Hamilton receptor-cyanuric acid host-guest system is used as a test bed. The force required to dissociate the host-guest system is ∼17 pN and increases with the pulling rate as expected for a system under non-equilibrium conditions. Blocking one of the hydrogen bonding sites results in a significant decrease of the force-to-break by 1-2 pN, pointing out the ability of the method to resolve subtle changes in the mechanical strength of the binding due to the individual H-bonding components. We believe the method will prove to be a versatile tool to address important questions in supramolecular chemistry.

  1. Discrete element analysis of the mechanical properties of deep-sea methane hydrate-bearing soils considering interparticle bond thickness

    Science.gov (United States)

    Jiang, Mingjing; He, Jie; Wang, Jianfeng; Zhou, Yaping; Zhu, Fangyuan

    2017-12-01

    Due to increasing global energy demands, research is being conducted on the mechanical properties of methane hydrate-bearing soils (MHBSs), from which methane hydrate (MH) will be explored. This paper presents a numerical approach to study the mechanical properties of MHBSs. The relationship between the level of MH saturation and the interparticle bond thickness is first obtained by analyzing the scanning electron microscope images of MHBS samples, in which is the bridge connecting the micromechanical behavior captured by the DEM with the macroscopic properties of MHBSs. A simplified thermal-hydromechanical (THM) bond model that considers the different bond thicknesses is then proposed to describe the contact behavior between the soil particles and those incorporated into the discrete element method (DEM). Finally, a series of biaxial compression tests are carried out with different MH saturations under different effective confining pressures to analyze the mechanical properties of deep-sea MHBSs. The results of the DEM numerical simulation are also compared with the findings from triaxial compression tests. The results show that the macromechanical properties of deep-sea MHBSs can be qualitatively captured by the proposed DEM. The shear strength, cohesion, and volumetric contraction of deep-sea MHBSs increase with increasing MH saturation, although its influence on the internal friction angle is obscure. The shear strength and volumetric contraction increase with increasing effective confining pressure. The peak shear strength and the dilation of MHBSs increase as the critical bond thickness increases, while the residual deviator stress largely remains the same at a larger axial strain. With increasing the axial strain, the percentage of broken bonds increases, along with the expansion of the shear band.

  2. Halogen bonding: A new retention mechanism for the solid phase extraction of perfluorinated iodoalkanes

    International Nuclear Information System (INIS)

    Yan Xiaoqing; Shen Qianjin; Zhao Xiaoran; Gao Haiyue; Pang Xue; Jin Weijun

    2012-01-01

    Highlights: ► Halogen bonding (XB) is firstly utilised in solid phase extraction. ► The perfluorinated iodine alkanes can be extracted by C-I⋯Cl − halogen bonding. ► The C-I⋯Cl − halogen bond is well characterised by spectroscopy methods. ► The analytes with strong halogen-bonding abilities can be selectively extracted. - Abstract: For the first time, halogen-bonding interaction is utilised in the solid phase extraction of perfluorinated iodoalkane (PFI). Nine PFIs, as model analytes, were tested, and analyses by UV, 19 F NMR and Raman spectroscopies demonstrate that the PFIs are extracted by a strong anion exchange (SAX) sorbent from n-hexane due to the C-I⋯Cl − halogen-bonding interactions. The results also show that the adsorptivities of SAX for the diiodoperfluoro-alkanes (diiodo-PFIs) were much stronger than those for the perfluoroalkyl iodides (monoiodo-PFIs). Specifically, the recoveries for 1,6-diiodoperfluorohexane and 1,8-diiodoperfluorooctane were higher than 80% when 100 mL of sample spiked with a 5 ng mL −1 analyte mixture was extracted. Interestingly, SAX had no adsorption for hexafluorobenzene at all, which is known to be unable to form a halogen bond with Cl − . The analytical performance of the halogen bond-based SPE-GC–MS method for the diiodo-PFIs was also examined in soil samples. The sorbent SAX enabled the selective extraction of four diiodo-PFIs successfully from soil samples. The recoveries of the diiodo-PFIs extracted from 5 g soil sample at the 100 ng g −1 spike level were in the range of 73.2–93.8% except 26.8% for 1,2-diiodoperfluoroethane. The limit of detection varied from 0.02 to 0.04 ng g −1 in soil samples. Overall, this work reveals the great application potential of halogen bonding in the field of solid phase extraction to selectively extract compounds with strong halogen-bonding abilities.

  3. An investigation on microstructure evolution and mechanical properties during liquid state diffusion bonding of Al2024 to Ti–6Al–4V

    Energy Technology Data Exchange (ETDEWEB)

    Samavatian, Majid, E-mail: m.samavatian@srbiau.ac.ir [Department of Materials Engineering, Tehran Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Halvaee, Ayoub; Amadeh, Ahmad Ali [School of Metallurgy and Materials Engineering, College of Engineering, University of Tehran, Tehran (Iran, Islamic Republic of); Khodabandeh, Alireza [Department of Materials Engineering, Tehran Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of)

    2014-12-15

    Joining mechanism of Ti/Al dissimilar alloys was studied during liquid state diffusion bonding process using Cu/Sn/Cu interlayer at 510 °C under vacuum of 7.5 × 10{sup −5} Torr for various bonding times. The microstructure and compositional changes in the joint zone were analyzed by scanning electron microscopy equipped with energy dispersive spectroscopy and X-ray diffraction. Microhardness and shear strength tests were also applied to study the mechanical properties of the joints. It was found that with an increase in bonding time, the elements of interlayer diffused into the parent metals and formed various intermetallic compounds at the interface. Diffusion process led to the isothermal solidification and the bonding evolution in the joint zone. The results from mechanical tests showed that microhardness and shear strength values have a straight relation with bonding time so that the maximum shear strength of joint was obtained for a bond made with 60 min bonding time. - Highlights: • Liquid state diffusion bonding of Al2024 to Ti–6Al–4V was performed successfully. • Diffusion of the elements caused the formation of various intermetallics at the interface. • Microhardness and shear strength values have a straight relation with bonding time. • The maximum shear strength reached to 36 MPa in 60 min bonding time.

  4. An investigation on microstructure evolution and mechanical properties during liquid state diffusion bonding of Al2024 to Ti–6Al–4V

    International Nuclear Information System (INIS)

    Samavatian, Majid; Halvaee, Ayoub; Amadeh, Ahmad Ali; Khodabandeh, Alireza

    2014-01-01

    Joining mechanism of Ti/Al dissimilar alloys was studied during liquid state diffusion bonding process using Cu/Sn/Cu interlayer at 510 °C under vacuum of 7.5 × 10 −5 Torr for various bonding times. The microstructure and compositional changes in the joint zone were analyzed by scanning electron microscopy equipped with energy dispersive spectroscopy and X-ray diffraction. Microhardness and shear strength tests were also applied to study the mechanical properties of the joints. It was found that with an increase in bonding time, the elements of interlayer diffused into the parent metals and formed various intermetallic compounds at the interface. Diffusion process led to the isothermal solidification and the bonding evolution in the joint zone. The results from mechanical tests showed that microhardness and shear strength values have a straight relation with bonding time so that the maximum shear strength of joint was obtained for a bond made with 60 min bonding time. - Highlights: • Liquid state diffusion bonding of Al2024 to Ti–6Al–4V was performed successfully. • Diffusion of the elements caused the formation of various intermetallics at the interface. • Microhardness and shear strength values have a straight relation with bonding time. • The maximum shear strength reached to 36 MPa in 60 min bonding time

  5. Evaluation of the mechanical properties and porcelain bond strength of cobalt-chromium dental alloy fabricated by selective laser melting.

    Science.gov (United States)

    Wu, Lin; Zhu, Haiting; Gai, Xiuying; Wang, Yanyan

    2014-01-01

    Limited information is available regarding the microstructure and mechanical properties of dental alloy fabricated by selective laser melting (SLM). The purpose of this study was to evaluate the mechanical properties of a cobalt-chromium (Co-Cr) dental alloy fabricated by SLM and to determine the correlation between its microstructure and mechanical properties and its porcelain bond strength. Five metal specimens and 10 metal ceramic specimens were fabricated to evaluate the mechanical properties of SLM Co-Cr dental alloy (SLM alloy) with a tensile test and its porcelain bond strength with a 3-point bending test. The relevant properties of the SLM alloy were compared with those of the currently used Co-Cr dental alloy fabricated with conventional cast technology (cast alloy). The Student t test was used to compare the results of the SLM alloy and the cast alloy (α=.05). The microstructure of the SLM alloy was analyzed with a metallographic microscope; the metal ceramic interface of the SLM porcelain bonded alloy was studied with scanning electron microscopy, energy dispersive x-ray spectroscopy, and an electron probe microanalyzer. Both the mean (standard deviation) yield strength (884.37 ± 8.96 MPa) and tensile strength (1307.50 ±10.65 MPa) of the SLM alloy were notably higher than yield strength (568.10 ± 30.94 MPa) and tensile strength (758.73 ± 25.85 MPa) of the currently used cast alloy, and the differences were significant (P.05). Microstructure analysis suggested that the SLM alloy had a dense and obviously orientated microstructure, which led to excellent mechanical properties. Analysis from scanning electron microscopy, energy dispersive x-ray spectroscopy, and the electron probe microanalyzer indicated that the SLM alloy had an intermediate layer with elemental interpenetration between the alloy and the porcelain, which resulted in an improved bonding interface. Compared with the currently used cast alloy, SLM alloy possessed improved mechanical

  6. Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond.

    Science.gov (United States)

    Mujika, Jon I; Formoso, Elena; Mercero, Jose M; Lopez, Xabier

    2006-08-03

    We present an ab initio study of the acid hydrolysis of a highly twisted amide and a planar amide analogue. The aim of these studies is to investigate the effect that the twist of the amide bond has on the reaction barriers and mechanism of acid hydrolysis. Concerted and stepwise mechanisms were investigated using density functional theory and polarizable continuum model calculations. Remarkable differences were observed between the mechanism of twisted and planar amide, due mainly to the preference for N-protonation of the former and O-protonation of the latter. In addition, we were also able to determine that the hydrolytic mechanism of the twisted amide will be pH dependent. Thus, there is a preference for a stepwise mechanism with formation of an intermediate in the acid hydrolysis, whereas the neutral hydrolysis undergoes a concerted-type mechanism. There is a nice agreement between the characterized intermediate and available X-ray data and a good agreement with the kinetically estimated rate acceleration of hydrolysis with respect to analogous undistorted amide compounds. This work, along with previous ab initio calculations, describes a complex and rich chemistry for the hydrolysis of highly twisted amides as a function of pH. The theoretical data provided will allow for a better understanding of the available kinetic data of the rate acceleration of amides upon twisting and the relation of the observed rate acceleration with intrinsic differential reactivity upon loss of amide bond resonance.

  7. Investigation of Interface Bonding Mechanism of an Explosively Welded Tri-Metal Titanium/Aluminum/Magnesium Plate by Nanoindentation

    Science.gov (United States)

    Zhang, T. T.; Wang, W. X.; Zhou, J.; Cao, X. Q.; Yan, Z. F.; Wei, Y.; Zhang, W.

    2018-04-01

    A tri-metal titanium/aluminum/magnesium (Ti/Al/Mg) cladding plate, with an aluminum alloy interlayer plate, was fabricated for the first time by explosive welding. Nanoindentation tests and associated microstructure analysis were conducted to investigate the interface bonding mechanisms of the Ti/Al/Mg cladding plate. A periodic wavy bonding interface (with an amplitude of approximately 30 μm and a wavelength of approximately 160 μm) without a molten zone was formed between the Ti and Al plates. The bonding interface between the Al and the Mg demonstrated a similar wavy shape, but the wave at this location was much larger with an amplitude of approximately 390 μm and a wavelength of approximately 1580 μm, and some localized melted zones also existed at this location. The formation of the wavy interface was found to result from a severe deformation at the interface, which was caused by the strong impact or collision. The nanoindentation tests showed that the material hardness decreased with increasing distance from the bonding interface. Material hardness at a location was found to be correlated with the degree of plastic deformation at that site. A larger plastic deformation was correlated with an increase in hardness.

  8. Supplementary data for the mechanism for cleavage of three typical glucosidic bonds induced by hydroxyl free radical

    Directory of Open Access Journals (Sweden)

    Yujie Dai

    2017-12-01

    Full Text Available The data presented in this article are related to the research article entitled “The mechanism for cleavage of three typical glucosidic bonds induced by hydroxyl free radical” (Dai et al., 2017 [1]. This article includes the structures of three kinds of disaccharides such as maltose, fructose and cellobiose, the diagrammatic sketch of the hydrogen abstraction reaction of the disaccharides by hydroxyl radical, the structure of the transition states for pyran ring opening of moiety A and cleavage of α(1→2 glycosidic bond starting from the hydrogen abstraction of C6–H in moiety A of sucrose, the transition state structure for cleavage of α(1→2 glycosidic bond starting from the hydrogen abstraction of C1′-H in moiety B of sucrose, the transition state structure, sketch for the reaction process and relative energy change of the reaction pathway for direct cleavage of α(1→4 glycosidic bond starting from hydrogen abstraction of C6′–H of moiety B of maltose.

  9. Stereoelectronic control in peptide bond formation. Ab initio calculations and speculations on the mechanism of action of serine proteases.

    Science.gov (United States)

    Gorenstein, D G; Taira, K

    1984-01-01

    Ab initio molecular orbital calculations have been performed on the reaction profile for the addition/elimination reaction between ammonia and formic acid, proceeding via a tetrahedral intermediate: NH3 + HCO2H----H2NCH(OH)2----NH2CHO + H2O. Calculated transition state energies for the first addition step of the reaction revealed that a lone pair on the oxygen of the OH group, which is antiperiplanar to the attacking nitrogen, stabilized the transition state by 3.9 kcal/mol, thus supporting the hypothesis of stereoelectronic control for this reaction. In addition, a secondary, counterbalancing stereoelectronic effect stabilizes the second step, water elimination, transition state by 3.1 kcal/mol if the lone pair on the leaving water oxygen is not antiperiplanar to the C-N bond. The best conformation for the transition states was thus one with a lone pair antiperiplanar to the adjacent scissile bond and also one without a lone-pair orbital on the scissile bond oxygen or nitrogen antiperiplanar to the adjacent polar bond. The significance of these stereoelectronic effects for the mechanism of action of serine proteases is discussed. PMID:6394065

  10. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.

    Science.gov (United States)

    Ibrahim, Mahmoud A A

    2011-10-24

    The performance of semiempirical molecular-orbital methods--MNDO, MNDO-d, AM1, RM1, PM3 and PM6--in describing halogen bonding was evaluated, and the results were compared with molecular mechanical (MM) and quantum mechanical (QM) data. Three types of performance were assessed: (1) geometrical optimizations and binding energy calculations for 27 halogen-containing molecules complexed with various Lewis bases (Two of the tested methods, AM1 and RM1, gave results that agree with the QM data.); (2) charge distribution calculations for halobenzene molecules, determined by calculating the solvation free energies of the molecules relative to benzene in explicit and implicit generalized Born (GB) solvents (None of the methods gave results that agree with the experimental data.); and (3) appropriateness of the semiempirical methods in the hybrid quantum-mechanical/molecular-mechanical (QM/MM) scheme, investigated by studying the molecular inhibition of CK2 protein by eight halobenzimidazole and -benzotriazole derivatives using hybrid QM/MM molecular-dynamics (MD) simulations with the inhibitor described at the QM level by the AM1 method and the rest of the system described at the MM level. The pure MM approach with inclusion of an extra point of positive charge on the halogen atom approach gave better results than the hybrid QM/MM approach involving the AM1 method. Also, in comparison with the pure MM-GBSA (generalized Born surface area) binding energies and experimental data, the calculated QM/MM-GBSA binding energies of the inhibitors were improved by replacing the G(GB,QM/MM) solvation term with the corresponding G(GB,MM) term.

  11. Size effects in tin-based lead-free solder joints: Kinetics of bond formation and mechanical characteristics

    Science.gov (United States)

    Abdelhadi, Ousama Mohamed Omer

    Continuous miniaturization of microelectronic interconnects demands smaller joints with comparable microstructural and structural sizes. As the size of joints become smaller, the volume of intermetallics (IMCs) becomes comparable with the joint size. As a result, the kinetics of bond formation changes and the types and thicknesses of IMC phases that form within the constrained region of the bond varies. This dissertation focuses on investigating combination effects of process parameters and size on kinetics of bond formation, resulting microstructure and the mechanical properties of joints that are formed under structurally constrained conditions. An experiment is designed where several process parameters such as time of bonding, temperature, and pressure, and bond thickness as structural chracteristic, are varied at multiple levels. The experiment is then implemented on the process. Scanning electron microscope (SEM) is then utilized to determine the bond thickness, IMC phases and their thicknesses, and morphology of the bonds. Electron backscatter diffraction (EBSD) is used to determine the grain size in different regions, including the bulk solder, and different IMC phases. Physics-based analytical models have been developed for growth kinetics of IMC compounds and are verified using the experimental results. Nanoindentation is used to determine the mechanical behavior of IMC phases in joints in different scales. Four-point bending notched multilayer specimen and four-point bending technique were used to determine fracture toughness of the bonds containing IMCs. Analytical modeling of peeling and shear stresses and fracture toughness in tri-layer four-point bend specimen containing intermetallic layer was developed and was verified and validated using finite element simulation and experimental results. The experiment is used in conjunction with the model to calculate and verify the fracture toughness of Cu6Sn5 IMC materials. As expected two different IMC phases

  12. Bonding structure and mechanical properties of B-C-N thin films synthesized by pulsed laser deposition at different laser fluences

    International Nuclear Information System (INIS)

    Wang, C.B.; Xiao, J.L.; Shen, Q.; Zhang, L.M.

    2016-01-01

    Boron carbon nitride (B-C-N) thin films have been grown by pulsed laser deposition under different laser fluences changing from 1.0 to 3.0 J/cm"2. The influence of laser fluence on microstructure, bonding structure, and mechanical properties of the films was studied, so as to explore the possibility of improving their mechanical properties by controlling bonding structure. The bonding structure identified by FT-IR and XPS indicated the coexistence of B-N, B-C, N-C and N=C bonds in the films, suggesting the formation of a ternary B-C-N hybridization. There is a clear evolution of bonding structure in the B-C-N films with the increasing of laser fluence. The variation of the mechanical properties as a function of laser fluence was also in accordance with the evolution of B-C and sp"3 N-C bonds whereas contrary to that of sp"2 B-N and N=C bonds. The hardness and modulus reached the maximum value of 33.7 GPa and 256 GPa, respectively, at a laser fluence of 3.0 J/cm"2, where the B-C-N thin films synthesized by pulsed laser deposition possessed the highest intensity of B-C and N-C bonds and the lowest fraction of B-N and N=C bonds. - Highlights: • Improvement of mechanical property by controlling bonding structure is explored. • A clear evolution of bonding structure with the increasing of laser fluence • Variation of property is in accordance with the evolution of B−C and N−C bonds.

  13. Noncovalent Halogen Bonding as a Mechanism for Gas-Phase Clustering

    DEFF Research Database (Denmark)

    Wegeberg, Christina; Donald, William A.; McKenzie, Christine

    2017-01-01

    in the crystalline phases of PhIO2 and its derivatives serve as models for the structures of larger gas-phase clusters, and calculations on simple model gas-phase dimer and trimer clusters result in similar motifs. This is the first account of halogen bonding playing an extensive role in gas-phase associations....

  14. Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism

    NARCIS (Netherlands)

    Boughlala, Z.; Guerra, C.F.; Bickelhaupt, F.M.

    2016-01-01

    We have analyzed the structure and bonding of gas-phase Cl X and [HCl X](+) complexes for X+ = H+, CH3+, Li+, and Na+, using relativistic density functional theory (DFT). We wish to establish a quantitative trend in affinities of the anionic and neutral Lewis bases Cl- and HCl for the various

  15. Influence of Fiber Bundle Morphology on the Mechanical and Bonding Properties of Cotton Stalk and Mulberry Branch Reconstituted Square Lumber

    Directory of Open Access Journals (Sweden)

    Jing Zhang

    2016-08-01

    Full Text Available The mechanical properties of natural fiber composites can be strengthened in the longitudinal direction if the fiber is formed in a parallel manner. Reconstituted cotton stalk lumber and mulberry branch lumber were fabricated using hot-press technology, and the effects of fiber morphology on their mechanical and bonding properties were investigated. The fiber bundle size had a great influence on the mechanical and bonding properties of the final products. The maximum specific modulus of rupture (MOR and specific modulus of elasticity (MOE of the reconstituted lumber were obtained for medium-size fiber bundles, and the maximum MOR and MOE of reconstituted cotton stalk lumber was 130.3 MPa·g-1·cm-3 and 12.9 GPa·g-1·cm-3, respectively. The maximum MOR and MOE of the mulberry branch lumber was 147.2 MPa·g-1·cm-3 and 14.7 GPa·g-1·cm-3, respectively. Mechanical interlocking structures in the lumber were observed via fluorescence microscopy, showing that phenol-formaldehyde adhesive had penetrated into several cell layers of the fiber bundle under heating and pressure. The adhesive penetration capacity was stronger when the fiber bundles were smaller in size and density. The reconstituted lumber fabricated from both materials exhibited excellent mechanical performance in the parallel direction. Therefore, reconstituted cotton stalk and mulberry branch lumber are attractive potential materials for the construction industry.

  16. 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.

  17. Mechanical aspects of degree of cement bonding and implant wedge effect.

    Science.gov (United States)

    Yoon, Yong-San; Oxland, Thomas R; Hodgson, Antony J; Duncan, Clive P; Masri, Bassam A; Choi, Donok

    2008-11-01

    The degree of bonding between the femoral stem and cement in total hip replacement remains controversial. Our objective was to determine the wedge effect by debonding and stem taper angle on the structural behavior of axisymmetric stem-cement-bone cylinder models. Stainless steel tapered plugs with a rough (i.e. bonded) or smooth (i.e. debonded) surface finish were used to emulate the femoral stem. Three different stem taper angles (5 degrees , 7.5 degrees , 10 degrees ) were used for the debonded constructs. Non-tapered and tapered (7.5 degrees ) aluminum cylindrical shells were used to emulate the diaphyseal and metaphyseal segments of the femur. The cement-aluminum cylinder interface was designed to have a shear strength that simulated bone-cement interfaces ( approximately 8MPa). The test involved applying axial compression at a rate of 0.02mm/s until failure. Six specimens were tested for each combination of the variables. Finite element analysis was used to enhance the understanding of the wedge effect. The debonded stems sustained about twice as much load as the bonded stem, regardless of taper angle. The metaphyseal model carried 35-50% greater loads than the diaphyseal models and the stem taper produced significant differences. Based on the finite element analysis, failure was most probably by shear at the cement-bone interface. Our results in this simplified model suggest that smooth (i.e. debonded) stems have greater failure loads and will incur less slippage or shear failure at the cement-bone interface than rough (i.e. bonded) stems.

  18. Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study

    Czech Academy of Sciences Publication Activity Database

    Deepa, Palanisamy; Pandiyan, B. V.; Kolandaivel, P.; Hobza, Pavel

    2014-01-01

    Roč. 16, č. 5 (2014), s. 2038-2047 ISSN 1463-9076 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058 Institutional support: RVO:61388963 Keywords : hydrogen-bonds * noncovalent interactions * sigma-hole Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.493, year: 2014

  19. Mechanism of forming interfacial intermetallic compounds at interface for solid state diffusion bonding of dissimilar materials

    International Nuclear Information System (INIS)

    He, P.; Liu, D.

    2006-01-01

    The formation of brittle intermetallic compounds at the interfaces of diffusion bonds is the main cause which leads to poor bond strength. Therefore, it is very important to study and establish the formation and growth model of intermetallic compounds at the interfaces for the control process of diffusion bonding. In this paper, according to the diffusion kinetics and the thermodynamics, the principle of formation of intermetallic compounds at interfaces in the multi-component diffusion couple, the flux-energy principle, is put forward. In the light of diffusion theory, the formation capacity of the phase at the interfaces is determined by specific properties of the composition in the diffusion couple and the composition ratio of the formed phase is in agreement with the diffusion flux. In accordance with the flux-energy principle, the microstructure of the Ni/TC4 interface is Ni/TiNi 3 /TiNi/Ti 2 Ni/TC4, the microstructure of the TC4/00Cr18Ni9Ti interface is 00Cr18Ni9Ti/TiFe 2 /TiFe/Ti 2 Fe/TC4, and the microstructure of the TiAl/40Cr interface is 40Cr/TiC/Ti 3 Al + FeAl + FeAl 2 /TiAl. Multi-intermetallic compounds with the equivalent flux-energy can be formed at the interfaces at the same time

  20. Atomic bonding and mechanical properties of Al-Mg-Zr-Sc alloy

    Institute of Scientific and Technical Information of China (English)

    高英俊; 班冬梅; 韩永剑; 钟夏平; 刘慧

    2004-01-01

    The valence electron structures of Al-Mg alloy with minor Sc and Zr were calculated according to the empirical electron theory(EET) in solid. The results show that because of the strong interaction of Al atom with Zr and Sc atom in melting during solidification, the Al3 Sc and Al3 (Sc1-xZrx) particles which act as heterogeneous nuclear are firstly crystallized in alloy to make grains refine. In progress of solidification, the Al-Sc, Al-Zr-Sc segregation regions are formed in solid solution matrix of Al-Mg alloy owing to the strong interaction of Al atom with Zr, Scatoms in bulk of alloy, so in the following homogenization treatment, the finer dispersed Al3 Sc and Al3 (Sc1-x Zrx) second-particles which are coherence with the matrix are precipitated in the segregation region. These finer second particles with the strong Al-Zr, Al-Sc covalent bonds can strengthen the covalent bonds in matrix of the alloy, and also enhance the hardness and strength of Al-Mg alloy. Those finer second-particles precipitated in interface of sub-grains can also strengthen the covalence bonds there, and effectively hinder the interface of sub-grains from migrating and restrain the sub-grains from growing, and cause better thermal stability of Al-Mg alloy.

  1. Influence of Using Clinical Microscope as Auxiliary to Perform Mechanical Cleaning of Post Space: A Bond Strength Analysis.

    Science.gov (United States)

    Ferreira, Ricardo; Prado, Maíra; de Jesus Soares, Adriana; Zaia, Alexandre Augusto; de Souza-Filho, Francisco José

    2015-08-01

    The aim of the present study was to evaluate the influence of using a clinical microscope while performing mechanical cleaning of post space walls on the bond strength of a fiberglass post to dentin. Forty-five bovine roots were used. After preparation, roots were filled using gutta-percha and Pulp Canal Sealer (SybronEndo, Orange, CA). Subsequently, for post space preparation, the roots were divided into 3 groups: control (only heat condenser + specific bur of the post system); cleaning without a microscope, mechanical cleaning (after the procedure described in the control group, round burs were used to improve cleaning); and cleaning with a microscope, mechanical cleaning performed with round burs visualized under a clinical microscope. Then, fiberglass posts were cemented. The roots were prepared and evaluated by the push-out test. Data were analyzed using Kruskal-Wallis and Student-Newman-Keuls tests (P microscope (cervical 1.66 ± 2.3, middle 0.65 ± 1.1, apical 0.79 ± 1.2, and total1.04 ± 1.7), and cleaning with a microscope (cervical 3.26 ± 2.8, middle 1.97 ± 3.5, apical 1.85 ± 4.1, and total 2.37 ± 3.5). In the cleaning with a microscope group, the bond strength values were significantly higher than those in the other groups. In all groups, the main failure pattern was adhesive between cement and dentin. The use of a clinical microscope while performing mechanical cleaning during post space preparation improved the bond strength of a fiberglass post to dentin. Copyright © 2015 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

  2. Bi-layer structure of counterstreaming energetic electron fluxes: a diagnostic tool of the acceleration mechanism in the Earth's magnetotail

    Directory of Open Access Journals (Sweden)

    D. V. Sarafopoulos

    2010-02-01

    Full Text Available For the first time we identify a bi-layer structure of energetic electron fluxes in the Earth's magnetotail and establish (using datasets mainly obtained by the Geotail Energetic Particles and Ion Composition (EPIC/ICS instrument that it actually provides strong evidence for a purely spatial structure. Each bi-layer event is composed of two distinct layers with counterstreaming energetic electron fluxes, parallel and antiparallel to the local ambient magnetic field lines; in particular, the tailward directed fluxes always occur in a region adjacent to the lobes. Adopting the X-line as a standard reconnection model, we determine the occurrence of bi-layer events relatively to the neutral point, in the substorm frame; four (out of the shown seven events are observed earthward and three tailward, a result implying that four events probably occurred with the substorm's local recovery phase. We discuss the bi-layer events in terms of the X-line model; they add more constraints for any candidate electron acceleration mechanism. It should be stressed that until this time, none proposed electron acceleration mechanism has discussed or predicted these layered structures with all their properties. Then we discuss the bi-layer events in terms of the much promising "akis model", as introduced by Sarafopoulos (2008. The akis magnetic field topology is embedded in a thinned plasma sheet and is potentially causing charge separation. We assume that as the Rc curvature radius of the magnetic field line tends to become equal to the ion gyroradius rg, then the ions become non-adiabatic. At the limit Rc=rg the demagnetization process is also under way and the frozen-in magnetic field condition is violated by strong wave turbulence; hence, the ion particles in this geometry are stochastically scattered. In addition, ion diffusion probably takes place across the magnetic field, since an

  3. Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.

    Science.gov (United States)

    Lemkul, Justin A; MacKerell, Alexander D

    2017-05-09

    Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus yielding the forces governing its dynamics, using classical physics rather than more expensive quantum mechanical calculations that are computationally intractable for large systems. Most force fields used to simulate biomolecular systems use fixed atomic partial charges, neglecting the influence of electronic polarization, instead making use of a mean-field approximation that may not be transferable across environments. Recent hardware and software developments make polarizable simulations feasible, and to this end, polarizable force fields represent the next generation of molecular dynamics simulation technology. In this work, we describe the refinement of a polarizable force field for DNA based on the classical Drude oscillator model by targeting quantum mechanical interaction energies and conformational energy profiles of model compounds necessary to build a complete DNA force field. The parametrization strategy employed in the present work seeks to correct weak base stacking in A- and B-DNA and the unwinding of Z-DNA observed in the previous version of the force field, called Drude-2013. Refinement of base nonbonded terms and reparametrization of dihedral terms in the glycosidic linkage, deoxyribofuranose rings, and important backbone torsions resulted in improved agreement with quantum mechanical potential energy surfaces. Notably, we expand on previous efforts by explicitly including Z-DNA conformational energetics in the refinement.

  4. Influence of HEMA content on the mechanical and bonding properties of experimental HEMA-added glass ionomer cements

    Directory of Open Access Journals (Sweden)

    Ho-Nam Lim

    2009-08-01

    Full Text Available The purpose of this study was to determine the influence of incrementally added uncured HEMA in experimental HEMA-added glass ionomer cement (HAGICs on the mechanical and shear bond strength (SBS of these materials. Increasing contents of uncured HEMA (10-50 wt.% were added to a commercial glass ionomer cement liquid (Fuji II, GC, Japan, and the compressive and diametral tensile strengths of the resulting HAGICs were measured. The SBS to non-precious alloy, precious alloy, enamel and dentin was also determined after these surfaces were subjected to either airborne-particle abrasion (Aa or SiC abrasive paper grinding (Sp. Both strength properties of the HAGICs first increased and then decreased as the HEMA content increased, with a maximum value obtained when the HEMA content was 20% for the compressive strength and 40% for the tensile strength. The SBS was influenced by the HEMA content, the surface treatment, and the type of bonding surface (p<0.05. These results suggest that addition of an appropriate amount of HEMA to glass ionomer cement would increase diametral tensile strength as well as bond strength to alloys and teeth. These results also confirm that the optimal HEMA content ranged from 20 to 40% within the limitations of this experimental condition.

  5. Mechanical and microstructural behaviour during bonding of alumina to niobium by liquid state diffusion

    Energy Technology Data Exchange (ETDEWEB)

    Lemus R, J.; Ramirez R, M. I.; Verduzco M, J. A.; Zarate M, J., E-mail: jlruiz@umich.mx [Universidad Michoacana de San Nicolas de Hidalgo, Instituto de Investigacion en Metalurgia y Materiales, Francisco Mujica s/n, 58000 Morelia, Michoacan (Mexico)

    2015-10-15

    The objective of this work was to study various aspects of liquid state diffusion bonding of cylindrical samples of Al{sub 2}O{sub 3} and commercially pure niobium (99.7%) by brazing using a 25 μm thick 70/Cu-30/Zn (wt %) alloy as joining element. Initially, sintering of alumina powder was carried out in order to produce a 7 mm diameter samples at 1550 degrees C by 60 minutes. Joining experiments were carried out on Al{sub 2}O{sub 3}/Cu-Zn/Nb/Cu-Zn/Al{sub 2}O{sub 3} sandwich-like combinations at temperature of 920, 950 and 980 degrees C using vary holding times under Ar. The experimental results show a successful joining of Al{sub 2}O{sub 3} to Nb at 950 and 980 degrees C, however not at 920 degrees C. Joining of Al{sub 2}O{sub 3}/Cu-Zn/Nb/Cu-Zn/Al{sub 2}O{sub 3} occurred by the formation of a homogeneous diffusion zone with no interfacial cracking or porosity at the interface. Scanning electron microscopy (Sem) micrographs show the layer formed in the reaction zone. It was observed that the width of the reaction zone increases with bonding temperature and time. Electron probe microanalysis (Epma) revealed that at any particular bonding temperature, Nb travel into the Cu-Zn joining element forming a circular precipitate phase near to the Al{sub 2}O{sub 3} ceramic. Shears test evaluation show results vary from 57 to 127 MPa in samples joined at 980 degrees C and time vary from 10 to 35 minutes, respectively. (Author)

  6. Mechanical and microstructural behaviour during bonding of alumina to niobium by liquid state diffusion

    International Nuclear Information System (INIS)

    Lemus R, J.; Ramirez R, M. I.; Verduzco M, J. A.; Zarate M, J.

    2015-10-01

    The objective of this work was to study various aspects of liquid state diffusion bonding of cylindrical samples of Al 2 O 3 and commercially pure niobium (99.7%) by brazing using a 25 μm thick 70/Cu-30/Zn (wt %) alloy as joining element. Initially, sintering of alumina powder was carried out in order to produce a 7 mm diameter samples at 1550 degrees C by 60 minutes. Joining experiments were carried out on Al 2 O 3 /Cu-Zn/Nb/Cu-Zn/Al 2 O 3 sandwich-like combinations at temperature of 920, 950 and 980 degrees C using vary holding times under Ar. The experimental results show a successful joining of Al 2 O 3 to Nb at 950 and 980 degrees C, however not at 920 degrees C. Joining of Al 2 O 3 /Cu-Zn/Nb/Cu-Zn/Al 2 O 3 occurred by the formation of a homogeneous diffusion zone with no interfacial cracking or porosity at the interface. Scanning electron microscopy (Sem) micrographs show the layer formed in the reaction zone. It was observed that the width of the reaction zone increases with bonding temperature and time. Electron probe microanalysis (Epma) revealed that at any particular bonding temperature, Nb travel into the Cu-Zn joining element forming a circular precipitate phase near to the Al 2 O 3 ceramic. Shears test evaluation show results vary from 57 to 127 MPa in samples joined at 980 degrees C and time vary from 10 to 35 minutes, respectively. (Author)

  7. Insertion of molecular oxygen into a palladium(II) methyl bond: a radical chain mechanism involving palladium(III) intermediates.

    Science.gov (United States)

    Boisvert, Luc; Denney, Melanie C; Hanson, Susan Kloek; Goldberg, Karen I

    2009-11-04

    The reaction of (bipy)PdMe(2) (1) (bipy = 2,2'-bipyridine) with molecular oxygen results in the formation of the palladium(II) methylperoxide complex (bipy)PdMe(OOMe) (2). The identity of the product 2 has been confirmed by independent synthesis. Results of kinetic studies of this unprecedented oxygen insertion reaction into a palladium alkyl bond support the involvement of a radical chain mechanism. Reproducible rates, attained in the presence of the radical initiator 2,2'-azobis(2-methylpropionitrile) (AIBN), reveal that the reaction is overall first-order (one-half-order in both [1] and [AIBN], and zero-order in [O(2)]). The unusual rate law (half-order in [1]) implies that the reaction proceeds by a mechanism that differs significantly from those for organic autoxidations and for the recently reported examples of insertion of O(2) into Pd(II) hydride bonds. The mechanism for the autoxidation of 1 is more closely related to that found for the autoxidation of main group and early transition metal alkyl complexes. Notably, the chain propagation is proposed to proceed via a stepwise associative homolytic substitution at the Pd center of 1 with formation of a pentacoordinate Pd(III) intermediate.

  8. Mechanical and Physical Properties of Low Density Kenaf Core Particleboards Bonded with Different Resins

    OpenAIRE

    Mohamad Jani Saad; Izran Kamal

    2012-01-01

    Single layer kenaf (Hibiscus cannabinus) core particleboards bonded with urea formaldehyde (UF), phenol formaldehyde (PF) and polymeric 4,4-methyl phenylmethane di-isocyanate (PMDI) resins were manufactured. The boards were fabricated with three different densities i.e 350 kg/m3, 450 kg/m3 and 550 kg/m3. Each type of the resin used was sprayed at three different resin loadings on the kenaf core particles. The boards produced was evaluated for its modulus of rupture (MOR), modulus of elasticit...

  9. Wire bonding in microelectronics

    CERN Document Server

    Harman, George G

    2010-01-01

    Wire Bonding in Microelectronics, Third Edition, has been thoroughly revised to help you meet the challenges of today's small-scale and fine-pitch microelectronics. This authoritative guide covers every aspect of designing, manufacturing, and evaluating wire bonds engineered with cutting-edge techniques. In addition to gaining a full grasp of bonding technology, you'll learn how to create reliable bonds at exceedingly high yields, test wire bonds, solve common bonding problems, implement molecular cleaning methods, and much more. Coverage includes: Ultrasonic bonding systems and technologies, including high-frequency systems Bonding wire metallurgy and characteristics, including copper wire Wire bond testing Gold-aluminum intermetallic compounds and other interface reactions Gold and nickel-based bond pad plating materials and problems Cleaning to improve bondability and reliability Mechanical problems in wire bonding High-yield, fine-pitch, specialized-looping, soft-substrate, and extreme-temperature wire bo...

  10. Examining the free radical bonding mechanism of benzoquinone– and hydroquinone–methanol passivation of silicon surfaces

    International Nuclear Information System (INIS)

    Kotulak, Nicole A.; Chen, Meixi; Schreiber, Nikolas; Jones, Kevin; Opila, Robert L.

    2015-01-01

    Highlights: • Photons are required for high levels of c-Si passivation by both BQ/ME and HQ/ME solutions. • Protons are required for high levels of c-Si passivation by both BQ/ME and HQ/ME solutions. • The free radical QH· is the likely passivating species for c-Si surfaces from BQ/ME and HQ/ME solutions. - Abstract: The surface passivation of p-benzoquinone (BQ) and hydroquinone (HQ) when dissolved in methanol (ME) has been examined through effective lifetime testing of crystalline silicon (c-Si) wafers treated with the aforementioned solutions. Changes in the availability of both photons and protons in the solutions were demonstrated to affect the level of passivation achieved. The requirement of both excess protons and ambient light exposure to maintain high effective lifetimes supports the presence of a free radical species that drives the surface passivation. Surface analysis suggests a 1:1 ratio of HQ-like bonds to methoxy bonds on the c-Si surface after treatment with a BQ/ME solution.

  11. go to top Electrochemistry and Spectroscopy of an Energetic Material FOX-7. A molecular Approach to Degradation Mechanism

    Czech Academy of Sciences Publication Activity Database

    Šimková, Ludmila; Urban, Jiří; Klíma, Jiří; Ludvík, Jiří

    2012-01-01

    Roč. 4, č. 6 (2012), s. 554-560 ISSN 2035-1755 R&D Projects: GA MŠk ME09002 Institutional support: RVO:61388955 Keywords : 2,2-Dinitroethene-1,1-Diamine * Degradation Mechanism * Electrochemistry Subject RIV: CG - Electrochemistry

  12. An investigation on microstructure evolution and mechanical properties during transient liquid phase bonding of stainless steel 316L to Ti–6Al–4V

    Energy Technology Data Exchange (ETDEWEB)

    Zakipour, Shahrokh [Department of Materials Engineering, Tehran Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Halvaee, Ayoub; Amadeh, Ahmad Ali [School of Metallurgy and Materials Engineering, College of Engineering, University of Tehran, Tehran (Iran, Islamic Republic of); Samavatian, Majid, E-mail: m.samavatian@srbiau.ac.ir [Department of Materials Engineering, Tehran Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Khodabandeh, Alireza [Department of Materials Engineering, Tehran Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of)

    2015-03-25

    Highlights: • Transient liquid phase bonding of SS316L to Ti–6Al–4V was studied. • A vacuum furnace was used to prevent oxidation during the bonding process. • Diffusion of Fe, Cu and Ti at the interface led to formation of eutectic phases. • The maximum shear strength reached to 220 MPa for the bond with 50 μm thick interlayer at 900 °C. - Abstract: Transient liquid phase bonding mechanism of two dissimilar alloys stainless steel 316L and Ti–6Al–4V using pure Cu interlayer with different thicknesses was studied. In order to characterize the microstructure and compositional changes in the joint zone, scanning electron microscopy equipped with energy dispersive spectroscopy and X-ray diffraction have been applied. Microhardness and shear strength tests have been performed to investigate mechanical properties of the joints. The results showed that there are various intermetallic compounds at the interface caused by interdiffusion of Ti, Fe and Cu across the joint zone. Furthermore, increasing the interlayer thickness led to incompletion of bonding process in 60 min. The maximum shear strength of 220 MPa has been attained for the bond made at 900 °C. With the rise in bonding temperature to 960 °C, a reduction in bond strength occurs attributed to increase in width of joint zone and formation of more brittle intermetallic compounds at the interface.

