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Sample records for surface structural energetics

  1. Structure and energetics of bimetallic surface confined alloys

    Bergbreiter, Andreas; Roetter, Ralf T.; Engstfeld, Albert K.; Hoster, Harry E.; Behm, R. Juergen [Institute of Surface Chemistry and Catalysis, Ulm University (Germany); Gross, Axel [Institute for Theoretical Chemistry, Ulm University (Germany)

    2009-07-01

    The atomic distribution in a number of A{sub x}B{sub 1-x}/B type surface alloys was determined by STM imaging with chemical contrast and statistically evaluated. Whereas in the systems Au{sub x}Pt{sub 1-x}/Pt(111), Ag{sub x}Pt{sub 1-x}/Pt(111), and Pd{sub x}Ru{sub 1-x}/Ru(0001) we find preferences for larger homoatomic aggregates, the atom distribution in Pt{sub x}Ru{sub 1-x}/Ru(0001) and Ag{sub x}Pd{sub 1-x}/Pd(111) is very close to a random one[1]. In Ag{sub x}Pd{sub 1-x}/Pd(111), our data show a small tendency towards clustering for x{sub Ag}<0.5, whereas at x{sub Ag}>0.5 this is reversed to a slight preference for heteroatomic neighborhoods. Based on these experimental results, we have derived effective cluster interaction energies for all surface alloys. These allow us to calculate phase diagrams for the surface alloys that we compare to predictions from theoretical work and to the behaviour of the corresponding bulk systems. We also discuss in how far the different atom distributions affect chemical and catalytic properties of the surface alloys.

  2. Contaminant Organic Complexes: Their Structure and Energetics in Surface Decontamination Processes

    Satish C. B. Myneni

    2005-01-01

    Siderophores are biological macromolecules (400-2000 Da) released by bacteria in iron limiting situations to sequester Fe from iron oxyhydroxides and silicates in the natural environment. These molecules contain hydroxamate and phenolate functional groups, and exhibit very high affinity for Fe 3+ . While several studies were conducted to understand the behavior of siderophores and their application to the metal sequestration and mineral dissolution, only a few of them have examined the molecular structure of siderophores and their interactions with metals and mineral surfaces in aqueous solutions. Improved understanding of the chemical state of different functional moieties in siderophores can assist in the application of these biological molecules in actinide separation, sequestration and decontamination processes. The focus of our research group is to evaluate the (a) functional group chemistry of selected siderophores and their metal complexes in aqueous solutions, and (b) the nature of siderophore interactions at the mineral-water interfaces. We selected desferrioxamine B (desB), a hydroxamate siderophore, and its small structural analogue, acetohydroxamic acid (aHa), for this investigation. We examined the functional group chemistry of these molecules as a function of pH, and their complexation with aqueous and solid phase Fe(III). For solid phase Fe, we synthesized all naturally occurring Fe(III)-oxyhydroxides (goethite, lepidocrocite, akaganeite, feroxyhite) and hematite. We also synthesized Fe-oxides (goethite and hematite) of different sizes to evaluate the influence of particle size on mineral dissolution kinetics. We used a series of molecular techniques to explore the functional group chemistry of these molecules and their complexes. Infrared spectroscopy is used to specifically identify the variations in oxime group as a function of pH and Fe(III) complexation. Resonance Raman spectroscopy was used to evaluate the nature of hydroxamate binding in the

  3. Structural energetics of noble metals

    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)

  4. Furan interaction with the Si(001)-(2 x 2) surface: structural, energetics, and vibrational spectra from first-principles

    Miotto, R; Ferraz, A C

    2009-01-01

    In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of furan on the silicon (001) surface. A direct comparison of different adsorption structures with x-ray photoelectron spectroscopy (XPS), ultra-violet photoelectron spectroscopy (UPS), high resolution electron energy loss spectroscopy (HREELS), near edge x-ray absorption fine structure (NEXAFS), and high resolution spectroscopy experimental data allows us to identify the [4+2 ] cycloaddition reaction as the most probable adsorbate. In addition, theoretical scanning tunnelling microscopy (STM) images are presented, with a view to contributing to further experimental investigations.

  5. Modelling of energetic molecule-surface interactions

    Kerford, M.

    2000-09-01

    This thesis contains the results of molecular dynamics simulations of molecule-surface interactions, looking particularly at fullerene molecules and carbon surfaces. Energetic impacts of fullerene molecules on graphite create defect craters. The relationship between the parameters of the impacting molecule and the parameters of the crater axe examined and found to be a function of the energy and velocity of the impacting molecule. Less energetic fullerene molecules can be scattered from a graphite surface and the partitioning of energy after a scattering event is investigated. It is found that a large fraction of the kinetic energy retained after impact is translational energy, with a small fraction of rotational energy and a number of vibrational modes. At impact energies where the surface is not broken and at normal incidence, surface waves axe seen to occur. These waves axe used to develop a method of desorbing molecules from a graphite surface without damage to either the surface or the molecules being desorbed. A number of fullerene molecules are investigated and ways to increase the desorption yield are examined. It is found that this is a successful technique for desorbing large numbers of intact molecules from graphite. This technique could be used for desorbing intact molecules into a gas phase for mass spectrometric analysis. (author)

  6. Enhancing Reactivity in Structural Energetic Materials

    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.

  7. Structure of Energetic Particle Mediated Shocks Revisited

    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.

  8. Structure of Energetic Particle Mediated Shocks Revisited

    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.

  9. Mechanisms and energetics of surface atomic processes

    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

  10. Liquid surface model for carbon nanotube energetics

    Solov'yov, Ilia; Mathew, Maneesh; Solov'yov, Andrey V.

    2008-01-01

    an important insight in the energetics and stability of nanotubes of different chirality and might be important for the understanding of nanotube growth process. For the computations we use empirical Brenner and Tersoff potentials and discuss their applicability to the study of carbon nanotubes. From......In the present paper we developed a model for calculating the energy of single-wall carbon nanotubes of arbitrary chirality. This model, which we call as the liquid surface model, predicts the energy of a nanotube with relative error less than 1% once its chirality and the total number of atoms...... the calculated energies we determine the elastic properties of the single-wall carbon nanotubes (Young modulus, curvature constant) and perform a comparison with available experimental measurements and earlier theoretical predictions....

  11. Structure and energetics correlations in some chlorohydroxypyridines

    Miranda, Margarida S.; Matos, Maria Agostinha R.; Morais, Victor M.F.

    2013-01-01

    Highlights: • Study of the structure and energetics of some chlorohydroxypyridines. • Enthalpies of formation and sublimation were determined by calorimetric techniques. • Structure and energy correlations were established. • Quantum chemical calculations allowed estimation of enthalpies of formation. -- Abstract: We have performed a study of the structure and energetics of some chlorohydroxypyridines based on experimental calorimetry techniques and high level ab initio computational calculations. The standard (p° = 0.1 MPa) molar enthalpies of formation of 2-chloro-3-hydroxypyridine (2-Cl-3-OHPy), 2-chloro-6-hydroxypyridine (2-Cl-6-OHPy) and 3-chloro-5-hydroxypyridine (3-Cl-5-OHPy) in the crystalline phase, at T = 298.15 K, were derived from the respective standard massic energies of combustion measured by rotating-bomb combustion calorimetry, in oxygen, at T = 298.15 K. The standard molar enthalpies of sublimation, at T = 298.15 K, were measured by Calvet microcalorimetry. From these experimentally determined enthalpic parameters we have derived the standard molar enthalpies of formation of the three compounds in the gaseous phase, at T = 298.15 K: 2-Cl–3-OHPy, −(76.8 ± 2.0) kJ · mol −1 ; 2-Cl-6-OHPy, −(105.0 ± 1.7) kJ · mol −1 , 3-Cl-5-OHPy −(61.2 ± 2.4) kJ · mol −1 . These values were compared with estimates obtained from very accurate computational calculations using the G3(MP2)//B3LYP composite method and appropriately chosen reactions. These calculations have also been extended to the remaining chlorohydroxypyridine isomers that were not studied experimentally. Based on B3LYP/6-31G ∗ optimized geometries and calculated G3(MP2)//B3LYP absolute enthalpies some structure–energy correlations were discussed

  12. The effect of stability treatmetn on the surface energetics of ...

    The effect of stability treatmetn on the surface energetics of inhalation grade lactose. IP Okoye. Abstract. No Abstract. Global Journal of Pure and Applied Physics Vol. 14 (1) 2008 pp.85-88. Full Text: EMAIL FULL TEXT EMAIL FULL TEXT · DOWNLOAD FULL TEXT DOWNLOAD FULL TEXT.

  13. Determining the energetics of vicinal perovskite oxide surfaces

    Wessels, W.A.; Bollmann, Tjeerd Rogier Johannes; Koster, Gertjan; Zandvliet, Henricus J.W.; Rijnders, Augustinus J.H.M.

    2017-01-01

    The energetics of vicinal SrTiO3(001) and DyScO3(110), prototypical perovskite vicinal surfaces, has been studied using topographic atomic force microscopy imaging. The kink formation and strain relaxation energies are extracted from a statistical analysis of the step meandering. Both perovskite

  14. Structural And Energetic Changes of Si (100 Surface With Fluorine in Presence of Water – A Density Functional Study

    Takeo Ebina

    2001-05-01

    Full Text Available Abstract: We report density functional electronic structure calculations to monitor the change in the surface characteristics of the Si (100-2x1 surface after fluorination followed by interaction with water. Embedded finite silicon clusters are used to model an extended Si (100-2x1 surface. Two high symmetry pathways and subsequent adsorption sites were examined: (i adsorption of an fluorine atom directing onto a silicon dangling bond to form a monocoordinated fluorine atom (ii adsorption of a fluorine atom directing on top of silicon dimer to form a bridging dicoordinated fluorine atom. However, in the later case we find that no barrier exists for the bridging fluorine atom to slide towards silicon dimer dangling bond to form more stable mono coordinated Si-F bond. We calculated activation barriers and equilibrium surface configuration as a function of fluorine coverage upto 2.0 ML. We compared the stability of the fluorinated surface. The results were compared with existing experimental and theoretical results. The reaction of water with HF treated Si surface is monitored. It produces, as a first step, the exchange of Si-F with water to form Si-OH groups reducing the concentration of the fluorine on the surface, followed by a rapture of Si-Si bonds and finally the Si-O-Si bridge formation in the lattice.

  15. The energetics and structure of nickel clusters: Size dependence

    Cleveland, C.L.; Landman, U.

    1991-01-01

    The energetics of nickel clusters over a broad size range are explored within the context of the many-body potentials obtained via the embedded atom method. Unconstrained local minimum energy configurations are found for single crystal clusters consisting of various truncations of the cube or octahedron, with and without (110) faces, as well as some monotwinnings of these. We also examine multitwinned structures such as icosahedra and various truncations of the decahedron, such as those of Ino and Marks. These clusters range in size from 142 to over 5000 atoms. As in most such previous studies, such as those on Lennard-Jones systems, we find that icosahedral clusters are favored for the smallest cluster sizes and that Marks' decahedra are favored for intermediate sizes (all our atomic systems larger than about 2300 atoms). Of course very large clusters will be single crystal face-centered-cubic (fcc) polyhedra: the onset of optimally stable single-crystal nickel clusters is estimated to occur at 17 000 atoms. We find, via comparisons to results obtained via atomistic calculations, that simple macroscopic expressions using accurate surface, strain, and twinning energies can usefully predict energy differences between different structures even for clusters of much smaller size than expected. These expressions can be used to assess the relative energetic merits of various structural motifs and their dependence on cluster size

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

    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

  17. Surface Thermometry of Energetic Materials by Laser-Induced Fluorescence

    1989-09-01

    at 34 yttrium- aluminum -garnet (Dy:YAG). The simplified energy diagram of Dy:YAG is shown in Fig. 1. Absorbed laser light (at 355 nrm) can 5 excite the...the thermometric technique on a surface similar to that of an energetic material, a thermal-setting plastic supplied by Buehler, Ltd., was employed...temperature over the temperature range of interest. The rare-earth ion dysprosium (Dy) doped into a yttrium- aluminum -garnet (YAG) crystal was I determined

  18. Structural, energetic and electronic properties of intercalated boron ...

    2National Institute for R&D of Isotopic and Molecular Technologies, Cluj-Napoca 400 293, Romania. MS received 8 November 2010; revised 28 March 2012. Abstract. The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nano- tubes on structural, energetic and electronic properties ...

  19. Interaction of energetic particles with polymer surfaces: surface morphology development and sputtered polymer-fragment ion analysis

    Michael, R.S.

    1987-01-01

    The core of this thesis is based on a series of papers that have been published or will soon be published in which the various processes taking place in the energetic particle-polymer surface interaction scene is investigated. Results presented show different developments on polymer surfaces when compared to the vast experimental data on energetic particle-metal surface interactions. The surface morphology development depends on the physical characteristics of the polymer. Sputtering yields of fluoropolymers were several orders higher than the sputtering yields of aliphatic and aromatic polymers. Depending on the chemical nature of the polymer, the surface morphology development was dependent upon the extent of radiation-damage accumulation. Fast Atom Bombardment Mass Spectrometry at low and high resolution was applied to the characterization of sputtered polymer fragment ions. Fragment ions and their intensities were used to identify polymer samples, observe radiation damage accumulation and probe polymer-polymer interface of a polymer-polymer sandwich structure. A model was proposed which attempts to explain the nature of processes involved in the energetic particle-polymer surface interaction region

  20. Solar quiescent prominences. Filamentary structure and energetics

    Heinzel, Petr; Anzer, U.; Gunár, Stanislav

    2010-01-01

    Roč. 81, č. 2 (2010), s. 654-661 ISSN 0037-8720. [Chromospheric structure and dynamics: From old wisdom to new insights. Sunspot,, 31.08.2009-4.09.2009] R&D Projects: GA ČR GA205/09/1705; GA ČR GP205/09/P554 Institutional research plan: CEZ:AV0Z10030501 Keywords : line formation * line profiles * radiative transfer Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics

  1. Recovery of energetically overexploited urban aquifers using surface water

    García-Gil, Alejandro; Vázquez-Suñé, Enric; Sánchez-Navarro, José Ángel; Mateo Lázaro, Jesús

    2015-12-01

    Shallow aquifers have an important role in reducing greenhouse gases through helping manage the temperature of urban environments. Nevertheless, the uncontrolled rapid use of shallow groundwater resources to heat or cool urban environments can cause thermal pollution that will limit the long term sustainability of the resource. Therefore, there is a need for appropriate mitigation/remediation strategies capable of recovering energetically overexploited aquifers. In this work, a novel remediation strategy based on surface water recharge into aquifers is presented. To evaluate the capabilities of such measures for effective remediation, this strategy is optimized for a management problem raised in the overheated "Urban Alluvial Aquifer of Zaragoza" (Spain). The application of a transient groundwater flow and heat transport model under 512 different mitigation scenarios has enabled to quantify and discuss the magnitude of the remediation effect as a respond to injection rates of surface water, seasonal schedule of the injection and location of injection. The quantification of the relationship between these variables together with the evaluation of the amount of surface water injected per year in each scenario proposed have provided a better understanding of the system processes and an optimal management alternative. This work also makes awareness of the magnitude of the remediation procedure which is in an order of magnitude of tenths of years.

  2. Structure and energetics of trivalent metal halides

    Hutchinson, F.

    1999-01-01

    Metal trihalide (MX 3 ) systems represent a stern challenge in terms of constructing transferable potential models. Starting from a previously published set of potentials, 'extended' ionic models are developed which, at the outset, include only anion polarization. Deficiencies in these models, particularly for smaller (highly polarizing) cations, axe shown to be significant. For example, crystal structures different to those observed experimentally axe adopted. The potentials axe improved upon by reference to ab initio information available for alkali halides with the 'constraint' that the parameters transfer systematically in a physically transparent manner, for example, in terms of ion radii. The possible influence of anion compression ('breathing') and the relative abundance of anion-anion interactions are considered. Simulation techniques axe developed to allow for the effective simulation of any system symmetry and for the study of transitions between different crystals (constant stress). The developed models are fully tested for a large range of metal trichloride (MCl 3 ) systems. Particular attention is paid to the comparison with recent neutron and X-ray diffraction data on the liquid state. Polarization effects axe shown to be vital in reproducing strong experimental features. The excellent agreement between simulation and experiment allows for differences in experimental procedures to be highlighted. The transferability is further tested by modelling mixtures of the lanthanides with alkali halides with potentials unchanged from the pure systems. The complex evolution of the melt structure is highlighted as the concentration of MCl 3 increases. The effectiveness of the models is tested by reference to dynamical properties. Particular attention is paid to the comparison with Raman scattering data available for a wide range of systems and mixture concentrations. The simulated spectra are generated both by a simple molecular picture of the underlying

  3. Simulation of Nanowires on Metal Vicinal Surfaces: Effect of Growth Parameters and Energetic Barriers

    Hamouda, Ajmi B. H.; Blel, Sonia; Einstein, T. L.

    2012-02-01

    Growing one-dimensional metal structures is an important task in the investigation of the electronic and magnetic properties of new devices. We used kinetic Monte-Carlo (kMC) method to simulate the formation of nanowires of several metallic and non-metallic adatoms on Cu and Pt vicinal surfaces. We found that mono-atomic chains form on step-edges due to energetic barriers (the so-called Ehrlich-shwoebel and exchange barriers) on step-edge. Creation of perfect wires is found to depend on growth parameters and binding energies. We measure the filling ratio of nanowires for different chemical species in a wide range of temperature and flux. Perfect wires were obtained at lower deposition rate for all tested adatoms, however we notice different temperature ranges. Our results were compared with experimental ones [Gambardella et al., Surf. Sci.449, 93-103 (2000), PRB 61, 2254-2262, (2000)]. We review the role of impurities in nanostructuring of surfaces [Hamouda et al., Phys. Rev. B 83, 035423, (2011)] and discuss the effect of their energetic barriers on the obtained quality of nanowires. Our work provides experimentalists with optimum growth parameters for the creation of a uniform distribution of wires on surfaces.

  4. Chemistry and structure of giant molecular clouds in energetic environments

    Anderson, Crystal Nicole

    2016-09-01

    Throughout the years many studies on Galactic star formation have been conducted. This resulted in the idea that giant molecular clouds (GMCs) are hierarchical in nature with substructures spanning a large range of sizes. The physical processes that determine how molecular clouds fragment, form clumps/cores and then stars depends strongly on both recent radiative and mechanical feed- back from massive stars and, on longer term, from enhanced cooling due to the buildup of metals. Radiative and mechanical energy input from stellar populations can alter subsequent star formation over a large part of a galaxy and hence is relevant to the evolution of galaxies. Much of our knowledge of star formation on galaxy wide scales is based on scaling laws and other parametric descriptions. But to understand the overall evolution of star formation in galaxies we need to watch the feedback processes at work on giant molecular cloud (GMC) scales. By doing this we can begin to answer how strong feedback environments change the properties of the substructure in GMCs. Tests of Galactic star formation theory to other galaxies has been a challenging process due to the lack of resolution with current instruments. Thus, only the nearest galaxies allow us to resolve GMCs and their substructures. The Large Magellanic Cloud (LMC), is one of the closest low metallicity dwarf galaxies (D˜ 50 kpc) and is close enough that current instruments can resolve the sub- structure of its GMCs to molecular gas tracers (e.g. HCO+, HCN, HNC, CS, C2H, N2H+) detected in the LMC at 1.5-40 pc scales and in NGC 5253 at 40 pc scales. I then compare the molecular gas detections to the Central Molecular Zone in our Galaxy. Dense molecular gas was detected in all of the sources. For the regions in the LMC, molecular lines of CS, N2H+, C 2H, HNC, HCO+ and HCN were all detected in N159W and N113 while only HCN, HCO+, HNC, and C2H were detected in 30Dor-10. Toward NGC 5253 only HCO+, HCN, C2H and CS were detected. I

  5. Shape-dependent Surface Energetics of Nanocrystalline TiO2

    Park, T.J.; Wong, S.; Levchenko, A.A.; Zhou, H.; Navrotsky, A.

    2010-10-21

    We report the direct determination of surface enthalpies for nanophase TiO{sub 2} anatase with different morphologies derived from drop solution calorimetry in a molten sodium molybdate (3Na{sub 2}Ol{center_dot}4MoO{sub 3}) solvent at 702 C. The energetics of surface hydration has been measured using a Calvet microcalorimeter coupled with a gas dosing system. The surface enthalpies of hydrated surfaces for anatase TiO{sub 2} nanoparticles, nanowires and sea-urchin-like assemblies are 0.51 {+-} 0.05, 1.07 {+-} 0.28, and 1.29 {+-} 0.16 J m{sup -2}, respectively, whereas those of anhydrous surfaces are 0.74 {+-} 0.04, 1.24 {+-} 0.28, and 1.41 {+-} 0.16 J m{sup -2}, respectively. The trend in TiO{sub 2}, which shows higher surface enthalpies for more complex nanostructures, is consistent with that reported in ZnO. The shape-dependent surface enthalpy at the nanoscale level is discussed in terms of exposed surface structures. The enthalpies of hydration appear to be similar for all morphologies.

  6. Shape-dependent Surface Energetics of Nanocrystalline TiO2

    Park, T.J.; Wong, S.; Levchenko, A.A.; Zhou, H.; Navrotsky, A.

    2010-01-01

    We report the direct determination of surface enthalpies for nanophase TiO 2 anatase with different morphologies derived from drop solution calorimetry in a molten sodium molybdate (3Na 2 Ol·4MoO 3 ) solvent at 702 C. The energetics of surface hydration has been measured using a Calvet microcalorimeter coupled with a gas dosing system. The surface enthalpies of hydrated surfaces for anatase TiO 2 nanoparticles, nanowires and sea-urchin-like assemblies are 0.51 ± 0.05, 1.07 ± 0.28, and 1.29 ± 0.16 J m -2 , respectively, whereas those of anhydrous surfaces are 0.74 ± 0.04, 1.24 ± 0.28, and 1.41 ± 0.16 J m -2 , respectively. The trend in TiO 2 , which shows higher surface enthalpies for more complex nanostructures, is consistent with that reported in ZnO. The shape-dependent surface enthalpy at the nanoscale level is discussed in terms of exposed surface structures. The enthalpies of hydration appear to be similar for all morphologies.

  7. Structure and energetics of nanotwins in cubic boron nitrides

    Zheng, Shijian, E-mail: sjzheng@imr.ac.cn, E-mail: zrf@buaa.edu.cn; Ma, Xiuliang [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Zhang, Ruifeng, E-mail: sjzheng@imr.ac.cn, E-mail: zrf@buaa.edu.cn [School of Materials Science and Engineering, and International Research Institute for Multidisciplinary Science, Beihang University, Beijing 100191 (China); Huang, Rong [Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai 200062 (China); Taniguchi, Takashi [National Institute for Materials Science, Tsukuba, Ibaraki 305-0044 (Japan); Ikuhara, Yuichi [Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587 (Japan); Institute of Engineering Innovation, The University of Tokyo, Tokyo 113-8656 (Japan); Beyerlein, Irene J. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

    2016-08-22

    Recently, nanotwinned cubic boron nitrides (NT c-BN) have demonstrated extraordinary leaps in hardness. However, an understanding of the underlying mechanisms that enable nanotwins to give orders of magnitude increases in material hardness is still lacking. Here, using transmission electron microscopy, we report that the defect density of twin boundaries depends on nanotwin thickness, becoming defect-free, and hence more stable, as it decreases below 5 nm. Using ab initio density functional theory calculations, we reveal that the Shockley partials, which may dominate plastic deformation in c-BNs, show a high energetic barrier. We also report that the c-BN twin boundary has an asymmetrically charged electronic structure that would resist migration of the twin boundary under stress. These results provide important insight into possible nanotwin hardening mechanisms in c-BN, as well as how to design these nanostructured materials to reach their full potential in hardness and strength.

  8. Structure and energetics of clusters relevant to thorium tetrachloride melts

    Akdeniz, Z.; Tosi, M.P.

    2000-08-01

    We study within an ionic model the structure and the energetics of neutral and charged clusters which may exist as structural units in molten ThCl 4 and in its liquid mixtures with alkali chlorides, with reference to Raman scattering experiments by Photiadis and Papatheodorou. As stressed by these authors, the most striking facts for ThCl 4 in comparison with other tetrachlorides (and in particular with ZrCl 4 ) are the appreciable ionic conductivity of the pure melt and the continuous structural changes which occur in the melt mixtures with varying composition. After adjusting our model to data on the isolated ThCl 4 tetrahedral molecule, we evaluate (i) the Th 2 Cl 8 dimer and the singly charged species obtained by chlorine-ion transfer between two such neutral dimers; (ii) the ThCl 6 and ThCl 7 clusters both as charged anions and as alkali -compensated species; and (iii) various oligomers carrying positive or negative double charges. Our study shows that the characteristic structural properties of the ThCl 4 compound and of the alkali-Th chloride systems are the consequence of the relatively high ionic character of the binding, which is already evident in the isolated ThCl 4 molecular monomer. (author)

  9. Geometric and energetic considerations of surface fluctuations during ion transfer across the water-immiscible organic liquid interface

    Karnes, John J.; Benjamin, Ilan, E-mail: benjamin@chemistry.ucsc.edu [Department of Chemistry and Biochemistry, University of California, Santa Cruz, California 95064 (United States)

    2016-07-07

    Molecular dynamics simulations and umbrella sampling free energy calculations are used to examine the thermodynamics, energetics, and structural fluctuations that accompany the transfer of a small hydrophilic ion (Cl{sup −}) across the water/nitrobenzene interface. By examining several constrained interface structures, we isolate the energetic costs of interfacial deformation and co-transfer of hydration waters during the ion transfer. The process is monitored using both energy-based solvation coordinates and a geometric coordinate recently introduced by Morita and co-workers to describe surface fluctuations. Our simulations show that these coordinates provide a complimentary description of the water surface fluctuations during the transfer and are necessary for elucidating the mechanism of the ion transfer.

  10. Energetics of Mg incorporation at GaN(0001) and GaN(0001¯) surfaces

    Sun, Qiang; Selloni, Annabella; Myers, T. H.; Doolittle, W. Alan

    2006-04-01

    By using density functional calculations in the generalized gradient approximation, we investigate the energetics of Mg adsorption and incorporation at GaN(0001) and GaN(0001¯) surfaces under various Ga and Mg coverage conditions as well as in presence of light or electron beam-induced electronic excitation. We find significant differences in Mg incorporation between Ga- and N-polar surfaces. Mg incorporation is easier at the Ga-polar surface, but high Mg coverages are found to cause important distortions which locally change the polarity from Ga to N polar. At the N-rich and moderately Ga-rich GaN(0001) surface, 0.25 ML of Mg substituting Ga in the top bilayer strongly reduce the surface diffusion barriers of Ga and N adatoms, in agreement with the surfactant effect observed in experiments. As the Mg coverage exceeds 0.5 ML, partial incorporation in the subsurface region (second bilayer) becomes favorable. A surface structure with 0.5 ML of incorporated Mg in the top bilayer and 0.25 ML in the second bilayer is found to be stable over a wide range of Ga chemical potential. At the Ga bilayer-terminated GaN(0001) surface, corresponding to Ga-rich conditions, configurations where Mg is incorporated in the interface region between the metallic Ga bilayer and the underlying GaN bilayer appear to be favored. At the N-polar surface, Mg is not incorporated under N-rich or moderately Ga-rich conditions, whereas incorporation in the adlayer may take place under Ga-rich conditions. In the presence of light or electron beam induced excitation, energy differences between Mg incorporated at the surface and in deeper layers are reduced so that the tendency toward surface segregation is also reduced.

  11. Very High Performance High Nitrogen Energetic Ingredients and Energetic Polymers for Structural Components

    2011-12-31

    13. SUPPLEMENTARY NOTES SoUoWtoo^ 14. ABSTRACT This project investigated new energetic materials for use with a triazole cured binder system ...The reaction was repeated using two equivalents of KH. An even more insoluble product was obtained. Figure 8 and 9 show the C-13 and N-15 CP/MAS...Sonnenberg, M. Hada, M. Ehara, K. Toyota , R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda , O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr

  12. Effects on energetic impact of atomic clusters with surfaces

    Popok, V.N.; Vuchkovich, S.; Abdela, A.; Campbell, E.E.B.

    2007-01-01

    A brief state-of-the-art review in the field of cluster ion interaction with surface is presented. Cluster beams are efficient tools for manipulating agglomerates of atoms providing control over the synthesis as well as modification of surfaces on the nm-scale. The application of cluster beams for technological purposes requires knowledge of the physics of cluster-surface impact. This has some significant differences compared to monomer ion - surface interactions. The main effects of cluster-surface collisions are discussed. Recent results obtained in experiments on silicon surface nanostructuring using keV-energy implantation of inert gas cluster ions are presented and compared with molecular dynamics simulations. (authors)

  13. Structure and Stability of Deflagrations in Porous Energetic Materials

    stephen B. Margolis; Forman A. Williams

    1999-03-01

    Theoretical two-phase-flow analyses have recently been developed to describe the structure and stability of multi-phase deflagrations in porous energetic materials, in both confined and unconfined geometries. The results of these studies are reviewed, with an emphasis on the fundamental differences that emerge with respect to the two types of geometries. In particular, pressure gradients are usually negligible in unconfined systems, whereas the confined problem is generally characterized by a significant gas-phase pressure difference, or overpressure, between the burned and unburned regions. The latter leads to a strong convective influence on the burning rate arising from the pressure-driven permeation of hot gases into the solid/gas region and the consequent preheating of the unburned material. It is also shown how asymptotic models that are suitable for analyzing stability may be derived based on the largeness of an overall activation-energy parameter. From an analysis of such models, it is shown that the effects of porosity and two-phase flow are generally destabilizing, suggesting that degraded propellants, which exhibit greater porosity than their pristine counterparts, may be more readily subject to combustion instability and nonsteady deflagration.

  14. SOLAR ENERGETIC PARTICLE MODULATIONS ASSOCIATED WITH COHERENT MAGNETIC STRUCTURES

    Trenchi, L.; Bruno, R.; D'amicis, R.; Marcucci, M. F.; Telloni, D.; Zurbuchen, T. H.; Weberg, M.

    2013-01-01

    In situ observations of solar energetic particles (SEPs) often show rapid variations of their intensity profile, affecting all energies simultaneously, without time dispersion. A previously proposed interpretation suggests that these modulations are directly related to the presence of magnetic structures with a different magnetic topology. However, no compelling evidence of local changes in magnetic field or in plasma parameters during SEP modulations has been reported. In this paper, we performed a detailed analysis of SEP events and we found several signatures in the local magnetic field and/or plasma parameters associated with SEP modulations. The study of magnetic helicity allowed us to identify magnetic boundaries, associated with variations of plasma parameters, which are thought to represent the borders between adjacent magnetic flux tubes. It is found that SEP dispersionless modulations are generally associated with such magnetic boundaries. Consequently, we support the idea that SEP modulations are observed when the spacecraft passes through magnetic flux tubes, filled or devoid of SEPs, which are alternatively connected and not connected with the flare site. In other cases, we found SEP dropouts associated with large-scale magnetic holes. A possible generation mechanism suggests that these holes are formed in the high solar corona as a consequence of magnetic reconnection. This reconnection process modifies the magnetic field topology, and therefore, these holes can be magnetically isolated from the surrounding plasma and could also explain their association with SEP dropouts.

  15. Mode structure symmetry breaking of energetic particle driven beta-induced Alfvén eigenmode

    Lu, Z. X.; Wang, X.; Lauber, Ph.; Zonca, F.

    2018-01-01

    The mode structure symmetry breaking of energetic particle driven Beta-induced Alfvén Eigenmode (BAE) is studied based on global theory and simulation. The weak coupling formula gives a reasonable estimate of the local eigenvalue compared with global hybrid simulation using XHMGC. The non-perturbative effect of energetic particles on global mode structure symmetry breaking in radial and parallel (along B) directions is demonstrated. With the contribution from energetic particles, two dimensional (radial and poloidal) BAE mode structures with symmetric/asymmetric tails are produced using an analytical model. It is demonstrated that the symmetry breaking in radial and parallel directions is intimately connected. The effects of mode structure symmetry breaking on nonlinear physics, energetic particle transport, and the possible insight for experimental studies are discussed.

  16. Effect of Energetic Plasma Flux on Flowing Liquid Lithium Surfaces

    Kalathiparambil, Kishor; Jung, Soonwook; Christenson, Michael; Fiflis, Peter; Xu, Wenyu; Szott, Mathew; Ruzic, David

    2014-10-01

    An operational liquid lithium system with steady state flow driven by thermo-electric magneto-hydrodynamic force and capable of constantly refreshing the plasma exposed surface have been demonstrated at U of I. To evaluate the system performance in reactor relevant conditions, specifically to understand the effect of disruptive plasma events on the performance of the liquid metal PFCs, the setup was integrated to a pulsed plasma generator. A coaxial plasma generator drives the plasma towards a theta pinch which preferentially heats the ions, simulating ELM like flux, and the plasma is further guided towards the target chamber which houses the flowing lithium system. The effect of the incident flux is examined using diagnostic tools including triple Langmuir probe, calorimeter, rogowski coils, Ion energy analyzers, and fast frame spectral image acquisition with specific optical filters. The plasma have been well characterized and a density of ~1021 m-3, with electron temperature ~10 - 20 eV is measured, and final plasma velocities of 34 - 74 kms-1 have been observed. Calorimetric measurements using planar molybdenum targets indicate a maximum plasma energy (with 6 kV plasma gun and 20 kV theta pinch) of 0.08 MJm-2 with plasma divergence effects resulting in marginal reduction of 40 +/- 23 J in plasma energy. Further results from the other diagnostic tools, using the flowing lithium targets and the planar targets coated with lithium will be presented. DOE DE-SC0008587.