  13. An investigation on microstructure evolution and mechanical properties during transient liquid phase bonding of stainless steel 316L to Ti–6Al–4V

    International Nuclear Information System (INIS)

    Zakipour, Shahrokh; Halvaee, Ayoub; Amadeh, Ahmad Ali; Samavatian, Majid; Khodabandeh, Alireza

    2015-01-01

    Highlights: • Transient liquid phase bonding of SS316L to Ti–6Al–4V was studied. • A vacuum furnace was used to prevent oxidation during the bonding process. • Diffusion of Fe, Cu and Ti at the interface led to formation of eutectic phases. • The maximum shear strength reached to 220 MPa for the bond with 50 μm thick interlayer at 900 °C. - Abstract: Transient liquid phase bonding mechanism of two dissimilar alloys stainless steel 316L and Ti–6Al–4V using pure Cu interlayer with different thicknesses was studied. In order to characterize the microstructure and compositional changes in the joint zone, scanning electron microscopy equipped with energy dispersive spectroscopy and X-ray diffraction have been applied. Microhardness and shear strength tests have been performed to investigate mechanical properties of the joints. The results showed that there are various intermetallic compounds at the interface caused by interdiffusion of Ti, Fe and Cu across the joint zone. Furthermore, increasing the interlayer thickness led to incompletion of bonding process in 60 min. The maximum shear strength of 220 MPa has been attained for the bond made at 900 °C. With the rise in bonding temperature to 960 °C, a reduction in bond strength occurs attributed to increase in width of joint zone and formation of more brittle intermetallic compounds at the interface

  14. Energetic evaluation of a mechanical dryer (flex) to familiar agriculture; Avaliacao energetica de um secador mecanico (FLEX) para cafeicultura familiar

    Energy Technology Data Exchange (ETDEWEB)

    Donzeles, Sergio M.L. [Empresa de Pesquisa Agropecuaria de Minas Gerais (CTZM/EPAMIG), Vicosa, MG (Brazil). Centro Tecnologico da Zona da Mata], E-mail: slopes@ufv.br; Silva, Juarez S.; Martin, Samuel; Nogueira, R.M.; Silva, Jadir N.; Zanata, Fabio L. [Universidade Federal de Vicosa (DEA/UFV), MG (Brazil). Dept. de Engenharia Agricola], Emails: juarez@ufv.br, jadir@ufv.br, samuel.martin@ufv.br

    2009-07-01

    Actually, the coffee is one of the most important exportation crops of the country. The utilization of obsolete or unsuitable processes, specifically related to the coffee drying, it can to damage the final quality of the product, besides to result in a low profitability of the coffee growing. In this work a mechanical drier (flex) was built, for the familiar coffee growing, being subsequently evaluated, to the drying of peeled cherry coffee, by the realization of two tests: one with heating of the air using vegetable coal and other combining the use of solar heater with vegetable coal. Basing on the results, it was possible to conclude that the drying of coffee in the mechanical drier Flex can be carried out using vegetable coal as fuel as well as associating the use of the vegetable coal with the solar collector, to save energy. (author)

  15. Radiation-thermal effects change of physico-mechanical properties in reactor materials irradiated with neutrons and energetic charged particles

    International Nuclear Information System (INIS)

    Hofman, A.

    1999-01-01

    In the first part of the report (chapter 1) the earlier results of the important scientific and technological investigations which were performed in the seventies years in Poland have been presented. They concerned the fabrication, corrosion, mechanical properties of materials for research and power reactors. Being of the general survey character, the chapter includes own, original results of research of thermal irradiation effects on microstructure evolution phase transformations and mechanical properties of reactor materials. The kinetics of isothermal transformation β→α in U-Cr 0.4% wt. alloy has been studied. Factors affecting stress-corrosion cracking of zirconium in iodine vapour have been investigated. The rings and loops for irradiation specimens and Hot Laboratory for postirradiation examination of construction materials is described. In the second part (chapters 2, 3, 4, 5) performed the investigations and simulations of radiation damage in metals by heavy ion beams (E > 1 MeV/a.m.n.) were described scientific base and technical problems of the method of irradiation of heavy ions and of the examination of irradiated samples is presented. It is followed by a summary of the results of simulation and reactor experiments on different materials. Radiation hardening of a number metals (Al, Zr, Cu, Ni, U) irradiated by heavy ion and neutrons, mechanical properties and microstructural evolution in ion and neutron irradiated austenitic stainless steel is described. The last chapter is a description of practical aspects of the presented studies in nuclear science and technology. (author)

  16. Magnetization reversal mechanisms in hybrid resin-bonded Nd Fe B magnets

    Science.gov (United States)

    Plusa, D.; Dospial, M.; Slusarek, B.; Kotlarczyk, U.

    2006-11-01

    The magnetic properties of isotropic epoxy resin-bonded magnets prepared by mixing a hard magnetic powder made from melt quenched Nd-Fe-Co-B ribbons and a soft magnetic iron powder have been examined. The magnetization reversal processes and the magnetic parameters have been studied by the measurement of the virgin magnetization curves, the major and minor hysteresis loops and sets of recoil curves. From these recoil curves the field dependence of the reversible and irreversible magnetization components during the magnetization and demagnetization processes has been derived. The remanence relationship was used to study the nature of magnetic interaction between the grains. A study of interaction domains was conducted using optical microscopy. Groups of domains, each over several grains, were observed. It was found that the reversal process in the samples investigated involves the rotation of magnetization vectors in the iron powder grains and pinning of domain walls at the MQP-B grain boundaries.

  17. Magnetization reversal mechanisms in hybrid resin-bonded Nd-Fe-B magnets

    International Nuclear Information System (INIS)

    Plusa, D.; Dospial, M.; Slusarek, B.; Kotlarczyk, U.

    2006-01-01

    The magnetic properties of isotropic epoxy resin-bonded magnets prepared by mixing a hard magnetic powder made from melt quenched Nd-Fe-Co-B ribbons and a soft magnetic iron powder have been examined. The magnetization reversal processes and the magnetic parameters have been studied by the measurement of the virgin magnetization curves, the major and minor hysteresis loops and sets of recoil curves. From these recoil curves the field dependence of the reversible and irreversible magnetization components during the magnetization and demagnetization processes has been derived. The remanence relationship was used to study the nature of magnetic interaction between the grains. A study of interaction domains was conducted using optical microscopy. Groups of domains, each over several grains, were observed. It was found that the reversal process in the samples investigated involves the rotation of magnetization vectors in the iron powder grains and pinning of domain walls at the MQP-B grain boundaries

  18. 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.

  19. Microstructure, mechanical properties and texture of an AA6061/AA5754 composite fabricated by cross accumulative roll bonding

    Energy Technology Data Exchange (ETDEWEB)

    Verstraete, K., E-mail: kevin.verstraete@u-psud.fr [Université Paris-Sud, SP2M, ICMMO, UMR CNRS 8182, 91405 Orsay Cedex (France); Helbert, A.L. [Université Paris-Sud, SP2M, ICMMO, UMR CNRS 8182, 91405 Orsay Cedex (France); Brisset, F. [Université Paris-Sud, ICMMO, UMR CNRS 8182, 91405 Orsay Cedex (France); Benoit, A.; Paillard, P. [Institut des Matériaux Jean Rouxel (IMN), UMR 6502, Polytech’Nantes, Nantes Cedex (France); Baudin, T. [Université Paris-Sud, SP2M, ICMMO, UMR CNRS 8182, 91405 Orsay Cedex (France)

    2015-07-29

    AA6061 alloy is a widely used material in the automotive and aerospace industries, but is prone to hot cracking, which limits its weldability. To prevent this phenomenon, the AA6061/AA5754 composite was formed using a severe plastic deformation technique, Cross Accumulative Roll Bonding (CARB), at an elevated temperature (350 °C) to ensure good bonding between layers. This technique was efficient to maintain a small grain size, even under the process temperature conditions, and consequently, preserve good mechanical properties. The composite had better mechanical properties than the initial aluminium alloys. Microstructure and texture remained stable after two cycles and yield stress tended towards an equal value in the rolling and the transverse directions. After two cycles, the main component was the {001}〈110〉 rotated Cube, which was maintained for up to 10 cycles. Diffusion was more effective as the strain increased. Finally, a tungsten inert gas (TIG) welding process was performed on the composite and confirmed resistance to hot cracking.

  20. Effects of bonding bakeout thermal cycles on pre- and post irradiation microstructures, physical, and mechanical properties of copper alloys

    Energy Technology Data Exchange (ETDEWEB)

    Singh, B.N.; Eldrup, M.; Toft, P.; Edwards, D.J. [Pacific Northwest National Laboratory, Richland, WA (United States)

    1996-10-01

    At present, dispersion strengthened (DS) copper is being considered as the primary candidate material for the ITER first wall and divertor components. Recently, it was agreed among the ITER parties that a backup alloy should be selected from the two well known precipitation hardened copper alloys, CuCrZr and CuNiBe. It was therefore decided to carry out screening experiments to simulate the effect of bonding and bakeout thermal cycles on microstructure, mechanical properties, and electrical resistivity of CuCrZr and CuNiBe alloys. On the basis of the results of these experiments, one of the two alloys will be selected as a backup material. Tensile specimens of CuCrZr and CuNiBe alloys were given various heat treatments corresponding to solution anneal, prime ageing, and bonding thermal cycle followed by reageing and the reactor bakeout treatment at 623K for 100 hours. Tensile specimens of the DS copper were also given the heat treatment corresponding to the bonding thermal cycle. A number of these heat treated specimens of CuCrZr, CuNiBe, and DS copper were neutron irradiated at 523K to a dose level of {approx}0.3 dpa (NRT) in the DR-3 reactor at Riso. Both unirradiated and irradiated specimens with the various heat treatments were tensile tested at 532K. The dislocation, precipitate and void microstructures and electrical resistivity of these specimens were also determined. Results of these investigations will be reported and discussed in terms of thermal and irradiation stability of precipitates and irradiation-induced precipitation and recovery of dislocation microstructure. Results show that the bonding and bakeout thermal cycles are not likely to have any serious deleterious effects on the performance of these alloys. The CuNiBe alloys were found to be susceptible to radiation-induced embrittlement, however, the exact mechanism is not yet known. It is thought that radiation-induced precipitation and segregation of the beryllium may be responsible.

  1. Cohesive zone model for direct silicon wafer bonding

    Science.gov (United States)

    Kubair, D. V.; Spearing, S. M.

    2007-05-01

    Direct silicon wafer bonding and decohesion are simulated using a spectral scheme in conjunction with a rate-dependent cohesive model. The cohesive model is derived assuming the presence of a thin continuum liquid layer at the interface. Cohesive tractions due to the presence of a liquid meniscus always tend to reduce the separation distance between the wafers, thereby opposing debonding, while assisting the bonding process. In the absence of the rate-dependence effects the energy needed to bond a pair of wafers is equal to that needed to separate them. When rate-dependence is considered in the cohesive law, the experimentally observed asymmetry in the energetics can be explained. The derived cohesive model has the potential to form a bridge between experiments and a multiscale-modelling approach to understand the mechanics of wafer bonding.

  2. Restricted N-terminal truncation of cardiac troponin T: a novel mechanism for functional adaptation to energetic crisis.

    Science.gov (United States)

    Feng, Han-Zhong; Biesiadecki, Brandon J; Yu, Zhi-Bin; Hossain, M Moazzem; Jin, J-P

    2008-07-15

    The N-terminal variable region of cardiac troponin T (TnT) is a regulatory structure that can be selectively removed during myocardial ischaemia reperfusion by mu-calpain proteolysis. Here we investigated the pathophysiological significance of this post-translational modification that removes amino acids 1-71 of cardiac TnT. Working heart preparations were employed to study rat acute myocardial infarction and transgenic mouse hearts over-expressing the N-terminal truncated cardiac TnT (cTnT-ND). Ex vivo myocardial infarction by ligation of the left anterior descending coronary artery induced heart failure and produced cTnT-ND not only in the infarct but also in remote zones, including the right ventricular free wall, indicating a whole organ response in the absence of systemic neurohumoral mechanisms. Left ventricular pressure overload in mouse working hearts produced increased cTnT-ND in both ventricles, suggesting a role of haemodynamic stress in triggering an acute whole organ proteolytic regulation. Transgenic mouse hearts in which the endogenous intact cardiac TnT was partially replaced by cTnT-ND showed lowered contractile velocity. When afterload increased from 55 mmHg to 90 mmHg, stroke volume decreased in the wild type but not in the transgenic mouse hearts. Correspondingly, the left ventricular rapid-ejection time of the transgenic mouse hearts was significantly longer than that of wild type hearts, especially at high afterload. The restricted deletion of the N-terminal variable region of cardiac troponin T demonstrates a novel mechanism by which the thin filament regulation adapts to sustain cardiac function under stress conditions.

  3. Generalised fracture mechanics approach to the interfacial failure analysis of a bonded steel-concrete joint

    Czech Academy of Sciences Publication Activity Database

    De Corte, W.; Helincks, P.; Boel, V.; Klusák, Jan; Seitl, Stanislav; De Schutter, G.

    2017-01-01

    Roč. 11, č. 42 (2017), s. 147-160 ISSN 1971-8993 R&D Projects: GA MŠk(CZ) LQ1601; GA ČR(CZ) GA16-18702S Institutional support: RVO:68081723 Keywords : Epoxy adhesive * Fracture mechanics * Interfacial properties * Numerical study * Push-out test * Steel-concrete joint Subject RIV: JL - Materials Fatigue, Friction Mechanics OBOR OECD: Audio engineering, reliability analysis

  4. Mechanical strength model for plastic bonded granular materials at high strain rates and large strains

    International Nuclear Information System (INIS)

    Browning, R.V.; Scammon, R.J.

    1998-01-01

    Modeling impact events on systems containing plastic bonded explosive materials requires accurate models for stress evolution at high strain rates out to large strains. For example, in the Steven test geometry reactions occur after strains of 0.5 or more are reached for PBX-9501. The morphology of this class of materials and properties of the constituents are briefly described. We then review the viscoelastic behavior observed at small strains for this class of material, and evaluate large strain models used for granular materials such as cap models. Dilatation under shearing deformations of the PBX is experimentally observed and is one of the key features modeled in cap style plasticity theories, together with bulk plastic flow at high pressures. We propose a model that combines viscoelastic behavior at small strains but adds intergranular stresses at larger strains. A procedure using numerical simulations and comparisons with results from flyer plate tests and low rate uniaxial stress tests is used to develop a rough set of constants for PBX-9501. Comparisons with the high rate flyer plate tests demonstrate that the observed characteristic behavior is captured by this viscoelastic based model. copyright 1998 American Institute of Physics

  5. Microstructure and Strengthening Mechanisms of Carbon Nanotube Reinforced Magnesium Matrix Composites Fabricated by Accumulative Roll Bonding

    International Nuclear Information System (INIS)

    Yoo, Seong Jin; Kim, Woo Jin

    2014-01-01

    A combination of accumulative roll bonding (ARB) and high-energy ball milling was used to fabricate carbon nano tube (CNT)-reinforced Mg composites in sheet form. CNT-Al composite powders synthesized using the high-energy ball-milling process, were coated on the surface of Mg sheets using either spraying or dipping methods. The coated sheets were stacked and then subjected to ARB. Formation of CNT-intermetallic compounds through inter-diffusion between Al and Mg, fragmentation of the CNTintermetallic compounds, and their dispersion into the matrix by plastic flow; as well as dissolution of the intermetallic compound particles into the matrix while leaving CNTs in the matrix, occurred in sequence during the ARB process. This eventually resulted in the uniform distribution of nano-sized CNT particles in the Mg matrix. As the thickness of the Mg sheet and of the coating layer of Al-CNT powder on the surface of the Mg sheet were similar, the dispersion of CNTs into the Mg matrix occurred more uniformly and the strengthening effect of adding CNTs was greater. The strengthening gained by adding CNTs was attributed to Orowan strengthening and dislocation-density increase due to a thermal mismatch between the matrix and the CNTs.

  6. Pectoral fin contact as a mechanism for social bonding among dolphins

    Science.gov (United States)

    Dudzinski, Kathleen; Ribic, Christine

    2017-01-01

    Bottlenose dolphins are large-brained social mammals residing in a fission-fusion society with relationships that are established and maintained over decades. We examined a decade-long data set of inter-individual pectoral fin contact exchanges to better understand how dolphins share information via tactile contact. Sex and age are significant factors in pectoral fin contact within non-kin dolphin dyads. Adult females shared more pectoral fin contacts with other adult females, while younger females showed no pattern of contact. Males shared more pectoral fin contacts with other males as juveniles and as adults, but showed no difference in the number of touches versus rubs as pectoral fin contacts with other males. Whether in the role of initiator as rubber or initiator as rubbee, male dolphins again preferred other males. These results support the notion that dolphins, especially male dolphins, might use pectoral fin contact as one tool in their repertoire for social bonding to establish, maintain and manage their inter-individual relationships. Additionally, it is also likely that the exchange of pectoral fin contact is developed and refined as individuals age, mature socially, and establish their place within a fission-fusion society.

  7. Subcontract Report: Diffusion Mechanisms and Bond Dynamics in Solid Electrolyte Ion-Conductors

    Energy Technology Data Exchange (ETDEWEB)

    Zevgolis, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hall, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Alvez, T. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Mehmedovic, Z. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Shea, P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Varley, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Wood, B. C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Adelstein, N. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-10-03

    We employ first-principles molecular dynamics simulations and Maximally Localized Wannier Function (MLWF) analysis to explore how halide substitution and nano-phase microstructures affect diffusivity, through the activation energy barrier - Ea and D0, in the solid electrolyte Li3InBr6-xClx. We find that nano-phase microstructures with x=3 (50-50 Br-Cl) mixed composition have a higher diffusivity compared to x=2 and x=3 solid solutions. There is a positive linear relationship between ln(D0.) and Ea, which suggests that for superionic conductivity optimizing both the activation energy and the D0 is important. Bond frustration due to mismatch in crystal geometry and ideal coordination number leads to especially high diffusivity through a high D0 in the x=3 composition.

  8. 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.

  9. 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.

  10. Orbit-based analysis of nonlinear energetic ion dynamics in tokamaks. II. Mechanisms for rapid chirping and convective amplification

    Energy Technology Data Exchange (ETDEWEB)

    Bierwage, Andreas [National Institutes for Quantum and Radiological Science and Technology, Rokkasho Fusion Institute, Aomori 039-3212 (Japan); Shinohara, Kouji [National Institutes for Quantum and Radiological Science and Technology, Naka Fusion Institute, Ibaraki 311-0193 Japan (Japan)

    2016-04-15

    The nonlinear interactions between shear Alfvén modes and tangentially injected beam ions in the 150–400 keV range are studied numerically in realistic geometry for a JT-60U tokamak scenario. In Paper I, which was reported in the companion paper, the recently developed orbit-based resonance analysis method was used to track the resonant frequency of fast ions during their nonlinear evolution subject to large magnetic and electric drifts. Here, that method is applied to map the wave-particle power transfer from the canonical guiding center phase space into the frequency-radius plane, where it can be directly compared with the evolution of the fluctuation spectra of fast-ion-driven modes. Using this technique, we study the nonlinear dynamics of strongly driven shear Alfvén modes with low toroidal mode numbers n = 1 and n = 3. In the n = 3 case, both chirping and convective amplification can be attributed to the mode following the resonant frequency of the radially displaced particles, i.e., the usual one-dimensional phase locking process. In the n = 1 case, a new chirping mechanism is found, which involves multiple dimensions, namely, wave-particle trapping in the radial direction and phase mixing across velocity coordinates.

  11. A theoretical model investigation of peptide bond formation involving two water molecules in ribosome supports the two-step and eight membered ring mechanism

    International Nuclear Information System (INIS)

    Wang, Qiang; Gao, Jun; Zhang, Dongju; Liu, Chengbu

    2015-01-01

    Highlights: • We theoretical studied peptide bond formation reaction mechanism with two water molecules. • The first water molecule can decrease the reaction barriers by forming hydrogen bonds. • The water molecule mediated three-proton transfer mechanism is the favorable mechanism. • Our calculation supports the two-step and eight membered ring mechanism. - Abstract: The ribosome is the macromolecular machine that catalyzes protein synthesis. The kinetic isotope effect analysis reported by Strobel group supports the two-step mechanism. However, the destination of the proton originating from the nucleophilic amine is uncertain. A computational simulation of different mechanisms including water molecules is carried out using the same reaction model and theoretical level. Formation the tetrahedral intermediate with proton transfer from nucleophilic nitrogen, is the rate-limiting step when two water molecules participate in peptide bond formation. The first water molecule forming hydrogen bonds with O9′ and H15′ in the A site can decrease the reaction barriers. Combined with results of the solvent isotope effects analysis, we conclude that the three-proton transfer mechanism in which water molecule mediate the proton shuttle between amino and carbon oxygen in rate-limiting step is the favorable mechanism. Our results will shield light on a better understand the reaction mechanism of ribosome

  12. 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.

  13. Mechanism and energetics for complexation of 90Y with 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA), a model for cancer radioimmunotherapy

    International Nuclear Information System (INIS)

    Jang, Y.H.; Blanco, M.; Dasgupta, S.; Keire, D.A.; Shively, J.E.; Goddard, W.A. III

    1999-01-01

    A promising cancer therapy involves the use of the macrocyclic polyaminoacetate DOTA (1,4,6,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) attached to a tumor-targeting antibody complexed with the β emitter 90 Y 3+ . However, incorporation of the 90 Y into the DOTA conjugate is too slow. To identify the origins of this problem, ab initio quantum chemistry methods (B3LYP/:ACVP* and HF/LACVP*) were used to predict structures and energetics. The authors find that the initial complex YH 2 (DOTA) + is 4-coordinate (the four equivalent carboxylate oxygens), which transforms to YH(DOTA) (5-coordinate with one ring N and four carboxylate oxygens), and finally to Y(DOTA) - , which is 8-coordinate (four oxygens and four nitrogens). The rate-determining step is the conversion of YH(DOTA) to Y(DOTA) - , which was calculated to have an activation free energy (aqueous phase) of 8.4 kcal/mol, in agreement with experimental results (8.1--9.3 kcal/mol) for various metals to DOTA [Kumar, K.; Tweedle, M.F. Inorg. Chem. 1993, 32, 4193--4199; Wu, S.L.; Horrocks, W.D., Jr., Inorg. Chem. 1995, 34, 3724--2732]. On the basis of this mechanism the authors propose a modified chelate, DO3AlPr, which has calculated at a much faster rate of incorporation

  14. Novel fabrication method for 3D microstructures using surface-activated bonding and its application to micro-mechanical parts

    Science.gov (United States)

    Yamada, Takayuki; Takahashi, Mutsuya; Ozawa, Takashi; Tawara, Satoshi; Goto, Takayuki

    2002-11-01

    The purpose of this work is to demonstrate that a novel fabrication method for 3-D microstructures (FORMULA) is applicable to fabrication of micro mechanical parts with a large flexibility. This method is a kind of layer manufacturing method of thin films for metallic or dielectric microstructures using surface-activated bonding (SAB). The bonding interfaces of thin films are investigated by transmission electron microscope (TEM). Voids were observed at the interfaces of both pure aluminum films and Al-Cu alloy films. The ratio of void on the Al-Cu/Al-Cu interface is much larger than that of Al/Al interface, although the films have the same surface roughness of 3nm in Ra (average roughness). And approximately 10nm-thick amorphous intermediate layers were found at the interfaces. Furthermore, we have fabricated a micro gear of 900μm in diameter and 200μm in height, which is about ten times as large as our previous test pieces. Overhung structures such as a bridge structure and a cantilever were also fabricated without supporting layers beneath them.

  15. Oxidation effects on the mechanical properties of SiC fiber-reinforced reaction-bonded silicon nitride matrix composites

    Science.gov (United States)

    Bhatt, Ramakrishna T.

    1989-01-01

    The room temperature mechanical properties of SiC fiber reinforced reaction bonded silicon nitride composites were measured after 100 hrs exposure at temperatures to 1400 C in nitrogen and oxygen environments. The composites consisted of approx. 30 vol percent uniaxially aligned 142 micron diameter SiC fibers in a reaction bonded Si3N4 matrix. The results indicate that composites heat treated in a nitrogen environment at temperatures to 1400 C showed deformation and fracture behavior equivalent to that of the as-fabricated composites. Also, the composites heat treated in an oxidizing environment beyond 400 C yielded significantly lower tensile strength values. Specifically in the temperature range from 600 to 1000 C, composites retained approx. 40 percent of their as-fabricated strength, and those heat treated in the temperatures from 1200 to 1400 C retained 70 percent. Nonetheless, for all oxygen heat treatment conditions, composite specimens displayed strain capability beyond the matrix fracture stress; a typical behavior of a tough composite.

  16. A Study On The Metal Carbide Composite Diffusion Bonding For Mechanical Seal

    Directory of Open Access Journals (Sweden)

    Kim D.-K.

    2015-06-01

    Full Text Available Mechanical Seal use highly efficient alternative water having a great quantity of an aqueous solution and has an advantage no corrosion brine. Metal Carbide composites have been investigated as potential materials for high temperature structural applications and for application in the processing industry. The existing Mechanical seal material is a highly expensive carbide alloy, and it is difficult to take a price advantage. Therefore the study of replacing body area with inexpensive steel material excluding O-ring and contact area which demands high characteristics is needed.

  17. Energetics Conditioning Facility

    Data.gov (United States)

    Federal Laboratory Consortium — The Energetics Conditioning Facility is used for long term and short term aging studies of energetic materials. The facility has 10 conditioning chambers of which 2...

  18. Microstructural evolution, mechanical properties, and strain hardening behavior of ultrafine grained commercial pure copper during the accumulative roll bonding process

    Energy Technology Data Exchange (ETDEWEB)

    Fattah-alhosseini, A. [Department of Materials Engineering, Bu-Ali Sina University, Hamedan 65178-38695 (Iran, Islamic Republic of); Imantalab, O., E-mail: o.imantalab@gmail.com [Department of Materials Engineering, Bu-Ali Sina University, Hamedan 65178-38695 (Iran, Islamic Republic of); Mazaheri, Y. [Department of Materials Engineering, Bu-Ali Sina University, Hamedan 65178-38695 (Iran, Islamic Republic of); Keshavarz, M.K. [Department of Engineering Physics, Polytechnique Montreal, Montreal (Canada)

    2016-01-05

    In this study, the microstructural evolution, mechanical properties, and strain hardening behavior of commercial pure copper processed by the accumulative roll bonding (ARB) were investigated. Transmission electron microscopy (TEM) micrographs and atomic force microscopy (AFM) images indicated that with increasing the number of ARB cycles, the grain size of samples decreased. An Ultrafine grained (UFG) structure with an average grain size of about 200 nm was achieved after four cycles of ARB. The yield and ultimate tensile strength of pure copper with the UFG microstructure was reached about 360 MPa and 396 MPa (about 400% and 100% higher than that of the annealed state), respectively. All ARB-processed copper samples showed lower strain hardening exponent in comparison with the annealed state. Moreover, the strain hardening rate increased with increasing ARB cycles up to 3 cycles and then decreased.

  19. Microstructural evolution, mechanical properties, and strain hardening behavior of ultrafine grained commercial pure copper during the accumulative roll bonding process

    International Nuclear Information System (INIS)

    Fattah-alhosseini, A.; Imantalab, O.; Mazaheri, Y.; Keshavarz, M.K.

    2016-01-01

    In this study, the microstructural evolution, mechanical properties, and strain hardening behavior of commercial pure copper processed by the accumulative roll bonding (ARB) were investigated. Transmission electron microscopy (TEM) micrographs and atomic force microscopy (AFM) images indicated that with increasing the number of ARB cycles, the grain size of samples decreased. An Ultrafine grained (UFG) structure with an average grain size of about 200 nm was achieved after four cycles of ARB. The yield and ultimate tensile strength of pure copper with the UFG microstructure was reached about 360 MPa and 396 MPa (about 400% and 100% higher than that of the annealed state), respectively. All ARB-processed copper samples showed lower strain hardening exponent in comparison with the annealed state. Moreover, the strain hardening rate increased with increasing ARB cycles up to 3 cycles and then decreased.

  20. Synthesis, growth, structural, optical, thermal, electrical and mechanical properties of hydrogen bonded organic salt crystal: Triethylammonium-3, 5-dinitrosalicylate

    Science.gov (United States)

    Rajkumar, Madhu; Chandramohan, Angannan

    2017-04-01

    Triethylammonium-3, 5-dinitrosalicylate, an organic salt was synthesized and single crystals grown by slow solvent evaporation solution growth technique using methanol as a solvent. The presence of various functional groups and mode of vibrations has been confirmed by FT-IR spectroscopic technique. The UV-vis-NIR Spectrum was recorded in the range 200-1200 nm to find optical transmittance window and lower cut off wavelength of the title crystal. The formation of the salt and the molecular structure was confirmed by NMR spectroscopic technique. Crystal system, crystalline nature, cell parameters and hydrogen bonding interactions of the grown crystal were determined by single crystal x-ray diffraction analysis. The thermal characteristics of grown crystal were analyzed by thermo gravimetric and differential thermal analyses. Dielectric studies were carried out to study the distribution of charges within the crystal. The mechanical properties of the title crystal were studied by Vicker's microhardness technique.

  1. Channel-coupling theory of covalent bonding in H2: A further application of arrangement-channel quantum mechanics

    International Nuclear Information System (INIS)

    Levin, F.S.; Krueger, H.

    1977-01-01

    The dissociation energy D/sub e/ and the equilibrium proton-proton separation R/sub eq/ of H 2 are calculated using the methods of arrangement-channel quantum mechanics. This theory is the channel component version of the channel-coupling array approach to many-body scattering, applied to bound-state problems. In the approximation used herein, the wave function is identical to that of the classic Heitler-London-Sugiura valence-bond calculation, which gave D/sub e/ = 3.14 eV and R/sub eq/ = 1.65a 0 , values accurate to 34% and 17.8%, respectively. The present method yields D/sub e/ = 4.437 eV and R/sub eq/ approx. = 1.42a 0 , accurate to 6.5% and 1%, respectively. Some implications of these results are discussed

  2. TRP channels: a missing bond in the entrainment mechanism of peripheral clocks throughout evolution

    OpenAIRE

    Poletini, Maristela O; Moraes, Maria Nath?lia; Ramos, Bruno C?sar; Jer?nimo, Rodrigo; Castrucci, Ana Maria de Lauro

    2015-01-01

    Circadian rhythm may be understood as a temporal organization that works to orchestrate physiological processes and behavior in a period of approximately 24?h. Because such temporal organization has evolved in the presence of predictable environmental clues, such as day length, tides, seasons, and temperature, the organism has confronted the natural selection in highly precise intervals of opportunities and risks, generating temporal programs and resetting mechanisms, which are well conserved...

  3. The bell that rings light a primer in quantum mechanics and chemical bonding

    CERN Document Server

    Wallace, Dorothy

    2006-01-01

    This book is an introduction to quantum mechanics and mathematics that leads to the solution of the Schrodinger equation. It can be read and understood by undergraduates without sacrificing the mathematical details necessary for a complete solution giving the shapes of molecular orbitals seen in every chemistry text. Readers are introduced to many mathematical topics new to the undergraduate curriculum, such as basic representation theory, Schur's lemma, and the Legendre polynomials.

  4. 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.

  5. Mechanical Properties of Abutments: Resin-Bonded Glass Fiber-Reinforced Versus Titanium.

    Science.gov (United States)

    Bassi, Mirko Andreasi; Bedini, Rosells; Pecci, Raffaela; Ioppolo, Pietro; Laritano, Dorina; Carinci, Francesco

    2016-01-01

    The clinical success and longevity of endosseous implants, after their prosthetic finalization, mainly depends on mechanical factors. Excessive mechanical stress has been shown to cause initial bone loss around implants in the presence of a rigid implant-prosthetic connection. The implant abutments are manufactured with high elastic modulus materials such as titanium, steel, precious alloys, or esthetic ceramics. These materials do not absorb any type of shock from the chewing loads or ensure protection of the bone-implant interface, especially when the esthetic restorative material is ceramic rather than composite resin. The mechanical resistance to cyclical load was evaluated in a tooth-colored fiber-reinforced abutment prototype (TCFRA) and compared to that of a similarly shaped titanium abutment (TA). Eight TCFRAs and eight TAs were adhesively cemented on as many titanium implants. The swinging the two types of abutments showed during the application of sinusoidal load was also analyzed. In the TA group, fracture and deformation occurred in 12.5% of samples, while debonding occurred in 62.5%. In the TCFRA group, only debonding was present, in 37.5% of samples. In comparison to the TAs, the TCFRAs exhibited greater swinging during the application of sinusoidal load. In the TA group extrusion prevailed, whereas in the TCFRA group intrusion was more frequent. TCFRA demonstrated a greater elasticity than did TAs to the flexural load, absorbing part of the transversal load applied on the fixture during the chewing function and thus reducing the stress on the bone-implant interface.

  6. Local reinforcement of magnesium components by friction processing. Determination of bonding mechanisms and assessment of joint properties

    Energy Technology Data Exchange (ETDEWEB)

    Pinheiro, G.A. [GKSS-Forschungszentrum Geesthacht GmbH (Germany). Inst. fuer Materialforschung

    2008-07-01

    The development of new creep-resistant and cost effective die casting magnesium alloys, such as AE, MRI, MEZ, ACM, AXJ, AJ, WE, have emerged as an alternative, to fulfil the modern demands in structurally relevant applications, such as engine blocks, gears and converter boxes. However, in most cases, magnesium components are screwed with aluminium and steel bolts, which lead the screwed joints to lose the preload force, due to relaxation. This barrier thereby limits the broad use of magnesium within this segment and should somehow find an adequate solution to help overcome this limitation. Furthermore, together with alloy development and the addition of reinforcement (MMCs), local material engineering processes have been conceived and are considered a method to improve the properties and therefore expand the number of potential applications for magnesium alloys. In this context, Friction Welding (FW) and particularly Friction Hydro Pillar Processing (FHPP), which can be described as a drill and fill process, appear to be an alternative to make the use of magnesium more widespread. For this reason, FHPP is intended to be used, to locally reinforce the mechanically fastened magnesium components. With this approach, regions submitted to the stresses imposed by tightening forces can be compensated by the use of a material with superior properties. It is not required to fabricate the whole structure from an expensive material, thus saving costs and thereby satisfying the economic pressures of an increasingly competitive global market. In the present work, a preliminary experimental matrix was defined and used to determine the optimal welding conditions for each specific material combination selected. Further, elaborate experimental techniques are used to describe the process parameters-microstructure-properties relationships and the consequent mechanisms leading to bonding in FHPP welds in similar and dissimilar configurations. The welds were performed using a hydraulic

  7. Energetic cost of communication.

    Science.gov (United States)

    Stoddard, Philip K; Salazar, Vielka L

    2011-01-15

    Communication signals may be energetically expensive or inexpensive to produce, depending on the function of the signal and the competitive nature of the communication system. Males of sexually selected species may produce high-energy advertisement signals, both to enhance detectability and to signal their size and body condition. Accordingly, the proportion of the energy budget allocated to signal production ranges from almost nothing for many signals to somewhere in excess of 50% for acoustic signals in short-lived sexually selected species. Recent data from gymnotiform electric fish reveal mechanisms that regulate energy allocated to sexual advertisement signals through dynamical remodeling of the excitable membranes in the electric organ. Further, males of the short-lived sexually selected species, Brachyhypopomus gauderio, trade off among different metabolic compartments, allocating energy to signal production while reducing energy used in other metabolic functions. Female B. gauderio, by contrast, do not trade off energy between signaling and other functions. To fuel energetically expensive signal production, we expect a continuum of strategies to be adopted by animals of different life history strategies. Future studies should explore the relation between life history and energy allocation trade-offs.

  8. Quantum mechanics models of the methanol dimer: OH⋯O hydrogen bonds of β-d-glucose moieties from crystallographic data.

    Science.gov (United States)

    Cintrón, Michael Santiago; Johnson, Glenn P; French, Alfred D

    2017-04-18

    The interaction of two methanol molecules, simplified models of carbohydrates and cellulose, was examined using a variety of quantum mechanics (QM) levels of theory. Energy plots for hydrogen bonding distance (H⋯O) and angle (OH⋯O) were constructed. All but two experimental structures were located in stabilized areas on the vacuum phase energy plots. Each of the 399 models was analyzed with Bader's atoms-in-molecules (AIM) theory, which showed a widespread ability by the dimer models to form OH⋯O hydrogen bonds that have bond paths and Bond Critical Points. Continuum solvation calculations suggest that a portion of the energy-stabilized structures could occur in the presence of water. A survey of the Cambridge Structural Database (CSD) for all donor-acceptor interactions in β-D-glucose moieties examined the similarities and differences among the hydroxyl groups and acetal oxygen atoms that participate in hydrogen bonds. Comparable behavior was observed for the O2H, O3H, O4H, and O6H hydroxyls, acting either as acceptors or donors. Ring O atoms showed distinct hydrogen bonding behavior that favored mid-length hydrogen bonds. Published by Elsevier Ltd.

  9. Interfacial Reaction Characteristics and Mechanical Properties of Welding-brazing Bonding Between AZ31B Magnesium Alloy and PRO500 Ultra-high Strength Steel

    Directory of Open Access Journals (Sweden)

    CHEN Jian-hua

    2017-11-01

    Full Text Available Experiments were carried out with TIG welding-brazing of AZ31B magnesium alloy to PRO500 steel using TIG arc as heat source. The interfacial reaction characteristics and mechanical properties of the welding-brazing bonding were investigated. The results show that an effective bonding is achieved between AZ31B magnesium alloy and PRO500 steel by using TIG welding-brazing method. Some spontaneous oxidation reactions result in the formation of a transition zone containing AlFe3 phase with rich oxide. The micro-hardness value of the interfacial transition zone is between that of the AZ31B and the PRO500. Temper softening zone appears due to the welding thermal cycle nearby the bonding position in the interface. A higher heat input makes an increase of the brittle phases and leads to an obvious decrease of the bonding strength.

  10. Modeling Thermal Ignition of Energetic Materials

    National Research Council Canada - National Science Library

    Gerri, Norman J; Berning, Ellen

    2004-01-01

    This report documents an attempt to computationally simulate the mechanics and thermal regimes created when a threat perforates an armor envelope and comes in contact with stowed energetic material...

  11. Effect of load, area of contact, and contact stress on the wear mechanisms of a bonded solid lubricant film

    Science.gov (United States)

    Fusaro, R. L.

    1980-01-01

    A pin on disk type of friction and wear apparatus was used to study the effect of load, contact stress and rider area of contact on the friction and wear properties of polyimide bonded graphite fluoride films. Different rider area contacts were obtained by initially generating flats (with areas of 0.0035, 0.0071, 0.0145, and 0.0240 cm) on 0.476-cm radius hemispherically tipped riders. Different projected contact stresses were obtained by applying loads of 2.5- to 58.8-N to the flats. Two film wear mechanisms were observed. The first was found to be a linear function of contact stress and was independent of rider area of contact. The second was found to increase exponentially as the stress increased. The second also appeared to be a function of rider contact area. Wear equations for each mechanism were empirically derived from the experimental data. In general, friction coefficients increased with increasing rider contact area and with sliding duration. This was related to the build up of thick rider transfer films.

  12. Strength and Failure Mechanism of Composite-Steel Adhesive Bond Single Lap Joints

    Directory of Open Access Journals (Sweden)

    Kai Wei

    2018-01-01

    Full Text Available Carbon fiber-reinforced plastics- (CFRP- steel single lap joints with regard to tensile loading with two levels of adhesives and four levels of overlap lengths were experimentally analyzed and numerically simulated. Both joint strength and failure mechanism were found to be highly dependent on adhesive type and overlap length. Joints with 7779 structural adhesive were more ductile and produced about 2-3 kN higher failure load than MA830 structural adhesive. Failure load with the two adhesives increased about 147 N and 176 N, respectively, with increasing 1 mm of the overlap length. Cohesion failure was observed in both types of adhesive joints. As the overlap length increased, interface failure appeared solely on the edge of the overlap in 7779 adhesive joints. Finite element analysis (FEA results revealed that peel and shear stress distributions were nonuniform, which were less severe as overlap length increased. Severe stress concentration was observed on the overlap edge, and shear failure of the adhesive was the main reason for the adhesive failure.

  13. The influence of push-off timing in a robotic ankle-foot prosthesis on the energetics and mechanics of walking.

    Science.gov (United States)

    Malcolm, Philippe; Quesada, Roberto E; Caputo, Joshua M; Collins, Steven H

    2015-02-22

    Robotic ankle-foot prostheses that provide net positive push-off work can reduce the metabolic rate of walking for individuals with amputation, but benefits might be sensitive to push-off timing. Simple walking models suggest that preemptive push-off reduces center-of-mass work, possibly reducing metabolic rate. Studies with bilateral exoskeletons have found that push-off beginning before leading leg contact minimizes metabolic rate, but timing was not varied independently from push-off work, and the effects of push-off timing on biomechanics were not measured. Most lower-limb amputations are unilateral, which could also affect optimal timing. The goal of this study was to vary the timing of positive prosthesis push-off work in isolation and measure the effects on energetics, mechanics and muscle activity. We tested 10 able-bodied participants walking on a treadmill at 1.25 m · s(-1). Participants wore a tethered ankle-foot prosthesis emulator on one leg using a rigid boot adapter. We programmed the prosthesis to apply torque bursts that began between 46% and 56% of stride in different conditions. We iteratively adjusted torque magnitude to maintain constant net positive push-off work. When push-off began at or after leading leg contact, metabolic rate was about 10% lower than in a condition with Spring-like prosthesis behavior. When push-off began before leading leg contact, metabolic rate was not different from the Spring-like condition. Early push-off led to increased prosthesis-side vastus medialis and biceps femoris activity during push-off and increased variability in step length and prosthesis loading during push-off. Prosthesis push-off timing had no influence on intact-side leg center-of-mass collision work. Prosthesis push-off timing, isolated from push-off work, strongly affected metabolic rate, with optimal timing at or after intact-side heel contact. Increased thigh muscle activation and increased human variability appear to have caused the lack

  14. Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme

    Energy Technology Data Exchange (ETDEWEB)

    Kanematsu, Yusuke; Tachikawa, Masanori [Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan)

    2014-11-14

    Multicomponent quantum mechanical (MC-QM) calculation has been extended with ONIOM (our own N-layered integrated molecular orbital + molecular mechanics) scheme [ONIOM(MC-QM:MM)] to take account of both the nuclear quantum effect and the surrounding environment effect. The authors have demonstrated the first implementation and application of ONIOM(MC-QM:MM) method for the analysis of the geometry and the isotope shift in hydrogen-bonding center of photoactive yellow protein. ONIOM(MC-QM:MM) calculation for a model with deprotonated Arg52 reproduced the elongation of O–H bond of Glu46 observed by neutron diffraction crystallography. Among the unique isotope shifts in different conditions, the model with protonated Arg52 with solvent effect reasonably provided the best agreement with the corresponding experimental values from liquid NMR measurement. Our results implied the availability of ONIOM(MC-QM:MM) to distinguish the local environment around hydrogen bonds in a biomolecule.

  15. Bonding mechanism of a yttrium iron garnet film on Si without the use of an intermediate layer

    International Nuclear Information System (INIS)

    Pantzas, Konstantinos; Patriarche, Gilles; Talneau, Anne; Youssef, Jamal Ben

    2014-01-01

    Direct bonding of yttrium iron garnet (YIG) on silicon without the use of an intermediate bonding layer is demonstrated and characterized using scanning transmission electron microscopy and energy-dispersive x-ray spectroscopy. During the bonding experiment, the garnet is reduced in the presence of oxide-free silicon. As a result, a 5 nm thick SiO 2 /amorphous-YIG bilayer is formed and welds the garnet to silicon.

  16. Neutron diffraction of α, β and γ cyclodextrins: hydrogen bonding patterns

    International Nuclear Information System (INIS)

    Hingerty, B.E.; Klar, B.; Hardgrove, G.; Betzel, C.; Saenger, W.

    1983-01-01

    Cyclodextrins (CD's) are torus-shaped molecules composed of six (α), seven (β) or eight (γ) (1 → 4) linked glucoses. α-CD has been shown to have two different structures with well-defined hydrogen bonds, one tense and the other relaxed. An induced-fit-like mechanism for α-CD complex formation has been proposed. Circular hydrogen bond networks have also been found for α-CD due to the energetically favored cooperative effect. β-CD with a disordered water structure possesses an unusual flip-flop hydrogen bonding system of the type O-H H-O representing an equilibrium between two states; O-H O reversible H-O. γ-CD with a disordered water structure similar to β-CD also possesses the flip-flop hydrogen bond. This study demonstrates that hydrogen bonds are operative in disordered systems and display dynamics even in the solid state

  17. Effects of nano TiN addition on the microstructure and mechanical properties of TiC based steel bonded carbides

    Institute of Scientific and Technical Information of China (English)

    WANG Zhi'an; DAI Haiyang; ZOU Yu

    2008-01-01

    TiC based steel bonded carbides with the addition of nano TiN were prepared by vicuum sintering techniques.The microstructure was investigated using scanning electron microscopy(SEM)and transmission electron microscopy (TEM),and the mechanical properties,such as bending strength,impact toughness,hardness,and density,were measured.The results indicate that the grain size becomes small and there is uniformity in the steel bonded carbide with nano addition;several smaller carbide particles are also found to be inlaid in the rim of the larger carbide grains and prevent the coalescence of TiC grains.The smaller and larger carbide grains joint firmly,and then the reduction of the average size of the grains leads to the increase in the mechanical properties of the steel bonded carbides with nano addition.But the mechanical properties do not increase monotonously with an increase in nano addition.When the nano TiN addition accounts for 6-8 wt.% of the amount of steel bonded carbides.the mechanical properties reach the maximum values and then decrease with further increase in nano TiN addition.

  18. 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

  19. Neutron Crystallography, Molecular Dynamics, and Quantum Mechanics Studies of the Nature of Hydrogen Bonding in Cellulose I beta

    Science.gov (United States)

    In the crystal structure of cellulose Ibeta, disordered hydrogen (H) bonding can be represented by the average of two mutually exclusive H bonding schemes that have been designated A and B. An unanswered question is whether A and B interconvert dynamically, or whether they are static but present in ...

  20. Heliospheric Observations of Energetic Particles

    Science.gov (United States)

    Summerlin, Errol J.

    2011-01-01

    Heliospheric observations of energetic particles have shown that, on long time averages, a consistent v^-5 power-law index arises even in the absence of transient events. This implies an ubiquitous acceleration process present in the solar wind that is required to generate these power-law tails and maintain them against adiabatic losses and coulomb-collisions which will cool and thermalize the plasma respectively. Though the details of this acceleration process are being debated within the community, most agree that the energy required for these tails comes from fluctuations in the magnetic field which are damped as the energy is transferred to particles. Given this source for the tail, is it then reasonable to assume that the turbulent LISM should give rise to such a power-law tail as well? IBEX observations clearly show a power-law tail of index approximately -5 in energetic neutral atoms. The simplest explanation for the origins of these ENAs are that they are energetic ions which have charge-exchanged with a neutral atom. However, this would imply that energetic ions possess a v^-5 power-law distribution at keV energies at the source of these ENAs. If the source is presumed to be the LISM, it provides additional options for explaining the, so called, IBEX ribbon. This presentation will discuss some of these options as well as potential mechanisms for the generation of a power-law spectrum in the LISM.

  1. 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.

  2. 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

  3. Energetics of edge oxidization of graphene nanoribbons

    Science.gov (United States)

    Yasuma, Airi; Yamanaka, Ayaka; Okada, Susumu

    2018-06-01

    On the basis of the density functional theory, we studied the geometries and energetics of O atoms adsorbed on graphene edges for simulating the initial stage of the edge oxidization of graphene. Our calculations showed that oxygen atoms are preferentially adsorbed onto the graphene edges with the zigzag portion, resulting in a large adsorption energy of about 5 eV. On the other hand, the edges with armchair shape are rarely oxidized, or the oxidization causes substantial structural reconstructions, because of the stable covalent bond at the armchair edge with the triple bond nature. Furthermore, the energetics sensitively depends on the edge angles owing to the inhomogeneity of the charge density at the edge atomic sites.

  4. Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes

    KAUST Repository

    Li, Yang; Tu, Xingchen; Wang, Minglang; Wang, Hao; Sanvito, Stefano; Hou, Shimin

    2014-01-01

    © 2014 AIP Publishing LLC. The atomic structure and the electron transfer properties of hydrogen bonds formed between two carboxylated alkanethiol molecules connected to gold electrodes are investigated by employing the non-equilibrium Green's function formalism combined with density functional theory. Three types of molecular junctions are constructed, in which one carboxyl alkanethiol molecule contains two methylene, -CH2, groups and the other one is composed of one, two, or three -CH2 groups. Our calculations show that, similarly to the cases of isolated carboxylic acid dimers, in these molecular junctions the two carboxyl, -COOH, groups form two H-bonds resulting in a cyclic structure. When self-interaction corrections are explicitly considered, the calculated transmission coefficients of these three H-bonded molecular junctions at the Fermi level are in good agreement with the experimental values. The analysis of the projected density of states confirms that the covalent Au-S bonds localized at the molecule-electrode interfaces and the electronic coupling between -COOH and S dominate the low-bias junction conductance. Following the increase of the number of the -CH2 groups, the coupling between -COOH and S decreases deeply. As a result, the junction conductance decays rapidly as the length of the H-bonded molecules increases. These findings not only provide an explanation to the observed distance dependence of the electron transfer properties of H-bonds, but also help the design of molecular devices constructed through H-bonds.

  5. Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes

    KAUST Repository

    Li, Yang

    2014-11-07

    © 2014 AIP Publishing LLC. The atomic structure and the electron transfer properties of hydrogen bonds formed between two carboxylated alkanethiol molecules connected to gold electrodes are investigated by employing the non-equilibrium Green\\'s function formalism combined with density functional theory. Three types of molecular junctions are constructed, in which one carboxyl alkanethiol molecule contains two methylene, -CH2, groups and the other one is composed of one, two, or three -CH2 groups. Our calculations show that, similarly to the cases of isolated carboxylic acid dimers, in these molecular junctions the two carboxyl, -COOH, groups form two H-bonds resulting in a cyclic structure. When self-interaction corrections are explicitly considered, the calculated transmission coefficients of these three H-bonded molecular junctions at the Fermi level are in good agreement with the experimental values. The analysis of the projected density of states confirms that the covalent Au-S bonds localized at the molecule-electrode interfaces and the electronic coupling between -COOH and S dominate the low-bias junction conductance. Following the increase of the number of the -CH2 groups, the coupling between -COOH and S decreases deeply. As a result, the junction conductance decays rapidly as the length of the H-bonded molecules increases. These findings not only provide an explanation to the observed distance dependence of the electron transfer properties of H-bonds, but also help the design of molecular devices constructed through H-bonds.

  6. Comparative evaluation of different mechanical modifications of denture teeth on bond strength between high-impact acrylic resin and denture teeth: An in vitro study.

    Science.gov (United States)

    Phukela, Sumit Singh; Chintalapudi, Siddesh Kumar; Sachdeva, Harleen; Dhall, Rupinder Singh; Sharma, Neeraj; Prabhu, Allama

    2016-01-01

    Acrylic teeth separates from the denture base and remains a major worry in day-to-day routine dental procedure. The present study was conducted to comparatively evaluate different mechanical modifications of acrylic teeth on bond strength between Lucitone 199 heat cure resin and cross-linked teeth. The test specimens, central incisors (21) were demarcated into four groups. Group 1 was the control group, whereas Group 2, Group 3, and Group 4 were experimental groups modified with round groove, vertical groove, and T-shaped groove, respectively. The preparation of masterpiece was done by aligning the long axis of the central incisor teeth at 45° to the base of a wax block (8 mm × 10 mm × 30 mm), with ridge lap surface contacting the base. These test specimen (21) was prepared by Lucitone 199 heat cure resin. Evaluation of bond strength of all the specimens was done using universal tester (materials testing machine). Shapiro-Wilk Test, one-way analysis of variance (ANOVA), and Bonferroni test were done to do statistical investigation. Group 1 specimens prepared by Lucitone 199 heat cure resin showed the lowest bond strength and Group 4 specimens prepared with T-shaped groove packed with Lucitone 199 exhibited the highest bond strength. The bond strength between Lucitone 199 heat cure resin and cross-linked teeth was increased when mechanical modifications was done on denture teeth. The specimens prepared with T-shaped groove packed with Lucitone 199 heat cure resin showed the highest bond strength followed by Group 3, Group 2, and lastly Group 1 prepared by Lucitone 199 heat cure resin.

  7. Mechanisms of Bond Cleavage during Manganese Oxide and UV Degradation of Glyphosate: Results from Phosphate Oxygen Isotopes and Molecular Simulations.

    Science.gov (United States)

    Jaisi, Deb P; Li, Hui; Wallace, Adam F; Paudel, Prajwal; Sun, Mingjing; Balakrishna, Avula; Lerch, Robert N

    2016-11-16

    Degradation of glyphosate in the presence of manganese oxide and UV light was analyzed using phosphate oxygen isotope ratios and density function theory (DFT). The preference of C-P or C-N bond cleavage was found to vary with changing glyphosate/manganese oxide ratios, indicating the potential role of sorption-induced conformational changes on the composition of intermediate degradation products. Isotope data confirmed that one oxygen atom derived solely from water was incorporated into the released phosphate during glyphosate degradation, and this might suggest similar nucleophilic substitution at P centers and C-P bond cleavage both in manganese oxide- and UV light-mediated degradation. The DFT results reveal that the C-P bond could be cleaved by water, OH - or • OH, with the energy barrier opposing bond dissociation being lowest in the presence of the radical species, and that C-N bond cleavage is favored by the formation of both nitrogen- and carbon-centered radicals. Overall, these results highlight the factors controlling the dominance of C-P or C-N bond cleavage that determines the composition of intermediate/final products and ultimately the degradation pathway.

  8. Determination of wafer bonding mechanisms for plasma activated SiN films with x-ray reflectivity

    Energy Technology Data Exchange (ETDEWEB)

    Hayashi, S [Department of Materials Science and Engineering, University of California, Los Angeles, CA 90095 (United States); Sandhu, R [Department of Materials Science and Engineering, University of California, Los Angeles, CA 90095 (United States); Wojtowicz, M [Northrop Grumman Space Technology, Redondo Beach, CA 90278 (United States); Sun, Y [Department of Chemical Engineering, University of California, Los Angeles, CA 90095 (United States); Hicks, R [Department of Chemical Engineering, University of California, Los Angeles, CA 90095 (United States); Goorsky, M S [Department of Materials Science and Engineering, University of California, Los Angeles, CA 90095 (United States)

    2005-05-21

    Specular and diffuse x-ray reflectivity measurements were employed for wafer bonding studies of surface and interfacial reactions in {approx}800 A thick SiN films deposited on III-V substrates. CuK{sub {alpha}}{sub 1} radiation was employed for these measurements. The as-deposited films show very low surface roughness and uniform, high density SiN. Reflectivity measurements show that an oxygen plasma treatment converts the nitride surface to a somewhat porous SiO{sub x} layer (67 A thick, at 80% of SiO{sub 2} density), with confirmation of the oxide formation from x-ray photoelectron spectroscopy. Reactions at the bonded interface of two oxygen plasma treated SiN layers were examined using a bonded structure from which one of the III-V wafers is removed. Reflectivity measurements of bonded structures annealed at 150 deg. C and 300 deg. C show an increase in the SiO{sub x} layer density and thickness and even a density gradient across this interface. The increase in density is correlated with an increase in bond strength, where after the 300 deg. C anneal, a high interfacial bond strength, exceeding the bulk strength, was achieved.

  9. Structural, bonding, anisotropic mechanical and thermal properties of Al4SiC4 and Al4Si2C5 by first-principles investigations

    Directory of Open Access Journals (Sweden)

    Liang Sun

    2016-09-01

    Full Text Available The structural, bonding, electronic, mechanical and thermal properties of ternary aluminum silicon carbides Al4SiC4 and Al4Si2C5 are investigated by first-principles calculations combined with the Debye quasi-harmonic approximation. All the calculated mechanical constants like bulk, shear and Young's modulus are in good agreement with experimental values. Both compounds show distinct anisotropic elastic properties along different crystalline directions, and the intrinsic brittleness of both compounds is also confirmed. The elastic anisotropy of both aluminum silicon carbides originates from their bonding structures. The calculated band gap is obtained as 1.12 and 1.04 eV for Al4SiC4 and Al4Si2C5 respectively. From the total electron density distribution map, the obvious covalent bonds exist between Al and C atoms. A distinct electron density deficiency sits between AlC bond along c axis among Al4SiC4, which leads to its limited tensile strength. Meanwhile, the anisotropy of acoustic velocities for both compounds is also calculated and discussed.

  10. Hydrogen bonding-mediated dehydrogenation in the ammonia borane combined graphene oxide systems

    Science.gov (United States)

    Kuang, Anlong; Liu, Taijuan; Kuang, Minquan; Yang, Ruifeng; Huang, Rui; Wang, Guangzhao; Yuan, Hongkuan; Chen, Hong; Yang, Xiaolan

    2018-03-01

    The dehydrogenation of ammonia borane (AB) adsorbed on three different graphene oxide (GO) sheets is investigated within the ab initio density functional theory. The energy barriers to direct combination the hydrogens of hydroxyl groups and the hydridic hydrogens of AB to release H2 are relatively high, indicating that the process is energetically unfavorable. Our theoretical study demonstrates that the dehydrogenation mechanism of the AB-GO systems has undergone two critical steps, first, there is the formation of the hydrogen bond (O-H-O) between two hydroxyl groups, and then, the hydrogen bond further react with the hydridic hydrogens of AB to release H2 with low reaction barriers.

  11. Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability.

    Science.gov (United States)

    Sigala, Paul A; Ruben, Eliza A; Liu, Corey W; Piccoli, Paula M B; Hohenstein, Edward G; Martínez, Todd J; Schultz, Arthur J; Herschlag, Daniel

    2015-05-06

    Hydrogen bonds profoundly influence the architecture and activity of biological macromolecules. Deep appreciation of hydrogen bond contributions to biomolecular function thus requires a detailed understanding of hydrogen bond structure and energetics and the relationship between these properties. Hydrogen bond formation energies (ΔGf) are enormously more favorable in aprotic solvents than in water, and two classes of contributing factors have been proposed to explain this energetic difference, focusing respectively on the isolated and hydrogen-bonded species: (I) water stabilizes the dissociated donor and acceptor groups much better than aprotic solvents, thereby reducing the driving force for hydrogen bond formation; and (II) water lengthens hydrogen bonds compared to aprotic environments, thereby decreasing the potential energy within the hydrogen bond. Each model has been proposed to provide a dominant contribution to ΔGf, but incisive tests that distinguish the importance of these contributions are lacking. Here we directly test the structural basis of model II. Neutron crystallography, NMR spectroscopy, and quantum mechanical calculations demonstrate that O-H···O hydrogen bonds in crystals, chloroform, acetone, and water have nearly identical lengths and very similar potential energy surfaces despite ΔGf differences >8 kcal/mol across these solvents. These results rule out a substantial contribution from solvent-dependent differences in hydrogen bond structure and potential energy after association (model II) and thus support the conclusion that differences in hydrogen bond ΔGf are predominantly determined by solvent interactions with the dissociated groups (model I). These findings advance our understanding of universal hydrogen-bonding interactions and have important implications for biology and engineering.

  12. The energetic significance of cooking.

    Science.gov (United States)

    Carmody, Rachel N; Wrangham, Richard W

    2009-10-01

    While cooking has long been argued to improve the diet, the nature of the improvement has not been well defined. As a result, the evolutionary significance of cooking has variously been proposed as being substantial or relatively trivial. In this paper, we evaluate the hypothesis that an important and consistent effect of cooking food is a rise in its net energy value. The pathways by which cooking influences net energy value differ for starch, protein, and lipid, and we therefore consider plant and animal foods separately. Evidence of compromised physiological performance among individuals on raw diets supports the hypothesis that cooked diets tend to provide energy. Mechanisms contributing to energy being gained from cooking include increased digestibility of starch and protein, reduced costs of digestion for cooked versus raw meat, and reduced energetic costs of detoxification and defence against pathogens. If cooking consistently improves the energetic value of foods through such mechanisms, its evolutionary impact depends partly on the relative energetic benefits of non-thermal processing methods used prior to cooking. We suggest that if non-thermal processing methods such as pounding were used by Lower Palaeolithic Homo, they likely provided an important increase in energy gain over unprocessed raw diets. However, cooking has critical effects not easily achievable by non-thermal processing, including the relatively complete gelatinisation of starch, efficient denaturing of proteins, and killing of food borne pathogens. This means that however sophisticated the non-thermal processing methods were, cooking would have conferred incremental energetic benefits. While much remains to be discovered, we conclude that the adoption of cooking would have led to an important rise in energy availability. For this reason, we predict that cooking had substantial evolutionary significance.

  13. Energetic solar particles

    International Nuclear Information System (INIS)

    Biswas, M.

    1975-01-01

    In this review, some of the important aspects of energetic solar particles and their relation to solar physics are discussed. The major aspects of solar cosmic ray studies currently under investigation are identified and attention is focussed on the problems of the physical processes in the sun which may be responsible for these phenomena. The studies of the composition and energy spectra of solar cosmic ray nuclei are related to the basic problem of particle acceleration process in sun and to the composition of elements in solar atmosphere. The composition of higher energy (>20 MeV/amu) multiply charged nuclei of He, C, N, O, Ne, Mg, Si and Fe give information on the abundance of elements in the solar atmosphere. At lower energies (approximately 1-10 MeV/amu), the abundances of these elements show enhancements relative to solar abundances and these enhancements are believed to be due to particle acceleration mechanisms operative in the sun which are not fully understood at present. Studies of the relative abundances of H 2 , H 3 and He 3 isotopes and Li, Be, B nuclei in the solar cosmic rays can also be studied. The question of the relationship of the accelerated particles in the sun to the optical flare phenomena is discussed. Further studies of different aspects of these phenomena may give important clues to a wide ranging phenomena in the active sun. The observational methods employed for these studies are mentioned. (A.K.)

  14. Understanding the fast phase-change mechanism of tetrahedrally bonded Cu2GeTe3 : Comprehensive analyses of electronic structure and transport phenomena

    Science.gov (United States)

    Kobayashi, Keisuke; Skelton, Jonathan M.; Saito, Yuta; Shindo, Satoshi; Kobata, Masaaki; Fons, Paul; Kolobov, Alexander V.; Elliott, Stephen; Ando, Daisuke; Sutou, Yuji

    2018-05-01

    Cu2GeTe3 (CGT) phase-change material, a promising candidate for advanced fast nonvolatile random-access-memory devices, has a chalcopyritelike structure with s p3 bonding in the crystalline phase; thus, the phase-change (PC) mechanism is considered to be essentially different from that of the standard PC materials (e.g., Ge-Sb-Te) with threefold to sixfold p -like bonding. In order to reveal the PC mechanism of CGT, the electronic structure change due to PC has been investigated by laboratory hard x-ray photoelectron spectroscopy and combined first-principles density-functional theory molecular-dynamics simulations. The valence-band spectra, in both crystalline and amorphous phases, are well simulated by the calculations. An inherent tendency of Te 5 s lone-pair formation and an enhanced participation of Cu 3 d orbitals in the bonding are found to play dominant roles in the PC mechanism. The electrical conductivity of as-deposited films and its change during the PC process is investigated in connection with valence-band spectral changes near the Fermi level. The results are successfully analyzed, based on a model proposed by Davis and Mott for chalcogenide amorphous semiconductors. The results suggest that robustness of the defect-band states against thermal stress is a key to the practical application of this material for memory devices.

  15. Energetic certification in Europe

    International Nuclear Information System (INIS)

    1998-01-01

    At community level the problem of energy quality control in a building was introduced by EEC recommendation n. 93/76 in 1993. In this item are reported some notes on energetic certification in European countries [it

  16. Energetics Laboratory Facilities

    Data.gov (United States)

    Federal Laboratory Consortium — These energetic materials laboratories are equipped with explosion proof hoods with blow out walls for added safety, that are certified for safe handling of primary...

  17. Safer energetic materials by a nanotechnological approach

    Science.gov (United States)

    Siegert, Benny; Comet, Marc; Spitzer, Denis

    2011-09-01

    Energetic materials - explosives, thermites, populsive powders - are used in a variety of military and civilian applications. Their mechanical and electrostatic sensitivity is high in many cases, which can lead to accidents during handling and transport. These considerations limit the practical use of some energetic materials despite their good performance. For industrial applications, safety is one of the main criteria for selecting energetic materials. The sensitivity has been regarded as an intrinsic property of a substance for a long time. However, in recent years, several approaches to lower the sensitivity of a given substance, using nanotechnology and materials engineering, have been described. This feature article gives an overview over ways to prepare energetic (nano-)materials with a lower sensitivity.Energetic materials - explosives, thermites, populsive powders - are used in a variety of military and civilian applications. Their mechanical and electrostatic sensitivity is high in many cases, which can lead to accidents during handling and transport. These considerations limit the practical use of some energetic materials despite their good performance. For industrial applications, safety is one of the main criteria for selecting energetic materials. The sensitivity has been regarded as an intrinsic property of a substance for a long time. However, in recent years, several approaches to lower the sensitivity of a given substance, using nanotechnology and materials engineering, have been described. This feature article gives an overview over ways to prepare energetic (nano-)materials with a lower sensitivity. Electronic supplementary information (ESI) available: Experimental details for the preparation of the V2O5@CNF/Al nanothermite; X-ray diffractogram of the V2O5@CNF/Al combustion residue; installation instructions and source code for the nt-timeline program. See DOI: 10.1039/c1nr10292c

  18. Influence of ageing on glass and resin bonding of dental glass-ceramic veneer adhesion to zirconia: A fracture mechanics analysis and interpretation.

    Science.gov (United States)

    Swain, M V; Gee, C; Li, K C

    2018-04-26

    Adhesion plays a major role in the bonding of dental materials. In this study the adhesion of two glass-ceramic systems (IPS e.max and VITABLOCS) to a zirconia sintered substrate using a glass (for IPS e.max) and resin (VITABLOCS) before and after exposure to ageing for 14 days in distilled water at 37 °C are compared using two interfacial fracture mechanics tests, the 3 point bend Schwickerath (Kosyfaki and Swain, 2014; Schneider and Swain, 2015) and 4 point bend (Charalambides et al., 1989) approaches. Both tests result in stable crack extension from which the strain energy release rate (G, N/m or J/m 2 ) can be determined. In the case of the 3 PB test the Work of Fracture was also determined. In addition, the Schwickerath test enables determination of the critical stress for the onset of cracking to occur, which forms the basis of the ISO (ISO9693-2:2016) adhesion test for porcelain ceramic adhesion to zirconia. For the aged samples there was a significant reduction in the resin-bonded strengths (Schwickerath) and strain energy release rate (both 3 and 4 PB tests), which was not evident for the glass bonded specimens. Critical examination of the force-displacement curves showed that ageing of the resin resulted in a major change in the form of the curves, which may be interpreted in terms of a reduction in the critical stress to initiate cracking and also in the development of an R-curve. The extent of the reduction in strain energy release rate following ageing was greater for the Schwickerath test than the Charalambides test. The results are discussed in terms of; the basic mechanics of these two tests, the deterioration of the resin bonding following moisture exposure and the different dimensions of the specimens. These in-vitro results raise concerns regarding resin bonding to zirconia. The present study uses a novel approach to investigate the role of ageing or environmental degradation on the adhesive bonding of two dental ceramics to zirconia

  19. Are the hydrogen bonds of RNA (.U) stronger than those of DNA (A.T)? A quantum mechanics study

    Czech Academy of Sciences Publication Activity Database

    Pérez, A.; Šponer, Jiří; Jurečka, Petr; Hobza, Pavel; Luque, Javier F.; Orozco, Modesto

    2005-01-01

    Roč. 11, č. 17 (2005), s. 5062-5066 ISSN 0947-6539 R&D Projects: GA ČR(CZ) GA203/05/0009 Institutional research plan: CEZ:AV0Z50040507 Keywords : density functional calculations * DNA * hydrogen bonds Subject RIV: BO - Biophysics Impact factor: 4.907, year: 2005

  20. A solution-state NMR approach to elucidating pMDI-wood bonding mechanisms in loblolly pine

    Science.gov (United States)

    Daniel Joseph Yelle

    2009-01-01

    Solution-state NMR spectroscopy is a powerful tool for unambiguously determining the existence or absence of covalent chemical bonds between wood components and adhesives. Finely ground wood cell wall material dissolves in a solvent system containing DMSO-d6 and NMI-d6, keeping wood component polymers intact and in a near-...

  1. Mussel byssus-inspired engineering of synergistic nanointerfacial interactions as sacrificial bonds into carbon nanotube-reinforced soy protein/nanofibrillated cellulose nanocomposites: Versatile mechanical enhancement

    Science.gov (United States)

    Wang, Zhong; Zhao, Shujun; Kang, Haijiao; Zhang, Wei; Zhang, Shifeng; Li, Jianzhang

    2018-03-01

    Achieving flexible and stretchable biobased nanocomposites combining high strength and toughness is still a very challenging endeavor. Herein, we described a novel and versatile biomimetic design for tough and high-performance TEMPO-oxidized nanofibrillated cellulose (TONFC)/soy protein isolate (SPI) nanocomposites, which are triggered by catechol-mimetic carbon nanotubes (PCT) and iron ions (Fe(III)) to yield a strong yet sacrificial metal-ligand motifs into a chemically cross-linked architecture network. Taking advantage of self-polymerization of catechol-inspired natural tannic acid, PCT nanohybrid was prepared through adhering reactive poly-(tannic acid) (PTA) layer onto surfaces of carbon nanotubes via a simple dip-coating process. The high-functionality PCT induced the formation of the metal-ligand bonds through the ionic coordinates between the catechol groups in PCT and -COOH groups of TONFC skeleton with Fe(III) mediation that mimicked mussel byssus. Upon stretching, this tailored TONFC-Fe(III)-catechol coordination bonds served as sacrificial bonds that preferentially detach prior to the covalent network, which gave rise to efficient energy dissipation that the nanocomposites integrity was survived. As a result of these kind of synergistic interfacial interactions (sacrificial and covalent bonding), the optimal nanocomposite films processed high tensile strength (ca. 11.5 MPa), large elongation (ca. 79.3%), remarkable toughness (ca. 6.9 MJ m-3), and favorable water resistance as well as electrical conductivity. The proposed bioinspired strategy for designing plant protein-based materials enables control over their mechanical performance through the synergistic engineering of sacrificial bonds into the composite interface.

  2. Mechanisms and energetics of surface reactions at the copper-water interface. A critical literature review with implications for the debate on corrosion of copper in anoxic water

    Energy Technology Data Exchange (ETDEWEB)

    Johansson, Adam Johannes; Brinck, Tore [Applied Physical Chemistry, KTH Royal Inst. of Technology, Stockholm (Sweden)

    2012-06-15

    In order to make a critical analysis of the discussion of corrosion of copper in pure anoxic water it is necessary to understand the chemical reactivity at the copper-water interface. Even though the most fundamental issue, i.e. the nature and existence of a hypothetical product that is thermodynamically stable, is still under debate, it is clear that if anoxic corrosion really exists, it must be initiated through oxidative surface reactions at the copper-water interface. This report presents a survey of the peer reviewed literature on the reactivity of copper surfaces in water. Reactions discussed involve molecular adsorption of water, dissociation of the OH-bonds in adsorbed water molecules and hydroxyl groups, the disproportionation/synproportionation equilibrium between hydroxyl groups/hydroxide ions, water molecules and atomic oxygen, the surface diffusion of adsorbed species, and the formation of hydrogen gas (molecular hydrogen). Experimental, as well as theoretical (quantum chemical) studies are reviewed. It is concluded that a limited amount of hydrogen gas (H{sub 2}) should be formed as the result of dissociative water adsorption at certain copper surfaces. Quantitative estimates of the amounts of H2 that could form at the copper-water interface are made. Assuming that the water-cleavage/hydrogen-formation reaction proceeds on an ideal [110] or [100] surface until a hydroxyl monolayer (ML) is reached, the amount of H{sub 2} formed is {approx} 2.4 ng cm{sup -2} copper surface. Based on the literature cited, this is most likely possible, thermodynamically as well as kinetically. Although not proven, it is not unlikely that the reaction can proceed until an oxide ML is formed, which would give 4.8 ng cm{sup -2}. If the formation of an oxide ML is thermodynamically feasible the surface will probably react further, since Cu{sub 2}O(s) is known to activate and cleave the water molecule when it adsorbs at the Cu{sub 2}O(s) surface. Assuming the formation of a

  3. 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…

  4. Cluster pair correlation function of simple fluids: energetic connectivity criteria

    OpenAIRE

    Pugnaloni, Luis A.; Zarragoicoechea, Guillermo J.; Vericat, Fernando

    2006-01-01

    We consider the clustering of Lennard-Jones particles by using an energetic connectivity criterion proposed long ago by T.L. Hill [J. Chem. Phys. 32, 617 (1955)] for the bond between pairs of particles. The criterion establishes that two particles are bonded (directly connected) if their relative kinetic energy is less than minus their relative potential energy. Thus, in general, it depends on the direction as well as on the magnitude of the velocities and positions of the particles. An integ...

  5. Effects of post-weld heat treatment on microstructure and mechanical properties of TLP bonded Inconel718 superalloy

    International Nuclear Information System (INIS)

    Cao, J.; Wang, Y.F.; Song, X.G.; Li, C.; Feng, J.C.

    2014-01-01

    Transient liquid phase bonding of Inconel718 superalloy was carried out using a commercial Ni–Cr–Si–B amorphous interlayer. The interfacial microstructure of Inconel718 joints was analyzed by a scanning electron microscope and a transmission electron microscope. In particular, the effects of post-weld heat treatment on the interfacial microstructure and joining properties of Inconel718 joints were investigated in detail. The results showed that the precipitation of second phases in joints induced by post-weld heat treatment were beneficial to the improvement of joint properties. A tensile strength of 1130 MPa with an elongation percentage of 7% was achieved for a sample bonded at 1050 °C/60 min+1180 °C/60 min followed by the post-weld heat treatment

  6. On the Mechanism of the Copper-Mediated C-S Bond Formation in the Intramolecular Disproportionation of Imine Disulfides

    Czech Academy of Sciences Publication Activity Database

    Rokob, Tibor András; Rulíšek, Lubomír; Šrogl, Jiří; Révész, Agnes; Zins, Emilie-Laure; Schröder, Detlef

    2011-01-01

    Roč. 50, č. 20 (2011), s. 9968-9979 ISSN 0020-1669 R&D Projects: GA MŠk LC512 Grant - others:European Research Council(XE) AdG HORIZOMS Institutional research plan: CEZ:AV0Z40550506 Keywords : collision-induced dissociation * DFT calculations * C-S bond formation * Cu(I) catalysis * infrared multiphoton spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.601, year: 2011

  7. Microstructure and mechanical properties of diffusion bonded Al/Mg2Si metal matrix in situ composite

    International Nuclear Information System (INIS)

    Nami, H.; Halvaee, A.; Adgi, H.; Hadian, A.

    2010-01-01

    In this research, Al/Mg 2 Si composite produced by gravity casting, was joined by diffusion welding technique at 6 MPa pressure with various welding temperatures and durations. This metal matrix composite (MMC) containing 15% Mg 2 Si particles was produced by in situ technique. Specific diffusion bonding process was introduced as a low vacuum technique. Microstructure and shear strength of the joined areas were determined. Scanning electron microscopy examination was carried out on the welded interfaces and shear tests were conducted to the samples interface to find out the effect of welding temperatures and durations on the weldability. It was found that high welding temperatures resulted in increase of shear strength. However, increase in welding duration did not make any detectable changes. The bonded interface could be developed as a wavy state depending on the amount of parent material deformation that was associated with bonding temperature. Results indicated that MMC can be joined by diffusion welding technique successfully with satisfactory shear strength.

  8. The effect of bond characteristics between steel slag fine aggregate and cement paste on mechanical properties of concrete and mortar

    International Nuclear Information System (INIS)

    Yuji, W.

    1988-01-01

    The ordinary fine aggregate in concrete has been replaced by ground and sieved steel slag fine aggregate, treated and exposed to air for three months. Compared with concrete made from natural sand, properties such as compressive strength, flexural strength, elastic modules, permeability and abrasion resistance are considerably improved. The improvement increases with a decrease in w/c ratio, an increase in curing time and an increase in the replacement weight of sand. These results are due to the fact that the steel slag contains some active minerals such as C/sub 3/S, C/sub 2/S, C/sub 4/AF, etc., and shows favorable surface physical characteristics that improve the bond between steel slag particles and cement paste. The results of XRD, SEM and EPM microhardness showed that there are heavier concentration of ions, with finer crystals and a lower degree of CH orientation at the interfacial zone between steel slag particles and cement paste. The study also found small cementitious and fibrous C-S-H crystals growing from the fine aggregate, which are linked with hydrated products form cement paste making the bond and structural characteristic more favorable with cement. The steel slag fine aggregate is an active mineral similar to cement. The bond between the aggregate and cement paste is strengthened both physically and chemically

  9. Effects of void anisotropy on the ignition and growth rates of energetic materials

    Science.gov (United States)

    Rai, Nirmal Kumar; Sen, Oishik; Udaykumar, H. S.

    2017-06-01

    Initiation of heterogeneous energetic materials is thought to occur at hot spots; reaction fronts propagate from sites of such hot spots into the surrounding material resulting in complete consumption of the material. Heterogeneous materials, such as plastic bonded explosives (PBXs) and pressed materials contain numerous voids, defects and interfaces at which hot spots can occur. Amongst the various mechanisms of hot spot formation, void collapse is considered to be the predominant one in the high strain rate loading conditions. It is established in the past the shape of the voids has a significant effect on the initiation behavior of energetic materials. In particular, void aspect ratio and orientations play an important role in this regard. This work aims to quantify the effects of void aspect ratio and orientation on the ignition and growth rates of chemical reaction from the hot spot. A wide range of aspect ratio and orientations is considered to establish a correlation between the ignition and growth rates and the void morphology. The ignition and growth rates are obtained from high fidelity reactive meso-scale simulations. The energetic material considered in this work is HMX and Tarver McGuire HMX decomposition model is considered to capture the reaction mechanism of HMX. The meso-scale simulations are performed using a Cartesian grid based Eulerian solver SCIMITAR3D. The void morphology is shown to have a significant effect on the ignition and growth rates of HMX.

  10. Photoactive energetic materials

    Science.gov (United States)

    Chavez, David E.; Hanson, Susan Kloek; Scharff, Robert Jason; Veauthier, Jacqueline Marie; Myers, Thomas Winfield

    2018-02-27

    Energetic materials that are photoactive or believed to be photoactive may include a conventional explosive (e.g. PETN, nitroglycerine) derivatized with an energetic UV-absorbing and/or VIS-absorbing chromophore such as 1,2,4,5-tetrazine or 1,3,5-triazine. Absorption of laser light having a suitably chosen wavelength may result in photodissociation, decomposition, and explosive release of energy. These materials may be used as ligands to form complexes. Coordination compounds include such complexes with counterions. Some having the formula M(L).sub.n.sup.2+ were synthesized, wherein M is a transition metal and L is a ligand and n is 2 or 3. These may be photoactive upon exposure to a laser light beam having an appropriate wavelength of UV light, near-IR and/or visible light. Photoactive materials also include coordination compounds bearing non-energetic ligands; in this case, the counterion may be an oxidant such as perchlorate.

  11. Mechanism of Solder Joint Cracks in Anisotropic Conductive Films Bonding and Solutions: Delaying Hot-Bar Lift-Up Time and Adding Silica Fillers

    Directory of Open Access Journals (Sweden)

    Shuye Zhang

    2018-01-01

    Full Text Available Micron sizes solder metallurgical joints have been applied in a thin film application of anisotropic conductive film and benefited three general advantages, such as lower joint resistance, higher power handling capability, and reliability, when compared with pressure based contact of metal conductor balls. Recently, flex-on-board interconnection has become more and more popular for mobile electronic applications. However, crack formation of the solder joint crack was occurred at low temperature curable acrylic polymer resins after bonding processes. In this study, the mechanism of SnBi58 solder joint crack at low temperature curable acrylic adhesive was investigated. In addition, SnBi58 solder joint cracks can be significantly removed by increasing the storage modulus of adhesives instead of coefficient of thermal expansion. The first approach of reducing the amount of polymer rebound can be achieved by using an ultrasonic bonding method to maintain a bonding pressure on the SnBi58 solder joints cooling to room temperature. The second approach is to increase storage modulus of adhesives by adding silica filler into acrylic polymer resins to prevent the solder joint from cracking. Finally, excellent acrylic based SnBi58 solder joints reliability were obtained after 1000 cycles thermal cycling test.

  12. The Interfacial Microstructure and Mechanical Properties of Diffusion-Bonded Joints of 316L Stainless Steel and the 4J29 Kovar Alloy Using Nickel as an Interlayer

    Directory of Open Access Journals (Sweden)

    Tingfeng Song

    2016-11-01

    Full Text Available 316L stainless steel (Fe–18Cr–11Ni and a Kovar (Fe–29Ni–17Co or 4J29 alloy were diffusion-bonded via vacuum hot-pressing in a temperature range of 850–950 °C with an interval of 50 °C for 120 min and at 900 °C for 180 and 240 min, under a pressure of 34.66 MPa. Interfacial microstructures of diffusion-bonded joints were characterized by optical microscopy (OM, scanning electron microscopy (SEM, X-ray diffraction (XRD, and energy dispersive spectroscopy (EDS. The inter-diffusion of the elements across the diffusion interface was revealed via electron probe microanalysis (EPMA. The mechanical properties of the joints were investigated via micro Vickers hardness and tensile strength. The results show that an Ni interlayer can serve as an effective diffusion barrier for the bonding of 316L stainless steel and the 4J29 Kovar alloy. The composition of the joints was 316L/Ni s.s (Fe–Cr–Ni/remnant Ni/Ni s.s (Fe–Co–Ni/4J29. The highest tensile strength of 504.91 MPa with an elongation of 38.75% was obtained at 900 °C for 240 min. After the width of nickel solid solution (Fe–Co–Ni sufficiently increased, failure located at the 4J29 side and the fracture surface indicated a ductile nature.

  13. Microstructure Evolution and Mechanical Properties of Al-TiB2/TiC In Situ Aluminum-Based Composites during Accumulative Roll Bonding (ARB Process

    Directory of Open Access Journals (Sweden)

    Jinfeng Nie

    2017-01-01

    Full Text Available In this study, a kind of Al-TiB2/TiC in situ composite was successfully prepared using the melt reaction method and the accumulative roll-bonding (ARB technique. The microstructure evolution of the composites with different deformation treatments was characterized using field emission scanning electron microscopy (FESEM and a transmission electron microscope (TEM. The mechanical properties of the Al-TiB2/TiC in situ composite were also studied with tensile and microhardness tests. It was found that the distribution of reinforcement particles becomes more homogenous with an increasing ARB cycle. Meanwhile, the mechanical properties showed great improvement during the ARB process. The ultimate tensile strength (UTS and microhardness of the composites were increased to 173.1 MPa and 63.3 Hv after two ARB cycles, respectively. Furthermore, the strengthening mechanism of the composite was analyzed based on its fracture morphologies.

  14. Interfacial microstructure and mechanical properties of diffusion-bonded titanium-stainless steel joints using a nickel interlayer

    International Nuclear Information System (INIS)

    Kundu, S.; Chatterjee, S.

    2006-01-01

    Diffusion bonding was carried out between commercially pure titanium and 304 stainless steel using nickel interlayer in the temperature range of 800-950 deg. C for 3.6 ks under 3 MPa load in vacuum. The transition joints thus formed were characterized in optical and scanning electron microscopes. TiNi 3 , TiNi and Ti 2 Ni are formed at the nickel-titanium (Ni-Ti) interface; whereas, stainless steel-nickel (SS-Ni) interface is free from intermetallic compounds up to 900 deg. C processing temperatures. At 950 deg. C, Ni-Ti interface exhibits the presence of β-Ti discrete islands in the matrix of Ti 2 Ni and the phase mixture of λ + χ + α-Fe, λ + α-Fe, λ + FeTi + β-Ti and FeTi + β-Ti occurs at the stainless steel-nickel interface. Nickel is able to inhibit the diffusion of Ti to stainless steel side up to 900 deg. C temperature; however, becomes unable to restrict the migration of Ti to stainless steel at 950 deg. C. Bond strength was also evaluated and maximum tensile strength of ∼302 MPa and shear strength of ∼219 MPa were obtained for the diffusion couple processed at 900 deg. C temperature due to better contact of the mating surfaces and failure takes place at the Ni-Ti interface. At higher joining temperature, the formation of Fe-Ti bases intermetallics reduces the bond strength and failure occurs at the SS-Ni interface

  15. Modeling of fracture and durability of paste-bonded composite joints subjected to hygro-thermal-mechanical loading

    Science.gov (United States)

    Harris, David Lee

    The objective of the research is to characterize the behavior of composite/composite joints with paste adhesive using both experimental testing and analytical modeling. In comparison with the conventional tape adhesive, joining composites using paste adhesive provides several advantages. The carbon fiber laminate material systems employed in this study included IM7 carbon fibers and 977-3 epoxy matrix assembled in prepreg tape, and AS4 carbon fibers and 977-3 epoxy matrix as a five-harness satin weave. The adhesive employed was EA 9394 epoxy. All laminates and test specimens were fabricated and inspected by Boeing using their standard propriety procedures. Three types of test specimens were used in the program. They were bonded double-lap shear (DLS), bonded double cantilever beam (DCB) and bonded interlaminar tension (ILT) specimens. A group of specimens were conditioned at elevated temperature and humidity in an environmental chamber at Boeing's facility and their moisture absorption recorded with time. Specimens were tested at room temperature dry and elevated temperatures. DCB and DLS specimens were tested in fatigue as well as static conditions. Two-dimensional finite element models of the three configurations were developed for determining stresses and strains using the ABAQUS finite element package code. Due to symmetry, only the one-half of the specimen needed to be considered thus reducing computational time. The effect of the test fixture is not taken into account instead equivalent distributed stresses are applied directly on the composite laminates. For each of the specimen, the distribution of Mises stress and the first strain invariant J1 are obtained to identify potential failure locations within a specimen.

  16. Amino-Functionalized Multiwalled Carbon Nanotubes Lead to Successful Ring-Opening Polymerization of Poly(ε-caprolactone): Enhanced Interfacial Bonding and Optimized Mechanical Properties.

    Science.gov (United States)

    Roumeli, Eleftheria; Papageorgiou, Dimitrios G; Tsanaktsis, Vasilios; Terzopoulou, Zoe; Chrissafis, Konstantinos; Avgeropoulos, Apostolos; Bikiaris, Dimitrios N

    2015-06-03

    In this work, the synthesis, structural characteristics, interfacial bonding, and mechanical properties of poly(ε-caprolactone) (PCL) nanocomposites with small amounts (0.5, 1.0, and 2.5 wt %) of amino-functionalized multiwalled carbon nanotubes (f-MWCNTs) prepared by ring-opening polymerization (ROP) are reported. This method allows the creation of a covalent-bonding zone on the surface of nanotubes, which leads to efficient debundling and therefore satisfactory dispersion and effective load transfer in the nanocomposites. The high covalent grafting extent combined with the higher crystallinity provide the basis for a significant enhancement of the mechanical properties, which was detected in the composites with up to 1 wt % f-MWCNTs. Increasing filler concentration encourages intrinsic aggregation forces, which allow only minor grafting efficiency and poorer dispersion and hence inferior mechanical performance. f-MWCNTs also cause a significant improvement on the polymerization reaction of PCL. Indeed, the in situ polymerization kinetics studies reveal a significant decrease in the reaction temperature, by a factor of 30-40 °C, combined with accelerated the reaction kinetics during initiation and propagation and a drastically reduced effective activation energy.