  17. Energetics and magnetism of Co-doped GaN(0001) surfaces: A first-principles study

    Qin, Zhenzhen; Xiong, Zhihua; Chen, Lanli; Qin, Guangzhao

    2014-01-01

    A comprehensive first-principles study of the energetics, electronic, and magnetic properties of Co-doped GaN(0001) thin films are presented and the effect of surface structure on the magnetic coupling between Co atoms is demonstrated. It is found that Co atoms prefer to substitute the surface Ga sites in different growth conditions. In particular, a CoN/GaN interface structure with Co atoms replacing the first Ga layer is preferred under N-rich and moderately Ga-rich conditions, while CoGa x /GaN interface is found to be energetically stable under extremely Ga-rich conditions. It is worth noted that the antiferromagnetic coupling between Co atoms is favorable in clean GaN(0001) surface, but the existence of ferromagnetism would be expected to occur as Co concentration increased in Ga-bilayer GaN(0001) surface. Our study provides the theoretical understanding for experimental research on Co-doped GaN films and might promise the Co:GaN system potential applications in spin injection devices

  18. Photonic guiding structures in lithium niobate crystals produced by energetic ion beams

    Chen, Feng

    2009-10-01

    A range of ion beam techniques have been used to fabricate a variety of photonic guiding structures in the well-known lithium niobate (LiNbO3 or LN) crystals that are of great importance in integrated photonics/optics. This paper reviews the up-to-date research progress of ion-beam-processed LiNbO3 photonic structures and reports on their fabrication, characterization, and applications. Ion beams are being used with this material in a wide range of techniques, as exemplified by the following examples. Ion beam milling/etching can remove the selected surface regions of LiNbO3 crystals via the sputtering effects. Ion implantation and swift ion irradiation can form optical waveguide structures by modifying the surface refractive indices of the LiNbO3 wafers. Crystal ion slicing has been used to obtain bulk-quality LiNbO3 single-crystalline thin films or membranes by exfoliating the implanted layer from the original substrate. Focused ion beams can either generate small structures of micron or submicron dimensions, to realize photonic bandgap crystals in LiNbO3, or directly write surface waveguides or other guiding devices in the crystal. Ion beam-enhanced etching has been extensively applied for micro- or nanostructuring of LiNbO3 surfaces. Methods developed to fabricate a range of photonic guiding structures in LiNbO3 are introduced. Modifications of LiNbO3 through the use of various energetic ion beams, including changes in refractive index and properties related to the photonic guiding structures as well as to the materials (i.e., electro-optic, nonlinear optic, luminescent, and photorefractive features), are overviewed in detail. The application of these LiNbO3 photonic guiding structures in both micro- and nanophotonics are briefly summarized.

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

    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

  20. The ion environment near Europa and its role in surface energetics

    Paranicas, C.; Ratliff, J. M.; Mauk, B. H.; Cohen, C.; Johnson, R. E.

    2002-03-01

    This paper gives the composition, energy spectra, and time variability of energetic ions measured just upstream of Europa. From 100 keV to 100 MeV, ion intensities vary by less than a factor of ~5 among Europa passes considered between 1997 and 2000. We use the data to estimate the radiation dose rate into Europa's surface for depths 0.01 mm - 1 m. We find that in a critical fraction of the upper layer on Europa's trailing hemisphere, energetic electrons are the principal agent for radiolysis, and their bremsstrahlung photon products, not included in previous studies, dominate the dose below about 1 m. Because ion bombardment is more uniform across Europa's surface, the radiation dose on the leading hemisphere is dominated by the proton flux. Differences exist between this calculation and published doses based on the E4 wake pass. For instance, proton doses presented here are much greater below 1 mm.

  1. A Study of Atmospheric Plasma Treatment on Surface Energetics of Carbon Fibers

    Park, Soo Jin; Chang, Yong Hwan; Moon, Cheol Whan; Suh, Dong Hack; Im, Seung Soon; Kim, Yeong Cheol

    2010-01-01

    In this study, the atmospheric plasma treatment with He/O 2 was conducted to modify the surface chemistry of carbon fibers. The effects of plasma treatment parameters on the surface energetics of carbon fibers were experimentally investigated with respect to gas flow ratio, power intensity, and treatment time. Surface characteristics of the carbon fibers were determined by X-ray photoelectron spectroscopy (XPS), scanning electron microscope (SEM), Fourier transform infrared (FT-IR), Zeta-potential, and contact angle measurements. The results indicated that oxygen plasma treatment led to a large amount of reactive functional groups onto the fiber surface, and these groups can form together as physical intermolecular bonding to improve the surface wettability with a hydrophilic polymer matrix

  2. Energetically Unfavorable Amide Conformations for N6-Acetyllysine Side Chains in Refined Protein Structures

    Genshaft, Alexander; Moser, Joe-Ann S.; D'Antonio, Edward L.; Bowman, Christine M.; Christianson, David W.

    2013-01-01

    The reversible acetylation of lysine to form N6-acetyllysine in the regulation of protein function is a hallmark of epigenetics. Acetylation of the positively charged amino group of the lysine side chain generates a neutral N-alkylacetamide moiety that serves as a molecular “switch” for the modulation of protein function and protein-protein interactions. We now report the analysis of 381 N6-acetyllysine side chain amide conformations as found in 79 protein crystal structures and 11 protein NMR structures deposited in the Protein Data Bank (PDB) of the Research Collaboratory for Structural Bioinformatics. We find that only 74.3% of N6-acetyllysine residues in protein crystal structures and 46.5% in protein NMR structures contain amide groups with energetically preferred trans or generously trans conformations. Surprisingly, 17.6% of N6-acetyllysine residues in protein crystal structures and 5.3% in protein NMR structures contain amide groups with energetically unfavorable cis or generously cis conformations. Even more surprisingly, 8.1% of N6-acetyllysine residues in protein crystal structures and 48.2% in NMR structures contain amide groups with energetically prohibitive twisted conformations that approach the transition state structure for cis-trans isomerization. In contrast, 109 unique N-alkylacetamide groups contained in 84 highly-accurate small molecule crystal structures retrieved from the Cambridge Structural Database exclusively adopt energetically preferred trans conformations. Therefore, we conclude that cis and twisted N6-acetyllysine amides in protein structures deposited in the PDB are erroneously modeled due to their energetically unfavorable or prohibitive conformations. PMID:23401043

  3. Amorphous-tetrahedral diamondlike carbon layered structures resulting from film growth energetics

    Siegal, M. P.; Barbour, J. C.; Provencio, P. N.; Tallant, D. R.; Friedmann, T. A.

    1998-08-01

    High-resolution transmission electron microscopy (HRTEM) shows that amorphous-tetrahedral diamondlike carbon (a-tC) films grown by pulsed-laser deposition on Si(100) consist of three-to-four layers, depending on the growth energetics. We estimate the density of each layer using both HRTEM image contrast and Rutherford backscattering spectrometry. The first carbon layer and final surface layer have relatively low density. The bulk of the film between these two layers has higher density. For films grown under the most energetic conditions, there exists a superdense a-tC layer between the interface and bulk layers. The density of all four layers, and the thickness of the surface and interfacial layers, correlate well with the energetics of the depositing carbon species.

  4. Structures, energetics and magnetic properties of AunSFem and ...

    Bheema

    relating the number of atoms needed to form a compact symmetric structure to an enhanced stability. If the d orbitals ...... This is in agreement with the experimental result of Zhang et al. (1996). .... Extended x-ray absorption fine structure study ...

  5. Plasma and energetic particle structure upstream of a quasi-parallel interplanetary shock

    Kennel, C. F.; Scarf, F. L.; Coroniti, F. V.; Russell, C. T.; Wenzel, K.-P.; Sanderson, T. R.; Van Nes, P.; Smith, E. J.; Tsurutani, B. T.; Scudder, J. D.

    1984-01-01

    ISEE 1, 2 and 3 data from 1978 on interplanetary magnetic fields, shock waves and particle energetics are examined to characterize a quasi-parallel shock. The intense shock studied exhibited a 640 km/sec velocity. The data covered 1-147 keV protons and electrons and ions with energies exceeding 30 keV in regions both upstream and downstream of the shock, and also the magnitudes of ion-acoustic and MHD waves. The energetic particles and MHD waves began being detected 5 hr before the shock. Intense halo electron fluxes appeared ahead of the shock. A closed magnetic field structure was produced with a front end 700 earth radii from the shock. The energetic protons were cut off from the interior of the magnetic bubble, which contained a markedly increased density of 2-6 keV protons as well as the shock itself.

  6. DFT study of the structures and energetics of 98-atom AuPd clusters.

    Bruma, Alina; Ismail, Ramli; Paz-Borbón, L Oliver; Arslan, Haydar; Barcaro, Giovanni; Fortunelli, Alessandro; Li, Z Y; Johnston, Roy L

    2013-01-21

    The energetics, structures and segregation of 98-atom AuPd nanoclusters are investigated using a genetic algorithm global optimization technique with the Gupta empirical potential (comparing three different potential parameterisations) followed by local minimizations using Density Functional Theory (DFT) calculations. A shell optimization program algorithm is employed in order to study the energetics of the highly symmetric Leary Tetrahedron (LT) structure and optimization of the chemical ordering of a number of structural motifs is carried out using the Basin Hopping Monte Carlo approach. Although one of the empirical potentials is found to favour the LT structure, it is shown that Marks Decahedral and mixed FCC-HCP motifs are lowest in energy at the DFT level.

  7. Structures and energetics of Ga2O3 polymorphs

    Yoshioka, S; Hayashi, H; Kuwabara, A; Oba, F; Matsunaga, K; Tanaka, I

    2007-01-01

    First-principles calculations are made for five Ga 2 O 3 polymorphs. The structure of ε-Ga 2 O 3 with the space group Pna 2 1 (No. 33, orthorhombic), which is sometimes called κ-Ga 2 O 3 in the literature, is consistent with experimental reports. The structure of γ-Ga 2 O 3 is optimized within 14 inequivalent configurations of defective spinel structures. Phonon dispersion curves of four polymorphs are obtained. The volume expansivity, bulk modulus, and specific heat at constant volume are computed as a function of temperature within the quasi-harmonic approximation. The Helmholtz free energies of the polymorphs are thus compared. The expansivity shows a relationship of β<ε<α<δ, while β<ε<δ<α for the bulk modulus. The formation free energies have the tendency β<ε<α<δ<γ at low temperatures. With the increase of temperature, the difference in free energy between the β-phase and the ε-phase becomes smaller. Eventually the ε phase becomes more stable at above 1600 K

  8. Structural and energetic characteristics of alkali metal hexachlorouranates (5)

    Kudryashov, V.L.; Suglobova, I.G.; Chirkst, D.Eh.

    1978-01-01

    Structure types and lattice parameters of alkali metal hexachlorouranates (5) have been determined by indicating the X-ray diffraction patterns of polycrystals. α-NaVCl 6 has a cubic structure of the Csub(s)PFsub(6) type; β-NaVCl 6 -trigonal lattice of the LiSbF 6 type; KVCl 6 and RbVCl 6 crystallize in the RbPaF 6 structure type; CsVCl 6 is isomorphous to CsPF 6 . Enthalpy values of hexachlorouranates (5) dissolution in 0.5% FeCl 3 solution and in 2% HCl have been measured and the standard enthalpy values of their formation have been calculated. The energies of crystal lattices and of the uranium-uranium-chlorine bonds have been calculated. When uranium coordination number is 6 the energy of the uranium-chlorine bond is 99.6+-0.5; when this number is 8 the energy equals 101.9+-0.5 kcal/mol

  9. Seeded Reaction Waves in Composites: Fast Structure Transforming Materials that Respond to Energetic Stimuli

    2016-10-21

    change in the structure of the capsule system . The temperatures at which the capsules undergo transformation are in accordance with the results in DSC...Structure- Transforming Materials that Respond to Energetic Stimuli Sb. GRANT NUMBER N00014-13-1-0170 Sc. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Sd...encapsulated super- cooled fluids into a polymer matrix allows for rapid changes in mechanical properties. Frontal polymerization within a microvascular

  10. Structure and energetics of InN and GaN dimers

    Šimová, Lucia; Tzeli, Demeter; Urban, Miroslav; Černušák, Ivan; Theodorakopoulos, Giannoula; Petsalakis, Ioannis D.

    2008-06-01

    Large-scale mapping of various dimers of indium nitride and gallium nitride in singlet and triplet electronic states is reported. Second-order perturbation theory with Møller-Plesset partitioning of the Hamiltonian (MP2) and coupled-cluster with single and double excitations corrected for the triple excitations (CCSD(T)) are used for the geometry determinations and evaluation of excitation and dissociation energies. For gallium and nitrogen we have used the singly augmented correlation-consistent triple-zeta basis set (aug-cc-pVTZ), for indium we have used the aug-cc-pVTZ-pseudopotential basis set. The dissociation energies are corrected for basis set superposition error (BBSE) including geometrical relaxation of the monomers. We compare and discuss the similarities and dissimilarities in the structural patterns and energetics of both groups of isomers, including the effect of the BSSE. Our computations show that there are not only different ground states for In 2N 2 and Ga 2N 2 but also different numbers of stable stationary points on their potential energy surface. We compare our results with the molecular data published so far for these systems.

  11. Structure and energetics of InN and GaN dimers

    Simova, Lucia; Tzeli, Demeter; Urban, Miroslav; Cernusak, Ivan; Theodorakopoulos, Giannoula; Petsalakis, Ioannis D.

    2008-01-01

    Large-scale mapping of various dimers of indium nitride and gallium nitride in singlet and triplet electronic states is reported. Second-order perturbation theory with Moller-Plesset partitioning of the Hamiltonian (MP2) and coupled-cluster with single and double excitations corrected for the triple excitations (CCSD(T)) are used for the geometry determinations and evaluation of excitation and dissociation energies. For gallium and nitrogen we have used the singly augmented correlation-consistent triple-zeta basis set (aug-cc-pVTZ), for indium we have used the aug-cc-pVTZ-pseudopotential basis set. The dissociation energies are corrected for basis set superposition error (BBSE) including geometrical relaxation of the monomers. We compare and discuss the similarities and dissimilarities in the structural patterns and energetics of both groups of isomers, including the effect of the BSSE. Our computations show that there are not only different ground states for In 2 N 2 and Ga 2 N 2 but also different numbers of stable stationary points on their potential energy surface. We compare our results with the molecular data published so far for these systems

  12. The energetic consequences of habitat structure for forest stream salmonids.

    Naman, Sean M; Rosenfeld, Jordan S; Kiffney, Peter M; Richardson, John S

    2018-05-08

    1.Increasing habitat availability (i.e. habitat suitable for occupancy) is often assumed to elevate the abundance or production of mobile consumers; however, this relationship is often nonlinear (threshold or unimodal). Identifying the mechanisms underlying these nonlinearities is essential for predicting the ecological impacts of habitat change, yet the functional forms and ultimate causation of consumer-habitat relationships are often poorly understood. 2.Nonlinear effects of habitat on animal abundance may manifest through physical constraints on foraging that restrict consumers from accessing their resources. Subsequent spatial incongruence between consumers and resources should lead to unimodal or saturating effects of habitat availability on consumer production if increasing the area of habitat suitable for consumer occupancy comes at the expense of habitats that generate resources. However, the shape of this relationship could be sensitive to cross-ecosystem prey subsidies, which may be unrelated to recipient habitat structure and result in more linear habitat effects on consumer production. 3.We investigated habitat-productivity relationships for juveniles of stream-rearing Pacific salmon and trout (Oncorhynchus spp.), which typically forage in low-velocity pool habitats, while their prey (drifting benthic invertebrates) are produced upstream in high-velocity riffles. However, juvenile salmonids also consume subsidies of terrestrial invertebrates that may be independent of pool-riffle structure. 4.We measured salmonid biomass production in 13 experimental enclosures each containing a downstream pool and upstream riffle, spanning a gradient of relative pool area (14-80% pool). Increasing pool relative to riffle habitat area decreased prey abundance, leading to a nonlinear saturating effect on fish production. We then used bioenergetics model simulations to examine how the relationship between pool area and salmonid biomass is affected by varying levels of

  13. Simulations of the atomic structure, energetics, and cross slip of screw dislocations in copper

    Rasmussen, Torben; Jacobsen, Karsten Wedel; Leffers, Torben

    1997-01-01

    Using nanoscale atomistic simulations it has been possible to address the problem of cross slip of a dissociated screw dislocation in an fee metal (Cu) by a method not suffering from the limitations imposed by elasticity theory. The focus has been on different dislocation configurations relevant...... linear-elasticity theory showing recombination or repulsion of the partials near the free surface. Such recombination at the free surface might be important in the context of cross slip because it allows the creation of the above-mentioned energetically favorable constriction alone. In addition we...... to monitor the annihilation process, thereby determining the detailed dislocation reactions during annihilation....

  14. The role of energetic ions from plasma in the creation of nanostructured materials and stable polymer surface treatments

    Bilek, M.M.M.; Newton-McGee, K.; McKenzie, D.R.; McCulloch, D.G.

    2006-01-01

    Plasma processes for the synthesis of new materials as thin films have enabled the production of a wide variety of new materials. These include meta-stable phases, which are not readily found in nature, and more recently, materials with structure on the nanoscale. Study of plasma synthesis processes at the fundamental level has revealed that ion energy, depositing flux and growth surface temperature are the critical parameters affecting the microstructure and the properties of the thin film materials formed. In this paper, we focus on the role of ion flux and impact energy in the creation of thin films with nanoscale structure in the form of multilayers. We describe three synthesis strategies, based on the extraction of ions from plasma sources and involving modulation of ion flux and ion energy. The microstructure, intrinsic stress and physical properties of the multilayered samples synthesized are studied and related back to the conditions at the growth surface during deposition. When energetic ions of a non-condensing species are used, it is possible to place active groups on the surfaces of materials such as polymers. These active groups can then be used as bonding sites in subsequent chemical attachment of proteins or other macromolecules. If the energy of the non-condensing ions is increased to a few keV then modified layers buried under the surface can be produced. Here we describe a method by which the aging effect, which is often observed in plasma surface modifications on polymers, can be reduced and even eliminated using high energy ion bombardment

  15. Energetic ion driven Alfven eigenmodes in Large Helical Device plasmas with three-dimensional magnetic structure and their impact on energetic ion transport

    Toi, K; Yamamoto, S; Nakajima, N; Ohdachi, S; Sakakibara, S; Osakabe, M; Murakami, S; Watanabe, K Y; Goto, M; Kawahata, K; Kolesnichenko, Ya I; Masuzaki, S; Morita, S; Narihara, K; Narushima, Y; Takeiri, Y; Tanaka, K; Tokuzawa, T; Yamada, H; Yamada, I; Yamazaki, K

    2004-01-01

    In the Large Helical Device (LHD), energetic ion driven Alfven eigenmodes (AEs) and their impact on energetic ion transport have been studied. The magnetic configuration of the LHD is three-dimensional and has negative magnetic shear over a whole plasma radius in the low beta regime. These features introduce the characteristic structures of the shear Alfven spectrum. In particular, a core-localized type of toroidicity-induced AE (TAE) is most likely because the TAE gap frequency rapidly increases towards the plasma edge. Moreover, helicity-induced AEs (HAEs) can be generated through a toroidal mode coupling as well as poloidal one in the three-dimensional configuration. The following experimental results have been obtained in LHD plasmas heated by tangential neutral beam injection: (1) observation of core-localized TAEs having odd as well as even parity, (2) eigenmode transition of the core-localized TAE to global AEs (GAEs), which phenomenon is very similar to that in a reversed shear tokamak, (3) observation of HAEs of which the frequency is about eight times higher than the TAE gap frequency, (4) enhanced radial transport/loss of energetic ions caused by bursting TAEs in a relatively high beta regime, and (5) seed formation of internal transport barriers induced by TAE-induced energetic ion transport. These results will be important and interesting information for AE physics in toroidal plasmas

  16. Water's Interfacial Hydrogen Bonding Structure Reveals the Effective Strength of Surface-Water Interactions.

    Shin, Sucheol; Willard, Adam P

    2018-06-05

    We combine all-atom molecular dynamics simulations with a mean field model of interfacial hydrogen bonding to analyze the effect of surface-water interactions on the structural and energetic properties of the liquid water interface. We show that the molecular structure of water at a weakly interacting ( i.e., hydrophobic) surface is resistant to change unless the strength of surface-water interactions are above a certain threshold. We find that below this threshold water's interfacial structure is homogeneous and insensitive to the details of the disordered surface, however, above this threshold water's interfacial structure is heterogeneous. Despite this heterogeneity, we demonstrate that the equilibrium distribution of molecular orientations can be used to quantify the energetic component of the surface-water interactions that contribute specifically to modifying the interfacial hydrogen bonding network. We identify this specific energetic component as a new measure of hydrophilicity, which we refer to as the intrinsic hydropathy.

  17. The structure and energetics of midlatitude disturbances accompanying cold-air outbreaks over East Asia

    Lau, N.-C.; Lau, K.-M.

    1984-01-01

    The evolution of extratropical transient waves as they propagate eastward from the Eurasian land mass toward the Pacific during selected cold surge events in the winter Monsoon Experiment (MONEX) is studied. The outstanding cold surge episodes during MONEX are first identified, and the salient synoptic features related to these events are described using composite streamline charts. The structure of rapidly varying disturbances accompanying the cold surges and the associated energetics are examined, and the behavior of those fluctuations over relatively longer time scales is addressed.

  18. Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids.

    Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

    2015-06-18

    We have performed ab initio calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods were accounted in DFT, namely the Tkatchenko-Scheffler method (with and without self-consistent screening), Grimme's methods (D2, D3(BJ)), and the vdW-DF method. Our results reveal that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging from 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.

  19. Insensitive high-energy energetic structural material of tungsten-polytetrafluoroethylene-aluminum composites

    Liu Wang

    2015-11-01

    Full Text Available Energetic structural material is a kind of materials that are inert under normal conditions but could produce exothermic chemical reaction when subjected to impact. This report shows a kind of energetic structural material of tungsten (W-polytetrafluoroethylene (PTFE-aluminum (Al with density of 4.12 g/cm3, excellent ductility and dynamic compressive strength of 96 MPa. Moreover, 50W-35PTFE-15Al (wt% can exhibit a high reaction energy value of more than 2 times of TNT per unit mass and 5 times of TNT per unit volume, respectively, but with excellent insensitivity compared with traditional explosives. Under thermal conditions, the W-PTFE-Al composite can keep stable at 773 K. Under impact loading, when the strain rate up to ∼4820 s−1 coupled with the absorbed energy per unit volume of 120 J/cm3, deflagration occurs and combustion lasts for 500 μs. During impact compressive deformation, the PTFE matrix is elongated into nano-fibers, thus significantly increases the reaction activity of W-PTFE-Al composites. The nano-fiber structure is necessary for the reaction of W-PTFE-Al composites. The formation of PTFE nano-fibers must undergo severe plastic deformation, and therefore the W-PTFE-Al composites exhibit excellent insensitivity and safety. Furthermore, the reaction mechanisms of W-PTFE-Al composites in argon and in air are revealed.

  20. Structural, energetic and electrical properties of boron nitride nanotubes interacting with DMMP chemical agent

    Ganji, M. Darvish, E-mail: ganji_md@yahoo.com [Nanotechnology Research Institute, Faculty of Chemical Engineering, Babol Noshirvani University of Technology, Babol (Iran, Islamic Republic of); Gholian, M.; Mohammadzadeh, S. [Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr (Iran, Islamic Republic of)

    2014-09-30

    Highlights: • ab initio DFT calculations were used for interaction of DMMP with BNNTs. • Full structural optimization was performed for several possible active sites. • Electronic structure of the energetically favorable complexes was analyzed. • The stability of the most stable complex was evaluated at ambient condition. • First-principles calculations showed that DMMP is strongly bound to the small diameter BNNTs. - Abstract: The adsorption of DMMP as an intoxicating chemical warfare agent onto the boron nitride nanotube has been investigated by using density functional theory calculations. Several active sites were considered for both interacting systems and full structural optimization was performed to accurately find the energetically favorable state. It is found that DMMP molecule prefers to be adsorbed strongly on the top site above the B atom of a (5, 0) BNNT with a binding energy of about −103.24 kJ mol{sup −1} and an O–B binding distance of 1.641 Å. We have performed a comparative investigation of BNNTs with different diameters and the results indicate that the DMMP adsorption ability for the side wall of the tubes significantly decreases for higher diameters BNNTs. Furthermore, the adsorption properties of DMMP molecule onto the BNNT have been investigated using the ab initio MD simulation at room temperature. Our result showed that BNNTs facilitates the DMMP detection at ambient conditions for practical applications.

  1. Time-of-flight secondary ion mass spectrometry with energetic cluster ion impact ionization for highly sensitive chemical structure characterization

    Hirata, K., E-mail: k.hirata@aist.go.jp [National Metrology Institute of Japan, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565 (Japan); Saitoh, Y.; Chiba, A.; Yamada, K.; Narumi, K. [Takasaki Advanced Radiation Research Institute (TARRI), Japan Atomic Energy Agency (JAEA), Takasaki, Gumma 370-1292 (Japan)

    2013-11-01

    Energetic cluster ions with energies of the order of sub MeV or greater were applied to time-of-flight (TOF) secondary ion (SI) mass spectrometry. This gave various advantages including enhancement of SIs required for chemical structure characterization and prevention of charging effects in SI mass spectra for organic targets. We report some characteristic features of TOF SI mass spectrometry using energetic cluster ion impact ionization and discuss two future applications of it.

  2. Left ventricular functional, structural and energetic effects of normal aging: Comparison with hypertension.

    Jehill D Parikh

    Full Text Available Both aging and hypertension are significant risk factors for heart failure in the elderly. The purpose of this study was to determine how aging, with and without hypertension, affects left ventricular function.Cross-sectional study of magnetic resonance imaging and 31P spectroscopy-based measurements of left ventricular structure, global function, strains, pulse wave velocity, high energy phosphate metabolism in 48 normal subjects and 40 treated hypertensive patients (though no other cardiovascular disease or diabetes stratified into 3 age deciles from 50-79 years.Normal aging was associated with significant increases in systolic blood pressure, vascular stiffness, torsion, and impaired diastolic function (all P<0.05. Age-matched hypertension exacerbated the effects of aging on systolic pressure, and diastolic function. Hypertension alone, and not aging, was associated with increased left ventricular mass index, reduced energetic reserve, reduced longitudinal shortening and increased endocardial circumferential shortening (all P<0.05. Multiple linear regression analysis showed that these unique hypertensive features were significantly related to systolic blood pressure (P<0.05.1 Hypertension adds to the age-related changes in systolic blood pressure and diastolic function; 2 hypertension is uniquely associated with changes in several aspects of left ventricular structure, function, systolic strains, and energetics; and 3 these uniquely hypertensive-associated parameters are related to the level of systolic blood pressure and so are potentially modifiable.

  3. Structure and optical properties of water covered Cu(110) surfaces

    Baghbanpourasl, A.

    2014-01-01

    In this thesis structural and optical properties of the water covered Cu(110) surface is studied using density functional theory within independent particle approximation. Several stable adsorption structures are studied such as water clusters (monomer, dimer, trimer, tetramer and pentamer), different hexagonal monolayers, partially dissociated water monolayers and three different types of chains among them a chain that consists of pentagon rings. For a copper surface in contact with water vapor, the energetically stable H 2 O/OH adsorbed structures are compared thermodynamically using adsorption free energy (change of free energy due to adsorption). Several phase diagrams with respect to temperature and pressure are calculated. It is found that among the large number of energetically stable structures (i.e. structures with positive adsorption energy ) only limited number of them are thermodynamically stable. These thermodynamically stable structures are the class of almost energetically degenerate hexagonal overlayers, one type of partially dissociated water structure that contains Bjerrum defect in the hydrogen bond network and pentagon chain. Since hydrogen atoms are light weight their vibrational effects can be considerable. Zero point vibration decreases the adsorption energy up to 0.1 eV and free energy of adsorbed molecules arising from vibrational degree of freedom can go up to -0.2 eV per adsorbed molecule at 500 Kelvin. However zero point energy and vibrational free energy of adsorbed molecules do not alter relative stability of the adsorbed structures. To account for the long range van der Waals interactions, a semi-empirical scheme is applied. Reflectance Anisotropy Spectroscopy (RAS) is a fast and non destructive optical method that can be used to prob the surface in different conditions such as vacuum and electro-chemical environment. Elasto-optic coeficients of bulk are calculated from first principles and the change of the RA spectrum of the bare Cu

  4. Multiscale Modeling of Grain Boundaries in ZrB2: Structure, Energetics, and Thermal Resistance

    Lawson, John W.; Daw, Murray S.; Squire, Thomas H.; Bauschlicher, Charles W., Jr.

    2012-01-01

    A combination of ab initio, atomistic and finite element methods (FEM) were used to investigate the structures, energetics and lattice thermal conductance of grain boundaries for the ultra high temperature ceramic ZrB2. Atomic models of idealized boundaries were relaxed using density functional theory. Information about bonding across the interfaces was determined from the electron localization function. The Kapitza conductance of larger scale versions of the boundary models were computed using non-equilibrium molecular dynamics. The interfacial thermal parameters together with single crystal thermal conductivities were used as parameters in microstructural computations. FEM meshes were constructed on top of microstructural images. From these computations, the effective thermal conductivity of the polycrystalline structure was determined.

  5. Kinetic and energetic approaches to analysis of scabbing fracture of structural steels under thermal shock

    Molitvin, A.M.

    2002-01-01

    The regularities of the scabbing fracture of nine brands of structural steels under the conditions of the impact of the nuclear explosion X-ray irradiation are studied. The time dependences of the scabbing strength of the structural materials under thermal shock, initiated by the X-ray irradiation, are established within the frames of the approach to the problem on the scabbing fracture. The time dependences of the critical specific energy of the steels fracture under the conditions of the X-ray irradiation effect are determined within the frames of the energetic approach to the problem on the scabbing fracture, based on the comparison of the sample energy reserve and fracture work [ru

  6. Structural and energetic study of cation-π-cation interactions in proteins.

    Pinheiro, Silvana; Soteras, Ignacio; Gelpí, Josep Lluis; Dehez, François; Chipot, Christophe; Luque, F Javier; Curutchet, Carles

    2017-04-12

    Cation-π interactions of aromatic rings and positively charged groups are among the most important interactions in structural biology. The role and energetic characteristics of these interactions are well established. However, the occurrence of cation-π-cation interactions is an unexpected motif, which raises intriguing questions about its functional role in proteins. We present a statistical analysis of the occurrence, composition and geometrical preferences of cation-π-cation interactions identified in a set of non-redundant protein structures taken from the Protein Data Bank. Our results demonstrate that this structural motif is observed at a small, albeit non-negligible frequency in proteins, and suggest a preference to establish cation-π-cation motifs with Trp, followed by Tyr and Phe. Furthermore, we have found that cation-π-cation interactions tend to be highly conserved, which supports their structural or functional role. Finally, we have performed an energetic analysis of a representative subset of cation-π-cation complexes combining quantum-chemical and continuum solvation calculations. Our results point out that the protein environment can strongly screen the cation-cation repulsion, leading to an attractive interaction in 64% of the complexes analyzed. Together with the high degree of conservation observed, these results suggest a potential stabilizing role in the protein fold, as demonstrated recently for a miniature protein (Craven et al., J. Am. Chem. Soc. 2016, 138, 1543). From a computational point of view, the significant contribution of non-additive three-body terms challenges the suitability of standard additive force fields for describing cation-π-cation motifs in molecular simulations.

  7. Final Report: Mechanisms of sputter ripple formation: coupling among energetic ions, surface kinetics, stress and composition

    Chason, Eric; Shenoy, Vivek

    2013-01-22

    Self-organized pattern formation enables the creation of nanoscale surface structures over large areas based on fundamental physical processes rather than an applied template. Low energy ion bombardment is one such method that induces the spontaneous formation of a wide variety of interesting morphological features (e.g., sputter ripples and/or quantum dots). This program focused on the processes controlling sputter ripple formation and the kinetics controlling the evolution of surfaces and nanostructures in high flux environments. This was done by using systematic, quantitative experiments to measure ripple formation under a variety of processing conditions coupled with modeling to interpret the results.

  8. Nanoclusters in bcc-Fe containing vacancies, copper and nickel: Structure and energetics

    Al-Motasem, A.T.; Posselt, M.; Bergner, F.

    2011-01-01

    Highlights: → Fe-Cu-Ni model alloys for RPV steels. → Atomistic simulation, mainly MMC and MD simulations. → Finding the most stable configurations of defect clusters. → Energetics of clusters, formation and binding energies. → Size dependence of monomer binding energy formula as input for OKMC methods. - Abstract: The most stable atomic configuration of coherent nanoclusters in bcc-Fe formed by vacancies, Cu and Ni as well as the corresponding energetics are determined by on-lattice simulated annealing and subsequent off-lattice relaxation. An interatomic potential recently designed for investigations of radiation-induced effects in the ternary Fe-Cu-Ni system is used in the atomistic simulations. Ternary v l Cu m Ni n clusters show a core-shell structure with vacancies in the core coated by a shell of Cu atoms, followed by a shell of Ni atoms. In binary Cu m Ni n clusters the Cu core is covered by a shell of Ni atoms. On the contrary, binary v l Ni n clusters consist of a pure vacancy cluster surrounded by an agglomeration of Ni atoms. The latter is similar to a pure Ni cluster (Ni n ) and consists of Ni atoms at the second nearest neighbor distance. Because of this special arrangement of atoms v l Ni n and Ni n are also called quasi-clusters. In all clusters investigated Ni atoms may be nearest neighbors of Cu atoms but never nearest neighbors of vacancies or other Ni atoms. The atomic configurations found can be understood by the peculiarities of the binding between vacancies, Cu, Ni and Fe atoms. The structure obtained for Cu m Ni n clusters is in agreement with previous theoretical results and with indications from measurements while for the other clusters reference data are not available. It is shown that the presence of Ni atoms promotes the nucleation of clusters containing vacancies and Cu. This is in agreement with experimental observations and with recent results of atomic kinetic Monte Carlo simulations. Based on the specific atomic structure

  9. Protein energetic conformational analysis from NMR chemical shifts (PECAN) and its use in determining secondary structural elements

    Eghbalnia, Hamid R.; Wang Liya; Bahrami, Arash [National Magnetic Resonance Facility at Madison, Biochemistry Department (United States); Assadi, Amir [University of Wisconsin-Madison, Mathematics Department (United States); Markley, John L. [National Magnetic Resonance Facility at Madison, Biochemistry Department (United States)], E-mail: eghbalni@nmrfam.wisc.edu

    2005-05-15

    We present an energy model that combines information from the amino acid sequence of a protein and available NMR chemical shifts for the purposes of identifying low energy conformations and determining elements of secondary structure. The model ('PECAN', Protein Energetic Conformational Analysis from NMR chemical shifts) optimizes a combination of sequence information and residue-specific statistical energy function to yield energetic descriptions most favorable to predicting secondary structure. Compared to prior methods for secondary structure determination, PECAN provides increased accuracy and range, particularly in regions of extended structure. Moreover, PECAN uses the energetics to identify residues located at the boundaries between regions of predicted secondary structure that may not fit the stringent secondary structure class definitions. The energy model offers insights into the local energetic patterns that underlie conformational preferences. For example, it shows that the information content for defining secondary structure is localized about a residue and reaches a maximum when two residues on either side are considered. The current release of the PECAN software determines the well-defined regions of secondary structure in novel proteins with assigned chemical shifts with an overall accuracy of 90%, which is close to the practical limit of achievable accuracy in classifying the states.

  10. Protein energetic conformational analysis from NMR chemical shifts (PECAN) and its use in determining secondary structural elements

    Eghbalnia, Hamid R.; Wang Liya; Bahrami, Arash; Assadi, Amir; Markley, John L.

    2005-01-01

    We present an energy model that combines information from the amino acid sequence of a protein and available NMR chemical shifts for the purposes of identifying low energy conformations and determining elements of secondary structure. The model ('PECAN', Protein Energetic Conformational Analysis from NMR chemical shifts) optimizes a combination of sequence information and residue-specific statistical energy function to yield energetic descriptions most favorable to predicting secondary structure. Compared to prior methods for secondary structure determination, PECAN provides increased accuracy and range, particularly in regions of extended structure. Moreover, PECAN uses the energetics to identify residues located at the boundaries between regions of predicted secondary structure that may not fit the stringent secondary structure class definitions. The energy model offers insights into the local energetic patterns that underlie conformational preferences. For example, it shows that the information content for defining secondary structure is localized about a residue and reaches a maximum when two residues on either side are considered. The current release of the PECAN software determines the well-defined regions of secondary structure in novel proteins with assigned chemical shifts with an overall accuracy of 90%, which is close to the practical limit of achievable accuracy in classifying the states

  11. 2,1,3-Benzothiadiazole: Study of its structure, energetics and aromaticity

    Miranda, Margarida S.; Matos, M. Agostinha R.; Morais, Victor M.F.; Liebman, Joel F.

    2012-01-01

    Highlights: ► Enthalpies of formation of 2,1,3-benzothiadiazole were determined. ► The structure of 2,1,3-benzothiadiazole was obtained from DFT calculations. ► Calculations allowed estimation of enthalpy of formation in gas phase. ► The aromaticity was evaluated by analysis of NICS values. - Abstract: The present work reports an experimental study on the energetics of 2,1,3-benzothiadiazole and a computational study on its structure, energetics and aromaticity. In the experimental part the standard (p° = 0.1 MPa) massic energy of combustion, at T = 298.15 K, was measured by rotating bomb combustion calorimetry, in oxygen, and allowed the calculation of the respective standard molar enthalpy of formation, in the crystalline phase, at T = 298.15 K. The standard molar enthalpy of sublimation, at T = 298.15 K, was measured by high-temperature Calvet microcalorimetry. From the combination of data obtained by both techniques we were able to calculate the respective standard molar enthalpy of formation, in the gas phase, at T = 298.15 K: (276.6 ± 2.5) kJ · mol −1 . This thermochemical parameter was compared with estimates obtained from high level ab initio quantum chemical calculations using the G3(MP2)//B3LYP composite method and various appropriately chosen reactions. The molecular structure of 2,1,3-benzothiadiazole was obtained from DFT calculations with the B3LYP density functional and various basis sets: 6-31G(d), 6-311(d,p), 6-311+G(3df,2p), aug-ccpVTZ and aug-ccpVQZ and its aromaticity and that of some related molecules were evaluated by analysis of nucleus independent chemical shifts (NICS) values.

  12. Plasma and energetic particle structure of a collisionless quasi-parallel shock

    Kennel, C. F.; Scarf, F. L.; Coroniti, F. V.; Russell, C. T.; Smith, E. J.; Wenzel, K. P.; Reinhard, R.; Sanderson, T. R.; Feldman, W. C.; Parks, G. K.

    1983-01-01

    The quasi-parallel interplanetary shock of November 11-12, 1978 from both the collisionless shock and energetic particle points of view were studied using measurements of the interplanetary magnetic and electric fields, solar wind electrons, plasma and MHD waves, and intermediate and high energy ions obtained on ISEE-1, -2, and -3. The interplanetary environment through which the shock was propagating when it encountered the three spacecraft was characterized; the observations of this shock are documented and current theories of quasi-parallel shock structure and particle acceleration are tested. These observations tend to confirm present self consistent theories of first order Fermi acceleration by shocks and of collisionless shock dissipation involving firehouse instability.

  13. The structure of stepped surfaces

    Algra, A.J.

    1981-01-01

    The state-of-the-art of Low Energy Ion Scattering (LEIS) as far as multiple scattering effects are concerned, is discussed. The ion fractions of lithium, sodium and potassium scattered from a copper (100) surface have been measured as a function of several experimental parameters. The ratio of the intensities of the single and double scattering peaks observed in ion scattering spectroscopy has been determined and ion scattering spectroscopy applied in the multiple scattering mode is used to determine the structure of a stepped Cu(410) surface. The average relaxation of the (100) terraces of this surface appears to be very small. The adsorption of oxygen on this surface has been studied with LEIS and it is indicated that oxygen absorbs dissociatively. (C.F.)

  14. Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding.

    Henrik Keränen

    Full Text Available To predict structural and energetic effects of point mutations on ligand binding is of considerable interest in biochemistry and pharmacology. This is not only useful in connection with site-directed mutagenesis experiments, but could also allow interpretation and prediction of individual responses to drug treatment. For G-protein coupled receptors systematic mutagenesis has provided the major part of functional data as structural information until recently has been very limited. For the pharmacologically important A(2A adenosine receptor, extensive site-directed mutagenesis data on agonist and antagonist binding is available and crystal structures of both types of complexes have been determined. Here, we employ a computational strategy, based on molecular dynamics free energy simulations, to rationalize and interpret available alanine-scanning experiments for both agonist and antagonist binding to this receptor. These computer simulations show excellent agreement with the experimental data and, most importantly, reveal the molecular details behind the observed effects which are often not immediately evident from the crystal structures. The work further provides a distinct validation of the computational strategy used to assess effects of point-mutations on ligand binding. It also highlights the importance of considering not only protein-ligand interactions but also those mediated by solvent water molecules, in ligand design projects.

  15. The quiet time structure of energetic (35--560 keV) radiation belt electrons

    Lyons, L.R.; Williams, D.J.

    1975-01-01

    Detailed Explorer 45 equatorial observations of the quiet time structure of radiation belt electrons (35--560 keV) for 1.7approximately-less-thanLapproximately-less-than5.2 are presented. Throughout the slot region and outer regions of the plasmasphere the observed pitch angle distributions are found to agree with those expected from resonant interactions with the plasmaspheric whistler mode wave band. Coulomb collisions become the dominant loss mechanism within the inner zone. The overall two-zone structure of the observed radial profiles is found to agree with the equilibrium structure expected to result from a balance between pitch angle scattering losses and radial diffusion from an average outer zone source. This agreement suggests that the dominant quiet time source and loss mechanisms have been identified and evaluated for energetic radiation belt electrons within the plasmasphere. In the outer regions of the plasmasphere (Lapprox.5) the equilibrium structure is observed to be modified by daily flux variations associated with changes in the level of magnetic activity that occur even during relatively quiet times. Within the inner region of the plasmasphere (Lapproximately-less-than3.5), electron fluxes are decoupled from these magnetic activity variations by the long time scales (>10 days) required for pitch angle and radial diffusion. Consequently, fluxes of these electrons are observed to remain nearly constant at equilibrium levels throughout the quiet periods examined

  16. Structures, Energetics and Spectroscopic Fingerprints of Water Clusters n=2-24

    Yoo, Soohaeng; Xantheas, Sotiris S.

    2017-06-08

    This chapter discusses the structures, energetics, and vibrational spectra of the first few (n$24) water clusters obtained from high-level electronic structure calculations. The results are discussed in the perspective of being used to parameterize/assess the accuracy of classical and quantum force fields for water. To this end, a general introduction with the classification of those force fields is presented. Several low-lying families of minima for the medium cluster sizes are considered. The transition from the “all surface” to the “fully coordinated” cluster structures occurring at nD17 and its spectroscopic signature is presented. The various families of minima for nD20 are discussed together with the low energy networks of the pentagonal dodecahedron (H2O)20 water cage. Finally, the low-energy networks of the tetrakaidecahedron (T-cage) (H2O)24 cluster are shown and their significance in the construction of periodic lattices of structure I (sI) of the hydrate lattices is discussed.

  17. Structure of the moon's surface

    Fielder, Gilbert

    1961-01-01

    Structure of the Moon's Surface aims to assemble and marshal relevant matter, and to produce a largely unprejudiced text which brings lunar studies up to date and stresses the importance of certain features of the Moon which have frequently been disregarded in the past, largely because of lack of knowledge about them. The book contains 14 chapters organized into two parts. Part I reviews and summarizes important physical problems. These include the liberations of the moon; height determinations of points of the moon's surface; the figure of the moon; and the moon's temperature and atmosphere.

  18. Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations

    Fischer, Michael; Angel, Ross J.

    2017-05-01

    Density-functional theory (DFT) calculations incorporating a pairwise dispersion correction were employed to optimize the structures of various neutral-framework compounds with zeolite topologies. The calculations used the PBE functional for solids (PBEsol) in combination with two different dispersion correction schemes, the D2 correction devised by Grimme and the TS correction of Tkatchenko and Scheffler. In the first part of the study, a benchmarking of the DFT-optimized structures against experimental crystal structure data was carried out, considering a total of 14 structures (8 all-silica zeolites, 4 aluminophosphate zeotypes, and 2 dense phases). Both PBEsol-D2 and PBEsol-TS showed an excellent performance, improving significantly over the best-performing approach identified in a previous study (PBE-TS). The temperature dependence of lattice parameters and bond lengths was assessed for those zeotypes where the available experimental data permitted such an analysis. In most instances, the agreement between DFT and experiment improved when the experimental data were corrected for the effects of thermal motion and when low-temperature structure data rather than room-temperature structure data were used as a reference. In the second part, a benchmarking against experimental enthalpies of transition (with respect to α-quartz) was carried out for 16 all-silica zeolites. Excellent agreement was obtained with the PBEsol-D2 functional, with the overall error being in the same range as the experimental uncertainty. Altogether, PBEsol-D2 can be recommended as a computationally efficient DFT approach that simultaneously delivers accurate structures and energetics of neutral-framework zeotypes.

  19. Energetic Systems

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

  20. Warming alters energetic structure and function but not resilience of soil food webs

    Schwarz, Benjamin; Barnes, Andrew D.; Thakur, Madhav P.; Brose, Ulrich; Ciobanu, Marcel; Reich, Peter B.; Rich, Roy L.; Rosenbaum, Benjamin; Stefanski, Artur; Eisenhauer, Nico

    2017-12-01

    Climate warming is predicted to alter the structure, stability, and functioning of food webs1-5. Yet, despite the importance of soil food webs for energy and nutrient turnover in terrestrial ecosystems, the effects of warming on these food webs—particularly in combination with other global change drivers—are largely unknown. Here, we present results from two complementary field experiments that test the interactive effects of warming with forest canopy disturbance and drought on energy flux in boreal-temperate ecotonal forest soil food webs. The first experiment applied a simultaneous above- and belowground warming treatment (ambient, +1.7 °C, +3.4 °C) to closed-canopy and recently clear-cut forest, simulating common forest disturbance6. The second experiment crossed warming with a summer drought treatment (-40% rainfall) in the clear-cut habitats. We show that warming reduces energy flux to microbes, while forest canopy disturbance and drought facilitates warming-induced increases in energy flux to higher trophic levels and exacerbates the reduction in energy flux to microbes, respectively. Contrary to expectations, we find no change in whole-network resilience to perturbations, but significant losses in ecosystem functioning. Warming thus interacts with forest disturbance and drought, shaping the energetic structure of soil food webs and threatening the provisioning of multiple ecosystem functions in boreal-temperate ecotonal forests.

  1. Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides

    Hinuma, Yoyo; Hayashi, Hiroyuki; Kumagai, Yu; Tanaka, Isao; Oba, Fumiyasu

    2017-09-01

    High-throughput first-principles calculations based on density functional theory (DFT) are a powerful tool in data-oriented materials research. The choice of approximation to the exchange-correlation functional is crucial as it strongly affects the accuracy of DFT calculations. This study compares performance of seven approximations, six of which are based on Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) with and without Hubbard U and van der Waals corrections (PBE, PBE+U, PBED3, PBED3+U, PBEsol, and PBEsol+U), and the strongly constrained and appropriately normed (SCAN) meta-GGA on the energetics and crystal structure of elementary substances and binary oxides. For the latter, only those with closed-shell electronic structures are considered, examples of which include C u2O , A g2O , MgO, ZnO, CdO, SnO, PbO, A l2O3 , G a2O3 , I n2O3 , L a2O3 , B i2O3 , Si O2 , Sn O2 , Pb O2 , Ti O2 , Zr O2 , Hf O2 , V2O5 , N b2O5 , T a2O5 , Mo O3 , and W O3 . Prototype crystal structures are selected from the Inorganic Crystal Structure Database (ICSD) and cation substitution is used to make a set of existing and hypothetical oxides. Two indices are proposed to quantify the extent of lattice and internal coordinate relaxation during a calculation. The former is based on the second invariant and determinant of the transformation matrix of basis vectors from before relaxation to after relaxation, and the latter is derived from shifts of internal coordinates of atoms in the unit cell. PBED3, PBEsol, and SCAN reproduce experimental lattice parameters of elementary substances and oxides well with few outliers. Notably, PBEsol and SCAN predict the lattice parameters of low dimensional structures comparably well with PBED3, even though these two functionals do not explicitly treat van der Waals interactions. SCAN gives formation enthalpies and Gibbs free energies closest to experimental data, with mean errors (MEs) of 0.01 and -0.04 eV, respectively, and root

  2. Structures and energetics of hydrated deprotonated cis-pinonic acid anion clusters and their atmospheric relevance

    Hou, Gao-Lei; Zhang, Jun; Valiev, Marat; Wang, Xue-Bin

    2017-01-01

    Pinonic acid, a C10-monocarboxylic acid with a hydrophilic –CO2H group and a hydrophobic hydrocarbon backbone, is a key intermediate oxidation product of α-pinene – an important monoterpene compound in biogenic emission processes that influences the atmosphere. Molecular interaction between cis-pinonic acid and water is essential for understanding its role in the formation and growth of pinene-derived secondary organic aerosols. In this work, we studied the structures, energetics, and optical properties of hydrated clusters of cis-pinonate anion (cPA–), the deprotonated form of cis-pinonic acid, by negative ion photoelectron spectroscopy and ab initio theoretical calculations. Our results show that cPA– can adopt two different structural configurations – open and folded. In the absence of waters, the open configuration has the lowest energy and provides the best agreement with the experiment. The addition waters, which mainly interact with the negatively charged -CO2– group, gradually stabilize the folded configuration and lower its energy difference relative to the most stable open-configured structure. Thermochemical and equilibrium hydrate distribution analysis suggests that the mono- and di- hydrates are likely to exist in humid atmospheric environment with high populations. The detailed molecular description of cPA– hydrated clusters unraveled in this study provides a valuable reference for understanding the initial nucleation process and aerosol formation involving organics containing both hydrophilic and hydrophobic groups, as well as for analyzing the optical properties of those organic aerosols.

  3. Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics

    Ünal, Aslı; Bozkaya, Uǧur

    2018-03-01

    An extensive study of structures and energetics for anionic pentamer and hexamer clusters is performed employing high level ab initio quantum chemical methods, such as the density-fitted orbital-optimized linearized coupled-cluster doubles (DF-OLCCD), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] methods. In this study, sixteen anionic pentamer clusters and eighteen anionic hexamer clusters are reported. Relative, binding, and vertical detachment energies (VDE) are presented at the complete basis set limit (CBS), extrapolating energies of aug4-cc-pVTZ and aug4-cc-pVQZ custom basis sets. The largest VDE values obtained at the CCSD(T)/CBS level are 9.9 and 11.2 kcal mol-1 for pentamers and hexamers, respectively, which are in very good agreement with the experimental values of 9.5 and 11.1 kcal mol-1. Our binding energy results, at the CCSD(T)/CBS level, indicate strong bindings in anionic clusters due to hydrogen bond interactions. The average binding energy per water molecules is -5.0 and -5.3 kcal mol-1 for pentamers and hexamers, respectively. Furthermore, our results demonstrate that the DF-OLCCD method approaches to the CCSD(T) quality for anionic clusters. The inexpensive analytic gradients of DF-OLCCD compared to CCSD or CCSD(T) make it very attractive for high-accuracy studies.

  4. Biofunctionalization of surfaces by energetic ion implantation: Review of progress on applications in implantable biomedical devices and antibody microarrays

    Bilek, Marcela M. M.

    2014-08-01

    Despite major research efforts in the field of biomaterials, rejection, severe immune responses, scar tissue and poor integration continue to seriously limit the performance of today's implantable biomedical devices. Implantable biomaterials that interact with their host via an interfacial layer of active biomolecules to direct a desired cellular response to the implant would represent a major and much sought after improvement. Another, perhaps equally revolutionary, development that is on the biomedical horizon is the introduction of cost-effective microarrays for fast, highly multiplexed screening for biomarkers on cell membranes and in a variety of analyte solutions. Both of these advances will rely on effective methods of functionalizing surfaces with bioactive molecules. After a brief introduction to other methods currently available, this review will describe recently developed approaches that use energetic ions extracted from plasma to facilitate simple, one-step covalent surface immobilization of bioactive molecules. A kinetic theory model of the immobilization process by reactions with long-lived, mobile, surface-embedded radicals will be presented. The roles of surface chemistry and microstructure of the ion treated layer will be discussed. Early progress on applications of this technology to create diagnostic microarrays and to engineer bioactive surfaces for implantable biomedical devices will be reviewed.

  5. Refined energetic ordering for sulphate-water (n = 3-6) clusters using high-level electronic structure calculations

    Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S.; Epifanovsky, Evgeny; Head-Gordon, Martin

    2012-10-01

    This work reports refinements of the energetic ordering of the known low-energy structures of sulphate-water clusters ? (n = 3-6) using high-level electronic structure methods. Coupled cluster singles and doubles with perturbative triples (CCSD(T)) is used in combination with an estimate of basis set effects up to the complete basis set limit using second-order Møller-Plesset theory. Harmonic zero-point energy (ZPE), included at the B3LYP/6-311 + + G(3df,3pd) level, was found to have a significant effect on the energetic ordering. In fact, we show that the energetic ordering is a result of a delicate balance between the electronic and vibrational energies. Limitations of the ZPE calculations, both due to electronic structure errors, and use of the harmonic approximation, probably constitute the largest remaining errors. Due to the often small energy differences between cluster isomers, and the significant role of ZPE, deuteration can alter the relative energies of low-lying structures, and, when it is applied in conjunction with calculated harmonic ZPEs, even alters the global minimum for n = 5. Experiments on deuterated clusters, as well as more sophisticated vibrational calculations, may therefore be quite interesting.

  6. Surface structure of AU3Cu(001)

    Eckstein, G.A.; Maupai, S.; Dakkouri, A.S.

    1999-01-01

    The surface morphology, composition, and structure of Au3Cu(001) as determined by scanning tunneling microscopy and surface x-ray diffraction are presented. Atomic resolution STM images reveal distinctive geometric features. The analysis of the surface x-ray diffraction data provides clear evidence...... for the surface structure. [S0163-1829(99)04535-X]....

  7. Microhydration effect on structural, energetic and light scattering properties of first branched interstellar molecule ( i-PrCN)

    Chakraborty, Sumana; Routh, Swati; Krishnappa, Madhu

    2015-01-01

    In this work, we have focused on microsolvation of isopropyl cyanide (i-PrCN) as isopropyl cyanide has been recently detected in interstellar space and is of great importance from the astrochemical and bio-chemical point of view for its branching carbon chains. Such branches are needed for many molecules crucial to life, such as the amino acids that build proteins. The phenomenon of the formation of hydrogen bond affects structure, energetic and electric properties of microhydrated isopropyl ...

  8. SIMULATIONS OF LATERAL TRANSPORT AND DROPOUT STRUCTURE OF ENERGETIC PARTICLES FROM IMPULSIVE SOLAR FLARES

    Tooprakai, P. [Department of Physics, Faculty of Science, Chulalongkorn University, Bangkok 10330 (Thailand); Seripienlert, A.; Ruffolo, D.; Chuychai, P. [Thailand Center of Excellence in Physics, CHE, Ministry of Education, Bangkok 10400 (Thailand); Matthaeus, W. H., E-mail: david.ruf@mahidol.ac.th [Bartol Research Institute and Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States)

    2016-11-10

    We simulate trajectories of energetic particles from impulsive solar flares for 2D+slab models of magnetic turbulence in spherical geometry to study dropout features, i.e., sharp, repeated changes in the particle density. Among random-phase realizations of two-dimensional (2D) turbulence, a spherical harmonic expansion can generate homogeneous turbulence over a sphere, but a 2D fast Fourier transform (FFT) locally mapped onto the lateral coordinates in the region of interest is much faster computationally, and we show that the results are qualitatively similar. We then use the 2D FFT field as input to a 2D MHD simulation, which dynamically generates realistic features of turbulence such as coherent structures. The magnetic field lines and particles spread non-diffusively (ballistically) to a patchy distribution reaching up to 25° from the injection longitude and latitude at r ∼ 1 au. This dropout pattern in field line trajectories has sharper features in the case of the more realistic 2D MHD model, in better qualitative agreement with observations. The initial dropout pattern in particle trajectories is relatively insensitive to particle energy, though the energy affects the pattern’s evolution with time. We make predictions for future observations of solar particles near the Sun (e.g., at 0.25 au), for which we expect a sharp pulse of outgoing particles along the dropout pattern, followed by backscattering that first remains close to the dropout pattern and later exhibits cross-field transport to a distribution that is more diffusive, yet mostly contained within the dropout pattern found at greater distances.

  9. SIMULATIONS OF LATERAL TRANSPORT AND DROPOUT STRUCTURE OF ENERGETIC PARTICLES FROM IMPULSIVE SOLAR FLARES

    Tooprakai, P.; Seripienlert, A.; Ruffolo, D.; Chuychai, P.; Matthaeus, W. H.

    2016-01-01

    We simulate trajectories of energetic particles from impulsive solar flares for 2D+slab models of magnetic turbulence in spherical geometry to study dropout features, i.e., sharp, repeated changes in the particle density. Among random-phase realizations of two-dimensional (2D) turbulence, a spherical harmonic expansion can generate homogeneous turbulence over a sphere, but a 2D fast Fourier transform (FFT) locally mapped onto the lateral coordinates in the region of interest is much faster computationally, and we show that the results are qualitatively similar. We then use the 2D FFT field as input to a 2D MHD simulation, which dynamically generates realistic features of turbulence such as coherent structures. The magnetic field lines and particles spread non-diffusively (ballistically) to a patchy distribution reaching up to 25° from the injection longitude and latitude at r ∼ 1 au. This dropout pattern in field line trajectories has sharper features in the case of the more realistic 2D MHD model, in better qualitative agreement with observations. The initial dropout pattern in particle trajectories is relatively insensitive to particle energy, though the energy affects the pattern’s evolution with time. We make predictions for future observations of solar particles near the Sun (e.g., at 0.25 au), for which we expect a sharp pulse of outgoing particles along the dropout pattern, followed by backscattering that first remains close to the dropout pattern and later exhibits cross-field transport to a distribution that is more diffusive, yet mostly contained within the dropout pattern found at greater distances.

  10. Structural-energetic interpretation of competition between complex forms in the UBr3-MBr systems

    Suglobova, I.G.; Chirkst, D.Eh.

    1978-01-01

    The calorimetric method has been used for determining standard enthalpy values of the formation of bromouranates of alkali metals (M 2 UBr 5 ) and for checking the enthalpy value of the uranium tribromide formation. ΔH 0 of UBr 3 formation is -182.2+-0.5 kcal/mol. Enthalpies of the formation of pentabromouranates from binary bromides (and from simple substances) are: -6.6(-384.3) for K 2 VBr 5 , -9.7(-390.9) for Rb 2 VBr 5 , -10.21(-395.0) kcal/mol for Cs 2 VBr 5 . The error is +-0.5(+-10) kcal/mol. For Cs 3 VBr 6 the enthalpy of the formation is -10+-2 (-496+-3) kcal/mol. The M 2 VBr 5 compounds have rhombic lattices of the Tl 2 AlF 5 type. Sizes of elementary cells and uranium-alkali metal distances in polycrystals of the complexes have been determined on the base of X-ray diffraction patterns. Obtained picnometric densities of 4.51 (M=K), 4.79 (M=Rb), and 4.86+-0.01 g/cm 3 (M=Cs) agree with calculated values. The energy of the V(3)-Br bond is 53+-2 kcal/mol when the uranium coordination number equals 6. A new method has been proposed for evaluating the energy of the crystal lattice of the complexes by interionic distance with the aid of linear extrapolation of expeimental data for binary compounds in logarythmic coordinates. The relationship has been shown between the values and the nature of outer-spherical energetic effects and crystal structure of the complexes

  11. Electronic excitation of Ti atoms sputtered by energetic Ar+ and He+ from clean and monolayer oxygen covered surfaces

    Pellin, M.J.; Gruen, D.M.; Young, C.E.; Wiggins, M.D.; Argonne National Lab., IL

    1983-01-01

    Electronic excitation of Ti atoms ejected during energetic ion bombardment (Ar + , He + ) of well characterized clean and oxygen covered polycrystalline Ti metal surfaces has been determined. For states with 0 to 2 eV and 3 to 5.5 eV of electronic energy, static mode laser fluorescence spectroscopy (LFS) and static mode spontaneous fluorescence spectroscopy (SFS) were used respectively. These experiments which were carried out in a UHV ( -10 Torr) system equipped with an Auger spectrometer provide measurements of the correlation between oxygen coverage (0 to 3 monolayers) and the excited state distribution of sputtered Ti atoms. The experimentally determined electronic partition function of Ti atoms does not show an exponential dependence on energy (E) above the ground state but rather an E -2 or E -3 power law dependence. (orig.)

  12. Surface characterization of an energetic material, pentaerythritoltetranitrate (PETN), having a thin coating achieved through a starved addition microencapsulation technique

    Worley, C.M.

    1986-05-07

    The objective of this research was to: (1) determine the nature of a thin coating on an explosive material which was applied using a starved addition microencapsulation technique, (2) understand the coating/crystal bond, and (3) investigate the wettability/adhesion of plastic/solvent combinations using the coating process. The coating used in this work was a Firestone Plastic Company copolymer (FPC-461) of vinylchloride/trifluorochloroethylene in a 1.5/1.0 weight ratio. The energetic explosive examined was pentaerythritoltetranitrate (PETN). The coating process used was starved addition followed by a solvent evaporation technique. Surface analytical studies, completed for characterization of the coating process, show (1) evidence that the polymer coating is present, but not continuous, over the surface of PETN; (2) the average thickness of the polymer coating is between 16-32 A and greater than 44 A, respectively, for 0.5 and 20 wt % coated PETN; (3) no changes in surface chemistry of the polymer or the explosive material following microencapsulation; and (4) the presence of explosive material on the surface of 0.5 wt % FPC-461 coated explosives. 5 refs., 15 figs., 6 tabs.

  13. On real structures on rigid surfaces

    Kulikov, Vik S; Kharlamov, V M

    2002-01-01

    We construct examples of rigid surfaces (that is, surfaces whose deformation class consists of a unique surface) with a particular behaviour with respect to real structures. In one example the surface has no real structure. In another it has a unique real structure, which is not maximal with respect to the Smith-Thom inequality. These examples give negative answers to the following problems: the existence of real surfaces in each deformation class of complex surfaces, and the existence of maximal real surfaces in every complex deformation class that contains real surfaces. Moreover, we prove that there are no real surfaces among surfaces of general type with p g =q=0 and K 2 =9. These surfaces also provide new counterexamples to the 'Dif = Def' problem

  14. On real structures on rigid surfaces

    Kulikov, Vik S [Steklov Mathematical Institute, Russian Academy of Sciences (Russian Federation); Kharlamov, V M [Institut de Recherche Matematique Avanee Universite Louis Pasteur et CNRS 7 rue Rene Descartes (France)

    2002-02-28

    We construct examples of rigid surfaces (that is, surfaces whose deformation class consists of a unique surface) with a particular behaviour with respect to real structures. In one example the surface has no real structure. In another it has a unique real structure, which is not maximal with respect to the Smith-Thom inequality. These examples give negative answers to the following problems: the existence of real surfaces in each deformation class of complex surfaces, and the existence of maximal real surfaces in every complex deformation class that contains real surfaces. Moreover, we prove that there are no real surfaces among surfaces of general type with p{sub g}=q=0 and K{sup 2}=9. These surfaces also provide new counterexamples to the 'Dif = Def' problem.

  15. Incidence Angle Effect of Energetic Carbon Ions on Deposition Rate, Topography, and Structure of Ultrathin Amorphous Carbon Films Deposited by Filtered Cathodic Vacuum Arc

    Wang, N.; Komvopoulos, K.

    2012-01-01

    The effect of the incidence angle of energetic carbon ions on the thickness, topography, and structure of ultrathin amorphous carbon (a-C) films synthesized by filtered cathodic vacuum arc (FCVA) was examined in the context of numerical

  16. Surface damage of TFTR protective plate candidate materials by energetic D+ irradiation

    Kaminsky, M.; Das, S.K.

    1979-01-01

    Experiments were conducted to determine the surface damage of ATJ graphite, V, Cu, and Type 316 stainless steel under 60-keV D + irradiation. The irradiations were conducted in the pulsed mode. For a total accumulated dose of 8.1 x 10 18 ions/cm 2 , blisters were readily seen for Cu surfaces, but no blisters were observed on Type 316 stainless steel and vanadium surfaces. For the case of ATJ graphite, the surface damage was observed in the form of ridges and grooves. In the case of copper, many large blisters with diameters ranging from 3.5 μm to 46 μm are observed in addition to some small ones (average diameter approx. 2 μm. The blister density of the large blisters is the highest in the case of copper (1.1 x 10 5 blisters/cm 2 ). These observations of blister formation are related to the differences in the premeability of deuterium in these materials. An examination of the cross section of the ridges in fractured samples of graphite indicates that they are not hollow. The mechanisms of formation of these ridges is not clear at present. 1 figure

  17. Energetic driving force of H spillover between rhodium and titania surfaces : a DFT view

    Conradie, J.; Gracia, J.; Niemantsverdriet, J.W.

    2012-01-01

    Hydrogen spillover from a rhodium particle, over the most stable (111) surface, to a TiO2 rutile support occurs at low hydrogen coverage because the adsorption energy of H atoms at low hydrogen coverage on rutile is larger than that on rhodium. H diffuses over the support with an activation barrier

  18. MR imaging of brain surface structures: Surface anatomy scanning

    Katada, K.; Koga, S.; Asahina, M.; Kanno, T.; Asahina, K.

    1987-01-01

    Preoperative evaluation of brain surface anatomy, including cortical sulci and veins, relative to cerebral and cerebellar lesions is an important subject for surgeons. Until now, no imaging modality existed that allowed direct visualization of brain surface anatomy. A new MR imaging technique (surface anatomy scanning) was developed to visualize brain surface structures. The technique uses a spin-echo pulse sequence with long repetition and echo times, thick sections and a surface coil. Cortical sulci, fissures, veins, and intracranial lesions were clearly identified with this technique. Initial clinical results indicate that surface anatomy scanning is useful for lesion localization and for detailed evaluation of cortical and subcortical lesions

  19. Surface magnetic structures in amorphous ferromagnetic microwires

    Usov, N.A., E-mail: usov@obninsk.ru [National University of Science and Technology «MISIS», 119049 Moscow (Russian Federation); Pushkov Institute of Terrestrial Magnetism, Ionosphere and Radio Wave Propagation, Russian Academy of Sciences, IZMIRAN, 108840 Troitsk, Moscow (Russian Federation); Serebryakova, O.N.; Gudoshnikov, S.A. [National University of Science and Technology «MISIS», 119049 Moscow (Russian Federation); Pushkov Institute of Terrestrial Magnetism, Ionosphere and Radio Wave Propagation, Russian Academy of Sciences, IZMIRAN, 108840 Troitsk, Moscow (Russian Federation); Tarasov, V.P. [National University of Science and Technology «MISIS», 119049 Moscow (Russian Federation)

    2017-05-01

    The spatial period of magnetization perturbations that occur near the surface of magnetic nanotube or nanowire under the influence of surface magnetic anisotropy is determined by means of numerical simulation as a function of the sample geometry and material parameters. The surface magnetization distribution obtained is then used to estimate the period of the surface magnetic texture in amorphous microwire of several micrometers in diameter by means of appropriate variational procedure. The period of the surface magnetic texture in amorphous microwire is found to be significantly smaller than the wire diameter. - Highlights: • Magnetic structure may arise near the magnetic nanotube surface under the influence of surface magnetic anisotropy. • The period of the surface magnetization pattern is calculated as a function of the sample geometry. • Similar magnetic structure may exist in amorphous microwire of several micrometers in diameter. • The period of the surface magnetic structure in amorphous wire is found to be significantly smaller than the wire diameter.

  20. The influence of preformed plasma on the surface-guided lateral transport of energetic electrons in ultraintense short laser–foil interactions

    Yuan, X H; Zheng, J; Liu, J L; Fang, Y; Sheng, Z M; Carroll, D C; Gray, R J; Brenner, C M; Coury, M; Tresca, O; Neely, D; McKenna, P; Chen, L M; Li, Y T; Zielbauer, B; Kühl, T

    2014-01-01

    The lateral transport patterns of energetic electrons in thin foil targets irradiated with relativistically intense, picosecond laser pulses with different peak-to-pedestal intensity contrast ratios are reported. For ‘low contrast’ pulses, a large current of energetic electrons is found to be transported along the target front surface, due to the formation of strong quasi-static electric and magnetic fields. This is distinctly different from the case with ‘high contrast’ pulses, where energetic electrons are spatially confined. Although this lateral transport reduces the efficiency of the laser energy coupling into ion and radiation production in the region of the laser focus, it can play an important role in directing energy transport in advanced fast ignition schemes involving hollow cone targets and also in heating the target (to generate states of warm dense matter) in regions far from the drive laser focus. (paper)

  1. Thermal Characteristics of Pyranometers and Pyrgeometers in Atmosphere-Surface Energetic Measurements

    Tsay, Si-Chee; Einaudi, Franco (Technical Monitor)

    2000-01-01

    Since the introduction of thermopile, pyranometers (solar, e.g., 0.3 - 3.0 microns) and pyrgeometers (terrestrial, e.g., 4 - 50 microns) have become instruments commonly used for measuring the broadband hemispherical irradiances at the surface in a long-term, monitoring mode for decades. These commercially available radiometers have been manufactured in several countries such as from the United States, Asia, and Europe, and are generally reliable and economical. These worldwide distributions of surface measurements become even more important in the era of Earth remote sensing in studying climate change. However, recent studies from field campaigns have pointed out that erroneous factors (e.g., temperature gradients between the filter dome and detector, emissivity of the thermopile) are responsible for the unacceptable level of uncertainty (e.g., 20 W/sq m). It is best to utilize an energy balance equation to describe the thermal dome effect of pyranometers and pyrgeometers. Therefore, quality of pyranometer and pyrgeometer measurements can be improved largely by applying proper knowledge of the thermal parameters affecting the operation of the thermopile systems. Data correction procedure and algorithm will be presented and discussed.