  17. Microstructure and mechanical properties of weld-bonded and resistance spot welded magnesium-to-steel dissimilar joints

    International Nuclear Information System (INIS)

    Xu, W.; Chen, D.L.; Liu, L.; Mori, H.; Zhou, Y.

    2012-01-01

    Highlights: ► Adhesive reduces shrinkage porosity and stress concentration around the weld nugget. ► Adhesive promotes the formation of intermetallic compounds during weld bonding. ► In Mg/steel joints fusion zone appears only at the Mg side with dendritic structures. ► Weld-bonded Mg/steel joints are considerably stronger than RSW Mg/steel joints. ► Fatigue strength is three-fold higher for weld-bonded joints than for RSW joints. - Abstract: The aim of this study was to evaluate microstructures, tensile and fatigue properties of weld-bonded (WB) magnesium-to-magnesium (Mg/Mg) similar joints and magnesium-to-steel (Mg/steel) dissimilar joints, in comparison with resistance spot welded (RSW) Mg/steel dissimilar joints. In the WB Mg/Mg joints, equiaxed dendritic and divorced eutectic structures formed in the fusion zone (FZ). In the dissimilar joints of RSW and WB Mg/steel, FZ appeared only at Mg side with equiaxed and columnar dendrites. At steel side no microstructure changed in the WB Mg/steel joints, while the microstructure in the RSW Mg/steel joints consisted of lath martensite, bainite, pearlite and retained austenite leading to an increased microhardness. The relatively low cooling rate suppressed the formation of shrinkage porosity but promoted the formation of MgZn 2 and Mg 7 Zn 3 in the WB Mg/steel joints. The added adhesive layer diminished stress concentration around the weld nugget. Both WB Mg/Mg and Mg/steel joints were significantly stronger than RSW Mg/steel joints in terms of the maximum tensile shear load and energy absorption, which also increased with increasing strain rate. Fatigue strength was three-fold higher for WB Mg/Mg and Mg/steel joints than for RSW Mg/steel joints. Fatigue failure in the RSW Mg/steel joints occurred from the heat-affected zone near the notch root at lower load levels, and in the mode of interfacial fracture at higher load levels, while it occurred in the Mg base metal at a maximum cyclic load up to ∼10 kN in

  18. Role of bonding mechanisms during transfer hydrogenation reaction on heterogeneous catalysts of platinum nanoparticles supported on zinc oxide nanorods

    Science.gov (United States)

    Al-Alawi, Reem A.; Laxman, Karthik; Dastgir, Sarim; Dutta, Joydeep

    2016-07-01

    For supported heterogeneous catalysis, the interface between a metal nanoparticle and the support plays an important role. In this work the dependency of the catalytic efficiency on the bonding chemistry of platinum nanoparticles supported on zinc oxide (ZnO) nanorods is studied. Platinum nanoparticles were deposited on ZnO nanorods (ZnO NR) using thermal and photochemical processes and the effects on the size, distribution, density and chemical state of the metal nanoparticles upon the catalytic activities are presented. The obtained results indicate that the bonding at Pt-ZnO interface depends on the deposition scheme which can be utilized to modulate the surface chemistry and thus the activity of the supported catalysts. Additionally, uniform distribution of metal on the catalyst support was observed to be more important than the loading density. It is also found that oxidized platinum Pt(IV) (platinum hydroxide) provided a more suitable surface for enhancing the transfer hydrogenation reaction of cyclohexanone with isopropanol compared to zero valent platinum. Photochemically synthesized ZnO supported nanocatalysts were efficient and potentially viable for upscaling to industrial applications.

  19. Forecast of nuclear energetics

    Energy Technology Data Exchange (ETDEWEB)

    Sikora, W

    1976-01-01

    The forecast concerning the development of nuclear energetics is presented. Some information on economics of nuclear power plants is given. The nuclear fuel reserves are estimated on the background of power resources of the world. The safety and environment protection problems are mentioned.

  20. Reactions of N+ ions with ethylene: a theoretical study on the addition mechanism into the olefin double bond

    International Nuclear Information System (INIS)

    Di Stefano, Marco; Rosi, Marzio; Sgamellotti, Antonio

    2004-01-01

    The potential energy surface of the reaction between ethylene molecules and N + ions is investigated by using the DFT hybrid functional B3LYP with the 6-31G* basis set. The addition channel leading to the intermediate C 2 NH 4 + is considered. We study eighteen structures of the triplet C 2 NH 4 + cations and the transition states for their isomerizations. Then, we consider the release of a H atom to form the doublet C 2 NH 3 + cations. To obtain more accurate values of reaction energetics and barrier heights, coupled cluster CCSD(T) calculations with the 6-311G** basis set are performed on the B3LYP/6-31G* optimized geometries. The addition of N + into C 2 H 4 is computed as a barrierless process leading to the triplet 1-aziridynil cation which, by ring opening, can easily evolve into the 2-azaallyl isomer. This species can then release a hydrogen atom to form the 2-azaallene cation, process that is computed to be the most likely channel

  1. Quantum mechanical study on hydrogen bonds between 3-aminophenol and CH{sub x}Cl{sub 4-}x (x=1, 2, 3): Effect of the number of halogen atoms

    Energy Technology Data Exchange (ETDEWEB)

    Lee, So Young; Kang, Hyuk [Dept. of Chemistry, Ajou University, Suwon (Korea, Republic of)

    2015-03-15

    Hydrogen bonds between 3-aminophenol and three chlorine-substituted methanes (CHCl{sub 3}, CH{sub 2}Cl{sub 2}, and CH{sub 3}Cl) were quantum mechanically studied at MP2/aug-cc-pVDZ level. Several low-energy structures with a hydrogen bond were identified for all chlorinated methanes, and the properties of their C[BOND]H stretching vibrations were investigated. When it is hydrogen-bonded to 3-aminophenol (3AP), the C[BOND]H stretching frequency of CHCl{sub 3} is blue-shifted by 18–54 cm−1, and its IR absorption intensity is 48–74 times increased, depending on the isomer. The symmetric and antisymmetric C[BOND]H stretches of CH{sub 2}Cl{sub 2} and CH{sub 3}Cl are shifted in either direction by a few cm−1 upon hydrogen-bonding to 3AP, and their IR intensity was increased by a few times. It is concluded that all chlorinated methanes can make a π-hydrogen bond to 3AP but only CHCl{sub 3}, the one with the most chlorine atoms, makes a blue-shifting hydrogen bond, or an “antihydrogen bond”.

  2. 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.

  3. Thermal effects on the mechanical properties of SiC fibre reinforced reaction-bonded silicon nitride matrix composites

    Science.gov (United States)

    Bhatt, R. T.; Phillips, R. E.

    1990-01-01

    The elevated temperature four-point flexural strength and the room temperature tensile and flexural strength properties after thermal shock were measured for ceramic composites consisting of 30 vol pct uniaxially aligned 142 micron diameter SiC fibers in a reaction bonded Si3N4 matrix. The elevated temperature strengths were measured after 15 min of exposure in air at temperatures to 1400 C. Thermal shock treatment was accomplished by heating the composite in air for 15 min at temperatures to 1200 C and then quenching in water at 25 C. The results indicate no significant loss in strength properties either at temperature or after thermal shock when compared with the strength data for composites in the as-fabricated condition.

  4. 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

  5. Physics of energetic ions

    International Nuclear Information System (INIS)

    1999-01-01

    Physics knowledge (theory and experiment) in energetic particles relevant to design of a reactor scale tokamak is reviewed, and projections for ITER are provided in this Chapter of the ITER Physics Basis. The review includes single particle effects such as classical alpha particle heating and toroidal field ripple loss, as well as collective instabilities that might be generated in ITER plasmas by energetic alpha particles. The overall conclusion is that fusion alpha particles are expected to provide an efficient plasma heating for ignition and sustained burn in the next step device. The major concern is localized heat loads on the plasma facing components produced by alpha particle loss, which might affect their lifetime in a tokamak reactor. (author)

  6. Palladium-catalyzed meta-selective C-H bond activation with a nitrile-containing template: computational study on mechanism and origins of selectivity.

    Science.gov (United States)

    Yang, Yun-Fang; Cheng, Gui-Juan; Liu, Peng; Leow, Dasheng; Sun, Tian-Yu; Chen, Ping; Zhang, Xinhao; Yu, Jin-Quan; Wu, Yun-Dong; Houk, K N

    2014-01-08

    Density functional theory investigations have elucidated the mechanism and origins of meta-regioselectivity of Pd(II)-catalyzed C-H olefinations of toluene derivatives that employ a nitrile-containing template. The reaction proceeds through four major steps: C-H activation, alkene insertion, β-hydride elimination, and reductive elimination. The C-H activation step, which proceeds via a concerted metalation-deprotonation (CMD) pathway, is found to be the rate- and regioselectivity-determining step. For the crucial C-H activation, four possible active catalytic species-monomeric Pd(OAc)2, dimeric Pd2(OAc)4, heterodimeric PdAg(OAc)3, and trimeric Pd3(OAc)6-have been investigated. The computations indicated that the C-H activation with the nitrile-containing template occurs via a Pd-Ag heterodimeric transition state. The nitrile directing group coordinates with Ag while the Pd is placed adjacent to the meta-C-H bond in the transition state, leading to the observed high meta-selectivity. The Pd2(OAc)4 dimeric mechanism also leads to the meta-C-H activation product but with higher activation energies than the Pd-Ag heterodimeric mechanism. The Pd monomeric and trimeric mechanisms require much higher activation free energies and are predicted to give ortho products. Structural and distortion energy analysis of the transition states revealed significant effects of distortions of the template on mechanism and regioselectivity, which provided hints for further developments of new templates.

  7. Carbon nanostructure formation driven by energetic particles

    International Nuclear Information System (INIS)

    Zhu Zhiyuan; Gong Jinlong; Zhu Dezhang

    2006-01-01

    Carbon nanostructures, especially carbon nanotubes (CNTs), have been envisaged to be the building blocks of a variety of nanoscale devices and materials. The inherent nanometer-size and ability of being either metallic or semiconductive of CNTs lead to their application in nanoelectronics. Excellent mechanical characteristics of CNTs suggest their use as structural reinforcements. However, to fully exploit the potential applications, effective means of tailoring CNT properties must be developed. Irradiation of materials with energetic particles beams (ions and electrons) is a standard and important tool for modifying material properties. Irradiation makes it possible to dope the samples, to create local amorphous region or vice versa, recrystallize the lattice and even drive a phase transition. In this paper, we report our results of (1) phase transfromation from carbon nanotubes to nanocrystalline diamond driven by hydrogen plasma, (2) onion-like nanostructure from carbon nanotubes driven by ion beams of several tens keV, and (3) amorphous carbon nanowire network formation by ion beam irradiation. Structural phase transformation from multiwalled carbon nanotubes to nanocrystalline diamond by hydrogen plasma post-treatment was carried out. Ultrahigh equivalent diamond nucleation density of more than 1011 nuclei/cm 2 was obtained. The diamond formation and growth mechanisms were proposed to be the consequence of the formation of sp3 bonded amorphous carbon clusters. The hydrogen chemisorption on curved graphite network and the energy deposited on CNTs by continuous impingement of activated molecular or atomic hydrogen are responsible for the formation of amorphous carbon matrix. Diamond nucleates and grows in the way similar to that of diamond chemical vapor deposition processes on amorphous carbon films. Furthermore, single crystalline diamond nanorods of 4-8 nm in diameter and up to 200 nm in length have been successfully synthesized by hydrogen plasma post

  8. Physicochemical characterisation and investigation of the bonding mechanisms of API-titanate nanotube composites as new drug carrier systems.

    Science.gov (United States)

    Sipos, Barbara; Pintye-Hódi, Klára; Kónya, Zoltán; Kelemen, András; Regdon, Géza; Sovány, Tamás

    2017-02-25

    Titanate nanotube (TNT) has recently been explored as a new carrier material for active pharmaceutical ingredients (API). The aim of the present work was to reveal the physicochemical properties of API-TNT composites, focusing on the interactions between the TNTs and the incorporated APIs. Drugs belonging to different Biopharmaceutical Classification System (BCS) classes were loaded into TNTs: diltiazem hydrochloride (BCS I.), diclofenac sodium (BCS II.), atenolol (BCS III.) and hydrochlorothiazide (BCS IV.). Experimental results demonstrated that it is feasible for spiral cross-sectioned titanate nanotubes to carry drugs and maintain their bioactivity. The structural properties of the composites were characterized by a range of analytical techniques, including FT-IR, DSC, TG-MS, etc. The interactions between APIs and TNTs were identified as electrostatic attractions, mainly dominated by hydrogen bonds. Based on the results, it can be stated that the strength of the association depends on the hydrogen donor strength of the API. The drug release of incorporated APIs was evaluated from compressed tablets and compared to that of pure APIs. Differences noticed in the dissolution profiles due to incorporation showed a correlation with the strength of interactions between the APIs and the TNTs observed in the above analytical studies. Copyright © 2016 Elsevier B.V. All rights reserved.

  9. (Spectro) Electrochemical investigation of reduction mechanism of a new energetic molecule 2,2-dinitroethene-1,1-diamine (FOX-7) in aprotic solvents

    Czech Academy of Sciences Publication Activity Database

    Šimková, Ludmila; Dmitrieva, E.; Klíma, Jiří; Dunsch, L.; Ludvík, Jiří

    2015-01-01

    Roč. 19, č. 1 (2015), s. 103-112 ISSN 1432-8488 R&D Projects: GA ČR GA13-21704S Institutional support: RVO:61388955 Keywords : FOX -7 * electrochemical reduction * Autoprotonation mechanism Subject RIV: CG - Electrochemistry Impact factor: 2.327, year: 2015

  10. Influence of thermo-mechanical cycling on porcelain bonding to cobalt-chromium and titanium dental alloys fabricated by casting, milling, and selective laser melting.

    Science.gov (United States)

    Antanasova, Maja; Kocjan, Andraž; Kovač, Janez; Žužek, Borut; Jevnikar, Peter

    2018-04-01

    The aim has been to determine the effect of thermo-mechanical cycling on shear-bond-strength (SBS) of dental porcelain to Co-Cr and Ti-based alloys fabricated by casting, computer-numerical-controlled milling, and selective-laser-melting (SLM). Seven groups (n=22/group) of metal cylinders were fabricated by casting (Co-Cr and commercially pure-cpTi), milling (Co-Cr, cpTi, Ti-6Al-4V) or by SLM (Co-Cr and Ti-6Al-4V) and abraded with airborne-particles. The average surface roughness (R a ) was determined for each group. Dental porcelain was applied and each metal-ceramic combination was divided into two subgroups - stored in deionized water (24-h, 37°C), or subjected to both thermal (6000-cycles, between 5 and 60°C) and mechanical cycling (10 5 -cycles, 60N-load). SBS test-values and failure modes were recorded. Metal-ceramic interfaces were analyzed with a focused-ion-beam/scanning-electron-microscope (FIB/SEM) and energy-dispersive-spectroscopy (EDS). The elastic properties of the respective metal and ceramic materials were evaluated by instrumented-indentation-testing. The oxide thickness on intact Ti-based substrates was measured with Auger-electron-spectroscopy (AES). Data were analyzed using ANOVA, Tukey's HSD and t-tests (α=0.05). The SBS-means differed according to the metal-ceramic combination (p<0.0005) and to the fatigue conditions (p<0.0005). The failure modes and interface analyses suggest better porcelain adherence to Co-Cr than to Ti-based alloys. Values of R a were dependent on the metal substrate (p<0.0005). Ti-based substrates were not covered with thick oxide layers following digital fabrication. Ti-based alloys are more susceptible than Co-Cr to reduction of porcelain bond strength following thermo-mechanical cycling. The porcelain bond strength to Ti-based alloys is affected by the applied metal processing technology. Copyright © 2017 Japan Prosthodontic Society. Published by Elsevier Ltd. All rights reserved.

  11. Hydrogen Bonding to Alkanes: Computational Evidence

    DEFF Research Database (Denmark)

    Hammerum, Steen; Olesen, Solveig Gaarn

    2009-01-01

    The structural, vibrational, and energetic properties of adducts of alkanes and strong cationic proton donors were studied with composite ab initio calculations. Hydrogen bonding in [D-H+ H-alkyl] adducts contributes to a significant degree to the interactions between the two components, which is...

  12. 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.

  13. 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.

  14. Facile Synthesis of Polyaniline Nanotubes Using Self-Assembly Method Based on the Hydrogen Bonding: Mechanism and Application in Gas Sensing

    Directory of Open Access Journals (Sweden)

    Changqing Yin

    2017-10-01

    Full Text Available Based on hydrogen bonding, the highly uniform polyaniline (PANI nanotubes were synthesized by self-assembly method using citric acid (CA as the dopant and the structure-directing agent by optimizing the molar ratio of CA to aniline monomer (Ani. Synthesis conditions like reaction temperature and mechanical stirring were considered to explore the effects of hydrogen bonding on the morphologies. The effects of CA on the final morphology of the products were also investigated. The as-synthesized CA doped polyaniline (PANI nanomaterials were further deposited on the plate electrodes for the test of gas sensing performance to ammonia (NH3. The sensitivity to various concentrations of NH3, the repeatability, and the stability of the sensors were also tested and analyzed. As a result, it was found that the PANI nanomaterial synthesized at the CA/Ani molar ratio of 0.5 has highly uniform tubular morphology and shows the best sensing performance to NH3. It makes the PANI nanotubes a promising material for high performance gas sensing to NH3.

  15. TLP bonding of dissimilar FSX-414/IN-738 system with MBF-80 interlayer: The effect of homogenizing treatment on microstructure and mechanical properties

    International Nuclear Information System (INIS)

    Abbasi-Khazaei, Bijan; Jahanbakhsh, Abbas; Bakhtiari, Reza

    2016-01-01

    In the present work, the effect of homogenizing time and temperature on the mechanical properties and microstructural evaluation of dissimilar IN-738/MBF-80/FSX-414 TLP joints was studied. The joints were made at the optimum bonding temperature of 1150 °C and homogenized at 1175, 1200 and 1225 °C for 1–6 h. Light and electron microscopes were used to investigate the microstructure. To study the hardness and alloying elements concentration profiles across the joints, the microhardness test and Wave length-Dispersive x-ray Spectroscopy (WDS) analysis were used, respectively. x-Ray Diffraction was used for identification of the phases. Shear tests were performed to measure shear strength of the joints. The results showed that, after homogenizing treatment at 1200 °C for 3 h, undesirable phases in the joint region were eliminated markedly while these phases were stable after 1 h homogenizing at the same temperature. Recrystalization at the joint region close to the FSX-414 base metal was seen at this temperature. At the same region, homogenizing treatment at 1225 °C led to intercellular carbide dissolving and recrystallization. At this temperature, grain boundaries liquation and precipitation coarsening occurred. The results of shear tests showed that, the shear strength of the joints was enhanced by about twice after homogenizing at 1200 °C in respect to the as-bonded samples. - Highlights: • Homogenizing temperature of 1175 °C was not sufficient to remove undesirable phases such as carbides and borides in DAZ of FSX-414 half. • Undesirable phases at the joints were eliminated markedly after homogenizing at 1200 °C for 3 h. • Carbide dissolving, recrystallization, partially melting and precipitation coarsening occurred in the base metal and at the joints during homogenizing at 1225 °C. • Chromium and cobalt borides of Cr_2B, CoB and Co_4B were formed in the bonding surface of the FSX-414 half during homogenizing at 1225 °C. • Maximum shear

  16. Friction Stir Welding of Al-B4C Composite Fabricated by Accumulative Roll Bonding: Evaluation of Microstructure and Mechanical Behavior

    Science.gov (United States)

    Moradi Faradonbeh, Alireza; Shamanian, Morteza; Edris, Hossein; Paidar, Moslem; Bozkurt, Yahya

    2018-02-01

    In this investigation, friction stir welding (FSW) of Al-B4C composite fabricated by 10 cycles accumulative roll bonding was conducted. In order to investigate the influences of pin geometry on microstructure and mechanical properties, four different pin geometries (cylindrical, square, triangular and hexagonal) were selected. It was found that FSW parameters had a major effect on the fragmentation and distribution of reinforcement particles in stir zone. When the tool travel speed was increased, the distribution of B4C particles was become gradually uniform in the aluminum matrix. The effect of tool rotational speed on the peak temperature was determined to be greater than the tool travel speed. The attained data of tensile properties and microhardness tests showed that the tool travel speed had bilateral effect on the tensile strength. The maximum tensile joint efficiency was obtained as 238% for FSWed of Al-2%B4C composite to annealed base Al sheet.

  17. Quantum Mechanical Scoring: Structural and Energetic Insights into Cyclin-Dependent Kinase 2 Inhibition by Pyrazolo[1,5-a]pyrimidines

    Czech Academy of Sciences Publication Activity Database

    Brahmkshatriya, Pathik; Dobeš, P.; Fanfrlík, Jindřich; Řezáč, Jan; Paruch, K.; Bronowska, A.; Lepšík, Martin; Hobza, Pavel

    2013-01-01

    Roč. 9, č. 1 (2013), s. 118-129 ISSN 1573-4099 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058 Institutional support: RVO:61388963 Keywords : binding affinity * cyclin-dependent kinase 2 * QM/SQM/MM * PM6 * pyrazolo[1,5-a]pyrimidine * semiempirical quantum mechanics * scoring function Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.942, year: 2013

  18. Physico-mechanical comparison of urea formaldehyde bonded particle board manufactured from jute sticks and wood of Trewia nudiflora

    Directory of Open Access Journals (Sweden)

    Abu Saleh Md. Golam Kibria

    2012-12-01

    Full Text Available This study is to know the physical and mechanical properties of particle board made up of jute sticks (jutex board and wood chips (woodex board of Trewia nudiflora. Two leading particle board manufacturing industries of Bangladesh were selected first which have the same manufacturing process and adhesive composition. Boards of available thicknesses were collected randomly. From each thickness category, three replications were taken. The parameters were studied as adhesive composition,mass of a board, density, bending strength, modulus of elasticity,surface soundness, tensile strength, screw withdrawal, pressure and pressing time. Urea formaldehyde resin is used to manufacture both types of particle board. For achieving the greater efficiency of boards, some chemical compounds were mixed with the resin. Due to the change in thicknesses, boards were not always different in terms of the physical and mechanical properties. Moreover, except the modulus of elasticity (MOE, woodex boards were superior to the properties of jutex boards. 

  19. α-Actinin/titin interaction: A dynamic and mechanically stable cluster of bonds in the muscle Z-disk.

    Science.gov (United States)

    Grison, Marco; Merkel, Ulrich; Kostan, Julius; Djinović-Carugo, Kristina; Rief, Matthias

    2017-01-31

    Stable anchoring of titin within the muscle Z-disk is essential for preserving muscle integrity during passive stretching. One of the main candidates for anchoring titin in the Z-disk is the actin cross-linker α-actinin. The calmodulin-like domain of α-actinin binds to the Z-repeats of titin. However, the mechanical and kinetic properties of this important interaction are still unknown. Here, we use a dual-beam optical tweezers assay to study the mechanics of this interaction at the single-molecule level. A single interaction of α-actinin and titin turns out to be surprisingly weak if force is applied. Depending on the direction of force application, the unbinding forces can more than triple. Our results suggest a model where multiple α-actinin/Z-repeat interactions cooperate to ensure long-term stable titin anchoring while allowing the individual components to exchange dynamically.

  20. Study of the damaging mechanisms of a carbon - carbon composite bonded to copper under thermomechanical loading; Etude des mecanismes d'endommagement d'un assemblage cuivre / composite carbone - carbone sous chargement thermomecanique

    Energy Technology Data Exchange (ETDEWEB)

    Moncel, L

    1999-06-15

    The purpose of this work is to understand and to identify the damaging mechanisms of Carbon-Carbon composite bonded to copper under thermomechanical loading. The study of the composite allowed the development of non-linear models. These ones have been introduced in the finite elements analysis code named CASTEM 2000. They have been validated according to a correlation between simulation and mechanical tests on multi-material samples. These tests have also permitted us to better understand the behaviour of the bonding between composite and copper (damaging and fracture modes for different temperatures) under shear and tensile loadings. The damaging mechanisms of the bond under thermomechanical loading have been studied and identified according to microscopic observations on mock-ups which have sustained thermal cycling tests: some cracks appear in the composite, near the bond between the composite and the copper. The correlation between numerical and experimental results have been improved because of the reliability of the composite modelization, the use of residual stresses and the results of the bond mechanical characterisation. (author)

  1. Energetics of bacterial photosynthesis.

    Science.gov (United States)

    Lebard, David N; Matyushov, Dmitry V

    2009-09-10

    We report the results of extensive numerical simulations and theoretical calculations of electronic transitions in the reaction center of Rhodobacter sphaeroides photosynthetic bacterium. The energetics and kinetics of five electronic transitions related to the kinetic scheme of primary charge separation have been analyzed and compared to experimental observations. Nonergodic formulation of the reaction kinetics is required for the calculation of the rates due to a severe breakdown of the system ergodicity on the time scale of primary charge separation, with the consequent inapplicability of the standard canonical prescription to calculate the activation barrier. Common to all reactions studied is a significant excess of the charge-transfer reorganization energy from the width of the energy gap fluctuations over that from the Stokes shift of the transition. This property of the hydrated proteins, breaking the linear response of the thermal bath, allows the reaction center to significantly reduce the reaction free energy of near-activationless electron hops and thus raise the overall energetic efficiency of the biological charge-transfer chain. The increase of the rate of primary charge separation with cooling is explained in terms of the temperature variation of induction solvation, which dominates the average donor-acceptor energy gap for all electronic transitions in the reaction center. It is also suggested that the experimentally observed break in the Arrhenius slope of the primary recombination rate, occurring near the temperature of the dynamical transition in proteins, can be traced back to a significant drop of the solvent reorganization energy close to that temperature.

  2. Energetics Manufacturing Technology Center (EMTC)

    Data.gov (United States)

    Federal Laboratory Consortium — The Energetics Manufacturing Technology Center (EMTC), established in 1994 by the Office of Naval Research (ONR) Manufacturing Technology (ManTech) Program, is Navy...

  3. The mechanism and kinetics of the electrochemical cleavage of azo bond of 2-hydroxy-5-sulfophenyl-azo-benzoic acids

    International Nuclear Information System (INIS)

    Mandic, Zoran; Nigovic, Biljana; Simunic, Branimir

    2004-01-01

    The electrochemical reduction of 2-hydroxy-5-[(4-sulfophenyl)azo]benzoic acid, 2-hydroxy-5-[(3-sulfophenyl)azo]benzoic acid, 2-hydroxy-5-[(2-sulfophenyl)azo]benzoic acid and 2-hydroxy-5-azo-benzoic acid has been carried out in aqueous solutions at glassy carbon electrode using cyclic voltammetry and chronoamperometry. The position of sulfo substituent relative to azo bridge as well as pH of the solution have significant impact on the electrochemical behavior of these compounds. It has been proposed that these compounds are reduced predominantly as hydrazone tautomers resulting in corresponding hydrazo compounds. The overall electrochemical reduction follows DISP2 mechanism, ultimately leading to the 5-amino salicylic acid and sulfanilic acid. The rate determining step is the homogenous redox reaction between intermediate hydrazo compound and 5-amino salicylic acid quinoneimine. The mechanism is proposed in which activated complex of 5-amino salicylic acid quinoneimine and intermediate hydrazo compound is formed with the simultaneous loss of one proton

  4. Contribution to the systemic study of energetic systems including electrochemical devices: Bond Graph formalism applied to modelling fuel cells, lithium-ion batteries and sun-racer; Contribution a l'etude systemique de dispositifs energetiques a composants electrochimiques. Formalisme Bond Graph applique aux piles a combustible, accumulateurs lithium-ion, vehicule solaire

    Energy Technology Data Exchange (ETDEWEB)

    Saisset, R.

    2004-04-01

    This thesis is a contribution to the study of electric power conversion systems including electrochemical devices. A systemic approach draws advantage of the unified Bond Graph formalism in order to model every component as well as the whole system. A state of the art of electrochemical devices for decentralized electric energy generation and storage put emphasis on common phenomena with the aim of developing 'system oriented' generic models. Solid Oxide and Proton Exchange Fuel Cells (SOFC, PEMFC), as well as Lithium Ion batteries, have been modelled through an efficient work with electrochemistry specialists. These models involve an explicit representation, at a macroscopic level, of conversion and irreversible phenomena linked to the chemical reaction and coupled together both in the hydraulic, chemical, thermodynamic, electric and thermal fields. These models are used to study the modularity of the components, particularly the electric and thermal imbalances in the series and parallel fuel cells associations. The systemic approach is also applied to the study of architectures and energy management of electric power generating units involving PEMFC and battery or super-capacitors storage. Different working conditions for the fuel cells are defined and studied, consisting in either voltage or current or power imposed by means of the storage and static converters environment. Identification of parameters and working tests are performed on specially developed test benches so as to validate theoretical results. At last, the method is applied to study a 'sun-racer', an original complex system with embedded photovoltaic generator, electrochemical storage and brush-less wheel motor, wholly modelled in order to compare various energy management onboard the solar vehicle 'Solelhada'. (author)

  5. A computational study on the energetics and mechanisms for the dissociative adsorption of SiHx(x = 1-4) on W(1 1 1) surface

    Science.gov (United States)

    Lin, Y. H.; Raghunath, P.; Lin, M. C.

    2016-01-01

    The adsorption and dissociation mechanisms of SiHx(x = 1-4) species on W(1 1 1) surface have been investigated by using the periodic density functional theory with the projector-augmented wave approach. The adsorption of all the species on four surface sites: top (T), bridge (B), shallow (S), and deep (D) sites have been analyzed. For SiH4 on a top site, T-SiH4(a), it is more stable with an adsorption energy of 2.6 kcal/mol. For SiH3, the 3-fold shallow site is most favorable with adsorption energy of 46.0 kcal/mol. For SiH2, its adsorption on a bridge site is most stable with 73.0 kcal/mol binding energy, whereas for SiH and Si the most stable adsorption configurations are on 3-fold deep sites with very high adsorption energies, 111.8 and 134.7 kcal/mol, respectively. The potential energy surfaces for the dissociative adsorption of all SiHx species on the W(1 1 1) surface have been constructed using the CINEB method. The barriers for H-atom migration from SiHx(a) to its neighboring W atoms, preferentially on B-sites, were predicted to be 0.4, 1.0, 4.5 and, 8.0 kcal/mol, respectively, for x = 4, 3, 2, and 1, respectively. The adsorption energy of the H atom on a bridge site on the clean W(1 1 1) surface was predicted to be 65.9 kcal/mol, which was found to be slightly affected by the co-adsorption of SiHx-1 within ± 1 kcal/mol.

  6. Theoretical study of the elasticity, mechanical behavior, electronic structure, interatomic bonding, and dielectric function of an intergranular glassy film model in prismatic β-Si3N4

    International Nuclear Information System (INIS)

    Ching, W. Y.; Rulis, Paul; Aryal, Sitaram; Ouyang, Lizhi; Misra, Anil

    2010-01-01

    Microstructures such as intergranular glassy films (IGFs) are ubiquitous in many structural ceramics. They control many of the important physical properties of polycrystalline ceramics and can be influenced during processing to modify the performance of devices that contain them. In recent years, there has been intense research, both experimentally and computationally, on the structure and properties of IGFs. Unlike grain boundaries or dislocations with well-defined crystalline planes, the atomic scale structure of IGFs, their fundamental electronic interactions, and their bonding characteristics are far more complicated and not well known. In this paper, we present the results of theoretical simulations using ab initio methods on an IGF model in β-Si 3 N 4 with prismatic crystalline planes. The 907-atom model has a dimension of 14.533 A x 15.225 A x 47.420 A . The IGF layer is perpendicular to the z axis, 16.4 A wide, and contains 72 Si, 32 N, and 124 O atoms. Based on this model, the mechanical and elastic properties, the electronic structure, the interatomic bonding, the localization of defective states, the distribution of electrostatic potential, and the optical dielectric function are evaluated and compared with crystalline β-Si 3 N 4 . We have also performed a theoretical tensile experiment on this model by incrementally extending the structure in the direction perpendicular to the IGF plane until the model fully separated. It is shown that fracture occurs at a strain of 9.42% with a maximum stress of 13.9 GPa. The fractured segments show plastic behavior and the formation of surfacial films on the β-Si 3 N 4 . These results are very different from those of a previously studied basal plane model [J. Chen et al., Phys. Rev. Lett. 95, 256103 (2005)] and add insights to the structure and behavior of IGFs in polycrystalline ceramics. The implications of these results and the need for further investigations are discussed.

  7. Internal Transport Barrier Driven by Redistribution of Energetic Ions

    International Nuclear Information System (INIS)

    Wong, K.L.; Heidbrink, W.W.; Ruskov, E.; Petty, C.C.; Greenfield, C.M.; Nazikian, R.; Budny, R.

    2004-01-01

    Alfven instabilities excited by energetic ions are used as a means to reduce the central magnetic shear in a tokamak via redistribution of energetic ions. When the central magnetic shear is low enough, ballooning modes become stable for any plasma pressure gradient and an internal transport barrier (ITB) with a steep pressure gradient can exist. This mechanism can sustain a steady-state ITB as demonstrated by experimental data from the DIII-D tokamak. It can also produce a shear in toroidal and poloidal plasma rotation. Possible application of this technique to use the energetic alpha particles for improvement of burning plasma performance is discussed

  8. Ab initio computational study of reaction mechanism of peptide bond formation on HF/6-31G(d,p) level

    Science.gov (United States)

    Siahaan, P.; Lalita, M. N. T.; Cahyono, B.; Laksitorini, M. D.; Hildayani, S. Z.

    2017-02-01

    Peptide plays an important role in modulation of various cell functions. Therefore, formation reaction of the peptide is important for chemical reactions. One way to probe the reaction of peptide synthesis is a computational method. The purpose of this research is to determine the reaction mechanism for peptide bond formation on Ac-PV-NH2 and Ac-VP-NH2 synthesis from amino acid proline and valine by ab initio computational approach. The calculations were carried out by theory and basis set HF/6-31G(d,p) for four mechanisms (path 1 to 4) that proposed in this research. The results show that the highest of the rate determining step between reactant and transition state (TS) for path 1, 2, 3, and 4 are 163.06 kJ.mol-1, 1868 kJ.mol-1, 5685 kJ.mol-1, and 1837 kJ.mol-1. The calculation shows that the most preferred reaction of Ac-PV-NH2 and Ac-VP-NH2 synthesis from amino acid proline and valine are on the path 1 (initiated with the termination of H+ in proline amino acid) that produce Ac-PV-NH2.

  9. Mechanical properties of hexaferite based magnet composite of SrFe12019 and BaFe12O19 with natural rubber bonding agent

    International Nuclear Information System (INIS)

    Waluyo, T.; Herman, Y.A.; Sudirman; Ridwan

    2000-01-01

    Research on mechanical properties at magnet composite of SrFe 12 0 19 (SrM) and BaFe 12 O 19 (BaM)magnet powder with natural rubber bonding agent have been done. The natural rubber used was rubber made of latex without vulcanization, The SrM powder having average particle size of 1.6 μm and flat shaped. and the BaM powder having particle size of 1.2 μm and nodular shaped. The production of composite carried out in Labo Plastomill at 100 o C and mixer speed of 30 rpm for 7 minutes. The result obtained from Labo Plastomill then made into sheets. Mechanical properties of the composite tested were strain, elongation break and hardness, The results showed that the highest strain of the SrM composite obtained at composition of 70% vol of powder that is 2,22 MPa, and 3,84 MPa for BaM composite at 50% vol. of powder The elongation break of SrM composite decreased by increasing of powder volume fraction, that is 90% at the composition or 70% vol. of powder, and 370% for BaM composite at 50% vol. fraction of powder. The highest hardness for SrM composite obtained at composition of of 70% vol. of powder, that is 95 SHA. and for the BaM composite at 50% vol. of powder. that is 52 SHA

  10. Bonded exciplex formation: electronic and stereoelectronic effects.

    Science.gov (United States)

    Wang, Yingsheng; Haze, Olesya; Dinnocenzo, Joseph P; Farid, Samir; Farid, Ramy S; Gould, Ian R

    2008-12-18

    As recently proposed, the singlet-excited states of several cyanoaromatics react with pyridine via bonded-exciplex formation, a novel concept in photochemical charge transfer reactions. Presented here are electronic and steric effects on the quenching rate constants, which provide valuable support for the model. Additionally, excited-state quenching in poly(vinylpyridine) is strongly inhibited both relative to that in neat pyridine and also to conventional exciplex formation in polymers, consistent with a restrictive orientational requirement for the formation of bonded exciplexes. Examples of competing reactions to form both conventional and bonded exciplexes are presented, which illustrate the delicate balance between these two processes when their reaction energetics are similar. Experimental and computational evidence is provided for the formation of a bonded exciplex in the reaction of the singlet excited state of 2,6,9,10-tetracyanoanthracene (TCA) with an oxygen-substituted donor, dioxane, thus expanding the scope of bonded exciplexes.

  11. Hydrogen bonding in ionic liquids.

    Science.gov (United States)

    Hunt, Patricia A; Ashworth, Claire R; Matthews, Richard P

    2015-03-07

    Ionic liquids (IL) and hydrogen bonding (H-bonding) are two diverse fields for which there is a developing recognition of significant overlap. Doubly ionic H-bonds occur when a H-bond forms between a cation and anion, and are a key feature of ILs. Doubly ionic H-bonds represent a wide area of H-bonding which has yet to be fully recognised, characterised or explored. H-bonds in ILs (both protic and aprotic) are bifurcated and chelating, and unlike many molecular liquids a significant variety of distinct H-bonds are formed between different types and numbers of donor and acceptor sites within a given IL. Traditional more neutral H-bonds can also be formed in functionalised ILs, adding a further level of complexity. Ab initio computed parameters; association energies, partial charges, density descriptors as encompassed by the QTAIM methodology (ρBCP), qualitative molecular orbital theory and NBO analysis provide established and robust mechanisms for understanding and interpreting traditional neutral and ionic H-bonds. In this review the applicability and extension of these parameters to describe and quantify the doubly ionic H-bond has been explored. Estimating the H-bonding energy is difficult because at a fundamental level the H-bond and ionic interaction are coupled. The NBO and QTAIM methodologies, unlike the total energy, are local descriptors and therefore can be used to directly compare neutral, ionic and doubly ionic H-bonds. The charged nature of the ions influences the ionic characteristics of the H-bond and vice versa, in addition the close association of the ions leads to enhanced orbital overlap and covalent contributions. The charge on the ions raises the energy of the Ylp and lowers the energy of the X-H σ* NBOs resulting in greater charge transfer, strengthening the H-bond. Using this range of parameters and comparing doubly ionic H-bonds to more traditional neutral and ionic H-bonds it is clear that doubly ionic H-bonds cover the full range of weak

  12. Cohesion energetics of carbon allotropes: Quantum Monte Carlo study

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Hyeondeok; Kang, Sinabro; Koo, Jahyun; Lee, Hoonkyung; Kwon, Yongkyung, E-mail: ykwon@konkuk.ac.kr [Division of Quantum Phases and Devices, School of Physics, Konkuk University, Seoul 143-701 (Korea, Republic of); Kim, Jeongnim, E-mail: jnkim@ornl.gov [Materials Science and Technology Division and Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

    2014-03-21

    We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp{sup 3}-bonded diamond, sp{sup 2}-bonded graphene, sp–sp{sup 2} hybridized graphynes, and sp-bonded carbyne. The computed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values determined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases systematically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of γ-graphyne, the most energetically stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experimental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally, we conclude that the cohesive energy of a newly proposed graphyne can be accurately estimated with the carbon–carbon bond energies determined from the cohesive energies of graphene and three different graphynes considered here.

  13. Cohesion Energetics of Carbon Allotropes: Quantum Monte Carlo Study

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Hyeondeok [Konkuk University, South Korea; Kang, Sinabro [Konkuk University, South Korea; Koo, Jahyun [Konkuk University, South Korea; Lee, Hoonkyung [Konkuk University, South Korea; Kim, Jeongnim [ORNL; Kwon, Yongkyung [Konkuk University, South Korea

    2014-01-01

    We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp3-bonded diamond, sp2-bonded graphene, sp-sp2 hybridized graphynes, and sp-bonded carbyne. The comput- ed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values de- termined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases system- atically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of -graphyne, the most energetically- stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experi- mental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally we conclude that the cohesive energy of a newly-proposed two-dimensional carbon network can be accurately estimated with the carbon-carbon bond energies determined from the cohesive energies of graphene and three different graphynes.

  14. The structural and energetic aspects of substrate binding and the mechanism of action of the DapE-encoded N-succinyl-L,L-diaminopimelic acid desuccinylase (DapE) investigated using a hybrid QM/MM method.

    Science.gov (United States)

    Dutta, Debodyuti; Mishra, Sabyashachi

    2014-12-21

    With increasing cases of fatal bacterial infections and growing antibiotic resistance, unrelenting efforts are necessary for identification of novel antibiotic targets and new drug molecules. The dapE-encoded N-succinyl-L,L-diaminopimelic acid desuccinylase (DapE) is a di-nuclear Zn containing enzyme in the lysine biosynthetic pathway which is indispensable for bacterial survival and absent in the human host, thus a potential antibiotic target. The DapE enzyme catalyzes the hydrolysis of N-succinyl-L,L-diaminopimelic acid (SDAP) to give rise to succinic acid and L,L-diaminopimelic acid. The mechanism of action of the DapE catalyzed SDAP hydrolysis is investigated employing a hybrid QM/MM computational method. The DapE side chains, such as, Arg178, Thr325, Asn345, are found to play a role in substrate identification and stabilization of the enzyme active site. Furthermore, a glycine rich loop (Gly322-Ser326) is found to facilitate tight binding of the substrate in the enzyme active site. The catalytic reaction progresses via a general acid-base hydrolysis mechanism where Glu134 first acts as a Lewis base by activating the catalytic water molecule in the active site, followed by guiding the resulting hydroxyl ion for a nucleophilic attack on the substrate, and finally acts as a Lewis acid by donating a proton to the substrate. The intermediates and transition states along the reaction pathway have been structurally and energetically characterized. A conformational change in the side chain of Asp100, which bridges the two Zn centers of the enzyme, is observed which facilitates the enzymatic action by lowering the activation energy and leads to the formation of a new intermediate during the catalytic reaction. The nucleophilic attack is found to be the rate determining step.

  15. About Russian nuclear energetic perspectives

    International Nuclear Information System (INIS)

    Laletin, N.I.