  2. Energetics and self-diffusion behavior of Zr atomic clusters on a Zr(0 0 0 1) surface

    Liu Fusheng [Department of Applied Physics, Hunan University, Changsha 410082 (China); Hu Wangyu [Department of Applied Physics, Hunan University, Changsha 410082 (China)], E-mail: wangyuhu2001cn@yahoo.com.cn; Deng Huiqiu; Luo Wenhua; Xiao Shifang [Department of Applied Physics, Hunan University, Changsha 410082 (China); Yang Jianyu [Department of Maths and Physics, Hunan Institute of Engineering, Xiangtan 411104 (China)

    2009-09-15

    Using a molecular dynamics method and a modified analytic embedded atom potential, the energetic and the self-diffusion dynamics of Zr atomic clusters up to eight atoms on {alpha}-Zr(0 0 0 1) surface have been studied. The simulation temperature ranges from 300 to 1100 K and the simulation time varies from 20 to 40 ns. It's found that the heptamer and trimer are more stable comparing to other neighboring non-compact clusters. The diffusion coefficients of clusters are derived from the mean square displacement of cluster's mass-center and the present diffusion coefficients for clusters exhibit an Arrhenius behavior. The Arrhenius relation of the single adatom can be divided into two parts in different temperature range because of their different diffusion mechanisms. The migration energies of clusters increase with increasing the number of atoms in cluster. The differences of the prefactors also come from the diverse diffusion mechanisms. On the facet of 60 nm, the heptamer can be the nuclei in the crystal growth below 370 K.

  3. Aromaticity and stability going in opposite directions: An energetic, structural, magnetic and electronic study of aminopyrimidines

    Ribeiro da Silva, Manuel A.V.; Galvão, Tiago L.P.; Rocha, Inês M.; Santos, Ana Filipa L.O.M.

    2012-01-01

    Highlights: ► Δ f H m o (cr) of 2,4-diaminopyrimidine and 2,4,6-triaminopyrimidine were obtained by combustion calorimetry. ► Sublimation thermodynamics of the compounds was studied by Knudsen effusion technique. ► Ab initio computational calculations were performed for mono-, di- and triaminopyrimidine isomers. ► Molecular energetics were correlated with several criteria of aromaticity. ► The influence of intramolecular hydrogen bonds was explored. - Abstract: The relation between molecular energetics and aromaticity was investigated for the interaction between the amino functional group and the nitrogen atoms of the pyridine and pyrimidine rings, using experimental thermodynamic techniques and computational geometries, enthalpies, chemical shifts, atomic charges and the Quantum Theory of Atoms in Molecules. 2,4-diaminopyrimidine and 2,4,6-triaminopyrimidine were studied by static bomb combustion calorimetry and Knudsen effusion technique. The derived gaseous-phase enthalpies of formation together with the enthalpies of formation of the three isomers of aminopyridine reported in the literature, were compared with the calculated computationally ones and extended to other diamino- and triaminopyrimidine isomers using the MP2/6-311++G(d,p) level of theory. The results were analyzed in terms of enthalpy of interaction between substituents and, due to the absence of meaningful stereochemical hindrance, strong inductive effects, or intramolecular hydrogen bonds according to QTAIM results, the resonance electron delocalization plays an almost exclusive role in the very exothermic enthalpies obtained. Therefore, this enthalpy of interaction was used as an experimental energetic measure of resonance effects and analyzed in terms of aromaticity. It was found that more conjugation between substituents means less aromaticity according to the magnetic (NICS) and electronic (Shannon) criteria, but more aromaticity according to the geometric (HOMA) criterion.

  4. Contact area measurements on structured surfaces

    Kücükyildiz, Ömer Can; Jensen, Sebastian Hoppe Nesgaard; De Chiffre, Leonardo

    In connection with the use of brass specimens featuring structured surfaces in a tribology test, an algorithm was developed for automatic measurement of the contact area by optical means.......In connection with the use of brass specimens featuring structured surfaces in a tribology test, an algorithm was developed for automatic measurement of the contact area by optical means....

  5. Photoelectric effect in surface-barrier structures

    Kononenko, V.K.; Tupenevich, P.A.

    1985-08-01

    Deviations from the Fowler law were observed when investigating photoelectric emission in p-type ZnTe surface-barrier structures. The revealed peculiarities of the structure photosensitivity spectrum are explained by the electron transitions involving surface states at the metal-semiconductor interface. (author)

  6. Impact damage reduction by structured surface geometry

    Kusano, Yukihiro; Fedorov, Vladimir; McGugan, Malcolm

    2018-01-01

    performance was observed for polyurethane-coated fibre composites with structured geometries at the back surfaces. Repeated impacts by rubber balls on the coated side caused damage and delamination of the coating. The laminates with structured back surfaces showed longer durability than those with a flat back...

  7. Moulding of Sub-micrometer Surface Structures

    Pranov, Henrik; Rasmussen, Henrik K.; Larsen, Niels Bent

    2006-01-01

    The experiments strongly suggest that the possibility to injection mould sub-micrometer surface structures in polymers mainly relates to the forces originating from the adhesive energy between polymer and shim.......The experiments strongly suggest that the possibility to injection mould sub-micrometer surface structures in polymers mainly relates to the forces originating from the adhesive energy between polymer and shim....

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

    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.

  9. Atomic and electronic structures of novel silicon surface structures

    Terry, J.H. Jr.

    1997-03-01

    The modification of silicon surfaces is presently of great interest to the semiconductor device community. Three distinct areas are the subject of inquiry: first, modification of the silicon electronic structure; second, passivation of the silicon surface; and third, functionalization of the silicon surface. It is believed that surface modification of these types will lead to useful electronic devices by pairing these modified surfaces with traditional silicon device technology. Therefore, silicon wafers with modified electronic structure (light-emitting porous silicon), passivated surfaces (H-Si(111), Cl-Si(111), Alkyl-Si(111)), and functionalized surfaces (Alkyl-Si(111)) have been studied in order to determine the fundamental properties of surface geometry and electronic structure using synchrotron radiation-based techniques.

  10. A DFT-D study of structural and energetic properties of TiO2 modifications

    Moellmann, Jonas; Ehrlich, Stephan; Tonner, Ralf; Grimme, Stefan

    2012-01-01

    The structures and relative energies of the three naturally occurring modifications of titanium dioxide (rutile, brookite and anatase) were investigated. For an accurate description, atom-pairwise dispersion-corrected density functional theory (DFT-D) was applied. The DFT-D3 scheme was extended non-empirically to improve the description of Ti atoms in bulk systems. New dispersion coefficients were derived from TDDFT calculations for electrostatically embedded TiO 2 clusters. The dispersion coefficient C 6 TiTi is reduced by a factor of 18 compared to the free atom. The three TiO 2 modifications were optimized in periodic plane-wave calculations with dispersion-corrected GGA (PBE, revPBE) and hybrid density functionals (PBE0, revPBE0). The calculated lattice parameters are in good agreement with experimental data, in particular the dispersion-corrected PBE0 and revPBE0 hybrid functionals. Although the observed relative stabilities could not be reproduced in all cases, dispersion corrections improve the results. For an accurate description of bulk metal oxides, London dispersion is a prominent force that should not be neglected when energies and structures are computed with DFT. Additionally, the influence of dispersion interactions on the relaxation of the TiO 2 (110) surface is investigated.

  11. Molecular dynamics simulation for the influence of incident angles of energetic carbon atoms on the structure and properties of diamond-like carbon films

    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

  12. The influence of the surface atomic structure on surface diffusion

    Ghaleb, Dominique

    1984-03-01

    This work represents the first quantitative study of the influence of the surface atomic structure on surface diffusion (in the range: 0.2 Tf up 0.5 Tf; Tf: melting temperature of the substrate). The analysis of our results on a microscopic scale shows low formation and migration energies for adatoms; we can describe the diffusion on surfaces with a very simple model. On (110) surfaces at low temperature the diffusion is controlled by the exchange mechanism; at higher temperature direct jumps of adatoms along the channels contribute also to the diffusion process. (author) [fr

  13. Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation.

    Nomura, Ken-Ichi; Kalia, Rajiv K; Nakano, Aiichiro; Vashishta, Priya; van Duin, Adri C T; Goddard, William A

    2007-10-05

    Mechanical stimuli in energetic materials initiate chemical reactions at shock fronts prior to detonation. Shock sensitivity measurements provide widely varying results, and quantum-mechanical calculations are unable to handle systems large enough to describe shock structure. Recent developments in reactive force-field molecular dynamics (ReaxFF-MD) combined with advances in parallel computing have paved the way to accurately simulate reaction pathways along with the structure of shock fronts. Our multimillion-atom ReaxFF-MD simulations of l,3,5-trinitro-l,3,5-triazine (RDX) reveal that detonation is preceded by a transition from a diffuse shock front with well-ordered molecular dipoles behind it to a disordered dipole distribution behind a sharp front.

  14. Balancing the Hydrogen Evolution Reaction, Surface Energetics, and Stability of Metallic MoS2 Nanosheets via Covalent Functionalization.

    Benson, Eric E; Zhang, Hanyu; Schuman, Samuel A; Nanayakkara, Sanjini U; Bronstein, Noah D; Ferrere, Suzanne; Blackburn, Jeffrey L; Miller, Elisa M

    2018-01-10

    We modify the fundamental electronic properties of metallic (1T phase) nanosheets of molybdenum disulfide (MoS 2 ) through covalent chemical functionalization, and thereby directly influence the kinetics of the hydrogen evolution reaction (HER), surface energetics, and stability. Chemically exfoliated, metallic MoS 2 nanosheets are functionalized with organic phenyl rings containing electron donating or withdrawing groups. We find that MoS 2 functionalized with the most electron donating functional group (p-(CH 3 CH 2 ) 2 NPh-MoS 2 ) is the most efficient catalyst for HER in this series, with initial activity that is slightly worse compared to the pristine metallic phase of MoS 2 . The p-(CH 3 CH 2 ) 2 NPh-MoS 2 is more stable than unfunctionalized metallic MoS 2 and outperforms unfunctionalized metallic MoS 2 for continuous H 2 evolution within 10 min under the same conditions. With regards to the entire studied series, the overpotential and Tafel slope for catalytic HER are both directly correlated with the electron donating strength of the functional group. The results are consistent with a mechanism involving ground-state electron donation or withdrawal to/from the MoS 2 nanosheets, which modifies the electron transfer kinetics and catalytic activity of the MoS 2 nanosheet. The functional groups preserve the metallic nature of the MoS 2 nanosheets, inhibiting conversion to the thermodynamically stable semiconducting state (2H) when mildly annealed in a nitrogen atmosphere. We propose that the electron density and, therefore, reactivity of the MoS 2 nanosheets are controlled by the attached functional groups. Functionalizing nanosheets of MoS 2 and other transition metal dichalcogenides provides a synthetic chemical route for controlling the electronic properties and stability within the traditionally thermally unstable metallic state.

  15. Diamond surface: atomic and electronic structure

    Pate, B.B.

    1984-01-01

    Experimental studies of the diamond surface (with primary emphasis on the (111) surface) are presented. Aspects of the diamond surface which are addressed include (1) the electronic structure, (2) the atomic structure, and (3) the effect of termination of the lattice by foreign atoms. Limited studies of graphite are discussed for comparison with the diamond results. Experimental results from valence band and core level photoemission spectroscopy (PES), Auger electron spectroscopy (AES), low energy electron diffraction (LEED), and carbon 1s near edge x-ray absorption fine structure (NEXAFS) spectroscopy (both the total electron yield (TEY) and Auger electron yield (AEY) techniques) are used to study and characterize both the clean and hydrogenated surface. In addition, the interaction of hydrogen with the diamond surface is examined using results from vibrational high resolution low energy electron loss spectroscopy (in collaboration with Waclawski, Pierce, Swanson, and Celotta at the National Bureau of Standards) and photon stimulated ion desorption (PSID) yield at photon energies near the carbon k-edge (hv greater than or equal to 280 eV). Both EELS and PSID verify that the mechanically polished 1 x 1 surface is hydrogen terminated and also that the reconstructed surface is hydrogen free. The (111) 2 x 2/2 x 1 reconstructed surface is obtained from the hydrogenated (111) 1 x 1:H surface by annealing to approx. = 1000 0 C. We observe occupied intrinsic surface states and a surface chemical shift (0.95 +- 0.1 eV) to lower binding energy of the carbon 1s level on the hydrogen-free reconstructed surface. Atomic hydrogen is found to be reactive with the reconstructed surface, while molecular hydrogen is relatively inert. Exposure of the reconstructed surface to atomic hydrogen results in chemisorption of hydrogen and removal of the intrinsic surface state emission in and near the band gap region

  16. The structure and dynamics of energetic displacement cascades in Cu and Ni. A molecular dynamics computer simulation study

    Diaz de la Rubia, T.

    1989-01-01

    The primary state of damage present in a solid as a result of particle irradiation has been a topic of interest to the physics and materials research community over the last forty years. Energetic displacement cascades resulting from the heavy ion irradiation of a solid play a prominent role in radiation damage and non-equilibrium processing of materials; however, their study has been hampered by the small size (∼10 -20 cm 3 ) and short lifetime (∼10 -11 s) as well as by their highly non-homogeneous nature. In this work, the molecular dynamics computer simulation technique is employed to study the structure and dynamics of energetic displacement cascades in Cu and Ni. The atomic interactions in Cu were described with the use of the Gibson II form of the Born-Mayer pair potential while for Ni the Johnson-Erginsoy pair potential was employed. Calculations were also carried out with the use of the embedded atom method many-body potentials. The results provide the first detailed microscopic description of the evolution of the cascade. The author shows for the first time, that a process akin to melting takes place in the core of the cascade. Atomic mixing, point defect production and point defect agglomeration, all processes directly related to the evolution of the cascade, are then explained in terms of a simple model in which the liquid-like nature of the cascade plays a dominant role in determining the primary state of damage

  17. Unoccupied surface electronic structure of Gd(0001)

    Li, D.; Dowben, P.A.; Ortega, J.E.; Himpsel, F.J.

    1994-01-01

    The unoccupied surface electronic structure of Gd(0001) was investigated with high-resolution inverse-photoemission spectroscopy. An empty surface state near E F is observed at bar Γ. Two other surface-sensitive features are also revealed at 1.2 and 3.1 eV above the Fermi level. Hydrogen adsorption on Gd surfaces was used to distinguish the surface-sensitive features from the bulk features. The unoccupied bulk-band critical points are determined to be Γ 3 + at 1.9 eV and A 1 at 0.8 eV

  18. Incidence Angle Effect of Energetic Carbon Ions on Deposition Rate, Topography, and Structure of Ultrathin Amorphous Carbon Films Deposited by Filtered Cathodic Vacuum Arc

    Wang, N.

    2012-07-01

    The effect of the incidence angle of energetic carbon ions on the thickness, topography, and structure of ultrathin amorphous carbon (a-C) films synthesized by filtered cathodic vacuum arc (FCVA) was examined in the context of numerical and experimental results. The thickness of a-C films deposited at different incidence angles was investigated in the light of Monte Carlo simulations, and the calculated depth profiles were compared with those obtained from high-resolution transmission electron microscopy (TEM). The topography and structure of the a-C films were studied by atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS), respectively. The film thickness decreased with the increase of the incidence angle, while the surface roughness increased and the content of tetrahedral carbon hybridization (sp 3) decreased significantly with the increase of the incidence angle above 45° , measured from the surface normal. TEM, AFM, and XPS results indicate that the smoothest and thinnest a-C films with the highest content of sp 3 carbon bonding were produced for an incidence angle of 45°. The findings of this study have direct implications in ultrahigh-density magnetic recording, where ultrathin and smooth a-C films with high sp 3 contents are of critical importance. © 2012 IEEE.

  19. Surface Chloride Levels in Colorado Structural Concrete

    2018-01-01

    This project focused on the chloride-induced corrosion of reinforcing steel in structural concrete. The primary goal of this project is to analyze the surface chloride concentration level of the concrete bridge decks throughout Colorado. The study in...

  20. Architectural Surfaces and Structures from Circular Arcs

    Shi, Ling

    2013-01-01

    the most attention from geometry researchers. In this thesis, we aim to realize this process with simple geometric primitives, circular arcs. We investigate architectural surfaces and structures consisting of circular arcs. Our focus is lying on how

  1. Designing visual appearance using a structured surface

    Johansen, Villads Egede; Thamdrup, Lasse Højlund; Smitrup, Christian

    2015-01-01

    followed by numerical and experimental verification. The approach comprises verifying all design and fabrication steps required to produce a desired appearance. We expect that the procedure in the future will yield structurally colored surfaces with appealing prescribed visual appearances.......We present an approach for designing nanostructured surfaces with prescribed visual appearances, starting at design analysis and ending with a fabricated sample. The method is applied to a silicon wafer structured using deep ultraviolet lithography and dry etching and includes preliminary design...

  2. UNRAVELLING THE COMPLEX STRUCTURE OF AGN-DRIVEN OUTFLOWS. II. PHOTOIONIZATION AND ENERGETICS

    Karouzos, Marios; Woo, Jong-Hak [Astronomy Program, Department of Physics and Astronomy, Seoul National University, Seoul 151-742 (Korea, Republic of); Bae, Hyun-Jin, E-mail: woo@astro.snu.ac.kr [Department of Astronomy and Center for Galaxy EVolution Research, Yonsei University, Seoul 120-749 (Korea, Republic of)

    2016-12-20

    Outflows have been shown to be prevalent in galaxies hosting luminous active galactic nuclei (AGNs); they present a physically plausible way to couple the AGN energy output with the interstellar medium of their hosts. Despite their prevalence, accurate characterization of these outflows has been challenging. In the second of a series of papers, we use Gemini Multi-Object Spectrograph integral field unit (IFU) data of six local ( z  < 0.1) and moderate-luminosity Type 2 AGNs to study the ionization properties and energetics of AGN-driven outflows. We find strong evidence connecting the extreme kinematics of the ionized gas to the AGN photoionization. The kinematic component related to the AGN-driven outflow is clearly separated from other kinematic components, such as virial motions or rotation, on the velocity and velocity dispersion diagram. Our spatially resolved kinematic analysis reveals that 30 to 90% of the total mass and kinetic energy of the outflow is contained within the central kpc of the galaxy. The spatially integrated mass and kinetic energy of the gas entrained in the outflow correlate well with the AGN bolometric luminosity and results in energy conversion efficiencies between 0.01% and 1%. Intriguingly, we detect ubiquitous signs of ongoing circumnuclear star formation. Their small size, the centrally contained mass and energy, and the universally detected circumnuclear star formation cast doubts on the potency of these AGN-driven outflows as agents of galaxy-scale negative feedback.

  3. The structure of reconstructed chalcopyrite surfaces

    Thinius, Sascha; Islam, Mazharul M.; Bredow, Thomas

    2018-03-01

    Chalcopyrite (CuFeS2) surfaces are of major interest for copper exploitation in aqueous solution, called leaching. Since leaching is a surface process knowledge of the surface structure, bonding pattern and oxidation states is important for improving the efficiency. At present such information is not available from experimental studies. Therefore a detailed computational study of chalcopyrite surfaces is performed. The structures of low-index stoichiometric chalcopyrite surfaces {hkl} h, k, l ∈ {0, 1, 2} have been studied with density functional theory (DFT) and global optimization strategies. We have applied ab initio molecular dynamics (MD) in combination with simulated annealing (SA) in order to explore possible reconstructions via a minima hopping (MH) algorithm. In almost all cases reconstruction involving substantial rearrangement has occurred accompanied by reduction of the surface energy. The analysis of the change in the coordination sphere and migration during reconstruction reveals that S-S dimers are formed on the surface. Further it was observed that metal atoms near the surface move toward the bulk forming metal alloys passivated by sulfur. The obtained surface energies of reconstructed surfaces are in the range of 0.53-0.95 J/m2.

  4. 30 CFR 75.1708-1 - Surface structures; fireproof construction.

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Surface structures; fireproof construction. 75... Surface structures; fireproof construction. Structures of fireproof construction is interpreted to mean structures with fireproof exterior surfaces. ...

  5. Adsorption of F2C=CFCl on TiO2 nano-powder: Structures, energetics and vibrational properties from DRIFT spectroscopy and periodic quantum chemical calculations

    Tasinato, Nicola; Moro, Daniele; Stoppa, Paolo; Pietropolli Charmet, Andrea; Toninello, Piero; Giorgianni, Santi

    2015-01-01

    Graphical abstract: - Highlights: • Adsorption of F 2 C=CFCl on TiO 2 unveiled by DRIFTS and periodic DFT. • Structural, energetic and vibrational properties of F 2 C=CFCl @ anatase (1 0 1). • Binding energies (B3LYP-D2) between −17 and −46 kJ mol −1 depending on the anchor point. • Theory and experiment converge on the CF 2 moiety as the main anchor point. - Abstract: Photodegradation over titanium dioxide (TiO 2 ) is a very appealing technology for removing environmental pollutants from the air, the adsorption interaction being the first step of the whole reaction pathway. In the present work the adsorption of F 2 C=CFCl (chlorotrifluoroethene, halon 1113), a compound used by industry and detected in the atmosphere, on a commercial TiO 2 nano-powder is investigated experimentally by in situ DRIFT spectroscopy and theoretically through periodic ab initio calculations rooted in DFT. The spectra of the adsorbed molecule suggest that the anchoring to the surface mainly takes place through F atoms. Theoretically, five adsorption configurations for the molecule interacting with the anatase (1 0 1) surface are simulated at B3LYP level and for each of them, structures, binding energies and vibrational frequencies are derived. The interplay between theory and experiments shows the coexistence of different adsorption configurations, the foremost ones featuring the interaction of one F atom with a fivefold coordinated Ti 4+ of the surface. These two adsorption models, which mostly differ for the orientation of the adsorbate with respect to the surface, feature a binding energy of −45.6 and −41.0 kJ mol −1 according to dispersion corrected DFT calculations. The favorable adsorption interaction appears as an important requirement toward the application of titanium dioxide technologies for the photocatalytic degradation of halon 1113.

  6. Sub-µm structured lotus surfaces manufacturing

    Worgull, Matthias; Heckele, Mathias; Mappes, Timo

    2009-01-01

    . Unlike to stochastic methods, patterning with a LIGA-mold insert it is possible to structure surfaces very uniformly or even with controlled variations (e.g., with gradients). In this paper we present the process chain to realize polymer sub-lm structures with minimum lateral feature size of 400 nm...

  7. Sub-µ structured Lotus Surfaces Manufacturing

    Worgull, Matthias; Heckele, Mathias; Mappes, Timo

    2008-01-01

    . Unlike to stochastic methods, patternin¬g with a LIGA-mold insert it is possible to structure surfaces very uniformly or even with controlled variations (e.g. with gradients). In this paper we present the process chain to realize polymer sub-micro structures with minimum lateral feature size of 400 nm...

  8. MR imaging of brain surface structures

    Katada, Kazuhiro; Anno, Hirofumi; Takesita, Gen; Koga, Sukehiko; Kanno, Tetuo; Sakakibara, Tatuo; Yamada, Kazuhiro; Suzuki, Hirokazu; Saito, Sigeki.

    1989-01-01

    An imaging technique that permits direct and non-invasive visualization of brain surface structures was proposed. This technique (Surface anatomy scanning, SAS) consists of long TE-long TR spin echo sequence, thick slice and surface coil. Initial clinical trials in 31 patients with various cerebral pathology showed excellent visualization of sulci, gyri and major cortical veins on the lateral surface of the brain together with cortical and subcortical lesions. Our preliminary results indicate that the SAS is an effective method for the diagnosis and localization of cortical and subcortical pathology, and the possible application of SAS to the surgical and the radiation therapy planning is sugessted. (author)

  9. Gas morphology and energetics at the surface of PDRs : New insights with Herschel observations of NGC 7023

    Joblin, C.; Pilleri, P.; Montillaud, J.; Fuente, A.; Gerin, M.; Berne, O.; Ossenkopf, V.; Le Bourlot, J.; Teyssier, D.; Goicoechea, J. R.; Le Petit, F.; Roellig, M.; Akyilmaz, M.; Benz, A. O.; Boulanger, F.; Bruderer, S.; Dedes, C.; France, K.; Guesten, R.; Harris, A.; Klein, T.; Kramer, C.; Lord, S. D.; Martin, P. G.; Martin-Pintado, J.; Mookerjea, B.; Okada, Y.; Phillips, T. G.; Rizzo, J. R.; Simon, R.; Stutzki, J.; van der Tak, F.; Yorke, H. W.; Steinmetz, E.; Jarchow, C.; Hartogh, P.; Honingh, C. E.; Siebertz, O.; Caux, E.; Colin, B.

    2010-01-01

    Context. We investigate the physics and chemistry of the gas and dust in dense photon-dominated regions (PDRs), along with their dependence on the illuminating UV field. Aims: Using Herschel/HIFI observations, we study the gas energetics in NGC 7023 in relation to the morphology of this nebula. NGC

  10. Structural and energetic characterization of anhydrous and hemihydrated 2-mercaptoimidazole: Calorimetric, X-ray diffraction, and computational studies

    Silva, Ana L.R.; Morais, Victor M.F.; Ribeiro da Silva, Maria D.M.C.; Simões, Ricardo G.; Bernardes, Carlos E.S.

    2016-01-01

    Highlights: • Rotating-bomb combustion calorimetry was used to obtain the enthalpy of formation of crystalline 2-mercaptoimidazole. • Enthalpy of sublimation of 2-mercaptoimidazole was measured by Calvet microcalorimetry. • Enthalpy of interaction between substituents is calculated using isodesmic reactions. • Crystal X-ray diffraction determinations for anhydrous and hemihydrate 2-mercaptoimidazole forms were carried. • Gas-phase enthalpies of formation of 2-mercaptoimidazole and 1,3-dihydro-2H-imidazole-2-thione estimated by the G3 method. - Abstract: This paper reports an experimental and theoretical study on the structural and energetic characterization of the 2-mercaptoimidazole (2-MI) in the solid and in the gaseous phases. The single crystal X-ray diffraction determinations on the anhydrous and hemihydrate 2-MI forms were carried out at T = (296 ± 2) K and T = (150 ± 2) K, respectively, and suggest that in both forms the 2-MI molecule is closer to the thione conformation, albeit some single bond character is possible. The energy of combustion of the title compound was measured by rotating-bomb combustion calorimetry, being used to derive the corresponding enthalpy of formation in the crystalline-phase. The enthalpy of sublimation of 2-MI, at T = 298.15 K, was obtained from high temperature Calvet microcalorimetry measurements. These two parameters yielded the gas-phase enthalpy of formation, allowing the inherent energetic analysis of the molecule. This result was discussed together with the corresponding predictions for 2-MI and its tautomer, 1,3-dihydro-2H-imidazole-2-thione, by the G3 method. The dehydration reaction of 2-MI · 0.5H_2O(cr) was also investigated and the corresponding enthalpy of dehydration was determined by Calvet microcalorimetry.

  11. Projective and superconformal structures on surfaces

    Harvey, W.J.

    1990-01-01

    Much attention has recently been given to the study of super Riemann surfaces. Detailed accounts of these objects and their infinitesimal deformation theory are referenced where they are fitted into the framework of complex supermanifolds, superconformal structures and graded sheaves. One difficulty, which seems even more of a barrier than in the case of classical deformations of Riemann surface structure, is the lack of a good global description of super-moduli spaces. In this note, we outline an approach which places the theory in the classical setting of projective structures on variable Riemann surfaces. We explain how to construct a distribution (family of vector subspaces) inside the holomorphic cotangent space to the moduli space M g of Riemann surfaces with genus g and furnished with a level-4 homology structure, such that the corresponding rank-(2g-2) complex vector bundle models the soul deformations of a family of super-Riemann surfaces. The keystone in this construction is the existence of holomorphic sections for the space of non-singular odd theta characteristics on C g the universal curve over M g . (author)

  12. Surface band structures on Nb(001)

    Fang, B.; Lo, W.; Chien, T.; Leung, T.C.; Lue, C.Y.; Chan, C.T.; Ho, K.M.

    1994-01-01

    We report the joint studies of experimental and theoretical surface band structures of Nb(001). Angle-resolved photoelectron spectroscopy was used to determine surface-state dispersions along three high-symmetry axes bar Γ bar M, bar Γ bar X, and bar M bar X in the surface Brillouin zone. Ten surface bands have been identified. The experimental data are compared to self-consistent pseudopotential calculations for the 11-layer Nb(001) slabs that are either bulk terminated or fully relaxed (with a 12% contraction for the first interlayer spacing). The band calculations for a 12% surface-contracted slab are in better agreement with the experimental results than those for a bulk-terminated slab, except for a surface resonance near the Fermi level, which is related to the spin-orbit interaction. The charge profiles for all surface states or resonances have been calculated. Surface contraction effects on the charge-density distribution and the energy position of surface states and resonances will also be discussed

  13. Structures, energetics and magnetic properties of (NiSn)n clusters ...

    plications in the automobile industry and hydrocarbon reactions as catalysts [1,2]. ... The formation of surface alloys seem to be very important in the chemical ... The lowest-energy configuration of (NiSn)2 is a three-dimensional (3D) distorted.

  14. Energetic map

    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

  15. Energetics and crystal chemistry of Ruddlesden-Popper type structures in high T(sub c) ceramic superconductors

    Dwivedi, Anurag; Cormack, A. N.

    1990-01-01

    The formation of Ruddlesden-Popper type layers (alternating slabs of rocksalt and perovskite structures) is seen in these oxides which is similar in many respects to what is seen in the system Sr-Ti-O. However, it was observed that there are some significant differences, for example the rocksalt and perovskite blocks in new superconducting compounds are not necessarily electrically, unlike in Sr-Ti-O systems. This will certainly render an additional coulombic bonding energy between two different types of blocks and may well lead to significant differences in their structural chemistry. In the higher order members of the various homologous series, additional Cu-O planes are inserted in the perovskite blocks. In order for the unit cell to electrically neutral the net positive charge on rocksalt block (which remains constant throughout the homologous series) should be balanced by an equal negative charge on perovskite block. It, thus becomes necessary to create oxygen vacancies in the basic perovskite structure, when width of the perovskite slab changes on addition of extra Cu-O planes. Results of atomistic simulations suggest that these missing oxygen ions allow the Cu-O planes to buckle in these compounds. This is also supported by the absence of buckling in the first member of Bi-containing compounds in which there are no missing oxygen ions and the Sr-Ti-O series of compounds. Additional results are presented on the phase stability of polytypoid structures in these crystal chemically complex systems. The studies will focus on the determination of the location of Cu(3+) in the structures of higher order members of the La-Cu-O system and whether Cu(3+) ions or oxygen vacancies are energetically more favorable charge compensating mechanism.

  16. Density functional calculation of electronic surface structure and Fe adsorption on ZnO (0001) and (000 anti 1)

    Pal, Sougata; Jasper-Toennies, Torben; Hack, Michael; Pehlke, Eckhard [Institut fuer Theoretische Physik und Astrophysik, Universitaet Kiel (Germany)

    2011-07-01

    The structure and electronic properties of the ZnO(0001) and ZnO(000 anti 1) surfaces as studied by density functional calculations are presented. The stability of the surface has already been investigated by various groups. The electronic surface band structure, however, in particular the existence of surface states and the differences between experimental band dispersion for both terminations, still appears to pose open problems. To address these issues, we compare Kohn Sham band structures and electrostatic potentials close to the surface for the relaxed (1 x 1)-surface, (2 x 2) vacancy reconstructions, and surfaces with pits. In particular the effect of the bending of the electrostatic potential at the surface on the eigenstates is quantified. Comparing the adsorption energies of Fe atoms for various adsorption sites on ZnO(000 anti 1), the fcc hollow position turned out to be energetically favorable. The oxidation state of the Fe atom is derived from the projected density of states.

  17. Structural, Dynamical, and Energetical Consequences of Rett Syndrome Mutation R133C in MeCP2

    Tugba G. Kucukkal

    2015-01-01

    Full Text Available Rett Syndrome (RTT is a progressive neurodevelopmental disease affecting females. RTT is caused by mutations in the MECP2 gene and various amino acid substitutions have been identified clinically in different domains of the multifunctional MeCP2 protein encoded by this gene. The R133C variant in the methylated-CpG-binding domain (MBD of MeCP2 is the second most common disease-causing mutation in the MBD. Comparative molecular dynamics simulations of R133C mutant and wild-type MBD have been performed to understand the impact of the mutation on structure, dynamics, and interactions of the protein and subsequently understand the disease mechanism. Two salt bridges within the protein and two critical hydrogen bonds between the protein and DNA are lost upon the R133C mutation. The mutation was found to weaken the interaction with DNA and also cause loss of helicity within the 141-144 region. The structural, dynamical, and energetical consequences of R133C mutation were investigated in detail at the atomic resolution. Several important implications of this have been shown regarding protein stability and hydration dynamics as well as its interaction with DNA. The results are in agreement with previous experimental studies and further provide atomic level understanding of the molecular origin of RTT associated with R133C variant.

  18. ‘Action’ on structured freeform surfaces

    Whitehouse, David J.

    2018-06-01

    Surfaces are becoming more complex partly due to the more complicated function required of them and partly due to the introduction of different manufacturing processes. These have thrown into relief the need to consider new ways of measuring and characterizing such surfaces and more importantly to make such characterization more relevant by tying together the geometry and the function more closely. The surfaces which have freeform and structure have been chosen to be a carrier for this investigation because so far there has been little work carried out in this neglected but potentially important area. This necessitates the development of a strategy for their characterization. In this article, some ways have been found of identifying possible strategies for tackling this characterization problem but also linking this characterization to performance and manufacture, based in part on the principles of least action and on the way that nature has evolved to solve the marriage of flexible freeform geometry, structure and function. Recommendations are made for the most suitable surface parameter to use which satisfies the requirement for characterizing structured freeform surfaces as well as utilizing ‘Action’ to predict functionality.

  19. Surface and mineral structure of ferrihydrite

    Hiemstra, T.

    2013-01-01

    Ferrihydrite (Fh) is an yet enigmatic nano Fe(III)-oxide material, omnipresent in nature that can bind ions in large quantities, regulating bioavailability and ion mobility. Although extensively studied, to date no proper view exists on the surface structure and composition, while it is of vital

  20. Structures, energetics and magnetic properties of Au n SFe m and ...

    Momona Ethiopian Journal of Science ... important from the understanding point of view of the physics and chemistry involved in describing observed phenomenon. This paper presents the results of systematic theoretical investigation of the structural ... This value is higher than the magnetic moment of Fe atom in bulk gold.

  1. Multiresolution Computation of Conformal Structures of Surfaces

    Xianfeng Gu

    2003-10-01

    Full Text Available An efficient multiresolution method to compute global conformal structures of nonzero genus triangle meshes is introduced. The homology, cohomology groups of meshes are computed explicitly, then a basis of harmonic one forms and a basis of holomorphic one forms are constructed. A progressive mesh is generated to represent the original surface at different resolutions. The conformal structure is computed for the coarse level first, then used as the estimation for that of the finer level, by using conjugate gradient method it can be refined to the conformal structure of the finer level.

  2. Craterlike structures on the laser cut surface

    Shulyatyev, V. B.; Orishich, A. M.

    2017-10-01

    Analysis of the laser cut surface morphology remain topical. It is related with the fact that the surface roughness is the main index of the cut quality. The present paper deals with the experimental study of the relatively unstudied type of defects on the laser cut surface, dimples, or craters. According to the measurement results, amount of craters per unit of the laser cut surface area rises as the sheet thickness rises. The crater diameter rises together with the sheet thickness and distance from the upper sheet edge. The obtained data permit concluding that the defects like craters are observed predominantly in the case of thick sheets. The results agree with the hypothesis of crater formation as impact structures resulting from the melt drops getting on the cut channel walls upon separation from the cut front by the gas flow.

  3. Research Update: The electronic structure of hybrid perovskite layers and their energetic alignment in devices

    Selina Olthof

    2016-09-01

    Full Text Available In recent years, the interest in hybrid organic–inorganic perovskites has increased at a rapid pace due to their tremendous success in the field of thin film solar cells. This area closely ties together fundamental solid state research and device application, as it is necessary to understand the basic material properties to optimize the performances and open up new areas of application. In this regard, the energy levels and their respective alignment with adjacent charge transport layers play a crucial role. Currently, we are lacking a detailed understanding about the electronic structure and are struggling to understand what influences the alignment, how it varies, or how it can be intentionally modified. This research update aims at giving an overview over recent results regarding measurements of the electronic structure of hybrid perovskites using photoelectron spectroscopy to summarize the present status.

  4. Effects of substrate temperature, substrate orientation, and energetic atomic collisions on the structure of GaN films grown by reactive sputtering

    Schiaber, Ziani S.; Lisboa-Filho, Paulo N.; Silva, José H. D. da [Universidade Estadual Paulista, UNESP, Bauru, São Paulo 17033-360 (Brazil); Leite, Douglas M. G. [Universidade Federal de Itajubá, UNIFEI, Itajubá, Minas Gerais 37500-903 (Brazil); Bortoleto, José R. R. [Universidade Estadual Paulista, UNESP, Sorocaba, São Paulo 18087-180 (Brazil)

    2013-11-14

    The combined effects of substrate temperature, substrate orientation, and energetic particle impingement on the structure of GaN films grown by reactive radio-frequency magnetron sputtering are investigated. Monte-Carlo based simulations are employed to analyze the energies of the species generated in the plasma and colliding with the growing surface. Polycrystalline films grown at temperatures ranging from 500 to 1000 °C clearly showed a dependence of orientation texture and surface morphology on substrate orientation (c- and a-plane sapphire) in which the (0001) GaN planes were parallel to the substrate surface. A large increase in interplanar spacing associated with the increase in both a- and c-parameters of the hexagonal lattice and a redshift of the optical bandgap were observed at substrate temperatures higher than 600 °C. The results showed that the tensile stresses produced during the film's growth in high-temperature deposition ranges were much larger than the expected compressive stresses caused by the difference in the thermal expansion coefficients of the film and substrate in the cool-down process after the film growth. The best films were deposited at 500 °C, 30 W and 600 °C, 45 W, which corresponds to conditions where the out diffusion from the film is low. Under these conditions the benefits of the temperature increase because of the decrease in defect density are greater than the problems caused by the strongly strained lattice that occurr at higher temperatures. The results are useful to the analysis of the growth conditions of GaN films by reactive sputtering.

  5. The influence of energetic bombardment on the structure formation of sputtered zinc oxide films. Development of an atomistic growth model and its application to tailor thin film properties

    Koehl, Dominik

    2011-02-17

    The focus of this work is the investigation of the growth of zinc oxide (ZnO) thin films. It is demonstrated that with a modified, ion beam assisted sputtering (IBAS) process, zinc oxide films can be deposited which exhibit a markedly improved crystalline order. Furthermore, it is demonstrated that intense energetic oxygen ion bombardment can be utilized to change film texture from the typical (002)-self-texture to an a-axis texture where the (002)-planes are perpendicular to the substrate surface. An understanding of the underlying mechanisms is developed which also facilitates a more detailed understanding of the action of ion bombardment during zinc oxide film growth. It is shown that zinc oxide films are susceptible to the influence of ion bombardment particularly in the nucleation regime of growth and that this finding is generally true for all observed structural changes induced by ion bombardment with various species, energies and flux densities. It is demonstrated not only that the initial growth stage plays an important role in the formation of a preferred growth orientation but also that the action of texture forming mechanisms in subsequent growth stages is comparatively weak. (orig.)

  6. The influence of energetic bombardment on the structure formation of sputtered zinc oxide films. Development of an atomistic growth model and its application to tailor thin film properties

    Koehl, Dominik

    2011-01-01

    The focus of this work is the investigation of the growth of zinc oxide (ZnO) thin films. It is demonstrated that with a modified, ion beam assisted sputtering (IBAS) process, zinc oxide films can be deposited which exhibit a markedly improved crystalline order. Furthermore, it is demonstrated that intense energetic oxygen ion bombardment can be utilized to change film texture from the typical (002)-self-texture to an a-axis texture where the (002)-planes are perpendicular to the substrate surface. An understanding of the underlying mechanisms is developed which also facilitates a more detailed understanding of the action of ion bombardment during zinc oxide film growth. It is shown that zinc oxide films are susceptible to the influence of ion bombardment particularly in the nucleation regime of growth and that this finding is generally true for all observed structural changes induced by ion bombardment with various species, energies and flux densities. It is demonstrated not only that the initial growth stage plays an important role in the formation of a preferred growth orientation but also that the action of texture forming mechanisms in subsequent growth stages is comparatively weak. (orig.)

  7. Analysis of the structural changes in domestic consumption of FUEL and energetic resources of Moscow

    L. G. Moiseykina

    2017-01-01

    Full Text Available Purpose of the study. The fuel and energy complex is one of the important components of the mechanism of functioning of the national economy in general and municipal economy in particular, since the main tasks of the complex include: provision of hot water supply all year round and heat during the winter period, meeting the needs of the population and municipal economy in gas, supply of gasoline and diesel fuel to satisfy consumers, as well as the supply of coal, peat, fuel oil and other fuels for the urban economy. An important role is played by enterprises of the fuel and energy complex in terms of providing jobs to the population. The fuel and energy complex of Moscow is one of the largest in Russia. A feature of its functioning is the concentrated consumption of gas, fuel, electricity, heat energy and other energy resources. The formation and development of the fuel and energy complex in Moscow is largely due to the rapidly developing economy of the megapolis – large-scale construction of housing and infrastructure, sustainable population growth entails a constant increase in consumption of fuel and energy resources. Monitoring the efficiency of the use of fuel and energy resources makes it possible to identify ways to reduce the volume of consumption to a level that allows, within the approved limit, to implement the planned rate of social and economic development of the city. Materials and methods. Information base of the research was made by statistical data characterizing the volume of consumption of certain types of fuel and energy resources in the market of the Moscow region. The methodological basis of the study is made up of statistical methods of analysis of structure and structural shifts, dynamics. Their use made it possible to conduct a thorough analysis of the differentiation of consumption of various types of fuel and energy resources, as well as structural changes in the differentiations in question. It made it possible to

  8. Radial dose distribution around an energetic heavy ion and an ion track structure model

    Furukawa, Katsutoshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Ohno, Shin-ichi; Namba, Hideki; Taguchi, Mitsumasa; Watanabe, Ritsuko

    1997-03-01

    Ionization currents produced in a small wall-less ionization chamber located at varying distance from the 200 MeV Ni{sup 12+} ion`path traversing Ar gas were measured and utilized to construct a track structure model. Using the LET value of 200 MeV Ni{sup 12+} and G(Fe{sup 3+}) in Fricke solutions (= 15.4) for fast electrons, we estimate G(Fe{sup 3+}) for this ion to be 5.0. (author)

  9. Energetics and structure of the lower E region associated with sporadic E layer

    K.-I. Oyama

    2008-09-01

    Full Text Available The electron temperature (Te, electron density (Ne, and two components of the electric field were measured from the height of 90 km to 150 km by one of the sounding rockets launched during the SEEK-2 campaign. The rocket went through sporadic E layer (Es at the height of 102 km–109 km during ascent and 99 km–108 km during decent, respectively. The energy density of thermal electrons calculated from Ne and Te shows the broad maximum in the height range of 100–110 km, and it decreases towards the lower and higher altitudes, which implies that a heat source exists in the height region of 100 km–110 km. A 3-D picture of Es, that was drawn by using Te, Ne, and the electric field data, corresponded to the computer simulation; the main structure of Es is projected to a higher altitude along the magnetic line of force, thus producing irregular structures of Te, Ne and electric field in higher altitude.

  10. Energetics and structure of the lower E region associated with sporadic E layer

    K.-I. Oyama

    2008-09-01

    Full Text Available The electron temperature (Te, electron density (Ne, and two components of the electric field were measured from the height of 90 km to 150 km by one of the sounding rockets launched during the SEEK-2 campaign. The rocket went through sporadic E layer (Es at the height of 102 km–109 km during ascent and 99 km–108 km during decent, respectively. The energy density of thermal electrons calculated from Ne and Te shows the broad maximum in the height range of 100–110 km, and it decreases towards the lower and higher altitudes, which implies that a heat source exists in the height region of 100 km–110 km. A 3-D picture of Es, that was drawn by using Te, Ne, and the electric field data, corresponded to the computer simulation; the main structure of Es is projected to a higher altitude along the magnetic line of force, thus producing irregular structures of Te, Ne and electric field in higher altitude.

  11. Computer simulation of structural modifications induced by highly energetic ions in uranium dioxide

    Sasajima, Y., E-mail: sasajima@mx.ibaraki.ac.jp [Department of Materials Science and Engineering, Faculty of Engineering, Ibaraki University, 4-12-1 Nakanarusawa, Hitachi 316-8511 (Japan); Frontier Research Center for Applied Atomic Sciences, Ibaraki University, Shirakata 162-4, Tokai 319-1106 (Japan); Osada, T. [Graduate School of Science and Engineering, Ibaraki University, 4-12-1 Nakanarusawa, Hitachi 316-8511 (Japan); Ishikawa, N. [Japan Atomic Energy Agency (JAEA), Shirakata Shirane 2-4, Tokai 319-1195 (Japan); Iwase, A. [Department of Materials Science, Osaka Prefecture University, Gakuen-cho 1-1, Sakai 599-8531 (Japan)

    2013-11-01

    The structural modification caused by the high-energy-ion irradiation of single-crystalline uranium dioxide was simulated by the molecular dynamics method. As the initial condition, high kinetic energy was supplied to the individual atoms within a cylindrical region of nanometer-order radius located in the center of the specimen. The potential proposed by Basak et al. [C.B. Basak, A.K. Sengupta, H.S. Kamath, J. Alloys Compd. 360 (2003) 210–216] was utilized to calculate interaction between atoms. The supplied kinetic energy was first spent to change the crystal structure into an amorphous one within a short period of about 0.3 ps, then it dissipated in the specimen. The amorphous track radius R{sub a} was determined as a function of the effective stopping power gS{sub e}, i.e., the kinetic energy of atoms per unit length created by ion irradiation (S{sub e}: electronic stopping power, g: energy transfer ratio from stopping power to lattice vibration energy). It was found that the relationship between R{sub a} and gS{sub e} follows the relation R{sub a}{sup 2}=aln(gS{sub e})+b. Compared to the case of Si and β-cristobalite single crystals, it was harder to produce amorphous track because of the long range interaction between U atoms.

  12. Computer simulation of structural modifications induced by highly energetic ions in uranium dioxide

    Sasajima, Y.; Osada, T.; Ishikawa, N.; Iwase, A.

    2013-01-01

    The structural modification caused by the high-energy-ion irradiation of single-crystalline uranium dioxide was simulated by the molecular dynamics method. As the initial condition, high kinetic energy was supplied to the individual atoms within a cylindrical region of nanometer-order radius located in the center of the specimen. The potential proposed by Basak et al. [C.B. Basak, A.K. Sengupta, H.S. Kamath, J. Alloys Compd. 360 (2003) 210–216] was utilized to calculate interaction between atoms. The supplied kinetic energy was first spent to change the crystal structure into an amorphous one within a short period of about 0.3 ps, then it dissipated in the specimen. The amorphous track radius R a was determined as a function of the effective stopping power gS e , i.e., the kinetic energy of atoms per unit length created by ion irradiation (S e : electronic stopping power, g: energy transfer ratio from stopping power to lattice vibration energy). It was found that the relationship between R a and gS e follows the relation R a 2 =aln(gS e )+b. Compared to the case of Si and β-cristobalite single crystals, it was harder to produce amorphous track because of the long range interaction between U atoms

  13. Interfacial structures and energetics of the strengthening precipitate phase in creep-resistant Mg-Nd-based alloys.

    Choudhuri, D; Banerjee, R; Srinivasan, S G

    2017-01-17

    The extraordinary creep-resistance of Mg-Nd-based alloys can be correlated to the formation of nanoscale-platelets of β 1 -Mg 3 Nd precipitates, that grow along 〈110〉 Mg in bulk hcp-Mg and on dislocation lines. The growth kinetics of β 1 is sluggish even at high temperatures, and presumably occurs via vacancy migration. However, the rationale for the high-temperature stability of precipitate-matrix interfaces and observed growth direction is unknown, and may likely be related to the interfacial structure and excess energy. Therefore, we study two interfaces- {112} β1 /{100} Mg and {111} β1 /{110} Mg - that are commensurate with β 1 /hcp-Mg orientation relationship via first principles calculations. We find that β 1 acquires plate-like morphology to reduce small lattice strain via the formation of energetically favorable {112} β1 /{100} Mg interfaces, and predict that β 1 grows along 〈110〉 Mg on dislocation lines due to the migration of metastable {111} β1 /{110} Mg . Furthermore, electronic charge distribution of the two interfaces studied here indicated that interfacial-energy of coherent precipitates is sensitive to the population of distorted lattice sites, and their spatial extent in the vicinity of interfaces. Our results have implications for alloy design as they suggest that formation of β 1 -like precipitates in the hcp-Mg matrix will require well-bonded coherent interface along precipitate broad-faces, while simultaneously destabilizing other interfaces.

  14. Flare energetics

    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.

  15. Ab initio investigation of the N2 endash HF complex: Accurate structure and energetics

    Woon, D.E.; Dunning, T.H. Jr.; Peterson, K.A.

    1996-01-01

    Augmented correlation consistent basis sets of double (aug-cc-pVDZ), triple (aug-cc-pVTZ), and modified quadruple zeta (aug-cc-pVQZ') quality have been employed to describe the N 2 endash HF potential energy surface at the Hartree endash Fock level and with single reference correlated wave functions including Mo/ller endash Plesset perturbation theory (MP2, MP3, MP4) and coupled cluster methods [CCSD, CCSD(T)]. The most accurate computed equilibrium binding energies D e are (with counterpoise correction) 810 cm -1 (MP4/aug-cc-pVQZ') and 788 cm -1 [CCSD(T)/aug-cc-pVQZ']. Estimated complete basis set limits of 814 cm -1 (MP4) and 793 cm -1 [CCSD(T)] indicate that the large basis set results are essentially converged. Harmonic frequencies and zero-point energies were determined through the aug-cc-pVTZ level. Combining the zero point energies computed at the aug-cc-pVTZ level with the equilibrium binding energies computed at the aug-cc-pVQZ' level, we predict D 0 values of 322 and 296 cm -1 , respectively, at the MP4 and CCSD(T) levels of theory. Using experimental anharmonic frequencies, on the other hand, the CCSD(T) value of D 0 is increased to 415 cm -1 , in good agreement with the experimental value recently reported by Miller and co-workers, 398±2 cm -1 . copyright 1996 American Institute of Physics

  16. Energetics and Structural Characterization of the large-scale Functional Motion of Adenylate Kinase

    Formoso, Elena; Limongelli, Vittorio; Parrinello, Michele

    2015-02-01

    Adenylate Kinase (AK) is a signal transducing protein that regulates cellular energy homeostasis balancing between different conformations. An alteration of its activity can lead to severe pathologies such as heart failure, cancer and neurodegenerative diseases. A comprehensive elucidation of the large-scale conformational motions that rule the functional mechanism of this enzyme is of great value to guide rationally the development of new medications. Here using a metadynamics-based computational protocol we elucidate the thermodynamics and structural properties underlying the AK functional transitions. The free energy estimation of the conformational motions of the enzyme allows characterizing the sequence of events that regulate its action. We reveal the atomistic details of the most relevant enzyme states, identifying residues such as Arg119 and Lys13, which play a key role during the conformational transitions and represent druggable spots to design enzyme inhibitors. Our study offers tools that open new areas of investigation on large-scale motion in proteins.

  17. Structural and energetic properties of La3+ in water/DMSO mixtures

    Montagna, Maria; Spezia, Riccardo; Bodo, Enrico

    2017-11-01

    By using molecular dynamics based on a custom polarizable force field, we have studied the solvation of La3+ in an equimolar mixture of dimethylsulfoxide (DMSO) with water. An extended structural analysis has been performed to provide a complete picture of the physical properties at the basis of the interaction of La3+ with both solvents. Through our simulations we found that, very likely, the first solvation shell in the mixture is not unlike the one found in pure water or pure DMSO and contains 9 solvent molecules. We have also found that the solvation is preferentially due to DMSO molecules with the water initially present in first shell quickly leaving to the bulk. The dehydration process of the first shell has been analyzed by both plain MD simulations and a constrained dynamics approach; the free energy profiles for the extraction of water from first shell have also been computed.

  18. Thermochemical study of some chloro and bromo alkyl substituted phthalimides: Structural-energetic correlations

    Ribeiro da Silva, Manuel A.V.; Santos, Claudia P.F.; Monte, Manuel J.S.; Sousa, Carlos A.D.

    2007-01-01

    The standard (p 0 = 0.1 MPa) massic energies of combustion, Δ c u 0 , for crystalline N-chloromethylphthalimide, N-(2-chloroethyl)phthalimide, N-(2-bromoethyl)phthalimide, and N-(3-bromopropyl)phthalimide were determined, at the temperature 298.15 K, using a rotating-bomb combustion calorimeter. The standard molar enthalpies of sublimation, Δ cr g H m 0 , at T = 298.15 K were determined for all compounds by Calvet microcalorimetry and for N-chloromethylphthalimide also derived from the variation with the temperature of its vapour pressures measured by the Knudsen effusion technique. The results are presented in a table. These values were used to derive the standard molar enthalpies of formation of the compounds in their crystalline and gaseous phases, respectively. The derived standard molar enthalpies of formation, in the gaseous state, are analyzed in terms of enthalpic increments and interpreted in terms of molecular structure

  19. Structural, spectroscopic and energetic parameters of P-bearing species having astrophysical importance

    Kevin Gooniah

    2015-12-01

    Full Text Available Molecular parameters such as equilibrium structure, dipole moment, rotational constant, harmonic frequency, IR intensity, adiabatic electron affinity, atomisation energy and ionisation potential of some P-bearing molecules PS, PO and HC3P in their neutral, cationic and anionic forms were investigated using the popular B3LYP hybrid density functional with four basis sets 6-311++G(2df,2pd, 6-311++G(3df,3pd, cc-pVTZ and aug-cc-pVTZ. The computed data conform well to those existing in the literature. Therefore, the predicted data for those molecules or ions which are not available in the literature should be reliable.

  20. Photoelectrical Properties and Energetical Structure of Thin Films of Indandione Derivatives

    Maira INDRIKOVA

    2011-07-01

    Full Text Available A sandwich type structure of two dimetilaminobenziliden-1,3-indandione (DMABI derivatives placed between metal electrodes was made to investigate the photoelectrical properties of these derivatives. DMABI is an organic isolator with a wide energy gap and high quantum efficiency of the photogeneration, DMABI derivatives have received also considerable attention because of its large dipole moment and optical nonlinearities. Besides, since it is a photosensitive material, its use in solar systems is very promising. The energy gap of each material and combined system was observed from the spectral dependence of the quantum efficiency of the photoconductivity and results are compared with results of oxidation and reduction potential of the materials. The values showed a good correlation between experimental data of the photoconductivity and voltamperometry and calculated data of the HOMO and LUMO levels of the molecules.http://dx.doi.org/10.5755/j01.ms.17.2.480

  1. Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations

    Nerikar, Pankaj; Watanabe, Taku; Tulenko, James S.; Phillpot, Simon R.; Sinnott, Susan B.

    2009-01-01

    The stability range of intrinsic point defects in uranium dioxide is determined as a function of temperature, oxygen partial pressure, and non-stoichiometry. The computational approach integrates high accuracy ab initio electronic-structure calculations and thermodynamic analysis supported by experimental data. In particular, the density functional theory calculations are performed at the level of the spin polarized, generalized gradient approximation and includes the Hubbard U term; as a result they predict the correct anti-ferromagnetic insulating ground state of uranium oxide. The thermodynamic calculations enable the effects of system temperature and partial pressure of oxygen on defect formation energy to be determined. The predicted equilibrium properties and defect formation energies for neutral defect complexes match trends in the experimental literature quite well. In contrast, the predicted values for charged complexes are lower than the measured values. The calculations predict that the formation of oxygen interstitials becomes increasingly difficult as higher temperatures and reducing conditions are approached

  2. Probing the chemistry, electronic structure and redox energetics in pentavalent organometallic actinide complexes

    Graves, Christopher R [Los Alamos National Laboratory; Vaughn, Anthony E [Los Alamos National Laboratory; Morris, David E [Los Alamos National Laboratory; Kiplinger, Jaqueline L [Los Alamos National Laboratory

    2008-01-01

    Complexes of the early actinides (Th-Pu) have gained considerable prominence in organometallic chemistry as they have been shown to undergo chemistries not observed with their transition- or lanthanide metal counterparts. Further, while bonding in f-element complexes has historically been considered to be ionic, the issue of covalence remains a subject of debate in the area of actinide science, and studies aimed at elucidating key bonding interactions with 5f-orbitals continue to garner attention. Towards this end, our interests have focused on the role that metal oxidation state plays in the structure, reactivity and spectral properties of organouranium complexes. We report our progress in the synthesis of substituted U{sup V}-imido complexes using various routes: (1) Direct oxidation of U{sup IV}-imido complexes with copper(I) salts; (2) Salt metathesis with U{sup V}-imido halides; (3) Protonolysis and insertion of an U{sup V}-imido alkyl or aryl complex with H-N{double_bond}CPh{sub 2} or N{triple_bond}C-Ph, respectively, to form a U{sup V}-imido ketimide complex. Further, we report and compare the crystallographic, electrochemical, spectroscopic and magnetic characterization of the pentavalent uranium (C{sub 5}Me{sub 5}){sub 2}U({double_bond}N-Ar)(Y) series (Y = OTf, SPh, C{triple_bond}C-Ph, NPh{sub 2}, OPh, N{double_bond}CPh{sub 2}) to further interrogate the molecular, electronic, and magnetic structures of this new class of uranium complexes.

  3. Ab initio characterization of the structure and energetics of the ArHF complex

    van Mourik, T.; Dunning, T.H. Jr.

    1997-01-01

    The ArHF complex has been investigated using correlation consistent basis sets at several levels of theory, including Mo/ller endash Plesset perturbation theory (MP2, MP3, MP4) and coupled cluster techniques [CCSD, CCSD(T)]. The three stationary points (the primary linear Ar endash HF minimum, the secondary linear Ar endash FH minimum, and the interposed transition state TS) on the counterpoise-corrected potential energy surface have been characterized. Calculations with the aug-cc-pV5Z basis set predict D e for the Ar endash HF minimum to be (with estimated complete basis set limits in parentheses) -215 (-218)cm -1 for MP4 and -206 (-211)cm -1 for CCSD(T). For the Ar endash FH minimum and the TS, calculations with the d-aug-cc-pVQZ sets predict D e close-quote s (and CBS limits) of -97 (-99) and -76 (-78)cm -1 (MP4) and -93 (-94) and -75 (-76)cm -1 [CCSD(T)], respectively. The corresponding values for the H6(4,3,2) potential of Hutson [J. Chem. Phys. 96, 6752 (1992)] are -211.1±4cm -1 , -108.8±10cm -1 , and -82.6±10cm -1 . While the agreement of our CCSD(T) estimate with Hutson close-quote s value is excellent for the global minimum, it is less so for the other two stationary points, suggesting that the H6(4,3,2) potential may be too attractive around the secondary minimum and the transition state. copyright 1997 American Institute of Physics

  4. Structural and energetic hot-spots for the interaction between a ladder-like polycyclic ether and the anti-ciguatoxin antibody 10C9Fab.

    Ui, Mihoko; Tanaka, Yoshikazu; Tsumuraya, Takeshi; Fujii, Ikuo; Inoue, Masayuki; Hirama, Masahiro; Tsumoto, Kouhei

    2011-03-01

    The mechanism by which anti-ciguatoxin antibody 10C9Fab recognizes a fragment of ciguatoxin CTX3C (CTX3C-ABCDE) was investigated by mutational analysis based on structural data. 10C9Fab has an extraordinarily large and deep antigen-binding pocket at the center of its variable region. We mutated several residues located at the antigen-binding pocket to Ala, and kinetic analysis of the interactions between the mutant proteins and the antigen fragment was performed. The results indicate that some residues associated with the rigid antigen-binding pocket are structural hot-spots and that L-N94 is an energetic hot-spot for association of the antibody with the antigen fragment CTX3C-ABCDE, suggesting the importance of structural complementarity and energetic hot-spot interactions for specific recognition of polycyclic ethers.

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

    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.

  6. Structures, Energetics, and IR Spectra of Monohydrated Inorganic Acids: Ab initio and DFT Study.

    Kołaski, Maciej; Zakharenko, Aleksey A; Karthikeyan, S; Kim, Kwang S

    2011-10-11

    We carried out extensive calculations of diverse inorganic acids interacting with a single water molecule, through a detailed analysis of many possible conformations. The optimized structures were obtained by using density functional theory (DFT) and the second order Møller-Plesset perturbation theory (MP2). For the most stable conformers, we calculated the interaction energies at the complete basis set (CBS) limit using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. The -OH stretching harmonic and anharmonic frequencies are provided as fingerprints of characteristic conformers. The zero-point energy (ZPE) uncorrected/corrected (ΔEe/ΔE0) interaction energies and the enthalpies/free energies (ΔHr/ΔGr at room temperature and 1 bar) are reported. Various comparisons are made between many diverse inorganic acids (HmXOn where X = B/N/P/Cl/Br/I, m = 1-3, and n = 0-4) as well as other simple inorganic acids. In many cases, we find that the dispersion-driven van der Waals interactions between X in inorganic acid molecules and O in water molecules as well as the X(+)···O(-) electrostatic interactions are important.

  7. Advances on surface structural determination by LEED

    Soares, Edmar A; De Carvalho, Vagner E; De Castilho, Caio M C

    2011-01-01

    In the last 40 years, low energy electron diffraction (LEED) has proved to be the most reliable quantitative technique for surface structural determination. In this review, recent developments related to the theory that gives support to LEED structural determination are discussed under a critical analysis of the main theoretical approximation-the muffin-tin calculation. The search methodologies aimed at identifying the best matches between theoretical and experimental intensity versus voltage curves are also considered, with the most recent procedures being reviewed in detail. (topical review)

  8. Energetic Diagrams and Structural Properties of Monohaloacetylenes HC≡CX (X = F, Cl, Br).

    Khiri, D; Hochlaf, M; Chambaud, G

    2016-08-04

    Highly correlated electronic wave functions within the Multi Reference Configuration Interaction (MRCI) approach are used to study the stability and the formation processes of the monohaloacetylenes HCCX and monohalovinylidenes C2HX (X = F, Cl, Br) in their electronic ground state. These tetra-atomics can be formed through the reaction of triatomic fragments C2F, C2Cl, and C2Br with a hydrogen atom or of C2H with halogen atoms via barrierless reactions, whereas the reactions between the diatomics [C2 + HX] need to overcome barriers of 1.70, 0.89, and 0.58 eV for X = F, Cl, and Br. It is found that the linear HCCX isomers, in singlet symmetry, are more stable than the singlet C2HX iso-forms by 1.995, 2.083, and 1.958 eV for X = F, Cl, and Br. The very small isomerization barriers from iso to linear forms are calculated 0.067, 0.044, and 0.100 eV for F, Cl, and Br systems. The dissociation energies of the HCCX systems (without ZPE corrections), resulting from the breaking of the CX bond, are calculated to be 5.647, 4.691, and 4.129 eV for X = F, Cl, Br, respectively. At the equilibrium geometry of the X(1)Σ(+) state of HCCX, the vertical excitation energies in singlet and triplet symmetries are all larger than the respective dissociation energies. Stable excited states are found only as (3)A', (3)A″, and (1)A″ monohalovinylidene structures.

  9. Energetic, structural and electronic properties of metal vacancies in strained AlN/GaN interfaces.

    Kioseoglou, J; Pontikis, V; Komninou, Ph; Pavloudis, Th; Chen, J; Karakostas, Th

    2015-04-01

    AlN/GaN heterostructures have been studied using density-functional pseudopotential calculations yielding the formation energies of metal vacancies under the influence of local interfacial strains, the associated charge distribution and the energies of vacancy-induced electronic states. Interfaces are built normal to the polar direction of the wurtzite structure by joining two single crystals of AlN and GaN that are a few atomic layers thick; thus, periodic boundary conditions generate two distinct heterophase interfaces. We show that the formation energy of vacancies is a function of their distance from the interfaces: the vacancy-interface interaction is found repulsive or attractive, depending on the type of the interface. When the interaction is attractive, the vacancy formation energy decreases with increasing the associated electric charge, and hence the equilibrium vacancy concentration at the interface is greater. This finding can reveal the well-known morphological differences existing between the two types of investigated interfaces. Moreover, we found that the electric charge is strongly localized around the Ga vacancy, while in the case of Al vacancies is almost uniformly distributed throughout the AlN/GaN heterostructure. Crucially, for the applications of heterostructures, metal vacancies introduce deep states in the calculated bandgap at energy levels from 0.5 to 1 eV above the valence band maximum (VBM). It is, therefore, predicted that vacancies could initiate 'green luminescence' i.e. light emission in the energy range of 2.5 eV stemming from electronic transitions between these extra levels, and the conduction band, or energy levels, due to shallow donors.

  10. Acceleration Data Reveal Highly Individually Structured Energetic Landscapes in Free-Ranging Fishers (Pekania pennanti.

    Anne K Scharf

    Full Text Available Investigating animal energy expenditure across space and time may provide more detailed insight into how animals interact with their environment. This insight should improve our understanding of how changes in the environment affect animal energy budgets and is particularly relevant for animals living near or within human altered environments where habitat change can occur rapidly. We modeled fisher (Pekania pennanti energy expenditure within their home ranges and investigated the potential environmental and spatial drivers of the predicted spatial patterns. As a proxy for energy expenditure we used overall dynamic body acceleration (ODBA that we quantified from tri-axial accelerometer data during the active phases of 12 individuals. We used a generalized additive model (GAM to investigate the spatial distribution of ODBA by associating the acceleration data to the animals' GPS-recorded locations. We related the spatial patterns of ODBA to the utilization distributions and habitat suitability estimates across individuals. The ODBA of fishers appears highly structured in space and was related to individual utilization distribution and habitat suitability estimates. However, we were not able to predict ODBA using the environmental data we selected. Our results suggest an unexpected complexity in the space use of animals that was only captured partially by re-location data-based concepts of home range and habitat suitability. We suggest future studies recognize the limits of ODBA that arise from the fact that acceleration is often collected at much finer spatio-temporal scales than the environmental data and that ODBA lacks a behavioral correspondence. Overcoming these limits would improve the interpretation of energy expenditure in relation to the environment.

  11. Energetic electron processes fluorescence effects for structured nanoparticles X-ray analysis and nuclear medicine applications

    Taborda, A.; Desbrée, A. [Institut de Radioprotection et de Sûreté Nucléaire (IRSN), PRP-HOM/SDI/LEDI, BP-17, 31, Avenue de la Division Leclerc, 92262 Fontenay-aux-Roses (France); Carvalho, A. [IEQUALTECS, Lda, Rua Dr. Francisco Sá Carneiro, 36, 2500-065 S. Gregório CLD (Portugal); Chaves, P.C. [C" 2TN, Campus Tecnológico e Nuclear, Instituto Superior Técnico, Universidade de Lisboa, EN10 km 139.7, 2685-066 Bobadela LRS (Portugal); Reis, M.A., E-mail: mareis@ctn.tecnico.ulisboa.pt [IEQUALTECS, Lda, Rua Dr. Francisco Sá Carneiro, 36, 2500-065 S. Gregório CLD (Portugal); C" 2TN, Campus Tecnológico e Nuclear, Instituto Superior Técnico, Universidade de Lisboa, EN10 km 139.7, 2685-066 Bobadela LRS (Portugal)

    2016-08-15

    Superparamagnetic iron oxide (SPIO) nanoparticles are widely used as contrast agents for nuclear magnetic resonance imaging (MRI), and can be modified for improved imaging or to become tissue-specific or even protein-specific. The knowledge of their detailed elemental composition characterisation and potential use in nuclear medicine applications, is, therefore, an important issue. X-ray fluorescence techniques such as particle induced X-ray emission (PIXE) or X-ray fluorescence spectrometry (XRF), can be used for elemental characterisation even in problematic situations where very little sample volume is available. Still, the fluorescence coefficient of Fe is such that, during the decay of the inner-shell ionised atomic structure, keV Auger electrons are produced in excess to X-rays. Since cross-sections for ionisation induced by keV electrons, for low atomic number atoms, are of the order of 10{sup 3} barn, care should be taken to account for possible fluorescence effects caused by Auger electrons, which may lead to the wrong quantification of elements having atomic number lower than the atomic number of Fe. Furthermore, the same electron processes will occur in iron oxide nanoparticles containing {sup 57}Co, which may be used for nuclear medicine therapy purposes. In the present work, simple approximation algorithms are proposed for the quantitative description of radiative and non-radiative processes associated with Auger electrons cascades. The effects on analytical processes and nuclear medicine applications are quantified for the case of iron oxide nanoparticles, by calculating both electron fluorescence emissions and energy deposition on cell tissues where the nanoparticles may be embedded.