    2003-01-01

    My particular view about Russian nuclear energetics perspectives is presented. The nearest and the further perspectives are considered. The arguments are adduced that the most probable scenario of nuclear energetic development is its stabilization in the near future. Fur further development the arguments of supporters and opponents of nuclear energetics are analyzed. Three points of view are considered. The first point of view that there is not alternative for nuclear energetics. My notes are the following ones. a) I express a skeptic opinion about a statement of quick exhaustion of fossil organic fuel recourses and corresponding estimations are presented. b) It is expressed skeptic opinion about the statement that nuclear energetics can have a visual influence on ''steam effect''. c) I agree that nuclear energetics is the most ecological technology for normal work but however we can't disregard possibilities of catastrophic accidents. The second point of view that the use of nuclear energetics can't have the justification. I adduce the arguments contrary to this statement. The third point of view that nuclear energetics is a usual technology and the only criteria for discussions about what dimension and where one ought develop it is total cost of its unit. Expressed an opinion that the deceived for the choose of a way the skill of the estimate correctly and optimized so named the external parts of the unit energy costs for different energy technologies. (author)

  16. Rural energetic development: cuban experience

    International Nuclear Information System (INIS)

    Aguilera Barciela, M.

    1994-01-01

    The development of electro energetic national system in Cuba has been directed to the following objectives: to brake the rural population's exodus toward the cities, electrification of dairy farm, interconnection to the system electro energetic of all the sugar central production, these improves the rural population's conditions life

  17. Economical aspects of nuclear energetics

    International Nuclear Information System (INIS)

    Celinski, Z.

    2000-01-01

    The economical aspects of nuclear power generation in respect to costs of conventional energetics have been discussed in detail. The costs and competitiveness of nuclear power have been considered on the base of worldwide trends taking into account investment and fuel costs as well as 'social' costs being result of impact of different types of energetics on environment, human health etc

  18. 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…

  19. A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases.

    Science.gov (United States)

    Tuckerman, Mark E; Chandra, Amalendu; Marx, Dominik

    2010-09-28

    Extraction of relaxation times, lifetimes, and rates associated with the transport of topological charge defects in hydrogen-bonded networks from molecular dynamics simulations is a challenge because proton transfer reactions continually change the identity of the defect core. In this paper, we present a statistical mechanical theory that allows these quantities to be computed in an unbiased manner. The theory employs a set of suitably defined indicator or population functions for locating a defect structure and their associated correlation functions. These functions are then used to develop a chemical master equation framework from which the rates and lifetimes can be determined. Furthermore, we develop an integral equation formalism for connecting various types of population correlation functions and derive an iterative solution to the equation, which is given a graphical interpretation. The chemical master equation framework is applied to the problems of both hydronium and hydroxide transport in bulk water. For each case it is shown that the theory establishes direct links between the defect's dominant solvation structures, the kinetics of charge transfer, and the mechanism of structural diffusion. A detailed analysis is presented for aqueous hydroxide, examining both reorientational time scales and relaxation of the rotational anisotropy, which is correlated with recent experimental results for these quantities. Finally, for OH(-)(aq) it is demonstrated that the "dynamical hypercoordination mechanism" is consistent with available experimental data while other mechanistic proposals are shown to fail. As a means of going beyond the linear rate theory valid from short up to intermediate time scales, a fractional kinetic model is introduced in the Appendix in order to describe the nonexponential long-time behavior of time-correlation functions. Within the mathematical framework of fractional calculus the power law decay ∼t(-σ), where σ is a parameter of the

  20. Novel Method to Characterize and Model the Multiaxial Constitutive and Damage Response of Energetic Materials.

    Energy Technology Data Exchange (ETDEWEB)

    Kaneshige, Michael J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Rabbi, Md Fazle [Univ. of Texas, El Paso, TX (United States); Kaneshige, Michael J. [Univ. of Texas, El Paso, TX (United States); Mach, Robert [Univ. of Texas, El Paso, TX (United States); Catzin, Carlos A. [Univ. of Texas, El Paso, TX (United States); Stewart, Calvin M. [Univ. of Texas, El Paso, TX (United States)

    2017-12-01

    Simulant polymer bonded explosives are widely used to simulate the mechanical response of real energetic materials. In this paper, the fracture resistance of a simulant polymer bo nded explosive (PBX) is experimentally investigated. The simulant is composed of 80 wt.% soda lime glass beads (SLGB) and 20 wt.% high impact Polystyrene 825 (HIPS). Brazilian disk tests are performed to characterize the tensile and compressive properties. Fracture toughness and energy tests are performed in the semi - circular bending (SCB) configuration on 80, 81, 82, and 83 wt % SLGB compositions. Digital image correlation is performed to record the surface displacements and calculate surface strains during testing. The m icromechanical behavior of ductile and brittle fracture are evaluated using digital microscopy and scanning electron microscopy of the fracture surface. It is determined that (i) the manufacturing process produces a credible simulant of PBX properties, and (ii) the SCB test measures fracture resistance with a reasonable coefficient of variation.

  1. Probing Kill Mechanisms and Tuning Energetic Biocides

    Science.gov (United States)

    2018-02-01

    could be obtained (Fig. S5). The temperature decaying trace was calculated from a radial heat transfer model by assuming that most heat loss occurred...data- base of exposure vs. effect that can be imported to a CFD formulation so that the combined effects of fluid entrainment, heat transfer and...biological molecules, we propose a model in which HOCl is formed from reaction between Cl2 and water vapor and heat activates the reactions between HOCl and

  2. 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

  3. Electrical initiation of an energetic nanolaminate film

    Science.gov (United States)

    Tringe, Joseph W.; Gash, Alexander E.; Barbee, Jr., Troy W.

    2010-03-30

    A heating apparatus comprising an energetic nanolaminate film that produces heat when initiated, a power source that provides an electric current, and a control that initiates the energetic nanolaminate film by directing the electric current to the energetic nanolaminate film and joule heating the energetic nanolaminate film to an initiation temperature. Also a method of heating comprising providing an energetic nanolaminate film that produces heat when initiated, and initiating the energetic nanolaminate film by directing an electric current to the energetic nanolaminate film and joule heating the energetic nanolaminate film to an initiation temperature.

  4. Suppression of Boride Formation in Transient Liquid Phase Bonding of Pairings of Parent Superalloy Materials with Different Compositions and Grain Structures and Resulting Mechanical Properties

    Science.gov (United States)

    Steuer, Susanne; Singer, Robert F.

    2014-07-01

    Two Ni-based superalloys, columnar grained Alloy 247 and single-crystal PWA1483, are joined by transient liquid phase bonding using an amorphous brazing foil containing boron as a melting point depressant. At lower brazing temperatures, two different morphologies of borides develop in both base materials: plate-like and globular ones. Their ratio to each other is temperature dependent. With very high brazing temperatures, the deleterious boride formation in Alloy 247 can be totally avoided, probably because the three-phase-field moves to higher alloying element contents. For the superalloy PWA1483, the formation of borides cannot be completely avoided at high brazing temperatures as incipient melting occurs. During subsequent solidification of these areas, Chinese-script-like borides precipitate. The mechanical properties (tensile tests at room and elevated temperatures and short-term creep rupture tests at elevated temperatures) for brazed samples without boride precipitation are very promising. Tensile strengths and creep times to 1 pct strain are comparable, respectively, higher than the ones of the weaker parent material for all tested temperatures and creep conditions (from 90 to 100 pct rsp. 175 to 250 pct).

  5. Dynamic mechanical and molecular weight measurements on polymer bonded explosives from thermally accelerated aging tests. III. Kraton block copolymer binder and plasticizers

    International Nuclear Information System (INIS)

    Caley, L.E.; Hoffman, D.M.

    1981-01-01

    The dynamic mechanical properties and molecular weight distribution of two experimental polymer bonded explosives, X-0287 and X-0298, maintained at 23, 60, and 74 0 C for 3 years were examined. X-0287 is 97% 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane explosive, 1.8% Kraton G-1650, and 1.2% B 2 was 170. X-0298 is 97.4% explosive, 1.4% Kraton G-1650, and 1.2% Cenco Hi-vac oil. The relaxation associated with the Kraton rubber block glass transition is observed in both X-0287 and X-0298. In the unaged X-0298 it occurs at -59 0 C and in the aged explosive at 50 0 C. This is caused by migration of the oil plasticizer out of the explosive. In X-0287 the Kraton rubber block T/sub g/ is weak and broad due to the presence of the wax plasticizer. X-0287 has a second broad relaxation associated with the melting of the wax from 10 to 65 0 C. The molecular weight of the Kraton binder decreased with increasing accelerated aging temperature. The oil plasticizer had no stabilizing effect, but below its melting point the wax reduced Kraton chain scission considerably. The simple random chain scission model predicted a 20.5 year use-life for X-0298, but X-0287 was stabilized against degradation below the wax melting point

  6. Role of powder preparation route on microstructure and mechanical properties of Al-TiB2 composites fabricated by accumulative roll bonding (ARB)

    International Nuclear Information System (INIS)

    Askarpour, M.; Sadeghian, Z.; Reihanian, M.

    2016-01-01

    Accumulative roll bonding (ARB) was conducted up to seven cycles to fabricate Al-TiB 2 particulate metal matrix composites. The reinforcing particles were prepared and used in three different processing conditions: as-received TiB 2 , mixed TiB 2 -Al and in-situ synthesized TiB 2 -Al. The mixed TiB 2 -Al powder was produced by milling of TiB 2 with Al powder and in-situ synthesized TiB 2 -Al powder was prepared by mechanical alloying (MA) through inducing TiB 2 particles in the Al with various composition of 10, 20 and 30 wt% Al. Transmission electron microscope (TEM) and scanning electron microscope (SEM) were used to evaluate the microstructure of the produced composites. The composite obtained from the in-situ TiB 2 -Al powder showed the most uniform distribution of particles and exhibited the highest tensile strength of about 177 MPa in comparison with the composites reinforced with the as-received TiB 2 (156 MPa) and mixed TiB 2 -Al powder (160 MPa). After seven ARB cycles, an ultra-fine grained structure with the average size of about 300 nm was obtained in the composite reinforced with in-situ TiB 2 -Al powder. The appearance of dimples in tensile fracture surfaces revealed a ductile-type fracture in the produced composites.

  7. Role of powder preparation route on microstructure and mechanical properties of Al-TiB{sub 2} composites fabricated by accumulative roll bonding (ARB)

    Energy Technology Data Exchange (ETDEWEB)

    Askarpour, M.; Sadeghian, Z., E-mail: z.sadeghian@scu.ac.ir; Reihanian, M.

    2016-11-20

    Accumulative roll bonding (ARB) was conducted up to seven cycles to fabricate Al-TiB{sub 2} particulate metal matrix composites. The reinforcing particles were prepared and used in three different processing conditions: as-received TiB{sub 2}, mixed TiB{sub 2}-Al and in-situ synthesized TiB{sub 2}-Al. The mixed TiB{sub 2}-Al powder was produced by milling of TiB{sub 2} with Al powder and in-situ synthesized TiB{sub 2}-Al powder was prepared by mechanical alloying (MA) through inducing TiB{sub 2} particles in the Al with various composition of 10, 20 and 30 wt% Al. Transmission electron microscope (TEM) and scanning electron microscope (SEM) were used to evaluate the microstructure of the produced composites. The composite obtained from the in-situ TiB{sub 2}-Al powder showed the most uniform distribution of particles and exhibited the highest tensile strength of about 177 MPa in comparison with the composites reinforced with the as-received TiB{sub 2} (156 MPa) and mixed TiB{sub 2}-Al powder (160 MPa). After seven ARB cycles, an ultra-fine grained structure with the average size of about 300 nm was obtained in the composite reinforced with in-situ TiB{sub 2}-Al powder. The appearance of dimples in tensile fracture surfaces revealed a ductile-type fracture in the produced composites.

  8. Effect of heat treatment on interfacial and mechanical properties of A6022/A7075/A6022 roll-bonded multi-layer Al alloy sheets

    Science.gov (United States)

    Cha, Joon-Hyeon; Kim, Su-Hyeon; Lee, Yun-Soo; Kim, Hyoung-Wook; Choi, Yoon Suk

    2016-09-01

    Multi-layered Al alloy sheets can exhibit unique properties by the combination of properties of component materials. A poor corrosion resistance of high strength Al alloys can be complemented by having a protective surface with corrosion resistant Al alloys. Here, a special care should be taken regarding the heat treatment of multi-layered Al alloy sheets because dissimilar Al alloys may exhibit unexpected interfacial reactions upon heat treatment. In the present study, A6022/A7075/A6022 sheets were fabricated by a cold roll-bonding process, and the effect of the heat treatment on the microstructure and mechanical properties was examined. The solution treatment gave rise to the diffusion of Zn, Mg, Cu and Si elements across the core/clad interface. In particular, the pronounced diffusion of Zn, which is a major alloying element (for solid-solution strengthening) of the A7075 core, resulted in a gradual hardness change across the core/clad interface. Mg2Si precipitates and the precipitate free zone were also formed near the interface after the heat treatment. The heat-treated sheet showed high strengths and reasonable elongation without apparent deformation misfit or interfacial delamination during the tensile deformation. The high strength of the sheet was mainly due to the T4 and T6 heat treatment of the A7075 core.

  9. 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.

  10. Analysis of the energetic sector through the national energetic matrix

    International Nuclear Information System (INIS)

    Garzon Lozano, Enrique

    2007-01-01

    The author shows the results of the national energetic balance 1975-2005, through the energetic matrix of the country, giving an annual growth of 5.1% in this period of offer of primary energy, where the mineral coal participates with 9,6%, the hydraulic energy with 4,8%, natural gas with 4,2%, trash with 2,4% and petroleum with 2,2%, while the firewood fell in 0,5%

  11. Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds

    International Nuclear Information System (INIS)

    Feng Yexin; Chen Ji; Wang Enge; Li Xin-Zheng

    2016-01-01

    The hydrogen bond (HB) is an important type of intermolecular interaction, which is generally weak, ubiquitous, and essential to life on earth. The small mass of hydrogen means that many properties of HBs are quantum mechanical in nature. In recent years, because of the development of computer simulation methods and computational power, the influence of nuclear quantum effects (NQEs) on the structural and energetic properties of some hydrogen bonded systems has been intensively studied. Here, we present a review of these studies by focussing on the explanation of the principles underlying the simulation methods, i.e., the ab initio path-integral molecular dynamics. Its extension in combination with the thermodynamic integration method for the calculation of free energies will also be introduced. We use two examples to show how this influence of NQEs in realistic systems is simulated in practice. (topical review)

  12. Energetic policies 2005-2030

    International Nuclear Information System (INIS)

    2008-01-01

    This power point exhibition shows the following topics: energy analysis, production and use, supply and demand, consumption, energy sources, energetic prospective of Uruguay country, medium and long term perspectives.

  13. Insights into the Diels-Alder Reaction between 3-Vinylindoles and Methyleneindolinone without and with the Assistance of Hydrogen-Bonding Catalyst Bisthiourea: Mechanism, Origin of Stereoselectivity, and Role of Catalyst.

    Science.gov (United States)

    Yan, Chao-Xian; Yang, Fan; Yang, Xing; Zhou, Da-Gang; Zhou, Pan-Pan

    2017-03-17

    The Diels-Alder reaction between 3-vinylindoles and methyleneindolinone can proceed both under catalyst-free conditions and with bisthiourea as the catalyst. The reaction with bisthiourea is much faster and results in higher stereoselectivity of the product. The reaction mechanism, origin of stereoselectivity, and role of the catalyst were elaborated based on quantum mechanical calculations and theoretical methods of reactivity indices, NCI, QTAIM, and distortion/interaction models. In the uncatalyzed reaction, the two C-C bonds that are formed undergo conversion from noncovalent to covalent bonding via a concerted asynchronous mechanism. The weak intermolecular interactions formed in the transition state play important roles. The difference between the interaction and distortion energies is responsible for the stereoselectivity. In the catalyzed reaction, bisthiourea induces both the diene and dienophile to approach it via weak intermolecular interactions, which greatly lowers the energy barrier of the reaction and leads to the product with excellent stereoselectivity. The possible pathways of this reaction were explored, which suggested that the formation of the two C-C bonds goes through either a stepwise or concerted asynchronous mechanism. These results detail the reaction mechanism and shed light on both the significant role of the bisthiourea catalyst and the origin of stereoselectivity for this type of Diels-Alder reaction and related ones.

  14. Copper-Catalyzed Oxidative Reaction of β-Keto Sulfones with Alcohols via C-S Bond Cleavage: Reaction Development and Mechanism Study.

    Science.gov (United States)

    Du, Bingnan; Wang, Wenmin; Wang, Yang; Qi, Zhenghang; Tian, Jiaqi; Zhou, Jie; Wang, Xiaochen; Han, Jianlin; Ma, Jing; Pan, Yi

    2018-02-16

    A Cu-catalyzed cascade oxidative radical process of β-keto sulfones with alcohols has been achieved by using oxygen as an oxidant. In this reaction, β-keto sulfones were converted into sulfinate esters under the oxidative conditions via cleavage of C-S bond. Experimental and computational studies demonstrate that a new pathway is involved in this reaction, which proceeds through the formation of the key four-coordinated Cu II intermediate, O-O bond homolysis induced C-S bond cleavage and Cu-catalyzed esterification to form the final products. This reaction provides a new strategy to sulfonate esters and enriches the research content of C-S bond cleavage and transformations. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. The orbital ground state of the azide-substrate complex of human heme oxygenase is an indicator of distal H-bonding: implications for the enzyme mechanism.

    Science.gov (United States)

    Ogura, Hiroshi; Evans, John P; Peng, Dungeng; Satterlee, James D; Ortiz de Montellano, Paul R; La Mar, Gerd N

    2009-04-14

    The active site electronic structure of the azide complex of substrate-bound human heme oxygenase 1 (hHO) has been investigated by (1)H NMR spectroscopy to shed light on the orbital/spin ground state as an indicator of the unique distal pocket environment of the enzyme. Two-dimensional (1)H NMR assignments of the substrate and substrate-contact residue signals reveal a pattern of substrate methyl contact shifts that places the lone iron pi-spin in the d(xz) orbital, rather than the d(yz) orbital found in the cyanide complex. Comparison of iron spin relaxivity, magnetic anisotropy, and magnetic susceptibilities argues for a low-spin, (d(xy))(2)(d(yz),d(xz))(3), ground state in both azide and cyanide complexes. The switch from singly occupied d(yz) for the cyanide to d(xz) for the azide complex of hHO is shown to be consistent with the orbital hole determined by the azide pi-plane in the latter complex, which is approximately 90 degrees in-plane rotated from that of the imidazole pi-plane. The induction of the altered orbital ground state in the azide relative to the cyanide hHO complex, as well as the mean low-field bias of methyl hyperfine shifts and their paramagnetic relaxivity relative to those in globins, indicates that azide exerts a stronger ligand field in hHO than in the globins, or that the distal H-bonding to azide is weaker in hHO than in globins. The Asp140 --> Ala hHO mutant that abolishes activity retains the unusual WT azide complex spin/orbital ground state. The relevance of our findings for other HO complexes and the HO mechanism is discussed.

  16. SOCIAL BONDING: REGULATION BY NEUROPEPTIDES

    Directory of Open Access Journals (Sweden)

    Claudia eLieberwirth

    2014-06-01

    Full Text Available Affiliative social relationships (e.g., among spouses, family members, and friends play an essential role in human society. These relationships affect psychological, physiological, and behavioral functions. As positive and enduring bonds are critical for the overall well-being of humans, it is not surprising that considerable effort has been made to study the neurobiological mechanisms that underlie social bonding behaviors. The present review details the involvement of the nonapeptides, oxytocin (OT and arginine vasopressin (AVP, in the regulation of social bonding in mammals including humans. In particular, we will discuss the role of OT and AVP in the formation of social bonds between partners of a mating pair as well as between parents and their offspring. Furthermore, the role of OT and AVP in the formation of interpersonal bonding involving trust is also discussed.

  17. Musical Tasks and Energetic Arousal.

    Science.gov (United States)

    Lim, Hayoung A; Watson, Angela L

    2018-03-08

    Music is widely recognized as a motivating stimulus. Investigators have examined the use of music to improve a variety of motivation-related outcomes; however, these studies have focused primarily on passive music listening rather than active participation in musical activities. To examine the influence of participation in musical tasks and unique participant characteristics on energetic arousal. We used a one-way Welch's ANOVA to examine the influence of musical participation (i.e., a non-musical control and four different musical task conditions) upon energetic arousal. In addition, ancillary analyses of participant characteristics including personality, age, gender, sleep, musical training, caffeine, nicotine, and alcohol revealed their possible influence upon pretest and posttest energetic arousal scores. Musical participation yielded a significant relationship with energetic arousal, F(4, 55.62) = 44.38, p = .000, estimated ω2 = 0.60. Games-Howell post hoc pairwise comparisons revealed statistically significant differences between five conditions. Descriptive statistics revealed expected differences between introverts' and extraverts' energetic arousal scores at the pretest, F(1, 115) = 6.80, p = .010, partial η2= .06; however, mean differences failed to reach significance at the posttest following musical task participation. No other measured participant characteristics yielded meaningful results. Passive tasks (i.e., listening to a story or song) were related to decreased energetic arousal, while active musical tasks (i.e., singing, rhythm tapping, and keyboard playing) were related to increased energetic arousal. Musical task participation appeared to have a differential effect for individuals with certain personality traits (i.e., extroverts and introverts).

  18. Interfacial-Bonding-Regulated CO Oxidation over Pt Atoms Immobilized on Gas-Exfoliated Hexagonal Boron Nitride

    KAUST Repository

    Liu, Xin

    2017-10-12

    We compared the electronic structure and CO oxidation mechanisms over Pt atoms immobilized by both B-vacancies and N-vacancies on gas-exfoliated hexagonal boron nitride. We showed that chemical bonds are formed between the B atoms associated with dangling bonds around the vacancies and Pt atoms. These bonds not only alter the thermodynamics and kinetics for the aggregation and effectively immobilize Pt atoms, but also significantly change the composition and energetic distribution of the electronic states of the composites to circumvent CO poisoning and to favour coadsorption of CO and O2, which further regulates the reactions to proceed through a Langmuir-Hinshelwood mechanism. The CO oxidation over Pt atoms immobilized at N-vacancies involves formation of an intermediate with –C(O)-O−O- bonded to Pt, the generation of CO2 by peroxo O−O bond scission and the reduction of the remnant oxygen, and the calculated energy barriers are 0.49, 0.23 and 0.18 eV, respectively. Such small energy barriers are comparable to those over Pt atoms trapped at B-vacancies, showing the effectiveness of Pt/hexagonal boron nitride atomic composites as catalysts for CO oxidation. These findings also suggest the feasibility of regulating the reaction pathways over single atom catalysts via interfacial engineering.

  19. Convergence problems and energetic regions in π excited states of certain conjugated molecules

    International Nuclear Information System (INIS)

    Giambiagi, M.S. de; Giambiagi, M.; Barros, H.G. de P.L. de.

    1980-01-01

    When calculating π bond orders of excited and superexcited states of conjugated molecules, difficulties arise in applying the variation method; besides, the convergence problems involved are well known. For pyridazine, chosen for discussion, 27 states are considered; the convergence problem is envisaged through two criteria in the choice of a parameter introduced in the compromise Hamiltonian. This convergence parameter is related to the variation method. There exist three particular solutions for bond orders, which divide the 27 states into energetical regions. (Author) [pt

  20. Energetic lanthanide complexes: coordination chemistry and explosives applications

    International Nuclear Information System (INIS)

    Manner, V W; Barker, B J; Sanders, V E; Laintz, K E; Scott, B L; Preston, D N; Sandstrom, M; Reardon, B L

    2014-01-01

    Metals are generally added to organic molecular explosives in a heterogeneous composite to improve overall heat and energy release. In order to avoid creating a mixture that can vary in homogeneity, energetic organic molecules can be directly bonded to high molecular weight metals, forming a single metal complex with Angstrom-scale separation between the metal and the explosive. To probe the relationship between the structural properties of metal complexes and explosive performance, a new series of energetic lanthanide complexes has been prepared using energetic ligands such as NTO (5-nitro-2,4-dihydro-1,2,4-triazole-3-one). These are the first examples of lanthanide NTO complexes where no water is coordinated to the metal, demonstrating novel control of the coordination environment. The complexes have been characterized by X-ray crystallography, NMR and IR spectroscopies, photoluminescence, and sensitivity testing. The structural and energetic properties are discussed in the context of enhanced blast effects and detection. Cheetah calculations have been performed to fine-tune physical properties, creating a systematic method for producing explosives with 'tailor made' characteristics. These new complexes will be benchmarks for further study in the field of metalized high explosives.

  1. Second School of Nuclear Energetics

    International Nuclear Information System (INIS)

    2009-01-01

    At 3-5 Nov 2009 Institute of Nuclear Energy POLATOM, Association of Polish Electrical Engineers (SEP) and Polish Nuclear Society have organized Second School of Nuclear Energetics. 165 participants have arrived from all Poland and represented both different central institutions (e.g. ministries) and local institutions (e.g. Office of Technical Inspection, The Voivodship Presidential Offices, several societies, consulting firms or energetic enterprises). Students from the Warsaw Technical University and Gdansk Technical University, as well as the PhD students from the Institute of Nuclear Chemistry and Technology (Warsaw) attended the School. 20 invited lectures presented by eminent Polish specialists concerned basic problems of nuclear energetics, nuclear fuel cycle and different problems of the NPP construction in Poland. [pl

  2. Solar Energetic Particle Studies with PAMELA

    Science.gov (United States)

    Bravar, U.; Christian, E. R.; deNolfo, Georgia; Ryan, J. M.; Stochaj, S.

    2011-01-01

    The origin of the high-energy solar energetic particles (SEPs) may conceivably be found in composition signatures that reflect the elemental abundances of the low corona and chromosphere vs. the high corona and solar wind. The presence of secondaries, such as neutrons and positrons, could indicate a low coronal origin of these particles. Velocity dispersion of different species and over a wide energy range can be used to determine energetic particle release times at the Sun. Together with multi-wavelength imaging, in- situ observations of a variety of species, and coverage over a wide energy range provide a critical tool in identifying the origin of SEPs, understanding the evolution of these events within the context of solar active regions, and constraining the acceleration mechanisms at play. The Payload for Antimatter Matter Exploration and Light-nuclei Astrophysics (PAMELA)instrument, successfully launched in 2006 and expected to remain operational until at least the beginning of 2012, measures energetic particles in the same energy range as ground-based neutron monitors, and lower energies as well. It thus bridges the gap between low energy in-situ observations and ground-based Ground Level Enhancements (GLE) observations. It can measure the charge (up to Z=6) and atomic number of the detected particles, and it can identify and measure positrons and detect neutrons-an unprecedented array of data channels that we can bring to bear on the origin of high-energy SEPs. We present prelimiary results on the for the 2006 December 13 solar flare and GLE and the 2011 March 21 solar flare, both registering proton and helium enhancements in PAMELA. Together with multi- spacecraft contextual data and modeling, we discuss the PAMELA results in the context of the different acceleration mechanisms at play.

  3. The Principle of Energetic Consistency

    Science.gov (United States)

    Cohn, Stephen E.

    2009-01-01

    A basic result in estimation theory is that the minimum variance estimate of the dynamical state, given the observations, is the conditional mean estimate. This result holds independently of the specifics of any dynamical or observation nonlinearity or stochasticity, requiring only that the probability density function of the state, conditioned on the observations, has two moments. For nonlinear dynamics that conserve a total energy, this general result implies the principle of energetic consistency: if the dynamical variables are taken to be the natural energy variables, then the sum of the total energy of the conditional mean and the trace of the conditional covariance matrix (the total variance) is constant between observations. Ensemble Kalman filtering methods are designed to approximate the evolution of the conditional mean and covariance matrix. For them the principle of energetic consistency holds independently of ensemble size, even with covariance localization. However, full Kalman filter experiments with advection dynamics have shown that a small amount of numerical dissipation can cause a large, state-dependent loss of total variance, to the detriment of filter performance. The principle of energetic consistency offers a simple way to test whether this spurious loss of variance limits ensemble filter performance in full-blown applications. The classical second-moment closure (third-moment discard) equations also satisfy the principle of energetic consistency, independently of the rank of the conditional covariance matrix. Low-rank approximation of these equations offers an energetically consistent, computationally viable alternative to ensemble filtering. Current formulations of long-window, weak-constraint, four-dimensional variational methods are designed to approximate the conditional mode rather than the conditional mean. Thus they neglect the nonlinear bias term in the second-moment closure equation for the conditional mean. The principle of

  4. Mechanically enforced bond dissociation reports synergistic influence of Mn2+ and Mg2+ on the interaction between integrin α7β1 and invasin

    DEFF Research Database (Denmark)

    Ligezowska, Agnieszka; Boye, Kristian; Eble, Johannes A.

    2011-01-01

    addition of these cations to the measurement buffer, we observe a pronounced increase in the force necessary to separate integrin and invasin coated beads. Both ions were found to work synergistically. With free invasin in the measurement buffer we furthermore observe that competitive blocking of binding...... sites overrides the increase in binding strength of individual beads. We show that this is due to a very strong dependence of bond affinity on divalent ions. Our study illustrates the importance of divalent ions for the regulation of force transmission by integrin ligand bonds on the molecular level...

  5. Energetic Materials Laboratory

    Science.gov (United States)

    2015-04-30

    University of Texas at El Paso 500 W. University Ave. Admin Bldg, room 209 El Paso , TX 79968 -0697 31-Jan-2015 ABSTRACT Number of Papers published in...Shafirovich Department of Mechanical Engineering The University of Texas at El Paso , El Paso , TX 79968 Objective The objective of this project was to...Co-PI), “HAN Based Advanced Hybrid Rocket Motor Technologies,” Missile Defense Agency, 36 months, $600,000, contract pending Pending: o E

  6. Bond strength of masonry

    NARCIS (Netherlands)

    Pluijm, van der R.; Vermeltfoort, A.Th.

    1992-01-01

    Bond strength is not a well defined property of masonry. Normally three types of bond strength can be distinguished: - tensile bond strength, - shear (and torsional) bond strength, - flexural bond strength. In this contribution the behaviour and strength of masonry in deformation controlled uniaxial

  7. Quantum mechanics models of the methanol dimer: O-H…O hydrogen bonds of ß-D-glucose moieties from crystallographic data.

    Science.gov (United States)

    In this study, a survey of the Cambridge Crystal Structure Database for all donor-acceptor interactions in ß-D-glucose moieties was performed to examine the similarities and differences among the different hydroxyl groups and ether oxygen atoms that participate in hydrogen bonds. Comparable behavior...

  8. Bond selective chemistry beyond the adiabatic approximation

    Energy Technology Data Exchange (ETDEWEB)

    Butler, L.J. [Univ. of Chicago, IL (United States)

    1993-12-01

    One of the most important challenges in chemistry is to develop predictive ability for the branching between energetically allowed chemical reaction pathways. Such predictive capability, coupled with a fundamental understanding of the important molecular interactions, is essential to the development and utilization of new fuels and the design of efficient combustion processes. Existing transition state and exact quantum theories successfully predict the branching between available product channels for systems in which each reaction coordinate can be adequately described by different paths along a single adiabatic potential energy surface. In particular, unimolecular dissociation following thermal, infrared multiphoton, or overtone excitation in the ground state yields a branching between energetically allowed product channels which can be successfully predicted by the application of statistical theories, i.e. the weakest bond breaks. (The predictions are particularly good for competing reactions in which when there is no saddle point along the reaction coordinates, as in simple bond fission reactions.) The predicted lack of bond selectivity results from the assumption of rapid internal vibrational energy redistribution and the implicit use of a single adiabatic Born-Oppenheimer potential energy surface for the reaction. However, the adiabatic approximation is not valid for the reaction of a wide variety of energetic materials and organic fuels; coupling between the electronic states of the reacting species play a a key role in determining the selectivity of the chemical reactions induced. The work described below investigated the central role played by coupling between electronic states in polyatomic molecules in determining the selective branching between energetically allowed fragmentation pathways in two key systems.

  9. Recent Advances in Adhesive Bonding - The Role of Biomolecules, Nanocompounds, and Bonding Strategies in Enhancing Resin Bonding to Dental Substrates.

    Science.gov (United States)

    Münchow, Eliseu A; Bottino, Marco C

    2017-09-01

    To present an overview on the main agents (i.e., biomolecules and nanocompounds) and/or strategies currently available to amplify or stabilize resin-dentin bonding. According to studies retrieved for full text reading (2014-2017), there are currently six major strategies available to overcome resin-dentin bond degradation: (i) use of collagen crosslinking agents, which may form stable covalent bonds with collagen fibrils, thus strengthening the hybrid layer; (ii) use of antioxidants, which may allow further polymerization reactions over time; (iii) use of protease inhibitors, which may inhibit or inactivate metalloproteinases; (iv) modification of the bonding procedure, which may be performed by using the ethanol wet-bonding technique or by applying an additional adhesive (hydrophobic) coating, thereby strengthening the hybrid layer; (v) laser treatment of the substrate prior to bonding, which may cause specific topographic changes in the surface of dental substrates, increasing bonding efficacy; and (vi) reinforcement of the resin matrix with inorganic fillers and/or remineralizing agents, which may positively enhance physico-mechanical properties of the hybrid layer. With the present review, we contributed to the better understanding of adhesion concepts and mechanisms of resin-dentin bond degradation, showing the current prospects available to solve that problematic. Also, adhesively-bonded restorations may be benefited by the use of some biomolecules, nanocompounds or alternative bonding strategies in order to minimize bond strength degradation.

  10. FE modeling of Cu wire bond process and reliability

    NARCIS (Netherlands)

    Yuan, C.A.; Weltevreden, E.R.; Akker, P. van den; Kregting, R.; Vreugd, J. de; Zhang, G.Q.

    2011-01-01

    Copper based wire bonding technology is widely accepted by electronic packaging industry due to the world-wide cost reduction actions (compared to gold wire bond). However, the mechanical characterization of copper wire differs from the gold wire; hence the new wire bond process setting and new bond

  11. About the wind energetics development

    International Nuclear Information System (INIS)

    Strebkov, D.S.; Kharitonov, V.P.; Murugov, V.P.; Sokol'skij, A.K.

    1996-01-01

    The review of wind power energetics state in USA, Europe, Russia is given. The data of EC on wind power plants production in different periods are presented. The directions of scientific-research works with the purpose of increasing the level of wind power industry of Russia corresponding to economics demands were elaborated. (author). 8 refs., 3 tabs

  12. Introduction to global energetic problems

    International Nuclear Information System (INIS)

    Gicquel, R.

    1992-01-01

    This book gives a view on global energetic problems and proposes a thorough economic analysis on principle aspects taken into account: energy supply, depending energy sources and available technologic channels, relationships between macro-economy and energy demand, new size of energy problems (environmental effects, overcosts of renewable energy sources, necessity of an high technologic development...). 38 refs

  13. Structure phenomena in the bond zone of explosively bonded plates

    International Nuclear Information System (INIS)

    Livne, Z.

    1979-12-01

    In the bond areas of couples of explosively bonded plates, there are often zones, generally designated as ''molten pockets'', which have undergone melting and solidification. The object of the present study was to investigate molten pockets, which have a decisive effect on bond quality. The experimental samples for the study were chosen in consideration of the mutual behaviour of the plates constituting the couples, according to their equilibrium phase diagrams. To facilitate the investigation, large plates were bonded under conditions that enabled to to obtain wavy bond zones that included relatively large molten pockets. To clarify the complex nature of molten pockets and their surroundings, a wide variety of methods were employed. It was found that the shape and composition of molten pockets largely depend upon the mechanism of formation of both the bond wave and the molten pockets. It was also found that the composition of molten pockets is not homogeneous, which is manifest in the modification of the composition of the pockets, the solidification morphology, the phases, which have been identified by X-ray diffraction, and the bond strenght and hardness. Moreover, the different solidification morphologies revealed by metallography were found to depend upon the types of plates bonded, the bonding conditions and the location of pockets in the wavy interface. For molten pockets, cooling rates of 10 4 to 10 5 (degC/sec) have been deduced from interdendritic spacing, and found to be in good agreement with calculations after a mathematical model. It seems that the fast cooling rates and the steep temperature gradients are at the origin of the particular solidification phenomena observed in molten pockets

  14. Electron energetics in the expanding solar wind via Helios observations

    Czech Academy of Sciences Publication Activity Database

    Štverák, Štěpán; Trávníček, Pavel M.; Hellinger, Petr

    2015-01-01

    Roč. 120, č. 10 (2015), s. 8177-8193 ISSN 2169-9380 R&D Projects: GA ČR GAP209/12/2041; GA ČR GA15-17490S Institutional support: RVO:67985815 Keywords : solar wind * electrons energetics * transport processes Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 3.318, year: 2015

  15. Spectroscopic and computational studies of cobalamin species with variable lower axial ligation: implications for the mechanism of Co-C bond activation by class I cobalamin-dependent isomerases.

    Science.gov (United States)

    Conrad, Karen S; Jordan, Christopher D; Brown, Kenneth L; Brunold, Thomas C

    2015-04-20

    5'-deoxyadenosylcobalamin (coenzyme B12, AdoCbl) serves as the cofactor for several enzymes that play important roles in fermentation and catabolism. All of these enzymes initiate catalysis by promoting homolytic cleavage of the cofactor's Co-C bond in response to substrate binding to their active sites. Despite considerable research efforts, the role of the lower axial ligand in facilitating Co-C bond homolysis remains incompletely understood. In the present study, we characterized several derivatives of AdoCbl and its one-electron reduced form, Co(II)Cbl, by using electronic absorption and magnetic circular dichroism spectroscopies. To complement our experimental data, we performed computations on these species, as well as additional Co(II)Cbl analogues. The geometries of all species investigated were optimized using a quantum mechanics/molecular mechanics method, and the optimized geometries were used to compute absorption spectra with time-dependent density functional theory. Collectively, our results indicate that a reduction in the basicity of the lower axial ligand causes changes to the cofactor's electronic structure in the Co(II) state that replicate the effects seen upon binding of Co(II)Cbl to Class I isomerases, which replace the lower axial dimethylbenzimidazole ligand of AdoCbl with a protein-derived histidine (His) residue. Such a reduction of the basicity of the His ligand in the enzyme active site may be achieved through proton uptake by the catalytic triad of conserved residues, DXHXGXK, during Co-C bond homolysis.

  16. Synthesis of a new energetic nitrate ester

    Energy Technology Data Exchange (ETDEWEB)

    Chavez, David E [Los Alamos National Laboratory

    2008-01-01

    Nitrate esters have been known as useful energetic materials since the discovery of nitroglycerin by Ascanio Sobrero in 1846. The development of methods to increase the safety and utility of nitroglycerin by Alfred Nobel led to the revolutionary improvement in the utility of nitroglycerin in explosive applications in the form of dynamite. Since then, many nitrate esters have been prepared and incorporated into military applications such as double-based propellants, detonators and as energetic plasticizers. Nitrate esters have also been shown to have vasodilatory effects in humans and thus have been studied and used for treatments of ailments such as angina. The mechanism of the biological response towards nitrate esters has been elucidated recently. Interestingly, many of the nitrate esters used for military purposes are liquids (ethylene glycol dinitrate, propylene glycol dinitrate, etc). Pentaerythritol tetranitrate (PETN) is one of the only solid nitrate esters, besides nitrocellulose, that is used in any application. Unfortunately, PETN melting point is above 100 {sup o}C, and thus must be pressed as a solid for detonator applications. A more practical material would be a melt-castable explosive, for potential simplification of manufacturing processes. Herein we describe the synthesis of a new energetic nitrate ester (1) that is a solid at ambient temperatures, has a melting point of 85-86 {sup o}C and has the highest density of any known nitrate ester composed only of carbon, hydrogen, nitrogen and oxygen. We also describe the chemical, thermal and sensitivity properties of 1 as well as some preliminary explosive performance data.

  17. Energetic consumption levels and human development indexes

    International Nuclear Information System (INIS)

    Boa Nova, Antonio Carlos

    1999-01-01

    The article overviews the energetic consumption levels and human development indexes. The human development indexes are described based on the United Nations Development Programme. A comparison between the energetic consumption levels and human development indexes is also presented

  18. Energetics study of West African dust haze

    International Nuclear Information System (INIS)

    Omotosho, J.B.

    1988-10-01

    The causes of the large and often persistent negative anomalies of equivalent potential temperature observed in the 900-700 hpa layer and which occurs in association with dust haze outbreaks over Kano in winter is investigated. Energetics results indicate that the primary mechanism for such anomalies is the horizontal transport of drier and, to a lesser extent, colder air at the upper levels by eddy motions, with consequent destabilization of the atmospheric boundary layer over the station. This is suggested as the mobilization mechanism responsible for raising dust from the surface over the Bilma/Faya-Largeau source region much further poleward. Temperature inversions were also found to be more pronounced during dust spells than in clear periods. (author). 18 refs, 6 figs, 2 tabs

  19. Adhesives for orthodontic bracket bonding

    Directory of Open Access Journals (Sweden)

    Déborah Daniella Diniz Fonseca

    2010-04-01

    Full Text Available The advent of acid etching, introduced by Buonocore in 1955, brought the possibility of bonding between the bracket base and enamel, contributing to more esthetic and conservative orthodontics. This direct bracket bonding technique has brought benefits such as reduced cost and time in performing the treatment, as well as making it easier to perform oral hygiene. The aim of this study was to conduct a survey of published studies on orthodontic bracket bonding to dental enamel. It was verified that resin composites and glass ionomer are the most studied and researched materials for this purpose. Resin-modified glass ionomer, with its biocompatibility, capacity of releasing fluoride and no need for acid etching on the tooth structure, has become increasingly popular among dentists. However, due to the esthetic and mechanical properties of light polymerizable resin composite, it continues to be one of the adhesives of choice in the bracket bonding technique and its use is widely disseminated.

  20. Atomistic mechanism of graphene growth on a SiC substrate: Large-scale molecular dynamics simulations based on a new charge-transfer bond-order type potential

    Science.gov (United States)

    Takamoto, So; Yamasaki, Takahiro; Nara, Jun; Ohno, Takahisa; Kaneta, Chioko; Hatano, Asuka; Izumi, Satoshi

    2018-03-01

    Thermal decomposition of silicon carbide is a promising approach for the fabrication of graphene. However, the atomistic growth mechanism of graphene remains unclear. This paper describes the development of a new charge-transfer interatomic potential. Carbon bonds with a wide variety of characteristics can be reproduced by the proposed vectorized bond-order term. A large-scale thermal decomposition simulation enables us to observe the continuous growth process of the multiring carbon structure. The annealing simulation reveals the atomistic process by which the multiring carbon structure is transformed to flat graphene involving only six-membered rings. Also, it is found that the surface atoms of the silicon carbide substrate enhance the homogeneous graphene formation.

  1. Understanding Bonds - Denmark

    DEFF Research Database (Denmark)

    Rimmer, Nina Røhr

    2016-01-01

    Undervisningsmateriale. A bond is a debt security, similar to an ”I Owe You document” (IOU). When you purchase a bond, you are lending money to a government, municipality, corporation, federal agency or other entity known as the issuer. In return for the loan, the issuer promises to pay you...... a specified rate of interest during the life of the bond and to repay the face value of the bond (the principal) when it “matures,” or comes due. Among the types of bonds you can choose from are: Government securities, municipal bonds, corporate bonds, mortgage and asset-backed securities, federal agency...... securities and foreign government bonds....