  12. Large eddy simulation study of the kinetic energy entrainment by energetic turbulent flow structures in large wind farms

    VerHulst, Claire; Meneveau, Charles

    2014-02-01

    In this study, we address the question of how kinetic energy is entrained into large wind turbine arrays and, in particular, how large-scale flow structures contribute to such entrainment. Previous research has shown this entrainment to be an important limiting factor in the performance of very large arrays where the flow becomes fully developed and there is a balance between the forcing of the atmospheric boundary layer and the resistance of the wind turbines. Given the high Reynolds numbers and domain sizes on the order of kilometers, we rely on wall-modeled large eddy simulation (LES) to simulate turbulent flow within the wind farm. Three-dimensional proper orthogonal decomposition (POD) analysis is then used to identify the most energetic flow structures present in the LES data. We quantify the contribution of each POD mode to the kinetic energy entrainment and its dependence on the layout of the wind turbine array. The primary large-scale structures are found to be streamwise, counter-rotating vortices located above the height of the wind turbines. While the flow is periodic, the geometry is not invariant to all horizontal translations due to the presence of the wind turbines and thus POD modes need not be Fourier modes. Differences of the obtained modes with Fourier modes are documented. Some of the modes are responsible for a large fraction of the kinetic energy flux to the wind turbine region. Surprisingly, more flow structures (POD modes) are needed to capture at least 40% of the turbulent kinetic energy, for which the POD analysis is optimal, than are needed to capture at least 40% of the kinetic energy flux to the turbines. For comparison, we consider the cases of aligned and staggered wind turbine arrays in a neutral atmospheric boundary layer as well as a reference case without wind turbines. While the general characteristics of the flow structures are robust, the net kinetic energy entrainment to the turbines depends on the presence and relative

  13. Nanoscale surface topographies for structural colors

    Clausen, Jeppe Sandvik

    The thesis describes and demonstrates the possibilities for utilization of structural colors in mass fabricated plastic products as replacement for or in combination with pigments and inks. The motivation is the possible advantages related to re-cycling and re-use of plastic by limiting the number......-polymer interface is suppressed. This improves the ability to see through a clear plastic in the presence of specular reflection. The tapered nanostructures are also utilized to enhance the chroma of pigmented polymers. Larger tapered structures fabricated in a similar manor are shown to work as color filters....... Through an experimental study is the color of the transmitted light linked directly to the random topography of the surface by use of diffraction theory. The color effects from periodic structures and how these might be employed to create bright colors are investigated. This is done both for opaque...

  14. A first principles study of energetics and electronic structural responses of uranium-based coordination polymers to Np incorporation

    Saha, Saumitra; Becker, Udo

    2018-01-01

    Recently developed coordination polymers (CPs) and metal organic frameworks (MOFs) may find applications in areas such as catalysis, hydrogen storage, and heavy metal immobilization. Research on the potential application of actinide-based CPs (An-CP/MOFs) is not as advanced as transition metal-based MOFs. In order to modify their structures necessary for optimizing thermodynamic and electronic properties, here, we described how a specific topology of a particular actinide-based CP or MOF responds to the incorporation of other actinides considering their diverse coordination chemistry associated with the multiple valence states and charge-balancing mechanisms. In this study, we apply a recently developed DFT-based method to determine the relative stability of transuranium incorporated CPs in comparison to their uranium counterpart considering both solid and aqueous state sources and sinks to understand the mechanism and energetics of charge-balanced Np 5+ incorporation into three uranium-based CPs. The calculated Np 5+ + H + incorporation energies for these CPs range from 0.33 to 0.52 eV, depending on the organic linker, when using the solid oxide Np source Np 2 O 5 and U sink UO 3 . Incorporation energies of these CPs using aqueous sources and sinks increase to 2.85-3.14 eV. The thermodynamic and structural analysis in this study aides in determining, why certain MOF topologies and ligands are selective for some actinides and not for others. This means that once this method is extended across a variety of CPs with their respective linker molecules and different actinides, it can be used to identify certain CPs with certain organic ligands being specific for certain actinides. This information can be used to construct CPs for actinide separation. This is the first determination of the electronic structure (band structure, density of states) of these uranium- and transuranium-based CPs which may eventually lead to design CPs with certain optical or catalytic

  15. A first principles study of energetics and electronic structural responses of uranium-based coordination polymers to Np incorporation

    Saha, Saumitra [Melbourne Univ., VIC (Australia). Australian Research Council Centre of Excellence for Advanced Molecular Imaging; Becker, Udo [Michigan Univ., Ann Arbor, MI (United States). Dept. of Earth and Environmental Sciences

    2018-04-01

    Recently developed coordination polymers (CPs) and metal organic frameworks (MOFs) may find applications in areas such as catalysis, hydrogen storage, and heavy metal immobilization. Research on the potential application of actinide-based CPs (An-CP/MOFs) is not as advanced as transition metal-based MOFs. In order to modify their structures necessary for optimizing thermodynamic and electronic properties, here, we described how a specific topology of a particular actinide-based CP or MOF responds to the incorporation of other actinides considering their diverse coordination chemistry associated with the multiple valence states and charge-balancing mechanisms. In this study, we apply a recently developed DFT-based method to determine the relative stability of transuranium incorporated CPs in comparison to their uranium counterpart considering both solid and aqueous state sources and sinks to understand the mechanism and energetics of charge-balanced Np{sup 5+} incorporation into three uranium-based CPs. The calculated Np{sup 5+} + H{sup +} incorporation energies for these CPs range from 0.33 to 0.52 eV, depending on the organic linker, when using the solid oxide Np source Np{sub 2}O{sub 5} and U sink UO{sub 3}. Incorporation energies of these CPs using aqueous sources and sinks increase to 2.85-3.14 eV. The thermodynamic and structural analysis in this study aides in determining, why certain MOF topologies and ligands are selective for some actinides and not for others. This means that once this method is extended across a variety of CPs with their respective linker molecules and different actinides, it can be used to identify certain CPs with certain organic ligands being specific for certain actinides. This information can be used to construct CPs for actinide separation. This is the first determination of the electronic structure (band structure, density of states) of these uranium- and transuranium-based CPs which may eventually lead to design CPs with certain

  16. Architectural Surfaces and Structures from Circular Arcs

    Shi, Ling

    2013-12-01

    In recent decades, the popularity of freeform shapes in contemporary architecture poses new challenges to digital design. One of them is the process of rationalization, i.e. to make freeform skins or structures affordable to manufacture, which draws the most attention from geometry researchers. In this thesis, we aim to realize this process with simple geometric primitives, circular arcs. We investigate architectural surfaces and structures consisting of circular arcs. Our focus is lying on how to employ them nicely and repetitively in architectural design, in order to decrease the cost in manufacturing. Firstly, we study Darboux cyclides, which are algebraic surfaces of order ≤ 4. We provide a computational tool to identify all families of circles on a given cyclide based on the spherical model of M ̈obius geometry. Practical ways to design cyclide patches that pass through certain inputs are presented. In particular, certain triples of circle families on Darboux cyclides may be suitably arranged as 3-webs. We provide a complete classification of all possible 3-webs of circles on Darboux cyclides. We then investigate the circular arc snakes, which are smooth sequences of circu- lar arcs. We evolve the snakes such that their curvature, as a function of arc length, remains unchanged. The evolution of snakes is utilized to approximate given surfaces by circular arcs or to generated freeform shapes, and it is realized by a 2-step pro- cess. More interestingly, certain 6-arc snake with boundary constraints can produce a smooth self motion, which can be employed to build flexible structures. Another challenging topic is approximating smooth freeform skins with simple panels. We contribute to this problem area by approximating a negatively-curved 5 surface with a smooth union of rational bilinear patches. We provide a proof for vertex consistency of hyperbolic nets using the CAGD approach of the rational B ́ezier form. Moreover, we use Darboux transformations for the

  17. Binding energetics of substitutional and interstitial helium and di-helium defects with grain boundary structure in α-Fe

    Tschopp, M. A., E-mail: mark.tschopp@gatech.edu [Dynamic Research Corporation, (on site at) U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States); Center for Advanced Vehicular Systems, Mississippi State University, Starkville, Mississippi 39762 (United States); Gao, F.; Yang, L. [Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Solanki, K. N. [Arizona State University, School for Engineering of Matter, Transport and Energy, Tempe, Arizona 85287 (United States)

    2014-01-21

    The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC α-Fe were explored. Ten different low Σ grain boundaries from the 〈100〉 and 〈110〉 symmetric tilt grain boundary systems were used. In this work, we then calculated formation/binding energies for 1–2 He atoms in the substitutional and interstitial sites (HeV, He{sub 2}V, HeInt, He{sub 2}Int) at all potential grain boundary sites within 15 Å of the boundary (52 826 simulations total). The present results provide detailed information about the interaction energies and length scales of 1–2 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. For instance, the Σ3(112) twin boundary in BCC Fe possesses a much smaller binding energy than other boundaries, which corresponds in long time dynamics simulations to the ability of an interstitial He defect to break away from the boundary in simulations on the order of nanoseconds. Additionally, positive correlations between the calculated formation/binding energies of the He defects (R > 0.9) asserts that the local environment surrounding each site strongly influences the He defect energies and that highly accurate quantum mechanics calculations of lower order defects may be an adequate predictor of higher order defects. Various metrics to quantify or classify the local environment were compared with the He defect binding energies. The present work shows that the binding and formation energies for He defects are important for understanding the physics of He diffusion and trapping by grain boundaries, which can be important for modeling He interactions in polycrystalline steels.

  18. Binding energetics of substitutional and interstitial helium and di-helium defects with grain boundary structure in α-Fe

    Tschopp, M. A.; Gao, F.; Yang, L.; Solanki, K. N.

    2014-01-01

    The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC α-Fe were explored. Ten different low Σ grain boundaries from the 〈100〉 and 〈110〉 symmetric tilt grain boundary systems were used. In this work, we then calculated formation/binding energies for 1–2 He atoms in the substitutional and interstitial sites (HeV, He 2 V, HeInt, He 2 Int) at all potential grain boundary sites within 15 Å of the boundary (52 826 simulations total). The present results provide detailed information about the interaction energies and length scales of 1–2 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. For instance, the Σ3(112) twin boundary in BCC Fe possesses a much smaller binding energy than other boundaries, which corresponds in long time dynamics simulations to the ability of an interstitial He defect to break away from the boundary in simulations on the order of nanoseconds. Additionally, positive correlations between the calculated formation/binding energies of the He defects (R > 0.9) asserts that the local environment surrounding each site strongly influences the He defect energies and that highly accurate quantum mechanics calculations of lower order defects may be an adequate predictor of higher order defects. Various metrics to quantify or classify the local environment were compared with the He defect binding energies. The present work shows that the binding and formation energies for He defects are important for understanding the physics of He diffusion and trapping by grain boundaries, which can be important for modeling He interactions in polycrystalline steels

  19. Neisserial surface lipoproteins: structure, function and biogenesis.

    Hooda, Yogesh; Shin, Hyejin E; Bateman, Thomas J; Moraes, Trevor F

    2017-03-01

    The surface of many Gram-negative bacteria contains lipidated protein molecules referred to as surface lipoproteins or SLPs. SLPs play critical roles in host immune evasion, nutrient acquisition and regulation of the bacterial stress response. The focus of this review is on the SLPs present in Neisseria, a genus of bacteria that colonise the mucosal surfaces of animals. Neisseria contains two pathogens of medical interest, namely Neisseria meningitidis and N. gonorrhoeae. Several SLPs have been identified in Neisseria and their study has elucidated key strategies used by these pathogens to survive inside the human body. Herein, we focus on the identification, structure and function of SLPs that have been identified in Neisseria. We also survey the translocation pathways used by these SLPs to reach the cell surface. Specifically, we elaborate on the strategies used by neisserial SLPs to translocate across the outer membrane with an emphasis on Slam, a novel outer membrane protein that has been implicated in SLP biogenesis. Taken together, the study of SLPs in Neisseria illustrates the widespread roles played by this family of proteins in Gram-negative bacteria. © FEMS 2017. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  20. Novel structures of oxygen adsorbed on a Zr(0001) surface predicted from first principles

    Gao, Bo [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China); Wang, Jianyun [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Lv, Jian [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); College of Materials Science and Engineering, Jilin University, Changchun, 130012 (China); Gao, Xingyu [Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, 100088 (China); CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Zhao, Yafan [CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Wang, Yanchao, E-mail: wyc@calypso.cn [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China); College of Materials Science and Engineering, Jilin University, Changchun, 130012 (China); Song, Haifeng, E-mail: song_haifeng@iapcm.ac.cn [Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, 100088 (China); CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Ma, Yanming [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China)

    2017-01-30

    Highlights: • Two stable structures of O adsorbed on a Zr(0001) surface are predicted with SLAM. • A stable structure of O adsorbed on a Zr(0001) surface is proposed with MLAM. • The calculated work function change is agreement with experimental value. - Abstract: The structures of O atoms adsorbed on a metal surface influence the metal properties significantly. Thus, studying O chemisorption on a Zr surface is of great interest. We investigated O adsorption on a Zr(0001) surface using our newly developed structure-searching method combined with first-principles calculations. A novel structural prototype with a unique combination of surface face-centered cubic (SFCC) and surface hexagonal close-packed (SHCP) O adsorption sites was predicted using a single-layer adsorption model (SLAM) for a 0.5 and 1.0 monolayer (ML) O coverage. First-principles calculations based on the SLAM revealed that the new predicted structures are energetically favorable compared with the well-known SFCC structures for a low O coverage (0.5 and 1.0 ML). Furthermore, on basis of our predicted SFCC + SHCP structures, a new structure within multi-layer adsorption model (MLAM) was proposed to be more stable at the O coverage of 1.0 ML, in which adsorbed O atoms occupy the SFCC + SHCP sites and the substitutional octahedral sites. The calculated work functions indicate that the SFCC + SHCP configuration has the lowest work function of all known structures at an O coverage of 0.5 ML within the SLAM, which agrees with the experimental trend of work function with variation in O coverage.

  1. The surface electronic structure of Y(0001)

    Searle, C.

    1998-12-01

    Yttrium has been grown epitaxially on W(110). The growth was monitored by using photoemission spectroscopy with a synchrotron radiation source. The film thickness has been gauged by the attenuation of the W 4f 7/2 bulk component. The films have been grown reproducibly and show a prominent surface state which is indicative of good order and low contamination. Angle-Resolved Ultra-Violet Photoemission Spectroscopy has been used to examine the valence band of these ultra-thin films. The films show a very different structure to the valence band of a bulk crystal of yttrium. The differences have been investigated by a series of model calculations using the LMASA-46 tight-binding LMTO program. The calculations suggest that the ultra-thin film surface state may be hybridised with a tungsten orbital having (x 2 - y 2 ) character. (author)

  2. Structured thermal surface for radiative camouflage.

    Li, Ying; Bai, Xue; Yang, Tianzhi; Luo, Hailu; Qiu, Cheng-Wei

    2018-01-18

    Thermal camouflage has been successful in the conductive regime, where thermal metamaterials embedded in a conductive system can manipulate heat conduction inside the bulk. Most reported approaches are background-dependent and not applicable to radiative heat emitted from the surface of the system. A coating with engineered emissivity is one option for radiative camouflage, but only when the background has uniform temperature. Here, we propose a strategy for radiative camouflage of external objects on a given background using a structured thermal surface. The device is non-invasive and restores arbitrary background temperature distributions on its top. For many practical candidates of the background material with similar emissivity as the device, the object can thereby be radiatively concealed without a priori knowledge of the host conductivity and temperature. We expect this strategy to meet the demands of anti-detection and thermal radiation manipulation in complex unknown environments and to inspire developments in phononic and photonic thermotronics.

  3. Frequency Selective Surface for Structural Health Monitoring

    Norlyana Azemi, Saidatul; Mustaffa, Farzana Hazira Wan; Faizal Jamlos, Mohd; Abdullah Al-Hadi, Azremi; Soh, Ping Jack

    2018-03-01

    Structural health monitoring (SHM) technologies have attained attention to monitor civil structures. SHM sensor systems have been used in various civil structures such as bridges, buildings, tunnels and so on. However the previous sensor for SHM is wired and encounter with problem to cover large areas. Therefore, wireless sensor was introduced for SHM to reduce network connecting problem. Wireless sensors for Structural Health monitoring are new technology and have many advantages to overcome the drawback of conventional and wired sensor. This project proposed passive wireless SHM sensor using frequency selective surface (FSS) as an alternative to conventional sensors. The electromagnetic wave characteristic of FSS will change by geometrical changes of FSS due to mechanical strain or structural failure. The changes feature is used as a sensing function without any connecting wires. Two type of design which are circular ring and square loop along with the transmission and reflection characteristics of SHM using FSS were discussed in this project. A simulation process has shown that incident angle characteristics can be use as a data for SHM application.

  4. ATR-FTIR and density functional theory study of the structures, energetics, and vibrational spectra of phosphate adsorbed onto goethite.

    Kubicki, James D; Paul, Kristian W; Kabalan, Lara; Zhu, Qing; Mrozik, Michael K; Aryanpour, Masoud; Pierre-Louis, Andro-Marc; Strongin, Daniel R

    2012-10-16

    Periodic plane-wave density functional theory (DFT) and molecular cluster hybrid molecular orbital-DFT (MO-DFT) calculations were performed on models of phosphate surface complexes on the (100), (010), (001), (101), and (210) surfaces of α-FeOOH (goethite). Binding energies of monodentate and bidentate HPO(4)(2-) surface complexes were compared to H(2)PO(4)(-) outer-sphere complexes. Both the average potential energies from DFT molecular dynamics (DFT-MD) simulations and energy minimizations were used to estimate adsorption energies for each configuration. Molecular clusters were extracted from the energy-minimized structures of the periodic systems and subjected to energy reminimization and frequency analysis with MO-DFT. The modeled P-O and P---Fe distances were consistent with EXAFS data for the arsenate oxyanion that is an analog of phosphate, and the interatomic distances predicted by the clusters were similar to those of the periodic models. Calculated vibrational frequencies from these clusters were then correlated with observed infrared bands. Configurations that resulted in favorable adsorption energies were also found to produce theoretical vibrational frequencies that correlated well with experiment. The relative stability of monodentate versus bidentate configurations was a function of the goethite surface under consideration. Overall, our results show that phosphate adsorption onto goethite occurs as a variety of surface complexes depending on the habit of the mineral (i.e., surfaces present) and solution pH. Previous IR spectroscopic studies may have been difficult to interpret because the observed spectra averaged the structural properties of three or more configurations on any given sample with multiple surfaces.

  5. Ab initio study on stacking sequences, free energy, dynamical stability and potential energy surfaces of graphite structures

    Anees, P; Valsakumar, M C; Chandra, Sharat; Panigrahi, B K

    2014-01-01

    Ab initio simulations have been performed to study the structure, energetics and stability of several plausible stacking sequences in graphite. These calculations suggest that in addition to the standard structures, graphite can also exist in AA-simple hexagonal, AB-orthorhombic and ABC-hexagonal type stacking. The free energy difference between these structures is very small (∼1 meV/atom), and hence all the structures can coexist from purely energetic considerations. Calculated x-ray diffraction patterns are similar to those of the standard structures for 2θ ⩽ 70°. Shear elastic constant C 44 is negative in AA-simple hexagonal, AB-orthorhombic and ABC-hexagonal structures, suggesting that these structures are mechanically unstable. Phonon dispersions show that the frequencies of some modes along the Γ–A direction in the Brillouin zone are imaginary in all of the new structures, implying that these structures are dynamically unstable. Incorporation of zero point vibrational energy via the quasi-harmonic approximation does not result in the restoration of dynamical stability. Potential energy surfaces for the unstable normal modes are seen to have the topography of a potential hill for all the new structures, confirming that all of the new structures are inherently unstable. The fact that the potential energy surface is not in the form of a double well implies that the structures are linearly as well as globally unstable. (paper)

  6. Nanosecond Surface Microdischarges in Multilayer Structures

    Dubinov, A. E.; Lyubimtseva, V. A.

    2018-05-01

    Multilayer structures in which nanosecond surface microdischarges are generated have been developed, fabricated, and investigated. In these structures, layers are made in the form of thin transparent films, and a plasma discharge channel is formed in thin spacings between the layers. Passage of the discharge channel from one layer into the neighboring layer is implemented via pre-fabricated microholes. Images of microdischarges were obtained which confirmed that their plasma channels are formed according to the route assigned by the holes. The route may follow a fairly complex scheme and have self-intersection points and portions in which the electrons are bound to move in opposition to the electric field. In studying the shape of channels in multilayer strictures, the authors have found a new physical effect which lies in the azimuthal self-orientation of the discharge channel as it passes from one microhole to another.

  7. Complementary structure for designer localized surface plasmons

    Gao, Zhen; Gao, Fei; Zhang, Youming; Zhang, Baile

    2015-11-01

    Magnetic localized surface plasmons (LSPs) supported on metallic structures corrugated by very long and curved grooves have been recently proposed and demonstrated on an extremely thin metallic spiral structure (MSS) in the microwave regime. However, the mode profile for the magnetic LSPs was demonstrated by measuring only the electric field, not the magnetic field. Here, based on Babinet's principle, we propose a Babinet-inverted, or complementary MSS whose electric/magnetic mode profiles match the magnetic/electric mode profiles of MSS. This complementarity of mode profiles allows mapping the magnetic field distribution of magnetic LSP mode profile on MSS by measuring the electric field distribution of the corresponding mode on complementary MSS. Experiment at microwave frequencies also demonstrate the use of complementary MSS in sensing refractive-index change in the environment.

  8. Thermocapillary droplet actuation on structured solid surfaces

    Karapetsas, George; Chamakos, Nikolaos T.; Papathanasiou, Athanasios G.

    2017-11-01

    The present work investigates, through 2D and 3D finite element simulations, the thermocapillary-driven flow inside a droplet which resides on a non-uniformly heated patterned surface. We employ a recently proposed sharp-interface scheme capable of efficiently modelling the flow over complicate surfaces and consider a wide range of substrate wettabilities, i.e. from hydrophilic to super-hydrophobic surfaces. Our simulations indicate that due to the presence of the solid structures and the induced effect of contact angle hysteresis, inherently predicted by our model, a critical thermal gradient arises beyond which droplet migration is possible, in line with previous experimental observations. The migration velocity as well as the direction of motion depends on the combined action of the net mechanical force along the contact line and the thermocapillary induced flow at the liquid-air interface. We also show that through a proper control and design of the substrate wettability, the contact angle hysteresis and the induced flow field it is possible to manipulate the droplet dynamics, e.g. controlling its motion along a predefined track or entrapping by a wetting defect a droplet based on its size as well as providing appropriate conditions for enhanced mixing inside the droplet. Funding from the European Research Council under the Europeans Community's Seventh Framework Programme (FP7/2007-2013)/ERC Grant agreement no. [240710] is acknowledged.

  9. Learning surface molecular structures via machine vision

    Ziatdinov, Maxim; Maksov, Artem; Kalinin, Sergei V.

    2017-08-01

    Recent advances in high resolution scanning transmission electron and scanning probe microscopies have allowed researchers to perform measurements of materials structural parameters and functional properties in real space with a picometre precision. In many technologically relevant atomic and/or molecular systems, however, the information of interest is distributed spatially in a non-uniform manner and may have a complex multi-dimensional nature. One of the critical issues, therefore, lies in being able to accurately identify (`read out') all the individual building blocks in different atomic/molecular architectures, as well as more complex patterns that these blocks may form, on a scale of hundreds and thousands of individual atomic/molecular units. Here we employ machine vision to read and recognize complex molecular assemblies on surfaces. Specifically, we combine Markov random field model and convolutional neural networks to classify structural and rotational states of all individual building blocks in molecular assembly on the metallic surface visualized in high-resolution scanning tunneling microscopy measurements. We show how the obtained full decoding of the system allows us to directly construct a pair density function—a centerpiece in analysis of disorder-property relationship paradigm—as well as to analyze spatial correlations between multiple order parameters at the nanoscale, and elucidate reaction pathway involving molecular conformation changes. The method represents a significant shift in our way of analyzing atomic and/or molecular resolved microscopic images and can be applied to variety of other microscopic measurements of structural, electronic, and magnetic orders in different condensed matter systems.

  10. The Charged Particle Environment on the Surface of Mars induced by Solar Energetic Particles - Five Years of Measurements with the MSL/RAD instrument

    Ehresmann, B.; Hassler, D.; Zeitlin, C.; Guo, J.; Lee, C. O.; Wimmer-Schweingruber, R. F.; Appel, J. K.; Boehm, E.; Boettcher, S. I.; Brinza, D. E.; Burmeister, S.; Lohf, H.; Martin-Garcia, C.; Matthiae, D.; Rafkin, S. C.; Reitz, G.

    2017-12-01

    NASA's Mars Science Laboratory (MSL) mission has now been operating in Gale crater on the surface of Mars for five years. On board MSL, the Radiation Assessment Detector (MSL/RAD) is measuring the Martian surface radiation environment, providing insights on its intensity and composition. This radiation field is mainly composed of primary Galactic Cosmic Rays (GCRs) and secondary particles created by the GCRs' interactions with the Martian atmosphere and soil. However, on shorter time scales the radiation environment can be dominated by contributions from Solar Energetic Particle (SEP) events. Due to the modulating effect of the Martian atmosphere shape and intensity of these SEP spectra will differ significantly between interplanetary space and the Martian surface. Understanding how SEP events influence the surface radiation field is crucial to assess associated health risks for potential human missions to Mars. Here, we present updated MSL/RAD results for charged particle fluxes measured on the surface during SEP activity from the five years of MSL operations on Mars. The presented results incorporate updated analysis techniques for the MSL/RAD data and yield the most robust particle spectra to date. Furthermore, we compare the MSL/RAD SEP-induced fluxes to measurements from other spacecraft in the inner heliosphere and, in particular, in Martian orbit. Analyzing changes of SEP intensities from interplanetary space to the Martian surface gives insight into the modulating effect of the Martian atmosphere, while comparing timing profiles of SEP events between Mars and different points in interplanetary space can increase our understanding of SEP propagation in the heliosphere.

  11. Probing the Energetics of Dynactin Filament Assembly and the Binding of Cargo Adaptor Proteins Using Molecular Dynamics Simulation and Electrostatics-Based Structural Modeling.

    Zheng, Wenjun

    2017-01-10

    Dynactin, a large multiprotein complex, binds with the cytoplasmic dynein-1 motor and various adaptor proteins to allow recruitment and transportation of cellular cargoes toward the minus end of microtubules. The structure of the dynactin complex is built around an actin-like minifilament with a defined length, which has been visualized in a high-resolution structure of the dynactin filament determined by cryo-electron microscopy (cryo-EM). To understand the energetic basis of dynactin filament assembly, we used molecular dynamics simulation to probe the intersubunit interactions among the actin-like proteins, various capping proteins, and four extended regions of the dynactin shoulder. Our simulations revealed stronger intersubunit interactions at the barbed and pointed ends of the filament and involving the extended regions (compared with the interactions within the filament), which may energetically drive filament termination by the capping proteins and recruitment of the actin-like proteins by the extended regions, two key features of the dynactin filament assembly process. Next, we modeled the unknown binding configuration among dynactin, dynein tails, and a number of coiled-coil adaptor proteins (including several Bicaudal-D and related proteins and three HOOK proteins), and predicted a key set of charged residues involved in their electrostatic interactions. Our modeling is consistent with previous findings of conserved regions, functional sites, and disease mutations in the adaptor proteins and will provide a structural framework for future functional and mutational studies of these adaptor proteins. In sum, this study yielded rich structural and energetic information about dynactin and associated adaptor proteins that cannot be directly obtained from the cryo-EM structures with limited resolutions.

  12. Defect and structural imperfection effects on the electronic properties of BiTeI surfaces

    Fiedler, Sebastian; Seibel, Christoph; Lutz, Peter; Bentmann, Hendrik; Reinert, Friedrich; El-Kareh, Lydia; Bode, Matthias; Eremeev, Sergey V; Tereshchenko, Oleg E; Kokh, Konstantin A; Chulkov, Evgueni V; Kuznetsova, Tatyana V; Grebennikov, Vladimir I

    2014-01-01

    The surface electronic structure of the narrow-gap seminconductor BiTeI exhibits a large Rashba-splitting which strongly depends on the surface termination. Here we report on a detailed investigation of the surface morphology and electronic properties of cleaved BiTeI single crystals by scanning tunneling microscopy, photoelectron spectroscopy (ARPES, XPS), electron diffraction (SPA-LEED) and density functional theory calculations. Our measurements confirm a previously reported coexistence of Te- and I-terminated surface areas originating from bulk stacking faults and find a characteristic length scale of ∼100 nm for these areas. We show that the two terminations exhibit distinct types of atomic defects in the surface and subsurface layers. For electronic states resided on the I terminations we observe an energy shift depending on the time after cleavage. This aging effect is successfully mimicked by depositon of Cs adatoms found to accumulate on top of the I terminations. As shown theoretically on a microscopic scale, this preferential adsorbing behaviour results from considerably different energetics and surface diffusion lengths at the two terminations. Our investigations provide insight into the importance of structural imperfections as well as intrinsic and extrinsic defects on the electronic properties of BiTeI surfaces and their temporal stability. (paper)

  13. THERMAL TOMOGRAPHY OF ASTEROID SURFACE STRUCTURE

    Harris, Alan W.; Drube, Line, E-mail: alan.harris@dlr.de [German Aerospace Center (DLR) Institute of Planetary Research, Rutherfordstrasse 2, D-12489 Berlin (Germany)

    2016-12-01

    Knowledge of the surface thermal inertia of an asteroid can provide insight into its surface structure: porous material has a lower thermal inertia than rock. We develop a means to estimate thermal inertia values of asteroids and use it to show that thermal inertia appears to increase with spin period in the case of main-belt asteroids (MBAs). Similar behavior is found on the basis of thermophysical modeling for near-Earth objects (NEOs). We interpret our results in terms of rapidly increasing material density and thermal conductivity with depth, and provide evidence that thermal inertia increases by factors of 10 (MBAs) to 20 (NEOs) within a depth of just 10 cm. Our results are consistent with a very general picture of rapidly changing material properties in the topmost regolith layers of asteroids and have important implications for calculations of the Yarkovsky effect, including its perturbation of the orbits of potentially hazardous objects and those of asteroid family members after the break-up event. Evidence of a rapid increase of thermal inertia with depth is also an important result for studies of the ejecta-enhanced momentum transfer of impacting vehicles (“kinetic impactors”) in planetary defense.

  14. Protein-mediated surface structuring in biomembranes

    Maggio B.

    2005-01-01

    Full Text Available The lipids and proteins of biomembranes exhibit highly dissimilar conformations, geometrical shapes, amphipathicity, and thermodynamic properties which constrain their two-dimensional molecular packing, electrostatics, and interaction preferences. This causes inevitable development of large local tensions that frequently relax into phase or compositional immiscibility along lateral and transverse planes of the membrane. On the other hand, these effects constitute the very codes that mediate molecular and structural changes determining and controlling the possibilities for enzymatic activity, apposition and recombination in biomembranes. The presence of proteins constitutes a major perturbing factor for the membrane sculpturing both in terms of its surface topography and dynamics. We will focus on some results from our group within this context and summarize some recent evidence for the active involvement of extrinsic (myelin basic protein, integral (Folch-Lees proteolipid protein and amphitropic (c-Fos and c-Jun proteins, as well as a membrane-active amphitropic phosphohydrolytic enzyme (neutral sphingomyelinase, in the process of lateral segregation and dynamics of phase domains, sculpturing of the surface topography, and the bi-directional modulation of the membrane biochemical reactivity.

  15. Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures

    Sebastianelli, Francesco; Xu, Minzhong; Bačić, Zlatko

    2008-12-01

    We report diffusion Monte Carlo (DMC) calculations of the quantum translation-rotation (T-R) dynamics of one to five para-H2 (p-H2) and ortho-D2 (o-D2) molecules inside the large hexakaidecahedral (51264) cage of the structure II clathrate hydrate, which was taken to be rigid. These calculations provide a quantitative description of the size evolution of the ground-state properties, energetics, and the vibrationally averaged geometries, of small (p-H2)n and (o-D2)n clusters, n=1-5, in nanoconfinement. The zero-point energy (ZPE) of the T-R motions rises steeply with the cluster size, reaching 74% of the potential well depth for the caged (p-H2)4. At low temperatures, the rapid increase of the cluster ZPE as a function of n is the main factor that limits the occupancy of the large cage to at most four H2 or D2 molecules, in agreement with experiments. Our DMC results concerning the vibrationally averaged spatial distribution of four D2 molecules, their mean distance from the cage center, the D2-D2 separation, and the specific orientation and localization of the tetrahedral (D2)4 cluster relative to the framework of the large cage, agree very well with the low-temperature neutron diffraction experiments involving the large cage with the quadruple D2 occupancy.

  16. Photoelectron spectroscopy bulk and surface electronic structures

    Suga, Shigemasa

    2014-01-01

    Photoelectron spectroscopy is now becoming more and more required to investigate electronic structures of various solid materials in the bulk, on surfaces as well as at buried interfaces. The energy resolution was much improved in the last decade down to 1 meV in the low photon energy region. Now this technique is available from a few eV up to 10 keV by use of lasers, electron cyclotron resonance lamps in addition to synchrotron radiation and X-ray tubes. High resolution angle resolved photoelectron spectroscopy (ARPES) is now widely applied to band mapping of materials. It attracts a wide attention from both fundamental science and material engineering. Studies of the dynamics of excited states are feasible by time of flight spectroscopy with fully utilizing the pulse structures of synchrotron radiation as well as lasers including the free electron lasers (FEL). Spin resolved studies also made dramatic progress by using higher efficiency spin detectors and two dimensional spin detectors. Polarization depend...

  17. Structure, energetic and phase transition of multi shell icosahedral bimetallic nanostructures: A molecular dynamics study of NimPdn (n + m = 55 and 147)

    Hewage, Jinasena W.

    2015-01-01

    Structure, energetic and thermodynamic properties of multi shell icosahedral bimetallic nickel–palladium nanostructures with the size of 55 and 147 atoms were studied by using the molecular dynamics simulations and the microcanonical ensemble version of multiple histogram method. In 55 atoms icosahedra, two core–shell motifs, Ni 13 Pd 42 and Pd 13 Ni 42 with their isomers Pd 13 (Pd 29 Ni 13 ) and Ni 13 (Ni 29 Pd 13 ) were considered. Similarly in 147 atoms icosahedra, all mutations corresponding to the occupations of either nickel atoms or palladium atoms in the core, inner shell or outer shell and their isomers generated by interchanging thirteen core atoms with thirteen atoms of the other type in the inner and outer shells were considered. It is found that the nickel-core clusters are more stable than the palladium-core clusters and cohesive energy increases with the nickel composition. Phase transition of each cluster was studied by means of constant volume heat capacity. The trend in variation of melting temperature is opposite to the energy trend and special increase in melting points was observed for nickel-core isomers compared to the palladium-core isomers. Helmholtz free energy change with temperature for shell to core interchange of thirteen atoms revealed the thermodynamic stability of the formation of Ni core Pd shell structures and the surface segregation of palladium. - Highlights: • Nanostructures of Ni m Pd n clusters for m + n = 55 and 147 have been studied. • Structures favor the formation of nickel-core surrounded by palladium atoms. • In general, it appears the increase of cohesive energy with the nickel composition. • Calculated thermodynamic parameters confirm the energetic results. • Results show also the palladium segregation on the surface

  18. Surface and interface electronic structure: Three year activity report

    Kevan, S.D.

    1992-01-01

    The 3-year activity report covers surface structure and phonon anomalies (surface reconstruction on W(001) and Mo(001), adsorbate lateral ordering, surface Fermi contours and phonon anomalies on Pt(111) and Pd(001)), adsorbate vibrational damping, charge transfer in momentum space: W(011)-K, surface states and resonances (relativistic effects ampersand computations, surface resonances)

  19. Probing the conformational energetics of alkyl thiols on gold surfaces by means of a morphing/steering non-equilibrium tool.

    Piserchia, Andrea; Zerbetto, Mirco; Frezzato, Diego

    2015-03-28

    In this work we show that a non-equilibrium statistical tool based on Jarzynski's equality (JE) can be applied to achieve a sufficiently accurate mapping of the torsion free energy, bond-by-bond, for an alkyl thiol ligand tethered to a gold surface and sensing the presence of the surrounding cluster of similar chains. The strength of our approach is the employment of a strategy to let grow the internal energetics of the whole system (namely, the "energy morphing" stage recently presented by us in J. Comput. Chem., 2014, 35, 1865-1881) before initiating the rotational steering, which yields accurate results in terms of statistical uncertainties and bias on the free energy profiles. The work is mainly methodological and illustrates the feasibility of this kind of inspection on nanoscale molecular clusters with conformational flexibility. The outcomes for the archetype of self-assembled-monolayers considered here, a regular pattern of 10-carbon alkyl thiols on an ideal gold surface, give information on the conformational mobility of the ligands. Notably, such information is unlikely to be obtained by means of standard equilibrium techniques or by conventional molecular dynamics simulations.

  20. 30 CFR 75.1708 - Surface structures, fireproofing.

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Surface structures, fireproofing. 75.1708... structures, fireproofing. [Statutory Provisions] After March 30, 1970, all structures erected on the surface within 100 feet of any mine opening shall be of fireproof construction. Unless structures existing on or...

  1. Elementary structural building blocks encountered in silicon surface reconstructions

    Battaglia, Corsin; Monney, Claude; Didiot, Clement; Schwier, Eike Fabian; Garnier, Michael Gunnar; Aebi, Philipp; Gaal-Nagy, Katalin; Onida, Giovanni

    2009-01-01

    Driven by the reduction of dangling bonds and the minimization of surface stress, reconstruction of silicon surfaces leads to a striking diversity of outcomes. Despite this variety even very elaborate structures are generally comprised of a small number of structural building blocks. We here identify important elementary building blocks and discuss their integration into the structural models as well as their impact on the electronic structure of the surface. (topical review)

  2. Atomic probes of surface structure and dynamics

    Heller, E.J.; Jonsson, H.

    1992-01-01

    The following were studied: New semiclassical method for scattering calculations, He atom scattering from defective Pt surfaces, He atom scattering from Xe overlayers, thermal dissociation of H 2 on Cu(110), spin flip scattering of atoms from surfaces, and Car-Parrinello simulations of surface processes

  3. Structure, biomimetics, and fluid dynamics of fish skin surfaces*

    Lauder, George V.; Wainwright, Dylan K.; Domel, August G.; Weaver, James C.; Wen, Li; Bertoldi, Katia

    2016-10-01

    develops over the denticle surface and we propose that there is limited flow under the expanded surfaces of shark denticles. The diversity of fish scale types and textures and the effect of these surfaces on boundary layer flows and fish locomotor energetics is a rich area for future investigation.

  4. Computational studies of experimentally observed structures of sulfur on metal surfaces

    Alfonso, Dominic

    2011-09-01

    First-principles electronic structure calculations were carried out to examine the experimentally observed structures of sulfur on close packed surfaces of a number of important metals - Ag(111), Cu(111), Ni(111), Pt(111), Rh(111), Re(0001) and Ru(0001). At low coverages ({le} 1/3 ML), the prediction is consistent with the typical pattern of preferred sulfur occupancy of threefold hollow sites, notably the fcc site on the (111) surfaces and the hcp site on the (0001) surfaces. Theoretical confirmation for the existence of pure sulfur overlayer phases on Pt(111), Rh(111), Re(0001) and Ru(0001) at higher coverages (> 1/3 ML) was provided. For the ({radical}7 x {radical}7) phase seen on Ag(111), the most preferred structure identified for adsorbed S trimer consists of an S atom on the top site bonded to two S atoms situated on the nearest neighbor off-bridge site positions. Among the different densely packed mixed sulfur-metal overlayer models suggested for the ({radical}7 x {radical}7) phase on Cu(111), the structure which consists of metal and S atoms in a hexagonal-like arrangement on the top substrate was found to be the most energetically favorable. For the (5{radical}3 x 2) phase on Ni(111), the calculations confirm the existence of clock-reconstructed top layer metal atoms onto which sulfur atoms are adsorbed.

  5. Resistive interchange mode destabilized by helically trapped energetic ions and its effects on energetic ions and bulk plasmas

    Du, X.D.; Toi, K.; Osakabe, M.

    2014-10-01

    A resistive interchange mode with bursting behavior and rapid frequency chirping in the range less than 10 kHz is observed for the first time in the magnetic hill region of net current-free, low beta LHD (Large Helical Device) plasmas during high power injection of perpendicular neutral beams. The mode resonates with the precession motion of helically trapped energetic beam ions, following the resonant condition. The radial mode structure is found to be very similar to that of usual pressure-driven interchange mode, of which radial displacement eigenfunction has an even function around the rational surface. This beam driven mode is excited when the beta value of helically trapped energetic ions exceed a certain threshold. The radial transport of helically trapped energetic ions induced by the mode transiently generates significant radial electric field near the plasma peripheral region. Thus generated radial electric field clearly suppresses micro turbulence and improves bulk plasma confinement, suggesting strong flow shear generation. (author)

  6. The GRETA project: the contribution of near-surface geothermal energy for the energetic self-sufficiency of Alpine regions

    Alessandro Casasso

    2017-03-01

    Full Text Available The Alpine regions are deeply involved in the challenge set by climate change, which is a threat for their environment and for important economic activities such as tourism. The heating and cooling of buildings account for a major share of the total primary energy consumption in Europe, and hence the energy policies should focus on this sector to achieve the greenhouse gas reduction targets set by international agreements. Geothermal heat pump is one of the least carbon-intensive technologies for the heating and cooling of buildings. It exploits the heat stored within the ground, a local renewable energy source which is widely available across the Alpine territory. Nevertheless, it has been little considered by European policies and cooperation projects. GRETA (near-surface Geothermal REsources in the Territory of the Alpine space is a cooperation project funded by the EU INTERREG-Alpine Space program, aiming at demonstrating the potential of shallow geothermal energy and to foster its integration into energy planning instruments. It started in December 2015 and will last three years, involving 12 partners from Italy, France, Switzerland, Germany, Austria, and Slovenia. In this paper, the project is presented, along with the results of the first year of work.

  7. Atomic probes of surface structure and dynamics

    Heller, E.J.; Jonsson, H.

    1992-01-01

    Progress for the period Sept. 15, 1992 to Sept. 14, 1993 is discussed. Semiclassical methods that will allow much faster and more accurate three-dimensional atom--surface scattering calculations, both elastic and inelastic, are being developed. The scattering of He atoms from buckyballs is being investigated as a test problem. Somewhat more detail is given on studies of He atom scattering from defective Pt surfaces. Molecular dynamics simulations of He + and Ar + ion sputtering of Pt surfaces are also being done. He atom scattering from Xe overlayers on metal surfaces and the thermalized dissociation of H 2 on Cu(110) are being studied. (R.W.R.) 64 refs

  8. The structure of surface texture knowledge

    Yan Wang; Scott, Paul J; Jiang Xiangqian

    2005-01-01

    This research aims to create an intelligent knowledge-based system for engineering and bio-medical engineering surface texture, which will provide expert knowledge of surface texture to link surface function, specification of micro- and nano-geometry through manufacture, and verification. The intelligent knowledge base should be capable of incorporating knowledge from multiple sources (standards, books, experts, etc), adding new knowledge from these sources and still remain a coherent reliable system. A new data model based on category theory will be adopted to construct this system

  9. Understanding the structural and energetic basis of PD-1 and monoclonal antibodies bound to PD-L1: A molecular modeling perspective.

    Shi, Danfeng; Zhou, Shuangyan; Liu, Xuewei; Zhao, Chenxi; Liu, Huanxiang; Yao, Xiaojun

    2018-03-01

    The inhibitors blocking the interaction between programmed cell death protein 1(PD-1) and programmed death-ligand 1(PD-L1) can activate the immune response of T cell and eliminate cancer cells. The crystallographic studies have provided structural insights of the interactive interfaces between PD-L1 and its protein ligands. However, the hotspot residues on PD-L1 as well as structural and energetic basis for different protein ligands still need to be further investigated. Molecular modeling methods including molecular dynamics simulation, per-residue free energy decomposition, virtual alanine scanning mutagenesis and residue-residue contact analysis were used to qualitatively and quantitatively analyze the interactions between PD-L1 and different protein ligands. The results of virtual alanine scanning mutagenesis suggest that Y56, Q66, M115, D122, Y123, R125 are the hotspot residues on PD-L1. The residue-residue contact analysis further shows that PD-1 interacts with PD-L1 mainly by F and G strands while monoclonal antibodies like avelumab and BMS-936559 mainly interact with PD-L1 by CDR2 and CDR3 loops of the heavy chain. A structurally similar β-hairpin peptide with 13 or 14 residues was extracted from each protein ligand and these β-hairpin peptides were found tightly binding to the putative hotspot residues on PD-L1. This study recognizes the hotspot residues on PD-L1 and uncovers the common structural and energetic basis of different protein ligands binding to PD-L1. These results will be valuable for the design of small molecule or peptide inhibitors targeting on PD-L1. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Coal surface structure and thermodynamics. Final report

    Larsen, J.W.; Wernett, P.C.; Glass, A.S.; Quay, D.; Roberts, J.

    1994-05-01

    Coals surfaces were studied using static surface adsorption measurements, low angle x-ray scattering (LAXS), inverse gas chromatography (IGC) and a new {sup 13}C NMR relaxation technique. A comparison of surface areas determined by hydrocarbon gas adsorption and LAXS led to the twin conclusions that the hydrocarbons had to diffuse through the solid to reach isolated pores and that the coal pores do not form interconnected networks, but are largely isolated. This conclusion was confirmed when IGC data for small hydrocarbons showed no discontinuities in their size dependence as usually observed with porous solids. IGC is capable of providing adsorption thermodynamics of gases on coal surfaces. The interactions of non-polar molecules and coal surfaces are directly proportioned to the gas molecular polarizability. For bases, the adsorption enthalpy is equal to the polarizability interaction plus the heat of hydrogen bond formation with phenol. Amphoteric molecules have more complex interactions. Mineral matter can have highly specific effects on surface interactions, but with most of the molecules studied is not an important factor.

  11. Importance of surface structure on dissolution of fluorite

    Godinho, Jose; Piazolo, Sandra; Balic Zunic, Tonci

    2014-01-01

    forming the initial surface and its inclination to the closest stable planes, which are specific for each surface orientation. During an initial dissolution regime dissolution rates decrease significantly, even though the total surface area increases. During a second dissolution regime, some surfaces...... by the relative stability of the planes and type of edges that constitute a surface needs to be considered. Significant differences between dissolution rates calculated based on surface area alone, and based on surface reactivity are expected for materials with the fluorite structure....

  12. Energetics Conditioning Facility

    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...

  13. Same but not alike: Structure, flexibility and energetics of domains in multi-domain proteins are influenced by the presence of other domains.

    Vishwanath, Sneha; de Brevern, Alexandre G; Srinivasan, Narayanaswamy

    2018-02-01

    The majority of the proteins encoded in the genomes of eukaryotes contain more than one domain. Reasons for high prevalence of multi-domain proteins in various organisms have been attributed to higher stability and functional and folding advantages over single-domain proteins. Despite these advantages, many proteins are composed of only one domain while their homologous domains are part of multi-domain proteins. In the study presented here, differences in the properties of protein domains in single-domain and multi-domain systems and their influence on functions are discussed. We studied 20 pairs of identical protein domains, which were crystallized in two forms (a) tethered to other proteins domains and (b) tethered to fewer protein domains than (a) or not tethered to any protein domain. Results suggest that tethering of domains in multi-domain proteins influences the structural, dynamic and energetic properties of the constituent protein domains. 50% of the protein domain pairs show significant structural deviations while 90% of the protein domain pairs show differences in dynamics and 12% of the residues show differences in the energetics. To gain further insights on the influence of tethering on the function of the domains, 4 pairs of homologous protein domains, where one of them is a full-length single-domain protein and the other protein domain is a part of a multi-domain protein, were studied. Analyses showed that identical and structurally equivalent functional residues show differential dynamics in homologous protein domains; though comparable dynamics between in-silico generated chimera protein and multi-domain proteins were observed. From these observations, the differences observed in the functions of homologous proteins could be attributed to the presence of tethered domain. Overall, we conclude that tethered domains in multi-domain proteins not only provide stability or folding advantages but also influence pathways resulting in differences in

  14. Hydroxyl migration disorders the surface structure of hydroxyapatite nanoparticles

    Cheng, Xiajie; Wu, Hong; Zhang, Li; Ma, Xingtao; Zhang, Xingdong; Yang, Mingli

    2017-09-01

    The surface structure of nano-hydroxyapatite (HAP) was investigated using a combined simulated annealing and molecular dynamics method. The stationary structures of nano-HAP with 4-7 nm in diameter and annealed under different temperatures were analyzed in terms of pair distribution function, structural factor, mean square displacement and atomic coordination number. The particles possess different structures from bulk crystal. A clear radial change in their atomic arrangements was noted. From core to surface the structures change from ordered to disordered. A three-shell model was proposed to describe the structure evolution of nano-HAP. Atoms in the core zone keep their arrangements as in crystal, while atoms in the surface shell are in short-range order and long-range disorder, adopting a typically amorphous structure. Atoms in the middle shell have small displacements and/or deflections but basically retain their original locations as in crystal. The disordered shell is about 1 nm in thickness, in agreement with experimental observations. The disordering mainly stems from hydroxyl migration during which hydroxyls move to the surface and bond with the exposed Ca ions, and their left vacancies bring about a rearrangement of nearby atoms. The disordering is to some extent different for particles unannealed under different temperatures, resulting from fewer number of migrated hydroxyls at lower temperatures. Particles with different sizes have similar surface structures, and their surface energy decreases with increasing size. Moreover, the surface energy is reduced by hydroxyl migration because the exposed Ca ions on the surface are ionically bonded with the migrated hydroxyls. Our calculations proposed a new structure model for nano-HAP, which indicates a surface structure with activities different from those without surface reorganization. This is particularly interesting because most bioactivities of biomaterials are dominated by their surface activity.

  15. Compression and Injection Moulding of Nano-Structured Polymer Surfaces

    Pranov, Henrik; Rasmussen, Henrik Koblitz

    2006-01-01

    In our research we investigate the non-isothermal replication of complex nano and micro surface structures in injection and compression moulding.......In our research we investigate the non-isothermal replication of complex nano and micro surface structures in injection and compression moulding....

  16. Surface modification method for reactor incore structural component

    Obata, Minoru; Sudo, Akira.

    1996-01-01

    A large number of metal or ceramic small spheres accelerated by pressurized air are collided against a surface of a reactor incore structures or a welded surface of the structural components, and then finishing is applied by polishing to form compression stresses on the surface. This can change residual stresses into compressive stress without increasing the strength of the surface. Accordingly, stress corrosion crackings of the incore structural components or welded portions thereof can be prevented thereby enabling to extend the working life of equipments. (T.M.)

  17. Characterization of technical surfaces by structure function analysis

    Kalms, Michael; Kreis, Thomas; Bergmann, Ralf B.

    2018-03-01

    The structure function is a tool for characterizing technical surfaces that exhibits a number of advantages over Fourierbased analysis methods. So it is optimally suited for analyzing the height distributions of surfaces measured by full-field non-contacting methods. The structure function is thus a useful method to extract global or local criteria like e. g. periodicities, waviness, lay, or roughness to analyze and evaluate technical surfaces. After the definition of line- and area-structure function and offering effective procedures for their calculation this paper presents examples using simulated and measured data of technical surfaces including aircraft parts.

  18. Cluster structures influenced by interaction with a surface.

    Witt, Christopher; Dieterich, Johannes M; Hartke, Bernd

    2018-05-30

    Clusters on surfaces are vitally important for nanotechnological applications. Clearly, cluster-surface interactions heavily influence the preferred cluster structures, compared to clusters in vacuum. Nevertheless, systematic explorations and an in-depth understanding of these interactions and how they determine the cluster structures are still lacking. Here we present an extension of our well-established non-deterministic global optimization package OGOLEM from isolated clusters to clusters on surfaces. Applying this approach to intentionally simple Lennard-Jones test systems, we produce a first systematic exploration that relates changes in cluster-surface interactions to resulting changes in adsorbed cluster structures.

  19. Fragmentation pathways of nanofractal structures on surfaces

    Dick, Veronika V.; Solov'yov, Ilia; Solov'yov, Andrey V.

    2011-01-01

    We present a theoretical analysis of the post-growth processes occurring in nanofractals grown on a surface. For this study we have developed a method that accounts for the internal dynamics of particles in a fractal. We demonstrate that the detachment of particles from the fractal and their diff...

  20. Self-assembled monolayer structures of hexadecylamine on Cu surfaces: density-functional theory.

    Liu, Shih-Hsien; Balankura, Tonnam; Fichthorn, Kristen A

    2016-12-07

    We used dispersion-corrected density-functional theory to probe possible structures for adsorbed layers of hexadecylamine (HDA) on Cu(100) and Cu(111). HDA forms self-assembled layers on these surfaces, analogous to alkanethiols on various metal surfaces, and it binds by donating electrons in the amine group to the Cu surface atoms, consistent with experiment. van der Waals interactions between the alkyl tails of HDA molecules are stronger than the interaction between the amine group and the Cu surfaces. Strong HDA-tail interactions lead to coverage-dependent tilting of the HDA layers, such that the tilt angle is larger for lower coverages. At full monolayer coverage, the energetically preferred binding configuration for HDA on Cu(100) is a (5 × 3) pattern - although we cannot rule out incommensurate structures - while the pattern is preferred on Cu(111). A major motivation for this study is to understand the experimentally observed capability of HDA as a capping agent for producing {100}-faceted Cu nanocrystals. Consistent with experiment, we find that HDA binds more strongly to Cu(100) than to Cu(111). This strong binding stems from the capability of HDA to form more densely packed layers on Cu(100), which leads to stronger HDA-tail interactions, as well as the stronger binding of the amine group to Cu(100). We estimate the surface energies of HDA-covered Cu(100) and Cu(111) surfaces and find that these surfaces are nearly isoenergetic. By drawing analogies to previous theoretical work, it seems likely that HDA-covered Cu nanocrystals could have kinetic shapes that primarily express {100} facets, as is seen experimentally.

  1. Electronic structure of incident carbon ions on a graphite surface

    Kiuchi, Masato; Takeuchi, Takae; Yamamoto, Masao.

    1997-01-01

    The electronic structure of an incident carbon ion on a graphite surface is discussed on the basis of ab initio molecular orbital calculations. A carbon cation forms a covalent bond with the graphite, and a carbon nonion is attracted to the graphite surface through van der Waals interaction. A carbon anion has no stable state on a graphite surface. The charge effects of incident ions become clear upon detailed examination of the electronic structure. (author)

  2. Facile fabrication of superhydrophobic surfaces with hierarchical structures.

    Lee, Eunyoung; Lee, Kun-Hong

    2018-03-06

    Hierarchical structures were fabricated on the surfaces of SUS304 plates using a one-step process of direct microwave irradiation under a carbon dioxide atmosphere. The surface nanostructures were composed of chrome-doped hematite single crystals. Superhydrophobic surfaces with a water contact angle up to 169° were obtained by chemical modification of the hierarchical structures. The samples maintained superhydrophobicity under NaCl solution up to 2 weeks.

  3. Modulation of photonic structures by surface acoustic waves

    Mauricio M de Lima Jr; Santos, Paulo V

    2005-01-01

    This paper reviews the interaction between coherently stimulated acoustic phonons in the form of surface acoustic waves with light beams in semiconductor based photonic structures. We address the generation of surface acoustic wave modes in these structures as well as the technological aspects related to control of the propagation and spatial distribution of the acoustic fields. The microscopic mechanisms responsible for the interaction between light and surface acoustic modes in different structures are then reviewed. Particular emphasis is given to the acousto-optical interaction in semiconductor microcavities and its application in photon control. These structures exhibit high optical modulation levels under acoustic excitation and are compatible with integrated light sources and detectors

  4. LASER SURFACE CLADDING FOR STRUCTURAL REPAIR

    SANTANU PAUL

    2018-01-01

    Laser cladding is a powder deposition technique, which is used to deposit layers of clad material on a substrate to improve its surface properties. It has widespread application in the repair of dies and molds used in the automobile industry. These molds and dies are subjected to cyclic thermo-mechanical loading and therefore undergo localized damage and wear. The final clad quality and integrity is influenced by various physical phenomena, namely, melt pool morphology, microst...

  5. Surface Structure of Aerobically Oxidized Diamond Nanocrystals

    2014-10-27

    Diamond. Phys. Rev. Lett. 2000, 84, 5160−5163. (31) Ownby, P. D.; Yang, X.; Liu, J. Calculated X-Ray-Diffraction Data for Diamond Polytypes. J. Am. Ceram...Surfaces from Ab-Initio Calculations . Phys. Rev. B 1995, 51, 14669−14685. (39) Ferrari, A. C.; Robertson, J. Raman Spectroscopy of Amorphous, Nanostructured...Y.; Takami, S.; Kubo , M.; Belosludov, R. V.; Miyamoto, A.; Imamura, A.; Gamo, M. N.; Ando, T. First-Principle Study on Reactions of Diamond (100

  6. Structural and electronic properties of hydrosilylated silicon surfaces

    Baumer, A.

    2005-11-15

    The structural and electronic properties of alkyl-terminated Si surfaces prepared by thermallyinduced hydrosilylation have been studied in detail in the preceding chapters. Various surfaces have been used for the functionalization ranging from crystalline Si over amorphous hydrogenated Si to nanoscaled materials such as Si nanowires and nanoparticles. In each case, the alkyl-terminated surfaces have been compared to the native oxidized and H-terminated surfaces. (orig.)

  7. Electronic and structural properties of TiB2: Bulk, surface, and nanoscale effects

    Volonakis, George; Tsetseris, Leonidas; Logothetidis, Stergios

    2011-01-01

    Titanium diboride (TiB 2 ), is a widely used hard material that comprises graphene-like layers of B and intercalated Ti atoms. Here we report the results of extensive first-principles calculations on key properties of bulk TiB 2 , TiB 2 surfaces, and TiB 2 nanocrystals (NCs). The computational approach is first validated based on the agreement between calculated structural and electronic properties of bulk TiB 2 and available experimental and theoretical data. We then obtain the formation energies for several surface cuts and use these values to construct TiB 2 NCs based on the Wulff theorem. Finally, we demonstrate by studying the adsorption of small molecules that hydrogen and oxygen adatoms can be attached through strongly exothermic chemisorption reactions on TiB 2 surfaces. Likewise, water molecules bind on various TiB 2 surfaces and NC facets, with an energetic preference for the latter. The results are relevant to applications that depend on reactivity-related TiB 2 properties, for example resistance to corrosion and interactions with water-based solutions.

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

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

    2012-01-01

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

  9. Synthesis, structural and surface morphological characterizations of ...

    Sulfated zirconia (SZ) nanoparticles (NPs) were successfully synthesized and deposited via chemical route called sol-gel technique. The structural, morphological, and optical properties the samples were investigated by X-ray diffraction (XRD), Energy Dispersive X-ray Spectrometry (EDX), Scanning Electron Microscopy ...

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

    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

  11. Surfaces of Microparticles in Colloids: Structure and Molecular Adsorption Kinetics

    Dai, Hai-Lung

    2002-03-01

    Surfaces of micron and sub-micron size particles in liquid solution are probed by second harmonic generation (SHG) facilitated with femtosecond laser pulses. The particles probed include inorganic objects such as carbon black and color pigments, polymeric species like polystyrene beads, and biological systems such as blood cells and ecoli. In the experiments, dye molecules are first adsorbed onto the particle surface to allow generation of second harmonics upon light irradiation. Competition for adsorption between these surface dye molecules and the molecules of interest in the solution is then monitored by the SHG signal to reveal the molecular adsorption kinetics and surface structure. Specifically, surfactant adsorption on polymer surfaces, the structure of carbon black surface, and protein adsorption on biological surfaces, monitored by this technique, will be discussed.

  12. Structure of stable degeneration of K3 surfaces into pairs of rational elliptic surfaces

    Kimura, Yusuke

    2018-01-01

    F-theory/heterotic duality is formulated in the stable degeneration limit of a K3 fibration on the F-theory side. In this note, we analyze the structure of the stable degeneration limit. We discuss whether stable degeneration exists for pairs of rational elliptic surfaces. We demonstrate that, when two rational elliptic surfaces have an identical complex structure, stable degeneration always exists. We provide an equation that systematically describes the stable degeneration of a K3 surface i...

  13. Characterization of polymer surface structure and surface mechanical behaviour by sum frequency generation surface vibrational spectroscopy and atomic force microscopy

    Opdahl, Aric; Koffas, Telly S; Amitay-Sadovsky, Ella; Kim, Joonyeong; Somorjai, Gabor A

    2004-01-01

    Sum frequency generation (SFG) vibrational spectroscopy and atomic force microscopy (AFM) have been used to study polymer surface structure and surface mechanical behaviour, specifically to study the relationships between the surface properties of polymers and their bulk compositions and the environment to which the polymer is exposed. The combination of SFG surface vibrational spectroscopy and AFM has been used to study surface segregation behaviour of polyolefin blends at the polymer/air and polymer/solid interfaces. SFG surface vibrational spectroscopy and AFM experiments have also been performed to characterize the properties of polymer/liquid and polymer/polymer interfaces, focusing on hydrogel materials. A method was developed to study the surface properties of hydrogel contact lens materials at various hydration conditions. Finally, the effect of mechanical stretching on the surface composition and surface mechanical behaviour of phase-separated polyurethanes, used in biomedical implant devices, has been studied by both SFG surface vibrational spectroscopy and AFM. (topical review)

  14. Structure of stable degeneration of K3 surfaces into pairs of rational elliptic surfaces

    Kimura, Yusuke

    2018-03-01

    F-theory/heterotic duality is formulated in the stable degeneration limit of a K3 fibration on the F-theory side. In this note, we analyze the structure of the stable degeneration limit. We discuss whether stable degeneration exists for pairs of rational elliptic surfaces. We demonstrate that, when two rational elliptic surfaces have an identical complex structure, stable degeneration always exists. We provide an equation that systematically describes the stable degeneration of a K3 surface into a pair of isomorphic rational elliptic surfaces. When two rational elliptic surfaces have different complex structures, whether their sum glued along a smooth fiber admits deformation to a K3 surface can be determined by studying the structure of the K3 lattice. We investigate the lattice theoretic condition to determine whether a deformation to a K3 surface exists for pairs of extremal rational elliptic surfaces. In addition, we discuss the configurations of singular fibers under stable degeneration. The sum of two isomorphic rational elliptic surfaces glued together admits a deformation to a K3 surface, the singular fibers of which are twice that of the rational elliptic surface. For special situations, singular fibers of the resulting K3 surface collide and they are enhanced to a fiber of another type. Some K3 surfaces become attractive in these situations. We determine the complex structures and the Weierstrass forms of these attractive K3 surfaces. We also deduce the gauge groups in F-theory compactifications on these attractive K3 surfaces times a K3. E 6, E 7, E 8, SU(5), and SO(10) gauge groups arise in these compactifications.

  15. Fabrication of Au/graphene oxide/Ag sandwich structure thin film and its tunable energetics and tailorable optical properties

    Ruijin Hong; Jialin Ji; Chunxian Tao; Daohua Zhang; Dawei Zhang

    2017-01-01

    Au/graphene oxide/Ag sandwich structure thin film was fabricated. The effects of graphene oxide (GO) and bimetal on the structure and optical properties of metal silver films were investigated by X-ray diffraction (XRD), optical absorption, and Raman intensity measurements, respectively. Compared to silver thin film, Au/graphene oxide/Ag sandwich structure composite thin films were observed with wider optical absorption peak and enhanced absorption intensity. The Raman signal for Rhodamine B ...

  16. The Dynamics and Structures of Adsorbed Surfaces

    Nielsen, M; Ellenson, W. D.; McTague, J. P.

    1978-01-01

    . Elastic neutron diffraction measurements, determining the two-dimensional structural ordering of the adsorbed films, have been performed on layers of N2, Ar, H2, D2, O2, Kr, and He. Measurements on layers of larger molecules such as CD4 and ND3 have also been reported. Inelastic neutron scattering...... measurements, studying the dynamics of the adsorbed films are only possible in a few especially favourable cases such as 36Ar and D2 films, where the coherent phonon scattering cross-sections are very large. In other cases incoherent scattering from hydrogen can give information about e.g. the mobility...

  17. Engineering of the energetic structure of the anode of organic photovoltaic devices utilizing hot-wire deposited transition metal oxide layers

    Vasilopoulou, M., E-mail: mariva@imel.demokritos.gr [Institute of Nanoscience and Nanotechnology, Department of Microelectronics, National Center for Scientific Research Demokritos, POB 60228, 15310 Agia Paraskevi, Attiki (Greece); Stathopoulos, N.A.; Savaidis, S.A. [Department of Electronics, Technological and Educational Institute (TEI) of Piraeus, Petrou Ralli & Thivon, 12244 Aegaleo (Greece); Kostis, I. [Institute of Nanoscience and Nanotechnology, Department of Microelectronics, National Center for Scientific Research Demokritos, POB 60228, 15310 Agia Paraskevi, Attiki (Greece); Department of Electronics, Technological and Educational Institute (TEI) of Piraeus, Petrou Ralli & Thivon, 12244 Aegaleo (Greece); Papadimitropoulos, G. [Institute of Nanoscience and Nanotechnology, Department of Microelectronics, National Center for Scientific Research Demokritos, POB 60228, 15310 Agia Paraskevi, Attiki (Greece); Davazoglou, D., E-mail: d.davazoglou@imel.demokritos.gr [Institute of Nanoscience and Nanotechnology, Department of Microelectronics, National Center for Scientific Research Demokritos, POB 60228, 15310 Agia Paraskevi, Attiki (Greece)

    2015-09-30

    Graphical abstract: In this work we perform successful engineering of the anode of organic photovoltaics based on poly(3-hexylthiophene):[6,6]-phenyl butyric acid methyl ester blends by using metal oxide transport layers exhibiting shallow gap states which act as a barrier-free path for hole transport toward the anode. - Highlights: • Interface engineering of the anode. • Organic photovoltaics (OPVs). • Shallow gap states. • Barrier-free hole transport. • Design rules for interface engineering in OPVs. - Abstract: In this work we use hydrogen deposited molybdenum and tungsten oxides (chemically described as H:MO{sub x}x ≤ 3 where M = Mo or W) to control the energetics at the anode of bulk heterojunction (BHJ) organic photovoltaics (OPVs) based on poly(3-hexylthiophene):[6,6]-phenyl butyric acid methyl ester (P3HT:PC{sub 71}BM) blends. Significantly improved current densities and open circuit voltages were achieved as a result of improved hole transport from the P3HT highest occupied molecular orbital (HOMO) toward indium tin oxide (ITO) anode. This was attributed to the formation of shallow gap states in these oxides which are located just below the Fermi level and above the polymer HOMO and thus may act as a barrier-free path for the extraction of holes. Consequently, these states can be used for controlling the energetic structure of the anode of OPVs. By using ultraviolet photoelectron spectroscopy it was found that dependent on the deposition conditions these gap states and work function of the metal oxides may be tailored to contribute to the precise alignment of the HOMO of the organic semiconductor (OSC) with the Fermi level of the anode electrode resulting in further enhancement of the device performance.

  18. Surface structure analysis by means of Rutherford scattering: methods to study surface relaxation

    Turkenburg, W.C.; Soszka, W.; Saris, F.W.; Kersten, H.H.; Colenbrander, B.G.

    1976-01-01

    The use of Rutherford backscattering for structural analysis of single crystal surfaces is reviewed, and a new method is introduced. With this method, which makes use of the channeling and blocking phenomenon of light ions of medium energy, surface atoms can be located with a precision of 0.02 A. This is demonstrated in a measurement of surface relaxation for the Cu(110) surface. (Auth.)

  19. Structure sensitivity of CO dissociation on Rh surfaces

    Mavrikakis, Manos; Baumer, M.; Freund, H.J.

    2002-01-01

    than the flat surface, but the effect is considerably weaker than the effect of surface structure on the dissociation barrier. Our findings are compared with available experimental data, and the consequences for CO activation in methanation and Fischer-Tropsch reactions are discussed.......Using periodic self-consistent density functional calculations it is shown that the barrier for CO dissociation is similar to120 kJ/mol lower on the stepped Rh(211) surface than on the close-packed Rh(111) surface. The stepped surface binds molecular CO and the dissociation products more strongly...