  2. Differences in volatile methyl siloxane (VMS) profiles in biogas from landfills and anaerobic digesters and energetics of VMS transformations

    Energy Technology Data Exchange (ETDEWEB)

    Tansel, Berrin, E-mail: tanselb@fiu.edu; Surita, Sharon C.

    2014-11-15

    Highlights: • In the digester gas, D4 and D5 comprised the 62% and 27% if siloxanes, respectively. • In landfill gas, the bulk of siloxanes were TMSOH (58%) followed by D4 (17%). • Methane utilization may be a possible mechanism for TMSOH formation in the landfills. • The geometric configurations of D4 and D5 molecules make them very stable. - Abstract: The objectives of this study were to compare the types and levels of volatile methyl siloxanes (VMS) present in biogas generated in the anaerobic digesters and landfills, evaluate the energetics of siloxane transformations under anaerobic conditions, compare the conditions in anaerobic digesters and municipal solid waste (MSW) landfills which result in differences in siloxane compositions. Biogas samples were collected at the South District Wastewater Treatment Plant and South Dade Landfill in Miami, Florida. In the digester gas, D4 and D5 comprised the bulk of total siloxanes (62% and 27%, respectively) whereas in the landfill gas, the bulk of siloxanes were trimethylsilanol (TMSOH) (58%) followed by D4 (17%). Presence of high levels of TMSOH in the landfill gas indicates that methane utilization may be a possible reaction mechanism for TMSOH formation. The free energy change for transformation of D5 and D4 to TMSOH either by hydrogen or methane utilization are thermodynamically favorable. Either hydrogen or methane should be present at relatively high concentrations for TMSOH formation which explains the high levels present in the landfill gas. The high bond energy and bond distance of the Si–O bond, in view of the atomic sizes of Si and O atoms, indicate that Si atoms can provide a barrier, making it difficult to break the Si–O bonds especially for molecules with specific geometric configurations such as D4 and D5 where oxygen atoms are positioned inside the frame formed by the large Si atoms which are surrounded by the methyl groups.

  3. Gas-Phase Energetics of Actinide Oxides: An Assessment of Neutral and Cationic Monoxides and Dioxides from Thorium to Curium

    Science.gov (United States)

    Marçalo, Joaquim; Gibson, John K.

    2009-09-01

    An assessment of the gas-phase energetics of neutral and singly and doubly charged cationic actinide monoxides and dioxides of thorium, protactinium, uranium, neptunium, plutonium, americium, and curium is presented. A consistent set of metal-oxygen bond dissociation enthalpies, ionization energies, and enthalpies of formation, including new or revised values, is proposed, mainly based on recent experimental data and on correlations with the electronic energetics of the atoms or cations and with condensed-phase thermochemistry.

  4. The location of energetic compartments affects energetic communication in cardiomyocytes

    Directory of Open Access Journals (Sweden)

    Rikke eBirkedal

    2014-09-01

    Full Text Available The heart relies on accurate regulation of mitochondrial energy supply to match energy demand. The main regulators are Ca2+ and feedback of ADP and Pi. Regulation via feedback has intrigued for decades. First, the heart exhibits a remarkable metabolic stability. Second, diffusion of ADP and other molecules is restricted specifically in heart and red muscle, where a fast feedback is needed the most. To explain the regulation by feedback, compartmentalization must be taken into account. Experiments and theoretical approaches suggest that cardiomyocyte energetic compartmentalization is elaborate with barriers obstructing diffusion in the cytosol and at the level of the mitochondrial outer membrane (MOM. A recent study suggests the barriers are organized in a lattice with dimensions in agreement with those of intracellular structures. Here, we discuss the possible location of these barriers. The more plausible scenario includes a barrier at the level of MOM. Much research has focused on how the permeability of MOM itself is regulated, and the importance of the creatine kinase system to facilitate energetic communication. We hypothesize that at least part of the diffusion restriction at the MOM level is not by MOM itself, but due to the close physical association between the sarcoplasmic reticulum (SR and mitochondria. This will explain why animals with a disabled creatine kinase system exhibit rather mild phenotype modifications. Mitochondria are hubs of energetics, but also ROS production and signaling. The close association between SR and mitochondria may form a diffusion barrier to ADP added outside a permeabilised cardiomyocyte. But in vivo, it is the structural basis for the mitochondrial-SR coupling that is crucial for the regulation of mitochondrial Ca2+-transients to regulate energetics, and for avoiding Ca2+-overload and irreversible opening of the mitochondrial permeability transition pore.

  5. SIMULATION OF ENERGETIC NEUTRAL ATOMS FROM SOLAR ENERGETIC PARTICLES

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Linghua [Institute of Space Physics and Applied Technology, Peking University, Beijing 100871 (China); Li, Gang [Department of Space Science and CSPAR, University of Alabama in Huntsville, Huntsville, AL 35899 (United States); Shih, Albert Y. [Solar Physics Laboratory, NASA Goddard Space Flight Center, Greenbelt, MD 20770 (United States); Lin, Robert P. [Space Sciences Laboratory, University of California, Berkeley, CA 94720-7450 (United States); Wimmer-Schweingruber, Robert F., E-mail: wanglhwang@gmail.com [Institut fuer Experimentelle und Angewandte Physik, University of Kiel, Leibnizstrasse 11, D-24118 Kiel (Germany)

    2014-10-01

    Energetic neutral atoms (ENAs) provide the only way to observe the acceleration site of coronal-mass-ejection-driven (CME-driven) shock-accelerated solar energetic particles (SEPs). In gradual SEP events, energetic protons can charge exchange with the ambient solar wind or interstellar neutrals to become ENAs. Assuming a CME-driven shock with a constant speed of 1800 km s{sup –1} and compression ratio of 3.5, propagating from 1.5 to 40 R{sub S} , we calculate the accelerated SEPs at 5-5000 keV and the resulting ENAs via various charge-exchange interactions. Taking into account the ENA losses in the interplanetary medium, we obtain the flux-time profiles of these solar ENAs reaching 1 AU. We find that the arriving ENAs at energies above ∼100 keV show a sharply peaked flux-time profile, mainly originating from the shock source below 5 R{sub S} , whereas the ENAs below ∼20 keV have a flat-top time profile, mostly originating from the source beyond 10 R{sub S} . Assuming the accelerated protons are effectively trapped downstream of the shock, we can reproduce the STEREO ENA fluence observations at ∼2-5 MeV/nucleon. We also estimate the flux of ENAs coming from the charge exchange of energetic storm protons, accelerated by the fast CME-driven shock near 1 AU, with interstellar hydrogen and helium. Our results suggest that appropriate instrumentation would be able to detect ENAs from SEPs and to even make ENA images of SEPs at energies above ∼10-20 keV.

  6. Feasibility investigations on a novel micro-manufacturing process for fabrication of fuel cell bipolar plates: Internal pressure-assisted embossing of micro-channels with in-die mechanical bonding

    Energy Technology Data Exchange (ETDEWEB)

    Koc, Muammer [NSF I/UCR Center for Precision Forming (CPF), Department of Mechanical Engineering, Virginia Commonwealth University (VCU), Richmond, VA (United States); Mahabunphachai, Sasawat [NSF I/UCR Center for Precision Forming (CPF), Department of Mechanical Engineering, Virginia Commonwealth University (VCU), Richmond, VA (United States); Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI (United States)

    2007-10-25

    In this paper, we present the results of our studies on conceptual design and feasibility experiments towards development of a novel hybrid manufacturing process to fabricate fuel cell bipolar plates that consists of multi-array micro-channels on a large surface area. The premises of this hybrid micro-manufacturing process stem from the use of an internal pressure-assisted embossing process (cold or warm) combined with mechanical bonding of double bipolar plates in a single-die and single-step operation. Such combined use of hydraulic and mechanical forming forces and in-process bonding will (a) enable integrated forming of micro-channels on both surfaces (as anode and cathode flow fields) and at the middle (as cooling channels), (b) reduce the process steps, (c) reduce variation in dimensional tolerances and surface finish, (d) increase the product quality, (e) increase the performance of fuel cell by optimizing flow-field designs and ensuring consistent contact resistance, and (f) reduce the overall stack cost. This paper explains two experimental investigations that were performed to characterize and evaluate the feasibility of the conceptualized manufacturing process. The first investigation involved hydroforming of micro-channels using thin sheet metals of SS304 with a thickness of 51 {mu}m. The width of the channels ranged from 0.46 to 1.33 mm and the height range was between 0.15 and 0.98 mm. Our feasibility experiments resulted in that different aspect ratios of micro-channels could be fabricated using internal pressure in a controllable manner although there is a limit to very sharp channel shapes (i.e., high aspect ratios with narrow channels). The second investigation was on the feasibility of mechanical bonding of thin sheet metal blanks. The effects of different process and material variables on the bond quality were studied. Successful bonding of various metal blanks (Ni201, Al3003, and SS304) was obtained. The experimental results from both

  7. Synthesis and evaluation of energetic materials

    Science.gov (United States)

    Santhosh, G.

    Over the years new generations of propellants and explosives are being developed. High performance and pollution prevention issues have become the subject of interest in recent years. Desired properties of these materials are a halogen-free, nitrogen and oxygen rich molecular composition with high density and a positive heat of formation. The dinitramide anion is a new oxy anion of nitrogen and forms salts with variety of metal, organic and inorganic cations. Particular interest is in ammonium dinitramide (ADN, NH4N(NO 2)2) which is a potentially useful energetic oxidizer. ADN is considered as one of the most promising substitutes for ammonium perchlorate (AP, NH4ClO4) in currently used composite propellants. It is unique among energetic materials in that it has no carbon or chlorine; its combustion products are not detrimental to the atmosphere. Unquestionable advantage of ADN over AP is the significant improvement in the performance of solid rocket motors by 5-15%. The present thesis is centered on the experimental results along with discussion of some of the most pertinent aspects related to the synthesis and characterization of few dinitramide salts. The chemistry, mechanism and kinetics of the formation of dinitramide salts by nitration of deactivated amines are investigated. The evaluation of the thermal and spectral properties along with the adsorption and thermal decomposition characteristics of the dinitramide salts are also explored in this thesis.

  8. Molecular dynamics simulation for the influence of incident angles of energetic carbon atoms on the structure and properties of diamond-like carbon films

    International Nuclear Information System (INIS)

    Li, Xiaowei; Ke, Peiling; Lee, Kwang-Ryeol; Wang, Aiying

    2014-01-01

    The influence of incident angles of energetic carbon atoms (0–60°) on the structure and properties of diamond-like carbon (DLC) films was investigated by the molecular dynamics simulation using a Tersoff interatomic potential. The present simulation revealed that as the incident angles increased from 0 to 60°, the surface roughness of DLC films increased and the more porous structure was generated. Along the growth direction of DLC films, the whole system could be divided into four regions including substrate region, transition region, stable region and surface region except the case at the incident angle of 60°. When the incident angle was 45°, the residual stress was significantly reduced by 12% with little deterioration of mechanical behavior. The further structure analysis using both the bond angles and bond length distributions indicated that the compressive stress reduction mainly resulted from the relaxation of highly distorted C–C bond length. - Highlights: • The dependence of films properties on different incident angles was investigated. • The change of incident angles reduced the stress without obvious damage of density. • The stress reduction attributed to the relaxation of highly distorted bond length

  9. Very energetic photons at HERA

    International Nuclear Information System (INIS)

    Bawa, A.C.; Krawczyk, M.

    1991-01-01

    We show that every energetic photons in the backward direction can be produced in deep inelastic Compton scattering at HERA. Assuming a fixed energy of 9 GeV for the initial photons and 820 GeV for the protons a high rate is found for the production of final photons with a transverse momentum equal to 5 GeV/c and energy between 40 GeV and 300 GeV. These energetic photons arise mainly from the scattering of the soft gluonic constituents of the initial photon with quarks from the proton. They are produced in the backward direction in coincidence with a photon beam jet of energy ∝ 9 GeV in the forward direction. (orig.)

  10. Mechatronic modeling and simulation using bond graphs

    CERN Document Server

    Das, Shuvra

    2009-01-01

    Introduction to Mechatronics and System ModelingWhat Is Mechatronics?What Is a System and Why Model Systems?Mathematical Modeling Techniques Used in PracticeSoftwareBond Graphs: What Are They?Engineering SystemsPortsGeneralized VariablesBond GraphsBasic Components in SystemsA Brief Note about Bond Graph Power DirectionsSummary of Bond Direction RulesDrawing Bond Graphs for Simple Systems: Electrical and MechanicalSimplification Rules for Junction StructureDrawing Bond Graphs for Electrical SystemsDrawing Bond Graphs for Mechanical SystemsCausalityDrawing Bond Graphs for Hydraulic and Electronic Components and SystemsSome Basic Properties and Concepts for FluidsBond Graph Model of Hydraulic SystemsElectronic SystemsDeriving System Equations from Bond GraphsSystem VariablesDeriving System EquationsTackling Differential CausalityAlgebraic LoopsSolution of Model Equations and Their InterpretationZeroth Order SystemsFirst Order SystemsSecond Order SystemTransfer Functions and Frequency ResponsesNumerical Solution ...

  11. Progress in cold roll bonding of metals

    International Nuclear Information System (INIS)

    Li Long; Nagai, Kotobu; Yin Fuxing

    2008-01-01

    Layered composite materials have become an increasingly interesting topic in industrial development. Cold roll bonding (CRB), as a solid phase method of bonding same or different metals by rolling at room temperature, has been widely used in manufacturing large layered composite sheets and foils. In this paper, we provide a brief overview of a technology using layered composite materials produced by CRB and discuss the suitability of this technology in the fabrication of layered composite materials. The effects of process parameters on bonding, mainly including process and surface preparation conditions, have been analyzed. Bonding between two sheets can be realized when deformation reduction reaches a threshold value. However, it is essential to remove surface contamination layers to produce a satisfactory bond in CRB. It has been suggested that the degreasing and then scratch brushing of surfaces create a strong bonding between the layers. Bonding mechanisms, in which the film theory is expressed as the major mechanism in CRB, as well as bonding theoretical models, have also been reviewed. It has also been showed that it is easy for fcc structure metals to bond compared with bcc and hcp structure metals. In addition, hardness on bonding same metals plays an important part in CRB. Applications of composites produced by CRB in industrial fields are briefly reviewed and possible developments of CRB in the future are also described. Corrections were made to the abstract and conclusion of this article on 18 June 2008. The corrected electronic version is identical to the print version. (topical review)

  12. Life cycles of energetic systems

    International Nuclear Information System (INIS)

    Adnot, Jerome; Marchio, Dominique; Riviere, Philippe; Duplessis, B.; Rabl, A.; Glachant, M.; Aggeri, F.; Benoist, A.; Teulon, H.; Daude, J.

    2012-01-01

    This collective publication aims at being a course for students in engineering of energetic systems, i.e. at learning how to decide to accept or discard a project, to select the most efficient system, to select the optimal system, to select the optimal combination of systems, and to classify independent systems. Thus, it presents methods to analyse system life cycle from an energetic, economic and environmental point of view, describes how to develop an approach to the eco-design of an energy consuming product, how to understand the importance of hypotheses behind abundant and often contradicting publicised results, and to be able to criticise or to put in perspective one's own analysis. The first chapters thus recall some aspects of economic calculation, introduce the assessment of investment and exploitation costs of energetic systems, describe how to assess and internalise environmental costs, present the territorial carbon assessment, discuss the use of the life cycle assessment, and address the issue of environmental management at a product scale. The second part proposes various case studies: an optimal fleet of thermal production of electric power, the eco-design of a refrigerator, the economic and environmental assessment of wind farms

  13. Energetic charged particles above thunderclouds

    International Nuclear Information System (INIS)

    Fullekrug, Martin; Diver, Declan; Pincon, Jean-Louis; Renard, Jean-Baptiste; Phelps, Alan D.R.; Bourdon, Anne; Helling, Christiane; Blanc, Elisabeth; Honary, Farideh; Kosch, Mike; Harrison, Giles; Sauvaud, Jean-Andre; Lester, Mark; Rycroft, Michael; Kosch, Mike; Horne, Richard B.; Soula, Serge; Gaffet, Stephane

    2013-01-01

    The French government has committed to launch the satellite TARANIS to study transient coupling processes between the Earth's atmosphere and near-Earth space. The prime objective of TARANIS is to detect energetic charged particles and hard radiation emanating from thunderclouds. The British Nobel prize winner C. T. R. Wilson predicted lightning discharges from the top of thunderclouds into space almost a century ago. However, new experiments have only recently confirmed energetic discharge processes which transfer energy from the top of thunderclouds into the upper atmosphere and near-Earth space; they are now denoted as transient luminous events, terrestrial gamma-ray flashes and relativistic electron beams. This meeting report builds on the current state of scientific knowledge on the physics of plasmas in the laboratory and naturally occurring plasmas in the Earth's atmosphere to propose areas of future research. The report specifically reflects presentations delivered by the members of a novel Franco-British collaboration during a meeting at the French Embassy in London held in November 2011. The scientific subjects of the report tackle ionization processes leading to electrical discharge processes, observations of transient luminous events, electromagnetic emissions, energetic charged particles and their impact on the Earth's atmosphere. The importance of future research in this area for science and society, and towards spacecraft protection, is emphasized. (authors)

  14. On the Dehydrocoupling of Alkenylacetylenes Mediated by Various Samarocene Complexes: A Charming Story of Metal Cooperativity Revealing a Novel Dual Metal σ-Bond Metathesis Type of Mechanism (DM|σ-BM

    Directory of Open Access Journals (Sweden)

    Christos E. Kefalidis

    2015-12-01

    Full Text Available The prevailing reductive chemistry of Sm(II has been accessed and explored mostly by the use of samarocene precursors. The highly reducing character of these congeners, along with their Lewis acidity and predominantly ionic bonding, allows for the relatively facile activation of C–H bonds, as well as peculiar transformations of unsaturated substrates (e.g., C–C couplings. Among other important C–C coupling reactions, the reaction of phenylacetylene with different mono- or bimetallic samarocene complexes affords trienediyl complexes of the type {[(C5Me52Sm]2(µ-η2:η2-PhC4Ph}. In contrast, when t-butylacetylene is used, uncoupled monomers of the type (C5Me52Sm(C≡C–tBu were obtained. Although this type of reactivity may appear to be simple, the mechanism underlying these transformations is complex. This conclusion is drawn from the density functional theory (DFT mechanistic studies presented herein. The operating mechanistic paths consist of: (i the oxidation of each samarium center and the concomitant double reduction of the alkyne to afford a binuclear intermediate; (ii the C–H scission of the acetylinic bond that lies in between the two metals; (iii a dual metal σ-bond metathesis (DM|σ-SBM process that releases H2; and eventually (iv the C–C coupling of the two bridged μ-alkynides to give the final bimetallic trienediyl complexes. For the latter mechanistic route, the experimentally used phenylacetylene was considered first as well as the aliphatic hex-1-yne. More interestingly, we shed light into the formation of the mono(alkynide complex, being the final experimental product of the reaction with t-butylacetylene.

  15. Large-Scale Reactive Atomistic Simulation of Shock-induced Initiation Processes in Energetic Materials

    Science.gov (United States)

    Thompson, Aidan

    2013-06-01

    Initiation in energetic materials is fundamentally dependent on the interaction between a host of complex chemical and mechanical processes, occurring on scales ranging from intramolecular vibrations through molecular crystal plasticity up to hydrodynamic phenomena at the mesoscale. A variety of methods (e.g. quantum electronic structure methods (QM), non-reactive classical molecular dynamics (MD), mesoscopic continuum mechanics) exist to study processes occurring on each of these scales in isolation, but cannot describe how these processes interact with each other. In contrast, the ReaxFF reactive force field, implemented in the LAMMPS parallel MD code, allows us to routinely perform multimillion-atom reactive MD simulations of shock-induced initiation in a variety of energetic materials. This is done either by explicitly driving a shock-wave through the structure (NEMD) or by imposing thermodynamic constraints on the collective dynamics of the simulation cell e.g. using the Multiscale Shock Technique (MSST). These MD simulations allow us to directly observe how energy is transferred from the shockwave into other processes, including intramolecular vibrational modes, plastic deformation of the crystal, and hydrodynamic jetting at interfaces. These processes in turn cause thermal excitation of chemical bonds leading to initial chemical reactions, and ultimately to exothermic formation of product species. Results will be presented on the application of this approach to several important energetic materials, including pentaerythritol tetranitrate (PETN) and ammonium nitrate/fuel oil (ANFO). In both cases, we validate the ReaxFF parameterizations against QM and experimental data. For PETN, we observe initiation occurring via different chemical pathways, depending on the shock direction. For PETN containing spherical voids, we observe enhanced sensitivity due to jetting, void collapse, and hotspot formation, with sensitivity increasing with void size. For ANFO, we

  16. Welding, Bonding and Fastening, 1984

    Science.gov (United States)

    Buckley, J. D. (Editor); Stein, B. A. (Editor)

    1985-01-01

    A compilation of papers presented in a joint NASA, American Society for Metals, The George Washington University, American Welding Soceity, and Society of Manufacturing Engineers conference on Welding, Bonding, and Fastening at Langley Research Center, Hampton, VA, on October 23 to 25, 1984 is given. Papers were presented on technology developed in current research programs relevant to welding, bonding, and fastening of structural materials required in fabricating structures and mechanical systems used in the aerospace, hydrospace, and automotive industries. Topics covered in the conference included equipment, hardware and materials used when welding, brazing, and soldering, mechanical fastening, explosive welding, use of unique selected joining techniques, adhesives bonding, and nondestructive evaluation. A concept of the factory of the future was presented, followed by advanced welding techniques, automated equipment for welding, welding in a cryogenic atmosphere, blind fastening, stress corrosion resistant fasteners, fastening equipment, explosive welding of different configurations and materials, solid-state bonding, electron beam welding, new adhesives, effects of cryogenics on adhesives, and new techniques and equipment for adhesive bonding.

  17. Enhancing Reactivity in Structural Energetic Materials

    Science.gov (United States)

    Glumac, Nick

    2017-06-01

    In many structural energetic materials, only a small fraction of the metal oxidizes, and yet this provides a significant boost in the overall energy release of the system. Different methodologies to enhance this reactivity include alloying and geometric modifications of microstructure of the reactive material (RM). In this presentation, we present the results of several years of systematic study of both chemical (alloy) and mechanical (geometry) effects on reactivity for systems with typical charge to case mass ratios. Alloys of aluminum with magnesium and lithium are considered, as these are common alloys in aerospace applications. In terms of geometric modifications, we consider surface texturing, inclusion of dense additives, and inclusion of voids. In all modifications, a measurable influence on output is observed, and this influence is related to the fragment size distribution measured from the observed residue. Support from DTRA is gratefully acknowledged.

  18. Towards an energetic theory of brittle fracture

    International Nuclear Information System (INIS)

    Francfort, G.; Marigo, J.J.

    2002-01-01

    The drawbacks of the classical theory of brittle fracture, based on Griffith's criterion, - a notion of critical energy release rate -, and a fracture toughness k, are numerous (think for instance the issue of crack initiation) and penalize its validity as a good model. Are all attempts at building a macroscopic theory of fracture doomed? The variety and complexity of micro-mechanical phenomena would suggest that this is indeed the case. We believe however that structural effects still preside over fracture and consequently propose to modify slightly Griffith theory without altering its fundamental components so that it becomes amenable to the widest range of situations. The examples presented here will demonstrate that a revisited energetic framework is a sound basis for a theory which can be used at the engineering level and which reconciles seemingly contradictory viewpoints. (authors)

  19. Effect of strain path on microstructure, deformation texture and mechanical properties of nano/ultrafine grained AA1050 processed by accumulative roll bonding (ARB)

    Energy Technology Data Exchange (ETDEWEB)

    Naseri, M.; Reihanian, M. [Department of Materials Science and Engineering, Faculty of Engineering, Shahid Chamran University of Ahvaz, Ahvaz (Iran, Islamic Republic of); Borhani, E., E-mail: e.borhani@semnan.ac.ir [Department of Nano Technology, Nano Materials Group, Semnan University, Semnan (Iran, Islamic Republic of)

    2016-09-15

    Commercial pure Al sheets were severe plastically deformed at room temperature by accumulative roll bonding (ARB) and cross accumulative roll bonding (CARB). Change in strain path was imposed during CARB by rotating the sheets with 90° around the normal direction axis between each cycle. Microstructural evolution of processed sheets was studied by electron back scattered diffraction (EBSD) analysis and revealed that nano/ultrafine grains (NG/UFG) with the average grain size of 380 nm and 155 nm were formed by both processing routes after eight cycles, respectively. The fraction of high angle grain boundaries and mean misorientation angle of the boundaries in the CARB were 49% and 40.20°, respectively, in comparison to that of ARB sample (41% and 37.37°). Deformation texture evolution demonstrated that the change in strain path leads to the formation of strong orientation along the β-fiber. The major texture components for ARB specimens were Brass {011}<211> and S {123}<634> while those for CARB were Brass {011}<211> and Goss {011}<100>. The CARB processed specimen exhibited the tensile strength, microhardness and elongation of about 230 MPa, 92 HV and 13% compared with ARB sample (180 MPa, 80 HV and 10.5%) after eight cycles. Scanning electron microscopy (SEM) observations of tensile fracture surface of specimens revealed ductile type fracture.

  20. Alkyl Radicals as Hydrogen Bond Acceptors: Computational Evidence

    DEFF Research Database (Denmark)

    Hammerum, Steen

    2009-01-01

    Spectroscopic, energetic and structural information obtained by DFT and G3-type computational studies demonstrates that charged proton donors can form moderately strong hydrogen bonds to simple alkyl radicals. The presence of these bonds stabilizes the adducts and modifies their structure......, and gives rise to pronounced shifts of IR stretching frequencies and to increased absorption intensities. The hydrogen bond acceptor properties of alkyl radicals equal those of many conventional acceptors, e.g., the bond length changes and IR red-shifts suggest that tert-butyl radicals are slightly better...... acceptors than formaldehyde molecules, while propyl radicals are as good as H2O. The hydrogen bond strength appears to depend on the proton affinity of the proton donor and on the ionization energy of the acceptor alkyl radical, not on the donor-acceptor proton affinity difference, reflecting...

  1. Fusion bonding of silicon nitride surfaces

    DEFF Research Database (Denmark)

    Reck, Kasper; Østergaard, Christian; Thomsen, Erik Vilain

    2011-01-01

    While silicon nitride surfaces are widely used in many micro electrical mechanical system devices, e.g. for chemical passivation, electrical isolation or environmental protection, studies on fusion bonding of two silicon nitride surfaces (Si3N4–Si3N4 bonding) are very few and highly application...

  2. Thermal effects on the mechanical properties of SiC fiber reinforced reaction bonded silicon nitride matrix (SiC/RBSN) composites

    Science.gov (United States)

    Bhatt, R. T.; Phillips, R. E.

    1988-01-01

    The elevated temperature four-point flexural strength and the room temperature tensile and flexural strength properties after thermal shock were measured for ceramic composites consisting of 30 vol pct uniaxially aligned 142 micron diameter SiC fibers in a reaction bonded Si3N4 matrix. The elevated temperature strengths were measured after 15 min of exposure in air at temperatures to 1400 C. Thermal shock treatment was accomplished by heating the composite in air for 15 min at temperatures to 1200 C and then quenching in water at 25 C. The results indicate no significant loss in strength properties either at temperature or after thermal shock when compared with the strength data for composites in the as-fabricated condition.

  3. Towards a unified description of the hydrogen bond network of liquid water: A dynamics based approach

    International Nuclear Information System (INIS)

    Ozkanlar, Abdullah; Zhou, Tiecheng; Clark, Aurora E.

    2014-01-01

    The definition of a hydrogen bond (H-bond) is intimately related to the topological and dynamic properties of the hydrogen bond network within liquid water. The development of a universal H-bond definition for water is an active area of research as it would remove many ambiguities in the network properties that derive from the fixed definition employed to assign whether a water dimer is hydrogen bonded. This work investigates the impact that an electronic-structure based definition, an energetic, and a geometric definition of the H-bond has upon both topological and dynamic network behavior of simulated water. In each definition, the use of a cutoff (either geometric or energetic) to assign the presence of a H-bond leads to the formation of transiently bonded or broken dimers, which have been quantified within the simulation data. The relative concentration of transient species, and their duration, results in two of the three definitions sharing similarities in either topological or dynamic features (H-bond distribution, H-bond lifetime, etc.), however no two definitions exhibit similar behavior for both classes of network properties. In fact, two networks with similar local network topology (as indicated by similar average H-bonds) can have dramatically different global network topology (as indicated by the defect state distributions) and altered H-bond lifetimes. A dynamics based correction scheme is then used to remove artificially transient H-bonds and to repair artificially broken bonds within the network such that the corrected network exhibits the same structural and dynamic properties for two H-bond definitions (the properties of the third definition being significantly improved). The algorithm described represents a significant step forward in the development of a unified hydrogen bond network whose properties are independent of the original hydrogen bond definition that is employed

  4. Transient Liquid Phase Bonding of Cu-Cr-Zr-Ti Alloy Using Ni and Mn Coatings: Microstructural Evolution and Mechanical Properties

    Science.gov (United States)

    Venkateswaran, T.; Ravi, K. R.; Sivakumar, D.; Pant, Bhanu; Janaki Ram, G. D.

    2017-08-01

    High-strength copper alloys are used extensively in the regenerative cooling parts of aerospace structures. Transient liquid phase (TLP) bonding of a Cu-Cr-Zr-Ti alloy was attempted in the present study using thin layers of elemental Ni and Mn coatings applied by electroplating. One of the base metals was given a Ni coating of 4 µm followed by a Mn coating of 15 µm, while the other base metal was given only the Ni coating (4 µm). The bonding cycle consisted of the following: TLP stage—heating to 1030 °C and holding for 15 min; homogenization stage—furnace cooling to 880 °C and holding for 2 h followed by argon quenching to room temperature. Detailed microscopy and electron probe microanalysis analysis of the brazed joints were carried out. The braze metal was found to undergo isothermal solidification within the 15 min of holding time at 1030 °C. At the end of TLP stage, the braze metal showed a composition of Cu-17Ni-9Mn (wt.%) at the center of the joint with a steep gradient in Ni and Mn concentrations from the center of the braze metal to the base metal interfaces. After holding for 2 h at 880 °C (homogenization stage), the compositional gradients were found to flatten significantly and the braze metal was found to develop a homogeneous composition of Cu-11Ni-7Mn (wt.%) at the center of the joint. In lap-shear tests, failures were always found to occur in the base metal away from the brazed region. The copper alloy base metal was found to undergo significant grain coarsening due to high-temperature exposure during brazing and, consequently, suffer considerable reduction in yield strength.

  5. Energetics of the built environment

    Energy Technology Data Exchange (ETDEWEB)

    Yeang, K

    1974-07-01

    Energetics, the study of energy transformations within ecosystems, provide a useful framework for examining the relationships between the built environment (a manmade ecosystem) and the natural environment. Values are provided for using energy indices in modeling, comparing design alternatives, improving designed systems, conserving nonrenewable resources, comparing impacts, and studying energy utilization patterns as a whole. The accounting of the energy cost of a proposed project would provide additional criteria for evaluating the impact of human developments on the natural environment. (3 diagrams, 12 tables)

  6. Energetic particles in the heliosphere

    CERN Document Server

    Simnett, George M

    2017-01-01

    This monograph traces the development of our understanding of how and where energetic particles are accelerated in the heliosphere and how they may reach the Earth. Detailed data sets are presented which address these topics. The bulk of the observations are from spacecraft in or near the ecliptic plane. It is timely to present this subject now that Voyager-1 has entered the true interstellar medium. Since it seems unlikely that there will be a follow-on to the Voyager programme any time soon, the data we already have regarding the outer heliosphere are not going to be enhanced for at least 40 years.

  7. Thermal-spectrum recriticality energetics

    International Nuclear Information System (INIS)

    Schwinkendorf, K.N.

    1993-12-01

    Large computer codes have been created in the past to predict the energy release in hypothetical core disruptive accidents (CDA), postulated to occur in liquid metal reactors (LMR). These codes, such as SIMMER, are highly specific to LMR designs. More recent attention has focused on thermal-spectrum criticality accidents, such as for fuel storage basins and waste tanks containing fissile material. This paper resents results from recent one-dimensional kinetics simulations, performed for a recriticality accident in a thermal spectrum. Reactivity insertion rates generally are smaller than in LMR CDAs, and the energetics generally are more benign. Parametric variation of input was performed, including reactivity insertion and initial temperature

  8. Active interrogation using energetic protons

    International Nuclear Information System (INIS)

    Morris, Christopher L.; Chung, Kiwhan; Greene, Steven J.; Hogan, Gary E.; Makela, Mark; Mariam, Fesseha; Milner, Edward C.; Murray, Matthew; Saunders, Alexander; Spaulding, Randy; Wang, Zhehui; Waters, Laurie; Wysocki, Frederick

    2010-01-01

    Energetic proton beams provide an attractive alternative when compared to electromagnetic and neutron beams for active interrogation of nuclear threats because they have large fission cross sections, long mean free paths and high penetration, and they can be manipulated with magnetic optics. We have measured time-dependent cross sections and neutron yields for delayed neutrons and gamma rays using 800 MeV and 4 GeV proton beams with a set of bare and shielded targets. The results show significant signals from both unshielded and shielded nuclear materials. Measurements of neutron energies yield suggest a signature unique to fissile material. Results are presented in this paper.

  9. Structural energetics of noble metals

    International Nuclear Information System (INIS)

    Mujibur Rahman, S.M.

    1982-06-01

    Structural energetics of the noble metals, namely Cu, Ag, and Au are investigated by employing a single-parameter pseudopotential. The calculations show that the lowest energy for all of these metals corresponds to FCC - their observed crystal structure. The one-electron contribution to the free energy is found to dominate the structural prediction for these metals. The present investigation strongly emphasizes that the effects due to band hybridization and core-core exchange play a significant role on the structural stability of the noble metals. (author)

  10. Theoretical investigation of compounds with triple bonds

    International Nuclear Information System (INIS)

    Devarajan, Deepa

    2011-01-01

    In this thesis, compounds with potential triple-bonding character involving the heavier main-group elements, Group 4 transition metals, and the actinides uranium and thorium were studied by using molecular quantum mechanics. The triple bonds are described in terms of the individual orbital contributions (σ, π parallel , and π perpendicular to ), involving electron-sharing covalent or donor-acceptor interactions between the orbitals of two atoms or fragments. Energy decomposition, natural bond orbital, and atoms in molecules analyses were used for the bonding analysis of the triple bonds. The results of this thesis suggest that the triple-bonding character between the heavier elements of the periodic table is important and worth further study and exploration.

  11. Atypical energetic particle events observed prior energetic particle enhancements associated with corotating interaction regions

    Science.gov (United States)

    Khabarova, Olga; Malandraki, Olga; Zank, Gary; Jackson, Bernard; Bisi, Mario; Desai, Mihir; Li, Gang; le Roux, Jakobus; Yu, Hsiu-Shan

    2017-04-01

    Recent studies of mechanisms of particle acceleration in the heliosphere have revealed the importance of the comprehensive analysis of stream-stream interactions as well as the heliospheric current sheet (HCS) - stream interactions that often occur in the solar wind, producing huge magnetic cavities bounded by strong current sheets. Such cavities are usually filled with small-scale magnetic islands that trap and re-accelerate energetic particles (Zank et al. ApJ, 2014, 2015; le Roux et al. ApJ, 2015, 2016; Khabarova et al. ApJ, 2015, 2016). Crossings of these regions are associated with unusual variations in the energetic particle flux up to several MeV/nuc near the Earth's orbit. These energetic particle flux enhancements called "atypical energetic particle events" (AEPEs) are not associated with standard mechanisms of particle acceleration. The analysis of multi-spacecraft measurements of energetic particle flux, plasma and the interplanetary magnetic field shows that AEPEs have a local origin as they are observed by different spacecraft with a time delay corresponding to the solar wind propagation from one spacecraft to another, which is a signature of local particle acceleration in the region embedded in expanding and rotating background solar wind. AEPEs are often observed before the arrival of corotating interaction regions (CIRs) or stream interaction regions (SIRs) to the Earth's orbit. When fast solar wind streams catch up with slow solar wind, SIRs of compressed heated plasma or more regular CIRs are created at the leading edge of the high-speed stream. Since coronal holes are often long-lived structures, the same CIR re-appears often for several consecutive solar rotations. At low heliographic latitudes, such CIRs are typically bounded by forward and reverse waves on their leading and trailing edges, respectively, that steepen into shocks at heliocentric distances beyond 1 AU. Energetic ion increases have been frequently observed in association with CIR

  12. Energetics in a model of prebiotic evolution

    Science.gov (United States)

    Intoy, B. F.; Halley, J. W.

    2017-12-01

    Previously we reported [A. Wynveen et al., Phys. Rev. E 89, 022725 (2014), 10.1103/PhysRevE.89.022725] that requiring that the systems regarded as lifelike be out of chemical equilibrium in a model of abstracted polymers undergoing ligation and scission first introduced by Kauffman [S. A. Kauffman, The Origins of Order (Oxford University Press, New York, 1993), Chap. 7] implied that lifelike systems were most probable when the reaction network was sparse. The model was entirely statistical and took no account of the bond energies or other energetic constraints. Here we report results of an extension of the model to include effects of a finite bonding energy in the model. We studied two conditions: (1) A food set is continuously replenished and the total polymer population is constrained but the system is otherwise isolated and (2) in addition to the constraints in (1) the system is in contact with a finite-temperature heat bath. In each case, detailed balance in the dynamics is guaranteed during the computations by continuous recomputation of a temperature [in case (1)] and of the chemical potential (in both cases) toward which the system is driven by the dynamics. In the isolated case, the probability of reaching a metastable nonequilibrium state in this model depends significantly on the composition of the food set, and the nonequilibrium states satisfying lifelike condition turn out to be at energies and particle numbers consistent with an equilibrium state at high negative temperature. As a function of the sparseness of the reaction network, the lifelike probability is nonmonotonic, as in our previous model, but the maximum probability occurs when the network is less sparse. In the case of contact with a thermal bath at a positive ambient temperature, we identify two types of metastable nonequilibrium states, termed locally and thermally alive, and locally dead and thermally alive, and evaluate their likelihood of appearance, finding maxima at an optimal

  13. Functional chiral hydrogen-bonded assemblies

    NARCIS (Netherlands)

    Mateos timoneda, Miguel

    2005-01-01

    In this thesis different aspects of functional hydrogen-bonded (double and tetrarosette) assemblies are described. The functions were inspired by naturally occurring mechanisms such as molecular recognition, supramolecular chirality and its origin, and biostrategies for the correct folding of

  14. Energetic Techniques For Planetary Defense

    Science.gov (United States)

    Barbee, B.; Bambacus, M.; Bruck Syal, M.; Greenaugh, K. C.; Leung, R. Y.; Plesko, C. S.

    2017-12-01

    Near-Earth Objects (NEOs) are asteroids and comets whose heliocentric orbits tend to approach or cross Earth's heliocentric orbit. NEOs of various sizes periodically collide with Earth, and efforts are currently underway to discover, track, and characterize NEOs so that those on Earth-impacting trajectories are discovered far enough in advance that we would have opportunities to deflect or destroy them prior to Earth impact, if warranted. We will describe current efforts by the National Aeronautics and Space Administration (NASA) and the National Nuclear Security Administration (NNSA) to assess options for energetic methods of deflecting or destroying hazardous NEOs. These methods include kinetic impactors, which are spacecraft designed to collide with an NEO and thereby alter the NEO's trajectory, and nuclear engineering devices, which are used to rapidly vaporize a layer of NEO surface material. Depending on the amount of energy imparted, this can result in either deflection of the NEO via alteration of its trajectory, or robust disruption of the NEO and dispersal of the remaining fragments. We have studied the efficacies and limitations of these techniques in simulations, and have combined the techniques with corresponding spacecraft designs and mission designs. From those results we have generalized planetary defense mission design strategies and drawn conclusions that are applicable to a range of plausible scenarios. We will present and summarize our research efforts to date, and describe approaches to carrying out planetary defense missions with energetic NEO deflection or disruption techniques.

  15. Bonding with Your Baby

    Science.gov (United States)

    ... the future bonding of the child and parent. Adoptive parents may be concerned about bonding with their ... general emotional support. And it's OK to ask family members and friends for help in the days — ...

  16. Energetic aspects of skeletal muscle contraction: implications of fiber types.

    Science.gov (United States)

    Rall, J A

    1985-01-01

    In this chapter fundamental energetic properties of skeletal muscles as elucidated from isolated muscle preparations are described. Implications of these intrinsic properties for the energetic characterization of different fiber types and for the understanding of locomotion have been considered. Emphasis was placed on the myriad of physical and chemical techniques that can be employed to understand muscle energetics and on the interrelationship of results from different techniques. The anaerobic initial processes which liberate energy during contraction and relaxation are discussed in detail. The high-energy phosphate (approximately P) utilized during contraction and relaxation can be distributed between actomyosin ATPase or cross-bridge cycling (70%) and the Ca2+ ATPase of the sacroplasmic reticulum (30%). Muscle shortening increases the rate of approximately P hydrolysis, and stretching a muscle during contraction suppresses the rate of approximately P hydrolysis. The economy of an isometric contraction is defined as the ratio of isometric mechanical response to energetic cost and is shown to be a fundamental intrinsic parameter describing muscle energetics. Economy of contraction varies across the animal kingdom by over three orders of magnitude and is different in different mammalian fiber types. In mammalian skeletal muscles differences in economy of contraction can be attributed mainly to differences in the specific actomyosin and Ca2+ ATPase of muscles. Furthermore, there is an inverse relationship between economy of contraction and maximum velocity of muscle shortening (Vmax) and maximum power output. This is a fundamental relationship. Muscles cannot be economical at developing and maintaining force and also exhibit rapid shortening. Interestingly, there appears to be a subtle system of unknown nature that modulates the Vmax and economy of contraction. Efficiency of a work-producing contraction is defined and contrasted to the economy of contraction

  17. Unusual C-C bond cleavage in the formation of amine-bis(phenoxy) group 4 benzyl complexes: Mechanism of formation and application to stereospecific polymerization

    KAUST Repository

    Gowda, Ravikumar R.

    2014-08-11

    Group 4 tetrabenzyl compounds MBn4 (M = Zr, Ti), upon protonolysis with an equimolar amount of the tetradentate amine-tris(phenol) ligand N[(2,4-tBu2C6H2(CH 2)OH]3 in toluene from -30 to 25 °C, unexpectedly lead to amine-bis(phenoxy) dibenzyl complexes, BnCH2N[(2,4- tBu2C6H2(CH2)O] 2MBn2 (M = Zr (1), Ti (2)) in 80% (1) and 75% (2) yields. This reaction involves an apparent cleavage of the >NCH2-ArOH bond (loss of the phenol in the ligand) and formation of the >NCH 2-CH2Bn bond (gain of the benzyl group in the ligand). Structural characterization of 1 by X-ray diffraction analysis confirms that the complex formed is a bis(benzyl) complex of Zr coordinated by a newly derived tridentate amine-bis(phenoxy) ligand arranged in a mer configuration in the solid state. The abstractive activation of 1 and 2 with B(C6F 5)3·THF in CD2Cl2 at room temperature generates the corresponding benzyl cations {BnCH2N[(2,4- tBu2C6H2(CH2)O] 2MBn(THF)}+[BnB(C6F5) 3]- (M = Zr (3), Ti, (4)). These cationic complexes, along with their analogues derived from (imino)phenoxy tri- and dibenzyl complexes, [(2,6-iPr2C6H3)N=C(3,5- tBu2C6H2)O]ZrBn3 (5) and [2,4-Br2C6H2(O)(6-CH2(NC 5H9))CH2N=CH(2-adamantyl-4-MeC 6H2O)]ZrBn2 (6), have been found to effectively polymerize the biomass-derived renewable β-methyl-α-methylene- γ-butyrolactone (βMMBL) at room temperature into the highly stereoregular polymer PβMMBL with an isotacticity up to 99% mm. A combined experimental and DFT study has yielded a mechanistic pathway for the observed unusual C-C bond cleavage in the present protonolysis reaction between ZrBn4 and N[(2,4-tBu2C 6H2(CH2)OH]3 for the formation of complex 1, which involves the benzyl radical and the Zr(III) species, resulting from thermal and photochemical decomposition of ZrBn4, followed by a series of reaction sequences consisting of protonolysis, tautomerization, H-transfer, oxidation, elimination, and radical coupling. © 2014 American Chemical Society.

  18. Australia's Bond Home Bias

    OpenAIRE

    Anil V. Mishra; Umaru B. Conteh

    2014-01-01

    This paper constructs the float adjusted measure of home bias and explores the determinants of bond home bias by employing the International Monetary Fund's high quality dataset (2001 to 2009) on cross-border bond investment. The paper finds that Australian investors' prefer investing in countries with higher economic development and more developed bond markets. Exchange rate volatility appears to be an impediment for cross-border bond investment. Investors prefer investing in countries with ...

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  20. Barnacle geese achieve significant energetic savings by changing posture.

    Directory of Open Access Journals (Sweden)

    Peter G Tickle

    Full Text Available Here we report the resting metabolic rate in barnacle geese (Branta leucopsis and provide evidence for the significant energetic effect of posture. Under laboratory conditions flow-through respirometry together with synchronous recording of behaviour enabled a calculation of how metabolic rate varies with posture. Our principal finding is that standing bipedally incurs a 25% increase in metabolic rate compared to birds sitting on the ground. In addition to the expected decrease in energy consumption of hindlimb postural muscles when sitting, we hypothesise that a change in breathing mechanics represents one potential mechanism for at least part of the observed difference in energetic cost. Due to the significant effect of posture, future studies of resting metabolic rates need to take into account and/or report differences in posture.

  1. Barnacle geese achieve significant energetic savings by changing posture.

    Science.gov (United States)

    Tickle, Peter G; Nudds, Robert L; Codd, Jonathan R

    2012-01-01

    Here we report the resting metabolic rate in barnacle geese (Branta leucopsis) and provide evidence for the significant energetic effect of posture. Under laboratory conditions flow-through respirometry together with synchronous recording of behaviour enabled a calculation of how metabolic rate varies with posture. Our principal finding is that standing bipedally incurs a 25% increase in metabolic rate compared to birds sitting on the ground. In addition to the expected decrease in energy consumption of hindlimb postural muscles when sitting, we hypothesise that a change in breathing mechanics represents one potential mechanism for at least part of the observed difference in energetic cost. Due to the significant effect of posture, future studies of resting metabolic rates need to take into account and/or report differences in posture.

  2. Phenylacetylene and H bond

    Indian Academy of Sciences (India)

    ... all resembling H bonds. Non-linear H bonds due to secondary interactions. C-H stretching frequency shows blue shift. Heavy atom distances are longer than the sum of van der Waals radii. Formed a task group through IUPAC to come up with a modern definition of H bond. 15 international experts including Desiraju.

  3. 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

  4. Structural and Biochemical Characterization of Organotin and Organolead Compounds Binding to the Organomercurial Lyase MerB Provide New Insights into Its Mechanism of Carbon–Metal Bond Cleavage

    Energy Technology Data Exchange (ETDEWEB)

    Wahba, Haytham M. [Département; Faculty; Stevenson, Michael J. [Department; Mansour, Ahmed [Département; Sygusch, Jurgen [Département; Wilcox, Dean E. [Department; Omichinski, James G. [Département

    2017-01-03

    The organomercurial lyase MerB has the unique ability to cleave carbon–Hg bonds, and structural studies indicate that three residues in the active site (C96, D99, and C159 in E. coli MerB) play important roles in the carbon–Hg bond cleavage. However, the role of each residue in carbon–metal bond cleavage has not been well-defined. To do so, we have structurally and biophysically characterized the interaction of MerB with a series of organotin and organolead compounds. Studies with two known inhibitors of MerB, dimethyltin (DMT) and triethyltin (TET), reveal that they inhibit by different mechanisms. In both cases the initial binding is to D99, but DMT subsequently binds to C96, which induces a conformation change in the active site. In contrast, diethyltin (DET) is a substrate for MerB and the SnIV product remains bound in the active site in a coordination similar to that of HgII following cleavage of organomercurial compounds. The results with analogous organolead compounds are similar in that trimethyllead (TML) is not cleaved and binds only to D99, whereas diethyllead (DEL) is a substrate and the PbIV product remains bound in the active site. Binding and cleavage is an exothermic reaction, while binding to D99 has negligible net heat flow. These results show that initial binding of organometallic compounds to MerB occurs at D99 followed, in some cases, by cleavage and loss of the organic moieties and binding of the metal ion product to C96, D99, and C159. The N-terminus of MerA is able to extract the bound PbVI but not the bound SnIV. These results suggest that MerB could be utilized for bioremediation applications, but certain organolead and organotin compounds may present an obstacle by inhibiting the enzyme.

  5. Energetics of a Li Atom adsorbed on B/N doped graphene with monovacancy

    Energy Technology Data Exchange (ETDEWEB)

    Rani, Babita, E-mail: babitabaghla15@gmail.com [Department of Physics, Panjab University, Chandigarh 160014 (India); Department of Physics, Punjabi University, Patiala 147002 (India); Jindal, V.K. [Department of Physics, Panjab University, Chandigarh 160014 (India); Dharamvir, Keya, E-mail: keya@pu.ac.in [Department of Physics, Panjab University, Chandigarh 160014 (India)

    2016-08-15

    We use density functional theory (DFT) to study the adsorption properties and diffusion of Li atom across B/N-pyridinic graphene. Regardless of the dopant type, B atoms of B-pyridinic graphene lose electron density. On the other hand, N atoms (p-type dopants) have tendency to gain electron density in N-pyridinic graphene. Higher chemical reactivity and electronic conductivity of B/N-pyridinic graphene are responsible for stronger binding of Li with the substrates as compared to pristine graphene. The binding energy of Li with B/N-pyridinic graphene exceeds the cohesive energy of bulk Li, making it energetically unfavourable for Li to form clusters on these substrates. Li atom gets better adsorbed on N-pyridinic graphene due to an additional p-p hybridization of the orbitals while Li on B-pyridinic prefers the ionic bonding. Also, significant distortion of N-pyridinic graphene upon Li adsorption is a consequence of the change in bonding mechanism between Li atom and the substrate. Our results show that bonding character and hence binding energies between Li and graphene can be tuned with the help of B/N doping of monovacancy defects. Further, the sites for most stable adsorption are different for the two types of doped and defective graphene, leading to greater Li uptake capacity of B-pyridinic graphene near the defect. In addition, B-pyridinic graphene offering lower diffusion barrier, ensures better Li kinetics. Thus, B-pyridinic graphene presents itself as a better anode material for LIBs as compared to N-pyridinic graphene. - Graphical abstract: Adsorption and diffusion of Li atom across the B/N doped monovacancy graphene is studied using ab-initio DFT calculations. Our results show that bonding mechanism and binding of Li with graphene can be tuned with the help of N/B doping of defects. Also, B-pyridinic graphene presents itself as a better anode material for lithium ion batteries as compared to N-pyridinic graphene. Display Omitted - Highlights: • Density

  6. Energetics of a Li Atom adsorbed on B/N doped graphene with monovacancy

    International Nuclear Information System (INIS)

    Rani, Babita; Jindal, V.K.; Dharamvir, Keya

    2016-01-01

    We use density functional theory (DFT) to study the adsorption properties and diffusion of Li atom across B/N-pyridinic graphene. Regardless of the dopant type, B atoms of B-pyridinic graphene lose electron density. On the other hand, N atoms (p-type dopants) have tendency to gain electron density in N-pyridinic graphene. Higher chemical reactivity and electronic conductivity of B/N-pyridinic graphene are responsible for stronger binding of Li with the substrates as compared to pristine graphene. The binding energy of Li with B/N-pyridinic graphene exceeds the cohesive energy of bulk Li, making it energetically unfavourable for Li to form clusters on these substrates. Li atom gets better adsorbed on N-pyridinic graphene due to an additional p-p hybridization of the orbitals while Li on B-pyridinic prefers the ionic bonding. Also, significant distortion of N-pyridinic graphene upon Li adsorption is a consequence of the change in bonding mechanism between Li atom and the substrate. Our results show that bonding character and hence binding energies between Li and graphene can be tuned with the help of B/N doping of monovacancy defects. Further, the sites for most stable adsorption are different for the two types of doped and defective graphene, leading to greater Li uptake capacity of B-pyridinic graphene near the defect. In addition, B-pyridinic graphene offering lower diffusion barrier, ensures better Li kinetics. Thus, B-pyridinic graphene presents itself as a better anode material for LIBs as compared to N-pyridinic graphene. - Graphical abstract: Adsorption and diffusion of Li atom across the B/N doped monovacancy graphene is studied using ab-initio DFT calculations. Our results show that bonding mechanism and binding of Li with graphene can be tuned with the help of N/B doping of defects. Also, B-pyridinic graphene presents itself as a better anode material for lithium ion batteries as compared to N-pyridinic graphene. Display Omitted - Highlights: • Density

  7. Gyrokinetics Simulation of Energetic Particle Turbulence and Transport

    Energy Technology Data Exchange (ETDEWEB)

    Diamond, Patrick H.

    2011-09-21

    Progress in research during this year elucidated the physics of precession resonance and its interaction with radial scattering to form phase space density granulations. Momentum theorems for drift wave-zonal flow systems involving precession resonance were derived. These are directly generalizable to energetic particle modes. A novel nonlinear, subcritical growth mechanism was identified, which has now been verified by simulation. These results strengthen the foundation of our understanding of transport in burning plasmas

  8. Gyrokinetics Simulation of Energetic Particle Turbulence and Transport

    International Nuclear Information System (INIS)

    Diamond, Patrick H.

    2011-01-01

    Progress in research during this year elucidated the physics of precession resonance and its interaction with radial scattering to form phase space density granulations. Momentum theorems for drift wave-zonal flow systems involving precession resonance were derived. These are directly generalizable to energetic particle modes. A novel nonlinear, subcritical growth mechanism was identified, which has now been verified by simulation. These results strengthen the foundation of our understanding of transport in burning plasmas

  9. Evaluation of synthetic linear motor-molecule actuation energetics

    OpenAIRE

    Brough, Branden; Northrop, Brian H.; Schmidt, Jacob J.; Tseng, Hsian-Rong; Houk, Kendall N.; Stoddart, J. Fraser; Ho, Chih-Ming

    2006-01-01

    By applying atomic force microscope (AFM)-based force spectroscopy together with computational modeling in the form of molecular force-field simulations, we have determined quantitatively the actuation energetics of a synthetic motor-molecule. This multidisciplinary approach was performed on specifically designed, bistable, redox-controllable [2]rotaxanes to probe the steric and electrostatic interactions that dictate their mechanical switching at the single-molecule level. The fusion of expe...

  10. Microstructure and mechanical properties of joints in sintered SiC fiber-bonded ceramics brazed with Ag-Cu-Ti alloy

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Mrityunjay [Ohio Aerospace Institute, Cleveland, OH 44142 (United States); Matsunaga, Tadashi [R and D Division, Ube Industries, Ltd., Ube-shi, Yamaguchi 755-8633 (Japan); Lin, Hua-Tay [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6068 (United States); Asthana, Rajiv, E-mail: asthanar@uwstout.edu [Department of Engineering and Technology, 326 Fryklund Hall, University of Wisconsin-Stout, Menomonie, WI 54751 (United States); Ishikawa, Toshihiro [R and D Division, Ube Industries, Ltd., Ube-shi, Yamaguchi 755-8633 (Japan)

    2012-11-15

    Active metal brazing of a new high thermal conductivity sintered SiC-polycrystalline fiber-bonded ceramic (SA-Tyrannohex{sup Registered-Sign }) has been carried out using a Ti-containing Ag-Cu active braze alloy (Cusil-ABA{sup Registered-Sign }). The brazed composite joints were characterized using scanning electron microscopy coupled with energy-dispersive X-ray spectrometry (SEM-EDS). The results show that this material can be successfully joined using judiciously selected off-the shelf active braze alloys to yield metallurgically sound joints possessing high integrity. Uniform and continuous joints were obtained irrespective of differences in the fiber orientation in the substrate material. Detailed interfacial microanalysis showed that the titanium reacts with C and Si to form TiC layer and a Ti-Si compound, respectively. Furthermore, the evaluation of shear strength of the joints was also conducted at ambient and elevated temperatures in air using the single-lap offset (SLO) shear test. The perpendicular-type SA-Tyrannohex joints exhibited apparent shear strengths of about 42 MPa and 25 MPa at 650 Degree-Sign C and 750 Degree-Sign C, respectively. The fracture at the higher temperature occurred at the interface between the reaction-formed TiC layer and braze. This might be caused by generation of stress intensity when a shear stress was applied, according to {mu}-FEA simulation results.

  11. Diffusion and Bonding Mechanism of Protective γ-Al2O3 on FeCrAl Foil for Metallic Three-Way Catalytic Converter

    Directory of Open Access Journals (Sweden)

    Feriyanto Dafit

    2017-01-01

    Full Text Available High pollutant level contributed by mobile sources/land transportation that become main problems for the human health. Improving exhaust emission system by improving catalytic converter properties is one of the most effective way to produce healthy air in our environment. It is conducted by two methods i.e. ultrasonic during electroplating (UBDEL and electroplating process (EL which are not fully investigated yet as catalytic converter coating process. UBDEL is conducted using sulphamate types electrolyte solution, Frequency of 35 kHz, current of 1.28A, Voltage of 12 V, and various time of 15, 30, 45, 60 and 75 minutes. Meanwhile El method is conducted using parameters of current of 1.28A, Voltage of 12 V, stirrer speed of 60 rpm and various time of 15, 30, 45, 60 and 75 minutes. Fully γ-Al2O3 bonding to the FeCrAl substrate is shown by UBDEL 75 minutes samples proved by SEM images and Ra and Rq are 4.01 μm and 5.64 μm, respectively. Ni present on the FeCrAl substrate as other protective layer generated by Ni electroplating process that will improve thermal stability of FeCrAl at high temperature of 1000 °C. From the results, can summarized that UBDEL technique is promoted as an effective catalytic converter coating technique.

  12. Energetic materials and methods of tailoring electrostatic discharge sensitivity of energetic materials

    Energy Technology Data Exchange (ETDEWEB)

    Daniels, Michael A.; Heaps, Ronald J.; Wallace, Ronald S.; Pantoya, Michelle L.; Collins, Eric S.

    2016-11-01

    An energetic material comprising an elemental fuel, an oxidizer or other element, and a carbon nanofiller or carbon fiber rods, where the carbon nanofiller or carbon fiber rods are substantially homogeneously dispersed in the energetic material. Methods of tailoring the electrostatic discharge sensitivity of an energetic material are also disclosed.

  13. Body of Knowledge (BOK) for Copper Wire Bonds

    Science.gov (United States)

    Rutkowski, E.; Sampson, M. J.

    2015-01-01

    Copper wire bonds have replaced gold wire bonds in the majority of commercial semiconductor devices for the latest technology nodes. Although economics has been the driving mechanism to lower semiconductor packaging costs for a savings of about 20% by replacing gold wire bonds with copper, copper also has materials property advantages over gold. When compared to gold, copper has approximately: 25% lower electrical resistivity, 30% higher thermal conductivity, 75% higher tensile strength and 45% higher modulus of elasticity. Copper wire bonds on aluminum bond pads are also more mechanically robust over time and elevated temperature due to the slower intermetallic formation rate - approximately 1/100th that of the gold to aluminum intermetallic formation rate. However, there are significant tradeoffs with copper wire bonding - copper has twice the hardness of gold which results in a narrower bonding manufacturing process window and requires that the semiconductor companies design more mechanically rigid bonding pads to prevent cratering to both the bond pad and underlying chip structure. Furthermore, copper is significantly more prone to corrosion issues. The semiconductor packaging industry has responded to this corrosion concern by creating a palladium coated copper bonding wire, which is more corrosion resistant than pure copper bonding wire. Also, the selection of the device molding compound is critical because use of environmentally friendly green compounds can result in internal CTE (Coefficient of Thermal Expansion) mismatches with the copper wire bonds that can eventually lead to device failures during thermal cycling. Despite the difficult problems associated with the changeover to copper bonding wire, there are billions of copper wire bonded devices delivered annually to customers. It is noteworthy that Texas Instruments announced in October of 2014 that they are shipping microcircuits containing copper wire bonds for safety critical automotive applications

  14. Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method.

    Science.gov (United States)

    Jara-Cortés, Jesús; Hernández-Trujillo, Jesús

    2018-07-05

    A number of aromatic, antiaromatic, and nonaromatic organic molecules was analyzed in terms of the contributions to the electronic energy defined in the quantum theory of atoms in molecules and the interacting quantum atoms method. Regularities were found in the exchange and electrostatic interatomic energies showing trends that are closely related to those of the delocalization indices defined in the theory. In particular, the CC interaction energies between bonded atoms allow to rationalize the energetic stabilization associated with the bond length alternation in conjugated polyenes. This approach also provides support to Clar's sextet rules devised for aromatic systems. In addition, the H⋯H bonding found in some of the aromatic molecules studied was of an attractive nature, according to the stabilizing exchange interaction between the bonded H atoms. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  15. The energetics of AGN radiation pressure-driven outflows

    Science.gov (United States)

    Ishibashi, W.; Fabian, A. C.; Maiolino, R.

    2018-05-01

    The increasing observational evidence of galactic outflows is considered as a sign of active galactic nucleus (AGN) feedback in action. However, the physical mechanism responsible for driving the observed outflows remains unclear, and whether it is due to momentum, energy, or radiation is still a matter of debate. The observed outflow energetics, in particular the large measured values of the momentum ratio (\\dot{p}/(L/c) ˜ 10) and energy ratio (\\dot{E}_k/L ˜ 0.05), seems to favour the energy-driving mechanism; and most observational works have focused their comparison with wind energy-driven models. Here, we show that AGN radiation pressure on dust can adequately reproduce the observed outflow energetics (mass outflow rate, momentum flux, and kinetic power), as well as the scalings with luminosity, provided that the effects of radiation trapping are properly taken into account. In particular, we predict a sublinear scaling for the mass outflow rate (\\dot{M} ∝ L^{1/2}) and a superlinear scaling for the kinetic power (\\dot{E}_k ∝ L^{3/2}), in agreement with the observational scaling relations reported in the most recent compilation of AGN outflow data. We conclude that AGN radiative feedback can account for the global outflow energetics, at least equally well as the wind energy-driving mechanism, and therefore both physical models should be considered in the interpretation of future AGN outflow observations.

  16. Synthesis and characterization of an energetic compound Cu(Mtta)2(NO3)2 and effect on thermal decomposition of ammonium perchlorate

    International Nuclear Information System (INIS)

    Yang, Qi; Chen, Sanping; Xie, Gang; Gao, Shengli

    2011-01-01

    Highlights: ► A new energetic compound Cu(Mtta) 2 (NO 3 ) 2 has been synthesized and structural characterized. ► Sensitivity tests reveal that the compound is insensitive to mechanical stimuli. ► Cu(Mtta) 2 (NO 3 ) 2 accelerates the decomposition of Ammonium perchlorate (AP), which is the key component of composite solid propellant. - Abstract: An energetic coordination compound Cu(Mtta) 2 (NO 3 ) 2 has been synthesized by using 1-methyltetrazole (Mtta) as ligand and its structure has been characterized by X-ray single crystal diffraction. The central copper (II) cation was coordinated by four O atoms from two Mtta ligands and two N atoms from two NO 3 − anions to form a six-coordinated and distorted octahedral structure. 2D superamolecular layer structure was formed by the extensive intermolecular hydrogen bonds between Mtta ligands and NO 3 − anions. Thermal decomposition process of the compound was predicted based on DSC and TG-DTG analyses results. The kinetic parameters of the first exothermic process of the compound were studied by the Kissinger's and Ozawa–Doyle's methods. Sensitivity tests revealed that the compound was insensitive to mechanical stimuli. In addition, compound was explored as additive to promote the thermal decomposition of ammonium perchlorate (AP) by differential scanning calorimetry.

  17. Effects of O in a binary-phase TiAl-Ti3Al alloy: from site occupancy to interfacial energetics

    International Nuclear Information System (INIS)

    Wei Ye; Xu Huibin; Zhou Hongbo; Zhang Ying; Lu Guanghong

    2011-01-01

    We have investigated site occupancy and interfacial energetics of a TiAl-Ti 3 Al binary-phase system with O using a first-principles method. Oxygen is shown to energetically occupy the Ti-rich octahedral interstitial site, because O prefers to bond with Ti rather than Al. The occupancy tendency of O in TiAl alloy from high to low is α 2 -Ti 3 Al to the γ-α 2 interface and γ-TiAl. We demonstrate that O can largely affect the mechanical properties of the TiAl-Ti 3 Al system. Oxygen at the TiAl-Ti 3 Al interface reduces both the cleavage energy and the interface energy, and thus weakens the interface strength but strongly stabilizes the TiAl/Ti 3 Al interface with the O 2 molecule as a reference. Consequently, the mechanical property variation of TiAl alloy due to the presence of O not only depends on the number of TiAl/Ti 3 Al interfaces but also is related to the O concentration in the alloy.

  18. Bonded stacked-ring insulator for the Antares electron gun

    International Nuclear Information System (INIS)

    Stine, R.D.; Allen, G.R.; Eaton, E.; Weinstein, B.

    1982-01-01

    A large diameter insulator utilizing epoxy bonding which has sufficient mechanical strength to support the 3000 kg cathode/grid assembly was developed. Bonding the insulator simplifies the handling and reduces the number of 0-ring seals to a minimum. We have described the material selection, bonding techniques and electrical design approach

  19. Composite Laser Ceramics by Advanced Bonding Technology.

    Science.gov (United States)

    Ikesue, Akio; Aung, Yan Lin; Kamimura, Tomosumi; Honda, Sawao; Iwamoto, Yuji

    2018-02-09

    Composites obtained by bonding materials with the same crystal structure and different chemical compositions can create new functions that do not exist in conventional concepts. We have succeeded in bonding polycrystalline YAG and Nd:YAG ceramics without any interstices at the bonding interface, and the bonding state of this composite was at the atomic level, similar to the grain boundary structure in ceramics. The mechanical strength of the bonded composite reached 278 MPa, which was not less than the strength of each host material (269 and 255 MPa). Thermal conductivity of the composite was 12.3 W/mK (theoretical value) which is intermediate between the thermal conductivities of YAG and Nd:YAG (14.1 and 10.2 W/mK, respectively). Light scattering cannot be detected at the bonding interface of the ceramic composite by laser tomography. Since the scattering coefficients of the monolithic material and the composite material formed by bonding up to 15 layers of the same materials were both 0.10%/cm, there was no occurrence of light scattering due to the bonding. In addition, it was not detected that the optical distortion and non-uniformity of the refractive index variation were caused by the bonding. An excitation light source (LD = 808 nm) was collimated to 200 μm and irradiated into a commercial 1% Nd:YAG single crystal, but fracture damage occurred at a low damage threshold of 80 kW/cm². On the other hand, the same test was conducted on the bonded interface of 1% Nd:YAG-YAG composite ceramics fabricated in this study, but it was not damaged until the excitation density reached 127 kW/cm². 0.6% Nd:YAG-YAG composite ceramics showed high damage resistance (up to 223 kW/cm²). It was concluded that composites formed by bonding polycrystalline ceramics are ideal in terms of thermo-mechanical and optical properties.

  20. Energetic evolution of cellular Transportomes

    DEFF Research Database (Denmark)

    Darbani, Behrooz; Kell, Douglas B.; Borodina, Irina

    2018-01-01

    of the transition from prokaryotes to eukaryotes. The transportome analysis also indicated seven bacterial species, including Neorickettsia risticii and Neorickettsia sennetsu, as likely origins of the mitochondrion in eukaryotes, based on the phylogenetically restricted presence therein of clear homologues......) than in primitive eukaryotes (13%), algae and plants (10%) and in fungi and animals (5–6%). This decrease is compensated by an increased occurrence of secondary transporters and ion channels. The share of ion channels is particularly high in animals (ca. 30% of the transportome) and algae and plants...... of modern mitochondrial solute carriers. Conclusions: The results indicate that the transportomes of eukaryotes evolved strongly towards a higher energetic efficiency, as ATP-dependent transporters diminished and secondary transporters and ion channels proliferated. These changes have likely been important...

  1. Cosmic Ray Energetics and Mass

    CERN Multimedia

    Baylon cardiel, J L; Wallace, K C; Anderson, T B; Copley, M

    The cosmic-ray energetics and mass (CREAM) investigation is designed to measure cosmic-ray composition to the supernova energy scale of 10$^{15}$ eV in a series of ultra long duration balloon (ULDB) flights. The first flight is planned to be launched from Antarctica in December 2004. The goal is to observe cosmic-ray spectral features and/or abundance changes that might signify a limit to supernova acceleration. The particle ($\\{Z}$) measurements will be made with a timing-based charge detector and a pixelated silicon charge detector to minimize the effect of backscatter from the calorimeter. The particle energy measurements will be made with a transition radiation detector (TRD) for $\\{Z}$ > 3 and a sampling tungsten/scintillator calorimeter for $\\{Z}$ $\\geq$1 particles, allowing inflight cross calibration of the two detectors. The status of the payload construction and flight preparation are reported in this paper.

  2. Energetic model of metal hardening

    Directory of Open Access Journals (Sweden)

    Ignatova O.N.

    2011-01-01

    Full Text Available Based on Bailey hypothesis on the link between strain hardening and elastic lattice defect energy this paper suggests a shear strength energetic model that takes into consideration plastic strain intensity and rate as well as softening related to temperature annealing and dislocation annihilation. Metal strain hardening was demonstrated to be determined only by elastic strain energy related to the energy of accumulated defects. It is anticipated that accumulation of the elastic energy of defects is governed by plastic work. The suggested model has a reasonable agreement with the available experimental data for copper up to P = 70 GPa , for aluminum up to P = 10 GPa and for tantalum up to P = 20 GPa.

  3. The stress-response dampening hypothesis: how self-esteem and stress act as mechanisms between negative parental bonds and alcohol-related problems in emerging adulthood.

    Science.gov (United States)

    Backer-Fulghum, Lindsey M; Patock-Peckham, Julie A; King, Kevin M; Roufa, Lindsay; Hagen, Leslie

    2012-04-01

    The stress dampening model (Marlatt, 1987; Sayette, 1993; Sher, 1987) suggests certain individuals may use alcohol to escape from their negative life experiences. Pathological reasons for drinking (e.g., using alcohol as a means to cope) reflect the degree to which individuals are motivated to use alcohol in order to dampen or alleviate the stress they are experiencing (Johnson, Schwitters, Wilson, Nagoshi, & McClearn, 1985). Direct and mediational links among parental bonds (rejection, care, overprotection, autonomy, and neglect), self-esteem, stress, pathological reasons for drinking, and alcohol-related problems were explored. A Structural Equation Model with (405 students; 164 women, 241 men) college students was examined. Three path mediational analyses revealed several mediated pathways. Greater feelings of perceived father/mother neglectfulness (i.e., offspring feeling parents do not show up for them) were indirectly linked to more alcohol-related problems (e.g., indicative of alcohol use or dependence in emerging adulthood) through increased stress and pathological reasons for drinking. Furthermore, higher levels of father rejection (i.e., perception of feeling unwanted) were indirectly linked to more pathological reasons for drinking through low self-esteem and increased stress. However, greater feelings of mother care (affectionate and attentive) were indirectly linked to fewer pathological reasons for drinking through higher self-esteem and lower levels of stress. Moreover, high self-esteem was found to be indirectly linked to fewer alcohol-related problems through decreased stress and pathological reasons for drinking. These findings suggest several specific pathways for using alcohol to self-medicate (i.e., consume alcohol for a specific purpose) or dampen feelings of stress. Copyright © 2011 Elsevier Ltd. All rights reserved.

  4. Ecological problems of thermonuclear energetics. Review

    Energy Technology Data Exchange (ETDEWEB)

    Sivintsev, Yu V

    1980-01-01

    A review of preliminary quantitative estimates of radiation hazard of thermonuclear reactors is presented. Main attention is given to three aspects: nonradiation effect on environment, radionuclide blow-ups at normal operation and emergency situations with their consequences. The given data testify to great radiological advantages of thermonuclear energetics as compared with the modern nuclear energetics with thermal and prospective fast reactors.

  5. Dual scattering foil design for poly-energetic electron beams

    International Nuclear Information System (INIS)

    Kainz, K K; Antolak, J A; Almond, P R; Bloch, C D; Hogstrom, K R

    2005-01-01

    The laser wakefield acceleration (LWFA) mechanism can accelerate electrons to energies within the 6-20 MeV range desired for therapy application. However, the energy spectrum of LWFA-generated electrons is broad, on the order of tens of MeV. Using existing laser technology, the therapeutic beam might require a significant energy spread to achieve clinically acceptable dose rates. The purpose of this work was to test the assumption that a scattering foil system designed for a mono-energetic beam would be suitable for a poly-energetic beam with a significant energy spread. Dual scattering foil systems were designed for mono-energetic beams using an existing analytical formalism based on Gaussian multiple-Coulomb scattering theory. The design criterion was to create a flat beam that would be suitable for fields up to 25 x 25 cm 2 at 100 cm from the primary scattering foil. Radial planar fluence profiles for poly-energetic beams with energy spreads ranging from 0.5 MeV to 6.5 MeV were calculated using two methods: (a) analytically by summing beam profiles for a range of mono-energetic beams through the scattering foil system, and (b) by Monte Carlo using the EGS/BEAM code. The analytic calculations facilitated fine adjustments to the foil design, and the Monte Carlo calculations enabled us to verify the results of the analytic calculation and to determine the phase-space characteristics of the broadened beam. Results showed that the flatness of the scattered beam is fairly insensitive to the width of the input energy spectrum. Also, results showed that dose calculated by the analytical and Monte Carlo methods agreed very well in the central portion of the beam. Outside the useable field area, the differences between the analytical and Monte Carlo results were small but significant, possibly due to the small angle approximation. However, these did not affect the conclusion that a scattering foil system designed for a mono-energetic beam will be suitable for a poly-energetic

  6. Bonding characteristics of glass seal/metallic interconnect for SOFC applications: Comparative study on chemical and mechanical properties of the interface

    DEFF Research Database (Denmark)

    Abdoli, Hamid; Alizadeh, Parvin; Boccaccini, Dino

    fracture energies is double cantilever beam (DCB) test. The method allows to measure the crack-growth resistance of these materials to be able to use fracture mechanics design methods. Stable crack growth is necessary to get reliable and unambiguous fracture toughness data. If the fracture toughness values...

  7. Mechanisms of energetic efficiency in the transportation sector: environmental impacts and reflections in final energy consumption: PNE 2030; Mecanismos de eficiencia energetica no setor de transportes: impactos ambientais e os reflexos no consumo final de energia: PNE 2030

    Energy Technology Data Exchange (ETDEWEB)

    Berni, Mauro Donizeti [Universidade Estadual de Campinas (NIPE/UNICAMP), SP (Brazil). Nucleo Interdisciplinar de Planejamento Energetico], email: mauro_berni@nipeunicamp.org.br; Dorileo, Ivo Leandro [Universidade Federal do Mato Grosso (NIEPE/UFMT), Cuiaba, MT (Brazil). Nucleo Interdisciplinar de Estudos em Planejamento Energetico; Perez, Andrea Juliana Ortiz [Universidade Estadual de Campinas (DE/FEM/UNICAMP), SP (Brazil). Dept. de Energia. Fac. de Engenharia Mecanica; Paccola, Jose Angelo; Silva Junior, Herculano Xavier da; Bernardes, Cyro Barbosa [MCPAR Engenharia, Campinas, SP (Brazil)

    2010-07-01

    This work presents an energy efficiency mechanisms analysis in the Brazilian transport sector. Significant energy savings can be made in this sector and rely on urgent widespread implementation of mechanisms. The experience of the developed countries serves as base for the critical evaluation of the Brazilian situation, considering the current technological period, the investments and initiatives to reduce CO{sub 2} emissions. (author)

  8. Hydrogen bonding characterization in water and small molecules

    Science.gov (United States)

    Silvestrelli, Pier Luigi

    2017-06-01

    The prototypical hydrogen bond in water dimer and hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by first-principles calculations based on density functional theory, considering not only a standard generalized gradient approximation functional but also, for the water dimer, hybrid and van der Waals corrected functionals. We compute structural, energetic, and electrostatic (induced molecular dipole moments) properties. In particular, hydrogen bonds are characterized in terms of differential electron density distributions and profiles, and of the shifts of the centres of maximally localized Wannier functions. The information from the latter quantities can be conveyed to a single geometric bonding parameter that appears to be correlated with the Mayer bond order parameter and can be taken as an estimate of the covalent contribution to the hydrogen bond. By considering the water trimer, the cyclic water hexamer, and the hexagonal phase of ice, we also elucidate the importance of cooperative/anticooperative effects in hydrogen-bonding formation.

  9. Unique Bond Breaking in Crystalline Phase Change Materials and the Quest for Metavalent Bonding.

    Science.gov (United States)

    Zhu, Min; Cojocaru-Mirédin, Oana; Mio, Antonio M; Keutgen, Jens; Küpers, Michael; Yu, Yuan; Cho, Ju-Young; Dronskowski, Richard; Wuttig, Matthias

    2018-05-01

    Laser-assisted field evaporation is studied in a large number of compounds, including amorphous and crystalline phase change materials employing atom probe tomography. This study reveals significant differences in field evaporation between amorphous and crystalline phase change materials. High probabilities for multiple events with more than a single ion detected per laser pulse are only found for crystalline phase change materials. The specifics of this unusual field evaporation are unlike any other mechanism shown previously to lead to high probabilities of multiple events. On the contrary, amorphous phase change materials as well as other covalently bonded compounds and metals possess much lower probabilities for multiple events. Hence, laser-assisted field evaporation in amorphous and crystalline phase change materials reveals striking differences in bond rupture. This is indicative for pronounced differences in bonding. These findings imply that the bonding mechanism in crystalline phase change materials differs substantially from conventional bonding mechanisms such as metallic, ionic, and covalent bonding. Instead, the data reported here confirm a recently developed conjecture, namely that metavalent bonding is a novel bonding mechanism besides those mentioned previously. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Can hydrogen bonds improve the hole-mobility in amorphous organic semiconductors? Experimental and theoretical insights

    KAUST Repository

    Mimaite, Viktorija; Grazulevicius, Juozas Vidas; Laurinaviciute, Rasa; Volyniuk, Dmytro; Jankauskas, Vygintas; Sini, Gjergji

    2015-01-01

    © The Royal Society of Chemistry 2015. Five hole-transporting triphenylamine derivatives containing methoxy and methyl groups are synthesized and investigated. The hole-mobility increases in the presence of methyl and methoxy substituents, exceeding 10-2 cm2 V-1 s-1 in the case of methyl groups. Quantum mechanical calculations on these compounds indicate very different dipole moments and intermolecular interaction strengths, with intriguing correlations with the trend in hole-mobility. Temperature dependent hole-mobility measurements indicate disorder dominated hole transport. The values of the energetic disorder parameter (σ) decrease upon methyl and methoxy substitutions despite the increase in dipole moments. This trend is discussed as a function of the interaction energy between adjacent molecules, the dipole moment, the molecular polarizability, and the conformational degree of freedom. Our results indicate that the global decrease of σ upon methyl and methoxy substitutions is dominated by the larger decrease in the geometrical randomness component of the energetic disorder. A direct correlation is established between the decrease in geometrical randomness and the increase in intermolecular interaction energies, mainly stemming from the additional C-H⋯π, O, N hydrogen bonds induced by methyl and methoxy groups.

  11. ENERGETIC FERMI/LAT GRB 100414A: ENERGETIC AND CORRELATIONS

    International Nuclear Information System (INIS)

    Urata, Yuji; Tsai, Patrick P.; Huang, Kuiyun; Yamaoka, Kazutaka; Tashiro, Makoto S.

    2012-01-01

    This study presents multi-wavelength observational results for energetic GRB 100414A with GeV photons. The prompt spectral fitting using Suzaku/WAM data yielded spectral peak energies of E src peak of 1458.7 +132.6 –106.6 keV and E iso of 34.5 +2.0 –1.8 × 10 52 erg with z = 1.368. The optical afterglow light curves between 3 and 7 days were effectively fitted according to a simple power law with a temporal index of α = –2.6 ± 0.1. The joint light curve with earlier Swift/UVOT observations yields a temporal break at 2.3 ± 0.2 days. This was the first Fermi/LAT detected event that demonstrated the clear temporal break in the optical afterglow. The jet opening angle derived from this temporal break was 5. 0 8, consistent with those of other well-observed long gamma-ray bursts (GRBs). The multi-wavelength analyses in this study showed that GRB 100414A follows E src peak -E iso and E src peak -E γ correlations. The late afterglow revealed a flatter evolution with significant excesses at 27.2 days. The most straightforward explanation for the excess is that GRB 100414A was accompanied by a contemporaneous supernova. The model light curve based on other GRB-SN events is marginally consistent with that of the observed light curve.

  12. GLOBAL ENERGETICS OF SOLAR FLARES. IV. CORONAL MASS EJECTION ENERGETICS

    International Nuclear Information System (INIS)

    Aschwanden, Markus J.

    2016-01-01

    This study entails the fourth part of a global flare energetics project, in which the mass m cme , kinetic energy E kin , and the gravitational potential energy E grav of coronal mass ejections (CMEs) is measured in 399 M and X-class flare events observed during the first 3.5 years of the Solar Dynamics Observatory (SDO) mission, using a new method based on the EUV dimming effect. EUV dimming is modeled in terms of a radial adiabatic expansion process, which is fitted to the observed evolution of the total emission measure of the CME source region. The model derives the evolution of the mean electron density, the emission measure, the bulk plasma expansion velocity, the mass, and the energy in the CME source region. The EUV dimming method is truly complementary to the Thomson scattering method in white light, which probes the CME evolution in the heliosphere at r ≳ 2 R ⊙ , while the EUV dimming method tracks the CME launch in the corona. We compare the CME parameters obtained in white light with the LASCO/C2 coronagraph with those obtained from EUV dimming with the Atmospheric Imaging Assembly onboard the SDO for all identical events in both data sets. We investigate correlations between CME parameters, the relative timing with flare parameters, frequency occurrence distributions, and the energy partition between magnetic, thermal, nonthermal, and CME energies. CME energies are found to be systematically lower than the dissipated magnetic energies, which is consistent with a magnetic origin of CMEs.

  13. Diffusion bonding in compact heat exchangers

    International Nuclear Information System (INIS)

    Southall, David

    2009-01-01

    Heatric's diffusion bonding process is a solid-state joining technology that produces strong, compact, all-metal heat exchanger cores. Diffusion bonding allows for a large quantity of joints to be made in geometries that would normally be inaccessible for conventional welding techniques. Since Heatric's diffusion bonding process uses no interlayer or braze alloy, the resulting heat exchanger core has consistent chemistry throughout and, under carefully controlled conditions, a return to parent metal strength can be reached. This paper will provide an overview of the diffusion bonding process and its origins, and also its application to compact heat exchanger construction. The paper will then discuss recent work that has been done to compare mechanical properties of Heatric's diffusion bonded material with material that has been conventionally welded, as well as with material tested in the as-received condition. (author)

  14. Energetics of carbon nanotubes: insights from calorimetry and neutron scattering

    International Nuclear Information System (INIS)

    Levchenko, Andrey A.; Kolesnikov, Alexander I.; Trofymluk, Olga; Navrotsky, Alexandra

    2011-01-01

    Single-wall carbon nanotubes (SWCNTs) are only moderately less stable than graphite, and are significantly more stable than their fullerene counterparts. They are 7 kJ mol-1 metastable relative to graphite, and just 5 kJ mol-1 less stable than diamond. Despite striking differences in vibrational dynamics of carbon atoms in SWCNTs and graphite, their thermodynamic properties at room and higher temperatures are dominated by the same set of high energy vibrations, reflected in very similar vibrational entropies. However, the energetics of SWCNT are governed by counter-acting enthalpic contributions of the diameter-dependent strain induced by the roll-up of graphene sheets into tubes and of carbon-carbon bonding at the edges of graphene sheets in the graphite, but not the specifics of phonon density of states (PDOS).

  15. Energetics and Vibrational Analysis of Methyl Salicylate Isomers

    Science.gov (United States)

    Massaro, Richard D.; Dai, Yafei; Blaisten-Barojas, Estela

    2009-08-01

    Energetics and vibrational analysis study of six isomers of methyl salicylate in their singlet ground state and first excited triple state is put forward in this work at the density functional theory level and large basis sets. The ketoB isomer is the lowest energy isomer, followed by its rotamer ketoA. For both ketoB and ketoA their enolized tautomers are found to be stable as well as their open forms that lack the internal hydrogen bond. The calculated vibrational spectra are in excellent agreement with IR experiments of methyl salicylate in the vapor phase. It is demonstrated that solvent effects have a weak influence on the stability of these isomers. The ionization reaction from ketoB to ketoA shows a high barrier of 0.67 eV ensuring that thermal and chemical equilibria yield systems containing mostly the ketoB isomer at normal conditions.

  16. Scaling the Thrust Production and Energetics of Inviscid Intermittent Swimming

    Science.gov (United States)

    Akoz, Emre; Moored, Keith

    2015-11-01

    Many fish have adopted an intermittent swimming gait sometimes referred as a burst-and-coast behavior. By using this gait, fish have been estimated at reducing their energetic cost of swimming by about 50%. Lighthill proposed that the skin friction drag of an undulating body can be around 400% greater than a rigidly-held coasting body, which may explain the energetic savings of intermittent swimming. Recent studies have confirmed the increase in skin friction drag over an undulating body, however, the increase is on the order of 20-70%. This more modest gain in skin friction drag is not sufficient to lead to the observed energy savings. Motivated by these observations, we investigate the inviscid mechanisms behind intermittent swimming for parameters typical of biology. We see that there is an energy savings at a fixed swimming speed for intermittent swimming as compared to continuous swimming. Then we consider three questions: What is the nature of the inviscid mechanism that leads to the observed energy savings, how do the forces and energetics of intermittent swimming scale with the swimming parameters, and what are the limitations to the benefit? Supported by the Office of Naval Research under Program Director Dr. Bob Brizzola, MURI grant number N00014-14-1-0533.

  17. Energetics of the protein-DNA-water interaction

    Directory of Open Access Journals (Sweden)

    Marabotti Anna

    2007-01-01

    Full Text Available Abstract Background To understand the energetics of the interaction between protein and DNA we analyzed 39 crystallographically characterized complexes with the HINT (Hydropathic INTeractions computational model. HINT is an empirical free energy force field based on solvent partitioning of small molecules between water and 1-octanol. Our previous studies on protein-ligand complexes demonstrated that free energy predictions were significantly improved by taking into account the energetic contribution of water molecules that form at least one hydrogen bond with each interacting species. Results An initial correlation between the calculated HINT scores and the experimentally determined binding free energies in the protein-DNA system exhibited a relatively poor r2 of 0.21 and standard error of ± 1.71 kcal mol-1. However, the inclusion of 261 waters that bridge protein and DNA improved the HINT score-free energy correlation to an r2 of 0.56 and standard error of ± 1.28 kcal mol-1. Analysis of the water role and energy contributions indicate that 46% of the bridging waters act as linkers between amino acids and nucleotide bases at the protein-DNA interface, while the remaining 54% are largely involved in screening unfavorable electrostatic contacts. Conclusion This study quantifies the key energetic role of bridging waters in protein-DNA associations. In addition, the relevant role of hydrophobic interactions and entropy in driving protein-DNA association is indicated by analyses of interaction character showing that, together, the favorable polar and unfavorable polar/hydrophobic-polar interactions (i.e., desolvation mostly cancel.

  18. Stabilized super-thermite colloids: A new generation of advanced highly energetic materials

    Science.gov (United States)

    Elbasuney, Sherif; Gaber Zaky, M.; Radwan, Mostafa; Mostafa, Sherif F.

    2017-10-01

    One of the great impetus of nanotechnology on energetic materials is the achievement of nanothermites (metal-oxide/metal) which are characterized by massive heat output. Yet, full exploitation of super-thermites in highly energetic systems has not been achieved. This manuscript reports on the sustainable fabrication of colloidal Fe2O3 and CuO nanoparticles for thermite applications. TEM micrographs demonstrated mono-dispersed Fe2O3 and CuO with an average particle size of 3 and 15 nm respectively. XRD diffractograms demonstrated highly crystalline materials. SEM micrographs demonstrated a great tendency of the developed oxides to aggregate over drying process. The effective integration and dispersion of mono-dispersed colloidal thermite particles into energetic systems are vital for enhanced performance. Aluminum is of interest as highly energetic metal fuel. In this paper, synthesized Fe2O3 and CuO nanoparticles were re-dispersed in isopropyl alcohol (IPA) with aluminum nanoparticles using ultrasonic prope homogenizer. The colloidal thermite peraticles can be intgegrated into highly energetic system for subsequent nanocomposite development. Thanks to stabilization of colloidal CuO nanoparticles in IPA which could offer intimate mixing between oxidizer and metal fuel. The stabilization mechanism of CuO in IPA was correlated to steric stabilization with solvent molecules. This approach eliminated nanoparticle drying and the re-dispersion of dry aggregates into energetic materials. This manuscript shaded the light on the real development of colloidal thermite mixtures and their integration into highly energetic systems.

  19. Applications mechanisms of energetic efficiency in energy-intensive industries segments in Brazil: opportunities for current technological structures; Aplicacoes de mecanismos de eficiencia energetica em segmentos industriais energo-intensivos brasileiros: oportunidades relativas as atuais estruturas tecnologicas

    Energy Technology Data Exchange (ETDEWEB)

    Dorileo, Ivo Leandro [Universidade Federal do Mato Grosso (NIEPE/UFMT), Cuiaba, MT (Brazil). Nucleo Interdisciplinar de Estudos em Planejamento; Berni, Mauro Donizeti [Universidade Estadual de Campinas (NIPE/UNICAMP), SP (Brazil). Nucleo Interdisciplinar de Planejamento Energetico; Paccola, Jose Angelo; Silva Junior, Herculano Xavier da; Bernardes, Cyro Barbosa [MCPAR Engenharia, Campinas, SP (Brazil)

    2010-07-01

    This work presents energy efficiency mechanisms analysis in the Brazilian industrial sector. Significant energy savings can be made in this sector and rely on urgent widespread implementation of mechanisms. The experience of the developed countries is demonstrated and serves as base for the critical evaluation of the Brazilian situation, considering the current technological period, the investments and economic perspectives in industrial segments of pulp and paper, iron and steel and non-ferrous metals. (author)

  20. Observations of interplanetary energetic ion enhancements near magnetic sector boundaries

    International Nuclear Information System (INIS)

    Briggs, P.R.; Armstrong, T.P.

    1984-01-01

    We have examined all energetic medium nuclei (carbon, nitrogen, and oxygen) flux increases observed all the satellites IMP 7 and IMP 8 at 1 AU during Bartels rotations 1906-1974. After removing flare-related increases, the remaining 14 ''events'' were compared to interplanetary magnetic field and solar wind parameters. We have discovered a class of flux enhancements in which the ion increases occur close to the onset of magnetic sector boundary crossings. We interpret this observation as a facilitated access to 1 AU of energetic ions from the corona or chromopshere via the magnetic sector structure. It appears that this access is more significant for medium than for lighter nuclei, ''suggesting a possible charge- or rigidity-dependent transport mechanism

  1. Dynamic fracture and hot-spot modeling in energetic composites

    Science.gov (United States)

    Grilli, Nicolò; Duarte, Camilo A.; Koslowski, Marisol

    2018-02-01

    Defects such as cracks, pores, and particle-matrix interface debonding affect the sensitivity of energetic materials by reducing the time-to-ignition and the threshold pressure to initiate an explosion. Frictional sliding of preexisting cracks is considered to be one of the most important causes of localized heating. Therefore, understanding the dynamic fracture of crystalline energetic materials is of extreme importance to assess the reliability and safety of polymer-bonded explosives. Phase field damage model simulations, based on the regularization of the crack surface as a diffuse delta function, are used to describe crack propagation in cyclotetramethylene-tetranitramine crystals embedded in a Sylgard matrix. A thermal transport model that includes heat generation by friction at crack interfaces is coupled to the solution of crack propagation. 2D and 3D dynamic compression simulations are performed with different boundary velocities and initial distributions of cracks and interface defects to understand their effect on crack propagation and heat generation. It is found that, at an impact velocity of 400 m/s, localized damage at the particle-binder interface is of key importance and that the sample reaches temperatures high enough to create a hot-spot that will lead to ignition. At an impact velocity of 10 m/s, preexisting cracks advanced inside the particle, but the increase of temperature will not cause ignition.

  2. A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.

    Directory of Open Access Journals (Sweden)

    Jarosław Poznański

    Full Text Available Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the type of donor-acceptor pair. Interestingly, lengths of hydrogen bonds between a protein and a halogenated ligand are visibly shorter than those estimated for the same family of proteins in complexes with non-halogenated ligands. Taking into account the effect of halogenation on hydrogen bonding is thus important when evaluating structural and/or energetic parameters of ligand-protein complexes. All these observations are consistent with the concept that halogenation increases the acidity of the proximal amino/imino/hydroxyl groups and thus makes them better, i.e. stronger, H-bond donors.

  3. A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.

    Science.gov (United States)

    Poznański, Jarosław; Poznańska, Anna; Shugar, David

    2014-01-01

    Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the type of donor-acceptor pair. Interestingly, lengths of hydrogen bonds between a protein and a halogenated ligand are visibly shorter than those estimated for the same family of proteins in complexes with non-halogenated ligands. Taking into account the effect of halogenation on hydrogen bonding is thus important when evaluating structural and/or energetic parameters of ligand-protein complexes. All these observations are consistent with the concept that halogenation increases the acidity of the proximal amino/imino/hydroxyl groups and thus makes them better, i.e. stronger, H-bond donors.

  4. BONDING ALUMINUM METALS

    Science.gov (United States)

    Noland, R.A.; Walker, D.E.

    1961-06-13

    A process is given for bonding aluminum to aluminum. Silicon powder is applied to at least one of the two surfaces of the two elements to be bonded, the two elements are assembled and rubbed against each other at room temperature whereby any oxide film is ruptured by the silicon crystals in the interface; thereafter heat and pressure are applied whereby an aluminum-silicon alloy is formed, squeezed out from the interface together with any oxide film, and the elements are bonded.

  5. Copper wire bonding

    CERN Document Server

    Chauhan, Preeti S; Zhong, ZhaoWei; Pecht, Michael G

    2014-01-01

    This critical volume provides an in-depth presentation of copper wire bonding technologies, processes and equipment, along with the economic benefits and risks.  Due to the increasing cost of materials used to make electronic components, the electronics industry has been rapidly moving from high cost gold to significantly lower cost copper as a wire bonding material.  However, copper wire bonding has several process and reliability concerns due to its material properties.  Copper Wire Bonding book lays out the challenges involved in replacing gold with copper as a wire bond material, and includes the bonding process changes—bond force, electric flame off, current and ultrasonic energy optimization, and bonding tools and equipment changes for first and second bond formation.  In addition, the bond–pad metallurgies and the use of bare and palladium-coated copper wires on aluminum are presented, and gold, nickel and palladium surface finishes are discussed.  The book also discusses best practices and re...

  6. Hydrogen bond dynamics in bulk alcohols

    International Nuclear Information System (INIS)

    Shinokita, Keisuke; Cunha, Ana V.; Jansen, Thomas L. C.; Pshenichnikov, Maxim S.

    2015-01-01

    Hydrogen-bonded liquids play a significant role in numerous chemical and biological phenomena. In the past decade, impressive developments in multidimensional vibrational spectroscopy and combined molecular dynamics–quantum mechanical simulation have established many intriguing features of hydrogen bond dynamics in one of the fundamental solvents in nature, water. The next class of a hydrogen-bonded liquid—alcohols—has attracted much less attention. This is surprising given such important differences between water and alcohols as the imbalance between the number of hydrogen bonds, each molecule can accept (two) and donate (one) and the very presence of the hydrophobic group in alcohols. Here, we use polarization-resolved pump-probe and 2D infrared spectroscopy supported by extensive theoretical modeling to investigate hydrogen bond dynamics in methanol, ethanol, and isopropanol employing the OH stretching mode as a reporter. The sub-ps dynamics in alcohols are similar to those in water as they are determined by similar librational and hydrogen-bond stretch motions. However, lower density of hydrogen bond acceptors and donors in alcohols leads to the appearance of slow diffusion-controlled hydrogen bond exchange dynamics, which are essentially absent in water. We anticipate that the findings herein would have a potential impact on fundamental chemistry and biology as many processes in nature involve the interplay of hydrophobic and hydrophilic groups

  7. 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.; Bartlett, J.R.; Woolfrey, J.L.; Collins, G.A.

    2005-01-01

    Low temperature bonding of silicon wafers was achieved using sol-gel technology. The initial sol-gel chemistry of the coating solution was found to influence the mechanical properties of the resulting bonds. More precisely, the influence of parameters such as the alkoxide concentration, water-to-alkoxide molar ratio, pH, and solution aging on the final bond morphologies and interfacial fracture energy was studied. The thickness and density of the sol-gel coating were characterised using ellipsometry. The corresponding bonded specimens were investigated using attenuated total reflectance Fourier transformed infrared spectroscopy to monitor their chemical composition, infrared imaging to control bond integrity, and cross-sectional transmission electron microscopy to study their microstructure. Their interfacial fracture energy was measured using microindentation. An optimum water-to-alkoxide molar ratio of 10 and hydrolysis water at pH = 2 were found. Such conditions led to relatively dense films (> 90%), resulting in bonds with a fracture energy of 3.5 J/m 2 , significantly higher than those obtained using classical hydrophilic bonding (typically 1.5-2.5 J/m 2 ). Ageing of the coating solution was found to decrease the bond strength

  8. Hydrogen bond dynamics in bulk alcohols.

    Science.gov (United States)

    Shinokita, Keisuke; Cunha, Ana V; Jansen, Thomas L C; Pshenichnikov, Maxim S

    2015-06-07

    Hydrogen-bonded liquids play a significant role in numerous chemical and biological phenomena. In the past decade, impressive developments in multidimensional vibrational spectroscopy and combined molecular dynamics-quantum mechanical simulation have established many intriguing features of hydrogen bond dynamics in one of the fundamental solvents in nature, water. The next class of a hydrogen-bonded liquid--alcohols--has attracted much less attention. This is surprising given such important differences between water and alcohols as the imbalance between the number of hydrogen bonds, each molecule can accept (two) and donate (one) and the very presence of the hydrophobic group in alcohols. Here, we use polarization-resolved pump-probe and 2D infrared spectroscopy supported by extensive theoretical modeling to investigate hydrogen bond dynamics in methanol, ethanol, and isopropanol employing the OH stretching mode as a reporter. The sub-ps dynamics in alcohols are similar to those in water as they are determined by similar librational and hydrogen-bond stretch motions. However, lower density of hydrogen bond acceptors and donors in alcohols leads to the appearance of slow diffusion-controlled hydrogen bond exchange dynamics, which are essentially absent in water. We anticipate that the findings herein would have a potential impact on fundamental chemistry and biology as many processes in nature involve the interplay of hydrophobic and hydrophilic groups.

  9. 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

  10. Silver(I) complexes of the weakly coordinating solvents SO(2) and CH(2)Cl(2): crystal structures, bonding, and energetics of [Ag(OSO)][Al{OC(CF(3))(3)}(4)], [Ag(OSO)(2/2)][SbF(6)], and [Ag(CH(2)Cl(2))(2)][SbF(6)].

    Science.gov (United States)

    Decken, Andreas; Knapp, Carsten; Nikiforov, Grigori B; Passmore, Jack; Rautiainen, J Mikko; Wang, Xinping; Zeng, Xiaoqing

    2009-06-22

    Pushing the limits of coordination chemistry: The most weakly coordinated silver complexes of the very weakly coordinating solvents dichloromethane and liquid sulfur dioxide were prepared. Special techniques at low temperatures and the use of weakly coordinating anions allowed structural characterization of [Ag(OSO)][Al{OC(CF(3))(3)}(4)], [Ag(OSO)(2/2)][SbF(6)], and [Ag(Cl(2)CH(2))(2)][SbF(6)] (see figure). An investigation of the bonding shows that these complexes are mainly stabilized by electrostatic monopole-dipole interactions.The synthetically useful solvent-free silver(I) salt Ag[Al(pftb)(4)] (pftb=--OC(CF(3))(3)) was prepared by metathesis reaction of Li[Al(pftb)(4)] with Ag[SbF(6)] in liquid SO(2). The solvated complexes [Ag(OSO)][Al(pftb)(4)], [Ag(OSO)(2/2)][SbF(6)], and [Ag(CH(2)Cl(2))(2)][SbF(6)] were prepared and isolated by special techniques at low temperatures and structurally characterized by single-crystal X-ray diffraction. The SO(2) complexes provide the first examples of coordination of the very weak Lewis base SO(2) to silver(I). The SO(2) molecule in [Ag(OSO)][Al(pftb)(4)] is eta(1)-O coordinated to Ag(+), while the SO(2) ligands in [Ag(OSO)(2/2)][SbF(6)] bridge two Ag(+) ions in an eta(2)-O,O' (trans,trans) manner. [Ag(CH(2)Cl(2))(2)][SbF(6)] contains [Ag(CH(2)Cl(2))(2)](+) ions linked through [SbF(6)](-) ions to give a polymeric structure. The solid-state silver(I) ion affinities (SIA) of SO(2) and CH(2)Cl(2), based on bond lengths and corresponding valence units in the corresponding complexes and tensimetric titrations of Ag[Al(pftb)(4)] and Ag[SbF(6)] with SO(2) vapor, show that SO(2) is a weaker ligand to Ag(+) than the commonly used weakly coordinating solvent CH(2)Cl(2) and indicated that binding strength of SO(2) to silver(I) in the silver(I) salts increases with increasing size of the corresponding counteranion ([Al(pftb)(4)](-)>[SbF(6)](-)). The experimental findings are in good agreement with theoretical gas-phase ligand

  11. Optimization of some eco-energetic systems

    International Nuclear Information System (INIS)

    Purica, I.; Pavelescu, M.; Stoica, M.

    1976-01-01

    An optimization problem of two eco-energetic systems is described. The first one is close to the actual eco-energetic system in Romania, while the second is a new one, based on nuclear energy as primary source and hydrogen energy as secondary source. The optimization problem solved is to find the optimal structure of the systems so that the objective functions adopted, namely unitary energy cost C and total pollution P, to be minimum at the same time. The problem can be modelated with a bimatrix cooperative mathematical game without side payments. We demonstrate the superiority of the new eco-energetic system. (author)

  12. Running Economy from a Muscle Energetics Perspective

    Directory of Open Access Journals (Sweden)

    Jared R. Fletcher

    2017-06-01

    Full Text Available The economy of running has traditionally been quantified from the mass-specific oxygen uptake; however, because fuel substrate usage varies with exercise intensity, it is more accurate to express running economy in units of metabolic energy. Fundamentally, the understanding of the major factors that influence the energy cost of running (Erun can be obtained with this approach. Erun is determined by the energy needed for skeletal muscle contraction. Here, we approach the study of Erun from that perspective. The amount of energy needed for skeletal muscle contraction is dependent on the force, duration, shortening, shortening velocity, and length of the muscle. These factors therefore dictate the energy cost of running. It is understood that some determinants of the energy cost of running are not trainable: environmental factors, surface characteristics, and certain anthropometric features. Other factors affecting Erun are altered by training: other anthropometric features, muscle and tendon properties, and running mechanics. Here, the key features that dictate the energy cost during distance running are reviewed in the context of skeletal muscle energetics.

  13. ENERGETIC FERMI/LAT GRB 100414A: ENERGETIC AND CORRELATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Urata, Yuji; Tsai, Patrick P. [Institute of Astronomy, National Central University, Chung-Li 32054, Taiwan (China); Huang, Kuiyun [Academia Sinica Institute of Astronomy and Astrophysics, Taipei 106, Taiwan (China); Yamaoka, Kazutaka [Department of Physics and Mathematics, Aoyama Gakuin University, 5-10-1, Fuchinobe, Sayamihara 229-8558 (Japan); Tashiro, Makoto S., E-mail: urata@astro.ncu.edu.tw [Department of Physics, Saitama University, Shimo-Okubo, Saitama 338-8570 (Japan)

    2012-03-20

    This study presents multi-wavelength observational results for energetic GRB 100414A with GeV photons. The prompt spectral fitting using Suzaku/WAM data yielded spectral peak energies of E{sup src}{sub peak} of 1458.7{sup +132.6}{sub -106.6} keV and E{sub iso} of 34.5{sup +2.0}{sub -1.8} Multiplication-Sign 10{sup 52} erg with z = 1.368. The optical afterglow light curves between 3 and 7 days were effectively fitted according to a simple power law with a temporal index of {alpha} = -2.6 {+-} 0.1. The joint light curve with earlier Swift/UVOT observations yields a temporal break at 2.3 {+-} 0.2 days. This was the first Fermi/LAT detected event that demonstrated the clear temporal break in the optical afterglow. The jet opening angle derived from this temporal break was 5.{sup 0}8, consistent with those of other well-observed long gamma-ray bursts (GRBs). The multi-wavelength analyses in this study showed that GRB 100414A follows E{sup src}{sub peak}-E{sub iso} and E{sup src}{sub peak}-E{sub {gamma}} correlations. The late afterglow revealed a flatter evolution with significant excesses at 27.2 days. The most straightforward explanation for the excess is that GRB 100414A was accompanied by a contemporaneous supernova. The model light curve based on other GRB-SN events is marginally consistent with that of the observed light curve.

  14. Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom

    Science.gov (United States)

    Ding, Xin; Tuikka, Matti; Hirva, Pipsa; Haukka, Matti

    2017-09-01

    Halogen bonding between [Ru(bpy)(CO)2(S-SCN)2] (bpy = 2,2'-bipyridine), I2 was studied by co-crystallising the metal compound and diiodine from dichloromethane. The only observed crystalline product was found to be [Ru(bpy)(CO)2(S-SCN)2]ṡI2 with only one NCSṡṡṡI2 halogen bond between I2 and the metal coordinated S atom of one of the thiocyanate ligand. The dangling nitrogen atoms were not involved in halogen bonding. However, computational analysis suggests that there are no major energetic differences between the NCSṡṡṡI2 and SCNṡṡṡI2 bonding modes. The reason for the observed NCSṡṡṡI2 mode lies most probably in the more favourable packing effects rather than energetic preferences between NCSṡṡṡI2 and SCNṡṡṡI2 contacts.

  15. Report for MaRIE Drivers Workshop on needs for energetic material's studies.

    Energy Technology Data Exchange (ETDEWEB)

    Specht, Paul Elliott [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2018-01-01

    Energetic materials (i.e. explosives, propellants, and pyrotechnics) have complex mesoscale features that influence their dynamic response. Direct measurement of the complex mechanical, thermal, and chemical response of energetic materials is critical for improving computational models and enabling predictive capabilities. Many of the physical phenomena of interest in energetic materials cover time and length scales spanning several orders of magnitude. Examples include chemical interactions in the reaction zone, the distribution and evolution of temperature fields, mesoscale deformation in heterogeneous systems, and phase transitions. This is particularly true for spontaneous phenomena, like thermal cook-off. The ability for MaRIE to capture multiple length scales and stochastic phenomena can significantly advance our understanding of energetic materials and yield more realistic, predictive models.

  16. Mechanism of C-C and C-H bond cleavage in ethanol oxidation reaction on Cu2O(111): a DFT-D and DFT+U study.

    Science.gov (United States)

    Xu, Han; Miao, Bei; Zhang, Minhua; Chen, Yifei; Wang, Lichang

    2017-10-04

    The performance of transition metal catalysts for ethanol oxidation reaction (EOR) in direct ethanol fuel cells (DEFCs) may be greatly affected by their oxidation. However, the specific effect and catalytic mechanism for EOR of transition metal oxides are still unclear and deserve in-depth exploitation. Copper as a potential anode catalyst can be easily oxidized in air. Thus, in this study, we investigated C-C and C-H bond cleavage reactions of CH x CO (x = 1, 2, 3) species in EOR on Cu 2 O(111) using PBE+U calculations, as well as the specific effect of +U correction on the process of adsorption and reaction on Cu 2 O(111). It was revealed that the catalytic performance of Cu 2 O(111) for EOR was restrained compared with that of Cu(100). Except for the C-H cleavage of CH 2 CO, all the reaction barriers for C-C and C-H cleavage were higher than those on Cu(100). The most probable pathway for CH 3 CO to CHCO on Cu 2 O(111) was the continuous dehydrogenation reaction. Besides, the barrier for C-C bond cleavage increased due to the loss of H atoms in the intermediate. Moreover, by the comparison of the traditional GGA/PBE method and the PBE+U method, it could be concluded that C-C cleavage barriers would be underestimated without +U correction, while C-H cleavage barriers would be overestimated. +U correction was proved to be necessary, and the reaction barriers and the values of the Hubbard U parameter had a proper linear relationship.

  17. Testing Bonds Between Brittle And Ductile Films

    Science.gov (United States)

    Wheeler, Donald R.; Ohsaki, Hiroyuki

    1989-01-01

    Simple uniaxial strain test devised to measure intrinsic shear strength. Brittle film deposited on ductile stubstrate film, and combination stretched until brittle film cracks, then separates from substrate. Dimensions of cracked segments related in known way to tensile strength of brittle film and shear strength of bond between two films. Despite approximations and limitations of technique, tests show it yields semiquantitative measures of bond strengths, independent of mechanical properties of substrates, with results reproducible with plus or minus 6 percent.

  18. Energetics and dynamics of the non-natural fluorescent 4AP:DAP base pair

    KAUST Repository

    Chawla, Mohit

    2018-01-02

    The fluorescent non-natural 4-aminophthalimide (4AP) base, when paired to the complementary 2,4-diaminopyrimidine (DAP) nucleobase, is accommodated in a B-DNA duplex being efficiently recognized and incorporated by DNA polymerases. To complement the experimental studies and rationalize the impact of the above non-natural bases on the structure, stability and dynamics of nucleic acid structures, we performed quantum mechanics (QM) calculations along with classical molecular dynamics (MD) simulations. QM calculations were initially focused on the geometry and energetics of the 4AP:DAP non-natural pair and of H-bonded base pairs between 4AP and all the natural bases in their classical Watson-Crick geometries. The QM calculations indicate that the 4AP:DAP pair, despite the fact that it can form 3 H-bonds in a classic Watson-Crick geometry, has a stability comparable to the A:T pair. Then, we extended the study to reverse Watson-Crick geometries, characteristic of parallel strands. MD simulations were carried out on two 13-mer DNA duplexes, featuring a central 4AP:DAP or A:T pair, respectively. No major structural deformation of the duplex was observed during the MD simulation. Snapshots from the MD simulations were subjected to QM calculations to investigate the 4AP:DAP interaction energy when embedded into a duplex structure, and to investigate the impact of the two non-natural bases on the stacking interactions with adjacent bases in the DNA duplex. We found a slight increase in stacking interactions involving the 4AP:DAP pair, counterbalanced by a moderate decrease in H-bonding interactions of the 4AP:DAP and of the adjacent base pairs in the duplex. The results of our study are in agreement with experimental data and complement them by providing an insight into which factors contribute positively and which factors contribute negatively to the structural compatibility of the fluorescent 4AP:DAP pair with a B-DNA structure.

  19. Ab Initio Ligand Field Molecular Mechanics and the Nature of Metal-Ligand π-Bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine Spin Crossover Complexes.

    Science.gov (United States)

    Deeth, Robert J; Halcrow, Malcolm A; Kershaw Cook, Laurence J; Raithby, Paul R

    2018-04-06

    A ligand field molecular mechanics (LFMM) force field has been constructed for the spin states of [Fe(bpp) 2 ] 2+ (bpp=2,6-di(pyrazol-1-yl)pyridine) and related complexes. A new charge scheme is employed which interpolates between partial charges for neutral bpp and protonated [H 3 bpp] 3+ to achieve a target metal charge. The LFMM angular overlap model (AOM) parameters are fitted to fully ab initio d orbital energies. However, several AOM parameter sets are possible. The ambiguity is resolved by calculating the Jahn-Teller distortion mode for high spin, which indicates that in [Fe(bpp) 2 ] 2+ pyridine is a π-acceptor and pyrazole a weak π-donor. The alternative fit, assumed previously, where both ligands act as π-donors leads to an inconsistent distortion. LFMM optimisations in the presence of [BF 4 ] - or [PF 6 ] - anions are in good agreement with experiment and the model also correctly predicts the spin state energetics for 3-pyrazolyl substituents where the interactions are mainly steric. However, for 4-pyridyl or 4-pyrazolyl substituents, LFMM only treats the electrostatic contribution which, for the pyridyl substituents, generates a fair correlation with the spin crossover transition temperatures, T 1/2 , but in the reverse sense to the dominant electronic effect. Thus, LFMM generates its smallest spin state energy difference for the substituent with the highest T 1/2 . One parameter set for all substituted bpp ligands is insufficient and further LFMM development will be required. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Bond graph modelling of engineering systems: theory, applications and software support

    National Research Council Canada - National Science Library

    Borutzky, Wolfgang; Margolis, Donald L

    2011-01-01

    ... way such that analytical or computer response predictions can be straightforwardly carried out. Bond graphs are a concise pictorial representation of all types of interacting energetic systems. In my experience working with engineers on the development of complex systems it is obvious that these systems suffer from thermal problems, structural problems, vibration and noise problems, and control and stability issues that do not fit into a single discipline. Bond graphs provide the link by which all these different ...

  1. Covalently bonded ionic liquid onto cellulose for fast adsorption and efficient separation of Cr(VI): Batch, column and mechanism investigation.

    Science.gov (United States)

    Dong, Zhen; Zhao, Long

    2018-06-01

    Combining the advantages of both cellulose and ionic liquid, ionic liquid functionalized cellulose (ILFC) as adsorbent was prepared through radiation grafting glycidyl methacrylate onto cellulose microsphere following by reaction with ionic liquid 1-aminopropyl-3-methyl imidazolium nitrate. Its adsorption properties towards Cr(VI) were investigated in batch and column experiments. In batch experiments, the adsorption kinetics was well fitted with pseudo-second-order mode with equilibrium time of 2 h and the adsorption capacity reached 181.8 mg/g at pH 2 calculated from Langmuir model. In fixed column, both Yoon-Nelson and Thomas models gave satisfactory fit to experimental data and breakthrough curves, and equilibrium adsorption capacity calculated by Thomas model was 161.0 mg/g. Moreover, ILFC exhibited high selectivity towards Cr(VI) even in synthetic chrome-plating wastewater. Besides, adsorption/desorption test revealed ILFC can be regenerated and reused several times without obvious decrease in adsorbed amount. The adsorption process was demonstrated to anion exchange-reduction mechanism via XPS analysis. Copyright © 2018 Elsevier Ltd. All rights reserved.

  2. Calcification mechanism and bony bonding studies of calcium carbonate and composite aluminosilicate/calcium phosphate applied as biomaterials by using radioactivation methods

    International Nuclear Information System (INIS)

    Oudadesse, H.; Derrien, A.C.; Lucas-Girot, A.; Martin, S.; Cathelieau, G.

    2007-01-01

    Bony grafts are used as a filling biomaterial for defective bone. The introduction of new range of synthetic materials offers to surgeons additional possibilities to avoid virus transmission risks by using natural grafts in bony surgery. In this work, two materials, synthetic calcium carbonate and composite aluminosilicate/calcium phosphate were synthesized by an original method and experimented 'in vivo' as biomaterials for bony filling. Extracted biopsies were studied by several physico chemical and biological methods. The aim was to evaluate the kinetic resorption and bioconsolidation of these materials. We focused on the bioconsolidation between implant and bone by realising cartographies from the implant to the bone and on the calcification mechanism by determination of the origin of Ca and Sr responsible of the neo-formed bone. Neutron activation analysis (NAA), radiotracers 45 Ca* and 85 Sr* and proton-induced X-ray emission (PIXE) were used. Concerning the synthetic calcium carbonate, results show that twelve months after implantation, the mineral composition of implant becomes similar to that of the mature bone. The neoformed bone is composed with Ca and Sr coming from the organism when the Ca and Sr of the implant were progressively eliminated. Concerning the composite geopolymer/calcium phosphate, PIXE and histological studies reveal the intimate links between the bone and the implant starting with the first month after implantation. (author)

  3. Hydro energetic inventory study from Chapecozinho river

    International Nuclear Information System (INIS)

    Pimenta, S.C.; Sureck, M.A.A.; Nascimento, P.R.; Kawasaki, M.; Silva Felipe, R. da.

    1990-01-01

    The Hydro energetic Inventory Study in Chapecozinho River Basin, Brazil is described, comparing the proposed results in 1979 with the actual review in 1989. An analysis for solution the socio-economic and environment problems is also presented. (author)

  4. Energetic particle observations at the subsolar magnetopause

    Directory of Open Access Journals (Sweden)

    A. A. Eccles

    Full Text Available The pitch-angle distributions (PAD of energetic particles are examined as the ISEE-1 satellite crosses the Earth’s magnetopause near the subsolar point. The investigation focuses on the possible existence of a particular type of distribution that would be associated with a source of energetic particles in the high-latitude magnetosphere. PADs, demonstrating broad, persistent field-aligned fluxes filling a single hemisphere (upper/northern or lower/southern, were observed just sunward of the magnetopause current layer for an extended period of many minutes. These distributions are a direct prediction of a possible source of energetic particles located in the high altitude dayside cusp and we present five examples in detail of the three-dimensional particle distributions to demonstrate their existence. From these results, other possible causes of such PADs are examined.

    Key words. Magnetospheric physics (energetic particles, precipitating; magnetopause, cusp and boundary layers; magnetospheric configuration and dynamics

  5. Global Positioning System (GPS) Energetic Particle Data

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Energetic particle data from the CXD and BDD instrument on the GPS constellation are available to the space weather research community. The release of these data...

  6. Organization of the national energetic institutions

    International Nuclear Information System (INIS)

    Waltenberg, D.A.M.

    1983-01-01

    This text broaches, in a critical pourt of view, the organization of national energetic institutions, the need of a law revision, the problem of the rising of tariff and shows the decisions of GC01 [pt

  7. 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.

  8. Transversely Compressed Bonded Joints

    DEFF Research Database (Denmark)

    Hansen, Christian Skodborg; Schmidt, Jacob Wittrup; Stang, Henrik

    2012-01-01

    The load capacity of bonded joints can be increased if transverse pressure is applied at the interface. The transverse pressure is assumed to introduce a Coulomb-friction contribution to the cohesive law for the interface. Response and load capacity for a bonded single-lap joint was derived using...

  9. Dilemmas in zirconia bonding: A review

    Directory of Open Access Journals (Sweden)

    Obradović-Đuričić Kosovka

    2013-01-01

    Full Text Available This article presents a literature review on the resin bond to zirconia ceramic. Modern esthetic dentistry has highly recognized zirconia, among other ceramic materials. Biocompatibility of zirconia, chemical and dimensional stability, excellent mechanical properties, all together could guarantee optimal therapeutical results in complex prosthodontic reconstruction. On the other hand, low thermal degradation, aging of zirconia as well as problematic bonding of zirconia framework to dental luting cements and tooth structures, opened the room for discussion concerning their clinical durability. The well known methods of mechanical and chemical bonding used on glass-ceramics are not applicable for use with zirconia. Therefore, under critical clinical situations, selection of the bonding mechanism should be focused on two important points: high initial bond strength value and long term bond strength between zirconia-resin interface. Also, this paper emphases the use of phosphate monomer luting cements on freshly air-abraded zirconia as the simplest and most effective way for zirconia cementation procedure today.

  10. Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field

    National Research Council Canada - National Science Library

    Bunte, Steven

    2000-01-01

    To investigate the mechanical and other condensed phase properties of energetic materials using atomistic simulation techniques, the COMPASS force field has been expanded to include high-energy nitro functional groups...

  11. Nuclear energetics all over the world

    International Nuclear Information System (INIS)

    Wojcik, T.

    2000-01-01

    The actual state and tendencies of nuclear power further development for different world regions have been presented and discussed. The problem of safety of energetic nuclear reactors, radioactive waste management and related problems have been discussed in respect of regulations in different countries. The economical aspects of nuclear energetics in comparison with different fossil fuel power plants exploitation costs has been presented as well. The official state of international organizations (IAEA, WANO, HASA etc.) have been also shown in respect to subject presented

  12. Corporate Bonds in Denmark

    DEFF Research Database (Denmark)

    Tell, Michael

    2015-01-01

    Corporate financing is the choice between capital generated by the corporation and capital from external investors. However, since the financial crisis shook the markets in 2007–2008, financing opportunities through the classical means of financing have decreased. As a result, corporations have...... to think in alternative ways such as issuing corporate bonds. A market for corporate bonds exists in countries such as Norway, Germany, France, the United Kingdom and the United States, while Denmark is still behind in this trend. Some large Danish corporations have instead used foreign corporate bonds...... markets. However, NASDAQ OMX has introduced the First North Bond Market in December 2012 and new regulatory framework came into place in 2014, which may contribute to a Danish based corporate bond market. The purpose of this article is to present the regulatory changes in Denmark in relation to corporate...

  13. Screening in crystalline liquids protects energetic carriers in hybrid perovskites

    Science.gov (United States)

    Zhu, Haiming; Miyata, Kiyoshi; Fu, Yongping; Wang, Jue; Joshi, Prakriti; Niesner, Daniel; Williams, Kristopher; Jin, Song; Zhu, Xiaoyang

    Hybrid lead halide perovskites exhibit carrier properties that resemble those of pristine nonpolar semiconductors despite static and dynamic disorder, but how carriers are protected from efficient scattering with charged defects and optical phonons is unknown. Here, we reveal the carrier protection mechanism by comparing three single-crystal lead bromide perovskites: CH3NH3PbBr3, CH(NH2)2PbBr3, and CsPbBr3. We observed hot fluorescence emission from energetic carriers with 102 picosecond lifetimes in CH3NH3PbBr3 or CH(NH,SUB>2)2PbBr3, but not in CsPbBr3. The hot fluorescence is correlated with liquid-like molecular reorientational motions, suggesting that dynamic screening protects energetic carriers via solvation or large polaron formation on time scales competitive with that of ultrafast cooling. Similar protections likely exist for band-edge carriers. The long-lived energetic carriers may enable hot-carrier solar cells with efficiencies exceeding the Shockley-Queisser limit. This work was supported by U.S. Department of Energy Grant ER46980, National Science Foundation, Grant DMR 1420634 (MRSEC), and Department of Energy Award DE-FG02-09ER46664.

  14. Structure of Energetic Particle Mediated Shocks Revisited

    International Nuclear Information System (INIS)

    Mostafavi, P.; Zank, G. P.; Webb, G. M.

    2017-01-01

    The structure of collisionless shock waves is often modified by the presence of energetic particles that are not equilibrated with the thermal plasma (such as pickup ions [PUIs] and solar energetic particles [SEPs]). This is relevant to the inner and outer heliosphere and the Very Local Interstellar Medium (VLISM), where observations of shock waves (e.g., in the inner heliosphere) show that both the magnetic field and thermal gas pressure are less than the energetic particle component pressures. Voyager 2 observations revealed that the heliospheric termination shock (HTS) is very broad and mediated by energetic particles. PUIs and SEPs contribute both a collisionless heat flux and a higher-order viscosity. We show that the incorporation of both effects can completely determine the structure of collisionless shocks mediated by energetic ions. Since the reduced form of the PUI-mediated plasma model is structurally identical to the classical cosmic ray two-fluid model, we note that the presence of viscosity, at least formally, eliminates the need for a gas sub-shock in the classical two-fluid model, including in that regime where three are possible. By considering parameters upstream of the HTS, we show that the thermal gas remains relatively cold and the shock is mediated by PUIs. We determine the structure of the weak interstellar shock observed by Voyager 1 . We consider the inclusion of the thermal heat flux and viscosity to address the most general form of an energetic particle-thermal plasma two-fluid model.

  15. Structure of Energetic Particle Mediated Shocks Revisited

    Energy Technology Data Exchange (ETDEWEB)

    Mostafavi, P.; Zank, G. P. [Department of Space Science, University of Alabama in Huntsville, Huntsville, AL 35899 (United States); Webb, G. M. [Center for Space Plasma and Aeronomic Research (CSPAR), University of Alabama in Huntsville, Huntsville, AL 35899 (United States)

    2017-05-20

    The structure of collisionless shock waves is often modified by the presence of energetic particles that are not equilibrated with the thermal plasma (such as pickup ions [PUIs] and solar energetic particles [SEPs]). This is relevant to the inner and outer heliosphere and the Very Local Interstellar Medium (VLISM), where observations of shock waves (e.g., in the inner heliosphere) show that both the magnetic field and thermal gas pressure are less than the energetic particle component pressures. Voyager 2 observations revealed that the heliospheric termination shock (HTS) is very broad and mediated by energetic particles. PUIs and SEPs contribute both a collisionless heat flux and a higher-order viscosity. We show that the incorporation of both effects can completely determine the structure of collisionless shocks mediated by energetic ions. Since the reduced form of the PUI-mediated plasma model is structurally identical to the classical cosmic ray two-fluid model, we note that the presence of viscosity, at least formally, eliminates the need for a gas sub-shock in the classical two-fluid model, including in that regime where three are possible. By considering parameters upstream of the HTS, we show that the thermal gas remains relatively cold and the shock is mediated by PUIs. We determine the structure of the weak interstellar shock observed by Voyager 1 . We consider the inclusion of the thermal heat flux and viscosity to address the most general form of an energetic particle-thermal plasma two-fluid model.

  16. Reliability improvement of wire bonds subjected to fatigue stresses.

    Science.gov (United States)

    Ravi, K. V.; Philofsky, E. M.

    1972-01-01

    The failure of wire bonds due to repeated flexure when semiconductor devices are operated in an on-off mode has been investigated. An accelerated fatigue testing apparatus was constructed and the major fatigue variables, aluminum alloy composition, and bonding mechanism, were tested. The data showed Al-1% Mg wires to exhibit superior fatigue characteristics compared to Al-1% Cu or Al-1% Si and ultrasonic bonding to be better than thermocompression bonding for fatigue resistance. Based on these results highly reliable devices were fabricated using Al-1% Mg wire with ultrasonic bonding which withstood 120,000 power cycles with no failures.

  17. Advances in modeling and design of adhesively bonded systems

    CERN Document Server

    Kumar, S

    2013-01-01

    The book comprehensively charts a way for industry to employ adhesively bonded joints to make systems more efficient and cost-effective Adhesively bonded systems have found applications in a wide spectrum of industries (e.g., aerospace, electronics, construction, ship building, biomedical, etc.) for a variety of purposes. Emerging adhesive materials with improved mechanical properties have allowed adhesion strength approaching that of the bonded materials themselves. Due to advances in adhesive materials and the many potential merits that adhesive bonding offers, adhesive bonding has replac

  18. Mechanics

    CERN Document Server

    Hartog, J P Den

    1961-01-01

    First published over 40 years ago, this work has achieved the status of a classic among introductory texts on mechanics. Den Hartog is known for his lively, discursive and often witty presentations of all the fundamental material of both statics and dynamics (and considerable more advanced material) in new, original ways that provide students with insights into mechanical relationships that other books do not always succeed in conveying. On the other hand, the work is so replete with engineering applications and actual design problems that it is as valuable as a reference to the practicing e

  19. Thermal and bonding properties of nano size carbon black filled PDMS

    CSIR Research Space (South Africa)

    Chen, H

    2009-12-01

    Full Text Available is varied from 10% to 25%. The mechanical property is characterized by testing the bond strength of the bond between pure PDMS and PDMS-CB composite. The bond between pure PDMS and 10% carbon black filled PDMS broke at 0.72 MPa. The bond has become very...

  20. Hydrogen-bonded intermediates and transition states during spontaneous and acid-catalyzed hydrolysis of the carcinogen (+)-anti-BPDE.

    Science.gov (United States)

    Palenik, Mark C; Rodriguez, Jorge H

    2014-07-07

    Understanding mechanisms of (+)-anti-BPDE detoxification is crucial for combating its mutagenic and potent carcinogenic action. However, energetic-structural correlations of reaction intermediates and transition states during detoxification via hydrolysis are poorly understood. To gain mechanistic insight we have computationally characterized intermediate and transition species associated with spontaneous and general-acid catalyzed hydrolysis of (+)-anti-BPDE. We studied the role of cacodylic acid as a proton donor in the rate limiting step. The computed activation energy (ΔG‡) is in agreement with the experimental value for hydrolysis in a sodium cacodylate buffer. Both types of, spontaneous and acid catalyzed, BPDE hydrolysis can proceed through low-entropy hydrogen bonded intermediates prior to formation of transition states whose energies determine reaction activation barriers and rates.