  20. Molecular dynamics simulations to examine structure, energetics, and evaporation/condensation dynamics in small charged clusters of water or methanol containing a single monatomic ion.

    Daub, Christopher D; Cann, Natalie M

    2012-11-01

    We study small clusters of water or methanol containing a single Ca(2+), Na(+), or Cl(-) ion with classical molecular dynamics simulations, using models that incorporate polarizability via the Drude oscillator framework. Evaporation and condensation of solvent from these clusters is examined in two systems, (1) for isolated clusters initially prepared at different temperatures and (2) those with a surrounding inert (Ar) gas of varying temperature. We examine these clusters over a range of sizes, from almost bare ions up to 40 solvent molecules. We report data on the evaporation and condensation of solvent from the clusters and argue that the observed temperature dependence of evaporation in the smallest clusters demonstrates that the presence of heated gas alone cannot, in most cases, solely account for bare ion production in electrospray ionization (ESI), neglecting the key contribution of the electric field. We also present our findings on the structure and energetics of the clusters as a function of size. Our data agree well with the abundant literature on hydrated ion clusters and offer some novel insight into the structure of methanol and ion clusters, especially those with a Cl(-) anion, where we observe the presence of chain-like structures of methanol molecules. Finally, we provide some data on the reparameterizations necessary to simulate ions in methanol using the separately developed Drude oscillator models for methanol and for ions in water.

  1. Structural, electronic and magnetic properties of Mn{sub 3}N{sub 2}(0 0 1) surfaces

    Guerrero-Sánchez, J., E-mail: guerrero@ifuap.buap.mx [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States); Benemérita Universidad Autónoma de Puebla, Instituto de Física “Ing Luis Rivera Terrazas”, Apartado Postal J-48, Puebla 72570 (Mexico); Mandru, Andrada-Oana; Wang, Kangkang [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States); Takeuchi, Noboru [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States); Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada, Baja California, Codigo Postal 22800 (Mexico); Cocoletzi, Gregorio H. [Benemérita Universidad Autónoma de Puebla, Instituto de Física “Ing Luis Rivera Terrazas”, Apartado Postal J-48, Puebla 72570 (Mexico); Smith, Arthur R. [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States)

    2015-11-15

    Graphical abstract: - Abstract: Spin-polarized first-principles total energy calculations have been performed to study the structural, electronic and magnetic properties of Mn{sub 3}N{sub 2}(0 0 1) surfaces. It is found that three surface terminations are energetically stable, in agreement with previous scanning tunneling microscopy experiments that have found three different electronic contrasts in their images. It is also found that in all three cases, the topmost layer has a MnN stoichiometry. Density of states calculations show a metallic behavior for all the stable structures with the most important contribution close to the Fermi level coming from the Mn-d orbitals. Our Tersoff–Hamann scanning tunneling microscopy simulations are in good agreement with previous experimental results.

  2. Surface structure investigations using noncontact atomic force microscopy

    Kolodziej, J.J.; Such, B.; Goryl, M.; Krok, F.; Piatkowski, P.; Szymonski, M.

    2006-01-01

    Surfaces of several A III B V compound semiconductors (InSb, GaAs, InP, InAs) of the (0 0 1) orientation have been studied with noncontact atomic force microscopy (NC-AFM). Obtained atomically resolved patterns have been compared with structural models available in the literature. It is shown that NC-AFM is an efficient tool for imaging complex surface structures in real space. It is also demonstrated that the recent structural models of III-V compound surfaces provide a sound base for interpretation of majority of features present in recorded patterns. However, there are also many new findings revealed by the NC-AFM method that is still new experimental technique in the context of surface structure determination

  3. Surface structure of polymer Gels and emerging functions

    Kobiki, Y

    1999-01-01

    We report the surface structure of polymer gels on a submicrometer scale during the volume phase transition. Sponge-like domains with a mesoscopic scale were directly observed in water by using at atomic force microscope (AFM). The surface structure characterized by the domains is discussed in terms of the root-mean-square roughness and the auto-correlation function, which were calculated from the AFM images. In order to demonstrate the role of surface structure in determining the macroscopic properties of film-like poly (N-isopropylacrylamide: NIPA) gels. It was found that the temperature dependence, as well as the absolute values of the static contact angle, were strongly dependent on the bulk network inhomogeneities. The relation between the mesoscopic structure and the macroscopic properties is qualitatively discussed in terms of not only the changes in the chemical, but also in the physical, surface properties of the NIPA gels in response to a temperature change.

  4. Electronic structure of disordered alloys, surfaces and interfaces

    Turek, Ilja; Kudrnovský, Josef; Šob, Mojmír; Weinberger, Peter

    1997-01-01

    At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu­ microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela­ tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand­ ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul­ tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use ...

  5. Domain Structures in Nematic Liquid Crystals on a Polycarbonate Surface

    Vasily F. Shabanov

    2013-08-01

    Full Text Available Alignment of nematic liquid crystals on polycarbonate films obtained with the use of solvents with different solvations is studied. Domain structures occurring during the growth on the polymer surface against the background of the initial thread-like or schlieren texture are demonstrated. It is established by optical methods that the domains are stable formations visualizing the polymer surface structures. In nematic droplets, the temperature-induced transition from the domain structure with two extinction bands to the structure with four bands is observed. This transition is shown to be caused by reorientation of the nematic director in the liquid crystal volume from the planar alignment to the homeotropic state with the pronounced radial configuration of nematic molecules on the surface. The observed textures are compared with different combinations of the volume LC orientations and the radial distribution of the director field and the disclination lines at the polycarbonate surface.

  6. Ion track membranes providing heat pipe surfaces with capillary structures

    Akapiev, G.N.; Dmitriev, S.N.; Erler, B.; Shirkova, V.V.; Schulz, A.; Pietsch, H.

    2003-01-01

    The microgalvanic method for metal filling of etched ion tracks in organic foils is of particular interest for the fabrication of microsized structures. Microstructures like copper whiskers with a high aspect ratio produced in ion track membranes are suitable for the generation of high-performance heat transfer surfaces. A surface with good heat transfer characteristics is defined as a surface on which a small temperature difference causes a large heat transfer from the surface material to the liquid. It is well-known that a porous surface layer transfers to an evaporating liquid a given quantity of heat at a smaller temperature difference than does a usual smooth surface. Copper whiskers with high aspect ratio and a density 10 5 per cm 2 form such a porous structure, which produces strong capillary forces and therefore a maximum of heat transfer coefficients

  7. Fabrication of Au/graphene oxide/Ag sandwich structure thin film and its tunable energetics and tailorable optical properties

    Ruijin Hong

    2017-01-01

    Full Text Available Au/graphene oxide/Ag sandwich structure thin film was fabricated. The effects of graphene oxide (GO and bimetal on the structure and optical properties of metal silver films were investigated by X-ray diffraction (XRD, optical absorption, and Raman intensity measurements, respectively. Compared to silver thin film, Au/graphene oxide/Ag sandwich structure composite thin films were observed with wider optical absorption peak and enhanced absorption intensity. The Raman signal for Rhodamine B molecules based on the Au/graphene oxide/Ag sandwich nanostructure substrate were obviously enhanced due to the bimetal layer and GO layer with tunable absorption intensity and fluorescence quenching effects.

  8. Effects of chlorine and oxygen coverage on the structure of the Au(111) surface

    Baker, Thomas A.; Friend, Cynthia M.; Kaxiras, Efthimios

    2009-01-01

    We investigate the effects of Cl and O coverage on the atomic structure of the Au(111) surface using density functional theory calculations. We find that the release and incorporation of gold atoms in the adsorbate layer becomes energetically favorable only at high coverages of either O or Cl (>0.66 ML (monolayer) for O and >0.33 ML for Cl), whereas adsorption without the incorporation of gold is favorable at lower coverages. The bonding between the adsorbate and gold substrate changes significantly with coverage, becoming more covalent (less ionic) at higher Cl and O coverage. This is based on the fact that at higher coverages there is less ionic charge transfer to the adsorbate, while the electron density in the region between the adsorbate and a surface gold atom is increased. Our results illustrate that the O and Cl coverage on Au(111) can dramatically affect its structure and bonding, which are important features in any application of gold involving these adsorbates.

  9. A Surface Modeling Paradigm for Electromagnetic Applications in Aerospace Structures

    Jha, RM; Bokhari, SA; Sudhakar, V; Mahapatra, PR

    1989-01-01

    A systematic approach has been developed to model the surfaces encountered in aerospace engineering for EM applications. The basis of this modeling is the quadric canonical shapes which are the coordinate surfaces of the Eisenhart Coordinate systems. The building blocks are visualized as sections of quadric cylinders and surfaces of revolution. These truncated quadrics can successfully model realistic aerospace structures which are termed a s hybrid quadrics, of which the satellite launch veh...

  10. Theoretical studies of structural and electronic properties of overlayers on semiconductor surfaces

    Cakmak, M.

    1999-06-01

    In this thesis we report the results of ab initio density functional calculations of equilibrium atomic geometry, electronic states and chemical bonding for the adsorption of elemental S and H 2 S on chosen semiconductor surfaces. The results are in good agreement with the available experimental results and indicate the need for further experimental work. In Chapter 2 of this thesis, I describe the formalism of the ab initio pseudopotential theory and the computational procedures which are used in this thesis. In the following chapter, a few experimental techniques are discussed, which we subsequently use their results to compare with our theoretical calculated results. In Chapter 4 the passivation of S on InP(110) is investigated. Two sets of geometries are used; non-reacted geometries and reacted geometries. For non-reacted full-monolayer coverage, the epitaxially continued layer structure is found to be the most energetically favourable and it exhibits a good semiconducting nature. For an ordered reacted model with the adsorbate S atoms exchanged with their neighbouring P atoms, the average vertical distance between the top two layers is in agreement with x-ray standing wave analysis, but is characterized by a small band gap. In Chapter 5 adsorption of the H 2 S molecule on the InP(110), GaAs(110) and GaP(110) surfaces is investigated within a dissociative adsorption model. In general the adsorption of H 2 S on the three semiconductors shows similar behaviour. In Chapter 6 the adsorption of elemental S on Si(001) is investigated using three adsorption models; hemisulfide-(2 x 1) structure, monosulfide-(1 x 1) structure, and disulfide-(1 x 1) structure. An analysis of the surface free energy suggests that the monosulfide structure is more stable than the hemisulfide and disulfide structures. This result is also used to investigate the adsorption of elemental S on the Ge(001) surface. In Chapter 7, the adsorption of the H 2 S molecule on the Si(001) and Ge(001

  11. Surface electron structure of short-period semiconductor superlattice

    Bartos, I.; Czech Academy Science, Prague,; Strasser, T.; Schattke, W.

    2004-01-01

    Full text: Semiconductor superlattices represent man-made crystals with unique physical properties. By means of the directed layer-by-layer molecular epitaxy growth their electric properties can be tailored (band structure engineering). Longer translational periodicity in the growth direction is responsible for opening of new electron energy gaps (minigaps) with surface states and resonances localized at superlattice surfaces. Similarly as for the electron structure of the bulk, a procedure enabling to modify the surface electron structure of superlattices is desirable. Short-period superlattice (GaAs) 2 (AlAs) 2 with unreconstructed (100) surface is investigated in detail. Theoretical description in terms of full eigenfunctions of individual components has to be used. The changes of electron surface state energies governed by the termination of a periodic crystalline potential, predicted on simple models, are confirmed for this system. Large surface state shifts are found in the lowest minigap of the superlattice when this is terminated in four different topmost layer configurations. The changes should be observable in angle resolved photoelectron spectroscopy as demonstrated in calculations based on the one step model of photoemission. Surface state in the center of the two dimensional Brillouin zone moves from the bottom of the minigap (for the superlattice terminated by two bilayers of GaAs) to its top (for the superlattice terminated by two bilayers of AlAs) where it becomes a resonance. No surface state/resonance is found for a termination with one bilayer of AlAs. The surface state bands behave similarly in the corresponding gaps of the k-resolved section of the electron band structure. The molecular beam epitaxy, which enables to terminate the superlattice growth with atomic layer precision, provides a way of tuning the superlattice surface electron structure by purely geometrical means. The work was supported by the Grant Agency of the Academy of Sciences

  12. 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

    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.

  13. 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

    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.

  14. Bionic Duplication of Fresh Navodon septentrionalis Fish Surface Structures

    Bing Qu

    2011-01-01

    Full Text Available Biomimetic superhydrophobic surface was fabricated by replicating topography of the fresh fish skin surface of Navodon septentrionalis with polydimethylsiloxane (PDMS elastomer. A two-step replicating method was developed to make the surface structure of the fresh fish skin be replicated with high fidelity. After duplication, it was found that the static contact angle of the replica was as large as 173°. Theoretic analysis based on Young's and Cassie-Baxter (C-B model was performed to explain the relationship between structure and hydrophobicity.

  15. Solving complex and disordered surface structures with electron diffraction

    Van Hove, M.A.

    1987-10-01

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

  16. Influence of the atomic structure of crystal surfaces on the surface diffusion in medium temperature range

    Cousty, J.P.

    1981-12-01

    In this work, we have studied the influence of atomic structure of crystal surface on surface self-diffusion in the medium temperature range. Two ways are followed. First, we have measured, using a radiotracer method, the self-diffusion coefficient at 820 K (0.6 T melting) on copper surfaces both the structure and the cleanliness of which were stable during the experiment. We have shown that the interaction between mobile surface defects and steps can be studied through measurements of the anisotropy of surface self diffusion. Second, the behavior of an adatom and a surface vacancy is simulated via a molecular dynamics method, on several surfaces of a Lennard Jones crystal. An inventory of possible migration mechanisms of these surface defects has been drawn between 0.35 and 0.45 Tsub(m). The results obtained with both the methods point out the influence of the surface atomic structure in surface self-diffusion in the medium temperature range [fr

  17. Color effects from scattering on random surface structures in dielectrics

    Clausen, Jeppe; Christiansen, Alexander B; Garnæs, Jørgen

    2012-01-01

    We show that cheap large area color filters, based on surface scattering, can be fabricated in dielectric materials by replication of random structures in silicon. The specular transmittance of three different types of structures, corresponding to three different colors, have been characterized...

  18. Surface morphology and electronic structure of Ni/Ag(100)

    Hite, D. A.; Kizilkaya, O.; Sprunger, P. T.; Howard, M. M.; Ventrice, C. A. Jr.; Geisler, H.; Zehner, D. M.

    2000-01-01

    The growth morphology and electronic structure of Ni on Ag(100) has been studied with scanning tunneling microscopy (STM) and synchrotron based angle resolved photoemission spectroscopy. At deposition temperatures at or below 300 K, STM reveals Ni cluster growth on the surface along with some subsurface growth. Upon annealing to 420 K, virtually all Ni segregates into the subsurface region forming embedded nanoclusters. The electronic structure of Ni d bands in the unannealed surface shows dispersion only perpendicular to the surface whereas the annealed surface has Ni d bands that exhibit a three-dimensional-like structure. This is a result of the increased Ni d-Ag sp hybridization bonding and increased coordination of the embedded Ni nanoclusters. (c) 2000 American Vacuum Society

  19. Surface forces between rough and topographically structured interfaces

    Thormann, Esben

    2017-01-01

    Within colloidal science, direct or indirect measurements of surface forces represent an important tool for developing a fundamental understanding of colloidal systems, as well as for predictions of the stability of colloidal suspensions. While the general understanding of colloidal interactions...... and manufactured materials, which possess topographical variations. Further, with technological advances in nanotechnology, fabrication of nano- or micro-structured surfaces has become increasingly important for many applications, which calls for a better understanding of the effect of surface topography...... on the interaction between interfaces. This paper presents a review of the current state of understanding of the effect of surface roughness on DLVO forces, as well as on the interactions between topographically structured hydrophobic surfaces in water. While the first case is a natural choice because it represents...

  20. Structure of adsorbed monolayers. The surface chemical bond

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

    1984-06-01

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

  1. Sliding surface searching method for slopes containing a potential weak structural surface

    Aijun Yao

    2014-06-01

    Full Text Available Weak structural surface is one of the key factors controlling the stability of slopes. The stability of rock slopes is in general concerned with set of discontinuities. However, in soft rocks, failure can occur along surfaces approaching to a circular failure surface. To better understand the position of potential sliding surface, a new method called simplex-finite stochastic tracking method is proposed. This method basically divides sliding surface into two parts: one is described by smooth curve obtained by random searching, the other one is polyline formed by the weak structural surface. Single or multiple sliding surfaces can be considered, and consequently several types of combined sliding surfaces can be simulated. The paper will adopt the arc-polyline to simulate potential sliding surface and analyze the searching process of sliding surface. Accordingly, software for slope stability analysis using this method was developed and applied in real cases. The results show that, using simplex-finite stochastic tracking method, it is possible to locate the position of a potential sliding surface in the slope.

  2. Scale-adaptive surface modeling of vascular structures

    Ma Xin

    2010-11-01

    Full Text Available Abstract Background The effective geometric modeling of vascular structures is crucial for diagnosis, therapy planning and medical education. These applications require good balance with respect to surface smoothness, surface accuracy, triangle quality and surface size. Methods Our method first extracts the vascular boundary voxels from the segmentation result, and utilizes these voxels to build a three-dimensional (3D point cloud whose normal vectors are estimated via covariance analysis. Then a 3D implicit indicator function is computed from the oriented 3D point cloud by solving a Poisson equation. Finally the vessel surface is generated by a proposed adaptive polygonization algorithm for explicit 3D visualization. Results Experiments carried out on several typical vascular structures demonstrate that the presented method yields both a smooth morphologically correct and a topologically preserved two-manifold surface, which is scale-adaptive to the local curvature of the surface. Furthermore, the presented method produces fewer and better-shaped triangles with satisfactory surface quality and accuracy. Conclusions Compared to other state-of-the-art approaches, our method reaches good balance in terms of smoothness, accuracy, triangle quality and surface size. The vessel surfaces produced by our method are suitable for applications such as computational fluid dynamics simulations and real-time virtual interventional surgery.

  3. Atomic structure of the SbCu surface alloy: A surface X-ray diffraction study

    Meunier, I.; Gay, J.M.; Lapena, L.

    1999-01-01

    The dissolution at 400 degrees C of an antimony layer deposited at room temperature on a Cu(111) substrate leads to a surface alloy with a p(root 3x root 3)R 30 degrees x 30 degrees superstructure and a Sb composition of 1/3.We present here a structural study of this Sb-Cu compound by surface X...

  4. Superhydrophobicity of biological and technical surfaces under moisture condensation: stability in relation to surface structure.

    Mockenhaupt, Bernd; Ensikat, Hans-Jürgen; Spaeth, Manuel; Barthlott, Wilhelm

    2008-12-02

    The stability of superhydrophobic properties of eight plants and four technical surfaces in respect to water condensation has been compared. Contact and sliding angles were measured after application of water drops of ambient temperature (20 degrees C) onto cooled surfaces. Water evaporating from the drops condensed, due to the temperature difference between the drops and the surface, on the cooled samples, forming "satellite droplets" in the vicinity of the drops. Surface cooling to 15, 10, and 5 degrees C showed a gradual decrease of superhydrophobicity. The decrease was dependent on the specific surface architecture of the sample. The least decrease was found on hierarchically structured surfaces with a combination of a coarse microstructure and submicrometer-sized structures, similar to that of the Lotus leaf. Control experiments with glycerol droplets, which show no evaporation, and thus no condensation, were carried out to verify that the effects with water were caused by condensation from the drop (secondary condensation). Furthermore, the superhydrophobic properties after condensation on cooled surfaces from a humid environment for 10 min were examined. After this period, the surfaces were covered with spherical water droplets, but most samples retained their superhydrophobicity. Again, the best stability of the water-repellent properties was found on hierarchically structured surfaces similar to that of the Lotus leaf.

  5. SurfCut: Surfaces of Minimal Paths From Topological Structures

    Algarni, Marei Saeed Mohammed

    2018-03-05

    We present SurfCut, an algorithm for extracting a smooth, simple surface with an unknown 3D curve boundary from a noisy image and a seed point. Our method is built on the novel observation that certain ridge curves of a function defined on a front propagated using the Fast Marching algorithm lie on the surface. Our method extracts and cuts these ridges to form the surface boundary. Our surface extraction algorithm is built on the novel observation that the surface lies in a valley of the distance from Fast Marching. We show that the resulting surface is a collection of minimal paths. Using the framework of cubical complexes and Morse theory, we design algorithms to extract these critical structures robustly. Experiments on three 3D datasets show the robustness of our method, and that it achieves higher accuracy with lower computational cost than state-of-the-art.

  6. SurfCut: Surfaces of Minimal Paths From Topological Structures

    Algarni, Marei Saeed Mohammed

    2017-04-30

    We present SurfCut, an algorithm for extracting a smooth, simple surface with an unknown 3D curve boundary from a noisy 3D image and a seed point. Our method is built on the novel observation that certain ridge curves of a function defined on a front propagated using the Fast Marching algorithm lie on the surface. Our method extracts and cuts these ridges to form the surface boundary. Our surface extraction algorithm is built on the novel observation that the surface lies in a valley of the distance from Fast Marching. We show that the resulting surface is a collection of minimal paths. Using the framework of cubical complexes and Morse theory, we design algorithms to extract these critical structures robustly. Experiments on three 3D datasets show the robustness of our method, and that it achieves higher accuracy with lower computational cost than state-of-the-art.

  7. SurfCut: Surfaces of Minimal Paths From Topological Structures

    Algarni, Marei Saeed Mohammed; Sundaramoorthi, Ganesh

    2018-01-01

    We present SurfCut, an algorithm for extracting a smooth, simple surface with an unknown 3D curve boundary from a noisy image and a seed point. Our method is built on the novel observation that certain ridge curves of a function defined on a front propagated using the Fast Marching algorithm lie on the surface. Our method extracts and cuts these ridges to form the surface boundary. Our surface extraction algorithm is built on the novel observation that the surface lies in a valley of the distance from Fast Marching. We show that the resulting surface is a collection of minimal paths. Using the framework of cubical complexes and Morse theory, we design algorithms to extract these critical structures robustly. Experiments on three 3D datasets show the robustness of our method, and that it achieves higher accuracy with lower computational cost than state-of-the-art.

  8. Understanding surface structure and chemistry of single crystal lanthanum aluminate

    Pramana, Stevin S.

    2017-03-02

    The surface crystallography and chemistry of a LaAlO3 single crystal, a material mainly used as a substrate to deposit technologically important thin films (e.g. for superconducting and magnetic devices), was analysed using surface X-ray diffraction and low energy ion scattering spectroscopy. The surface was determined to be terminated by Al-O species, and was significantly different from the idealised bulk structure. Termination reversal was not observed at higher temperature (600 °C) and chamber pressure of 10−10 Torr, but rather an increased Al-O occupancy occurred, which was accompanied by a larger outwards relaxation of Al from the bulk positions. Changing the oxygen pressure to 10−6 Torr enriched the Al site occupancy fraction at the outermost surface from 0.245(10) to 0.325(9). In contrast the LaO, which is located at the next sub-surface atomic layer, showed no chemical enrichment and the structural relaxation was lower than for the top AlO2 layer. Knowledge of the surface structure will aid the understanding of how and which type of interface will be formed when LaAlO3 is used as a substrate as a function of temperature and pressure, and so lead to improved design of device structures.

  9. On the structure and surface chemical composition of indium-tin oxide films prepared by long-throw magnetron sputtering

    Chuang, M.J.; Huang, H.F.; Wen, C.H.; Chu, A.K.

    2010-01-01

    Structures and surface chemical composition of indium tin oxide (ITO) thin films prepared by long-throw radio-frequency magnetron sputtering technique have been investigated. The ITO films were deposited on glass substrates using a 20 cm target-to-substrate distance in a pure argon sputtering environment. X-ray diffraction results showed that an increase in substrate temperature resulted in ITO structure evolution from amorphous to polycrystalline. Field-emission scanning electron microscopy micrographs suggested that the ITO films were free of bombardment of energetic particles since the microstructures of the films exhibited a smaller grain size and no sub-grain boundary could be observed. The surface composition of the ITO films was characterized by X-ray photoelectron spectroscopy (XPS). Oxygen atoms in both amorphous and crystalline ITO structures were observed from O 1 s XPS spectra. However, the peak of the oxygen atoms in amorphous ITO phase could only be found in samples prepared at low substrate temperatures. Its relative peak area decreased drastically when substrate temperatures were larger than 200 o C. In addition, a composition analysis from the XPS results revealed that the films deposited at low substrate temperatures contained high concentration of oxygen at the film surfaces. The oxygen-rich surfaces can be attributed to hydrolysis reactions of indium oxides, especially when large amount of the amorphous ITO were developed near the film surfaces.

  10. First-principles study of native defects in bulk Sm2CuO4 and its (001) surface structure

    Zheng, Fubao; Zhang, Qinfang; Meng, Qiangqiang; Wang, Baolin; Song, Fengqi; Yunoki, Seiji; Wang, Guanghou

    2018-04-01

    Using the first-principles calculations based on the density functional theory, we have studied the bulk defect formation and surface structures of Sm2CuO4. To ensure the accuracy of calculations, the spin order of Cu atoms is rechecked and it is the well-known nearest-neighbor antiferromagnetic ground state, which can be attributed to the hole-mediated superexchange through the strong pdσ hybridization interaction between Cu dx2-y2 electron and the neighboring oxygen px (or py) electron. Under each present experimental condition, the Sm vacancy has a very high formation energy and is unlikely to be stable. The Cu vacancy is a shallow acceptor, which is preferred under O-rich conditions, whereas the O vacancy is a donor and energetically favorable under O-poor conditions. To construct its (001) surface structure, CuOO, CuO, and Cu terminated surfaces are found to be most favorable under different experimental conditions. The stable surface structures are always accompanied by significant surface atomic reconstructions and electron charge redistribution, which are intimately correlated to each other.

  11. Structural and Chemical Properties of the Nitrogen-Rich Energetic Material Triaminoguanidinium 1-methyl-5-nitriminotetrazolate under Pressure

    2012-08-01

    ABSTRACT 16. SECURITY CLASSIFICATION OF: The structural and chemical properties of the bi-molecular, hydrogen-bonded, nitrogen-rich ener- getic...School Apprenticeship Program (ARO-HSAP), and the Depart- ment of Energy National Nuclear Security Administration (Carnegie/DOE Alliance Center; DE-FC52...B. J. Baer, H. Cynn, W. J. Evans, V. Iota , and C. S. Yoo, Phys. Rev. B 76(1), 014113 (2007). 9T. M. Klapötke, J. Stierstorfer, and A. U. Wallek, Chem

  12. Determination of spectral, structural and energetic properties of small lithium clusters, within the density functional theory formalism

    Gardet, G.

    1995-01-01

    A systematic study of small lithium clusters (with size less than 19), within the Density Functional Theory (DFT) formalism is presented. We examine structural properties of the so called local level of approximation. For clusters with size smaller than 8, the conformations are well known from ab initio calculations and are found here at much lower computational cost, with only small differences. For bigger clusters, two growth pattern have been used, based upon the increase of the number of pentagonal subunits in the clusters by absorption of one or two Li atoms. Several new stable structures are proposed. Then DFT gradient-corrected functionals have been used for relative stability determination of these clusters. Ionisation potentials and binding energies are also investigated in regard to clusters size and geometry. Calculations of excited states of lithium clusters (with size less than 9) have been performed within two different approaches. Using a set of Kohn-Sham orbitals to construct wave functions, oscillator strengths calculation of the electric dipole transitions is performed. Transition energies, oscillator strengths and optical absorption presented here are generally in reasonable agreement with the experimental data and the Configuration Interaction calculations. (author)

  13. The structure and energetic of AlAsn (n = 1-15) clusters: A first-principles study

    Guo Ling

    2010-01-01

    Geometric structures of AlAs n (n = 1-15) clusters are reported. The binding energy, dissociation energy, stability of these clusters are studied with the three-parameter hybrid generalized gradient approximation (GGA) due to Becke-Lee-Yang-Parr (B3LYP). Ionization potentials, electron affinities, hardness, and static polarizabilities are calculated for the ground-state structures within the same method. The growth pattern for AlAs n (n = 6-15) clusters is Al-substituted pure As n+1 clusters and it keeps the similar frameworks of the most stable As n+1 clusters (for example AlAs 6 , AlAs 7 , AlAs 9 , AlAs 14 and AlAs 15 clusters) or capping the different sides of the low-lying geometry of As n clusters (for example AlAs 8 , AlAs 10 , AlAs 11 , and AlAs 12 clusters). The Al atom prefer to occupy a peripheral position for n n (n = 1-5, 13) clusters. The odd-even oscillations from AlAs n (n = 5-15) in the dissociation energy, the second-order energy differences, the HOMO-LUMO gaps, the electron affinity, and the hardness are more pronounced. The stability analysis based on the energies clearly shows the AlAs n clusters from n = 5 with an even number of valence electrons are more stable than clusters with odd number of valence electrons.

  14. Theoretical study of the structure, energetics, and dynamics of silicon and carbon systems using tight-binding approaches

    Xu, Chunhui.

    1991-01-01

    Semiempirical interatomic potentials are developed for silicon and carbon by modeling the total energy of the system using tight-binding approaches. The parameters of the models were obtained by fitting to results from accurate first-principles Local Density Functional calculations. Applications to the computation of phonons as a function of volume for diamond-structured silicon and carbon and the thermal expansions for silicon and diamond yields results which agree well with experiment. The physical origin of the negative thermal expansion observed in silicon is explained. A tight-binding total energy model is generated capable of describing carbon systems with a variety of atomic coordinations and topologies. The model reproduces the total energy versus volume curves of various carbon polytypes as well as phonons and elastic constants of diamond and graphite. The model has also been used in the molecular-dynamics simulation of the properties of carbon clusters. The calculated ground-state geometries of small clusters (C 2 --C 10 ) correlates well with results from accurate quantum chemical calculations, and the structural trend of clusters from C 2 to C 60 are investigated. 67 refs., 19 figs

  15. Condensation and Wetting Dynamics on Micro/Nano-Structured Surfaces

    Olceroglu, Emre

    Because of their adjustable wetting characteristics, micro/nanostructured surfaces are attractive for the enhancement of phase-change heat transfer where liquid-solid-vapor interactions are important. Condensation, evaporation, and boiling processes are traditionally used in a variety of applications including water harvesting, desalination, industrial power generation, HVAC, and thermal management systems. Although they have been studied by numerous researchers, there is currently a lack of understanding of the underlying mechanisms by which structured surfaces improve heat transfer during phase-change. This PhD dissertation focuses on condensation onto engineered surfaces including fabrication aspect, the physics of phase-change, and the operational limitations of engineered surfaces. While superhydrophobic condensation has been shown to produce high heat transfer rates, several critical issues remain in the field. These include surface manufacturability, heat transfer coefficient measurement limitations at low heat fluxes, failure due to surface flooding at high supersaturations, insufficient modeling of droplet growth rates, and the inherent issues associated with maintenance of non-wetted surface structures. Each of these issues is investigated in this thesis, leading to several contributions to the field of condensation on engineered surfaces. A variety of engineered surfaces have been fabricated and characterized, including nanostructured and hierarchically-structured superhydrophobic surfaces. The Tobacco mosaic virus (TMV) is used here as a biological template for the fabrication of nickel nanostructures, which are subsequently functionalized to achieve superhydrophobicity. This technique is simple and sustainable, and requires no applied heat or external power, thus making it easily extendable to a variety of common heat transfer materials and complex geometries. To measure heat transfer rates during superhydrophobic condensation in the presence of non

  16. Structural and vibrational studies of clean and chemisorbed metal surfaces

    Jiang, Qing-Tang.

    1992-01-01

    Using Medium Energy Ion Scattering, we have studied the structural and vibrational properties of a number of clean and chemisorbed metal surfaces. The work presented in this thesis is mainly of a fundamental nature. However, it is believed that an atomistic understanding of the forces that affect surface structural and vibrational properties can have a beneficial impact on a large number of areas of applied nature. We find that the surface structure of Cu(001) follows the common trend for metal surfaces, where a small oscillatory relaxation exists beginning with a slight contraction in the top layer. In addition, the surface vibrational amplitude is enhanced (as s usually the case) by ∼80%. A detailed analysis of our data shows an unexpected anisotropy of the vibrational amplitude, such that the out-of-plane vibrational amplitude is 30% smaller than the in-plane vibrational amplitude. The unexpected results may imply a large tensile stress on Cu(001). Upon adsorption of 1/4 of a monolayer of S, a p(2 x 2)-S/Cu(001) surface is created. This submonolayer amount of S atoms makes the surface bulk-like, in which the anisotropy of the surface vibrations is removed and the first interlayer contraction is lifted. By comparing our model to earlier contradictory results on this controversial system. We find excellent agreement with a recent LEED study. The presence of 0.1 monolayer of Ca atoms on the Au(113) surface induces a drastic atomic rearrangements, in which half of the top layer Au atoms are missing and a (1 x 2) symmetry results. In addition, the first interlayer spacing of Au(113) is significantly reduced. Our results are discussed in terms of the energy balance between competing surface electronic charge densities

  17. Surface and Core Electronic Structure of Oxidized Silicon Nanocrystals

    Noor A. Nama

    2010-01-01

    Full Text Available Ab initio restricted Hartree-Fock method within the framework of large unit cell formalism is used to simulate silicon nanocrystals between 216 and 1000 atoms (1.6–2.65 nm in diameter that include Bravais and primitive cell multiples. The investigated properties include core and oxidized surface properties. Results revealed that electronic properties converge to some limit as the size of the nanocrystal increases. Increasing the size of the core of a nanocrystal resulted in an increase of the energy gap, valence band width, and cohesive energy. The lattice constant of the core and oxidized surface parts shows a decreasing trend as the nanocrystal increases in a size that converges to 5.28 Ǻ in a good agreement with the experiment. Surface and core convergence to the same lattice constant reflects good adherence of oxide layer at the surface. The core density of states shows highly degenerate states that split at the oxygenated (001-(1×1 surface due to symmetry breaking. The nanocrystal surface shows smaller gap and higher valence and conduction bands when compared to the core part, due to oxygen surface atoms and reduced structural symmetry. The smaller surface energy gap shows that energy gap of the nanocrystal is controlled by the surface part. Unlike the core part, the surface part shows a descending energy gap that proves its obedience to quantum confinement effects. Nanocrystal geometry proved to have some influence on all electronic properties including the energy gap.

  18. Crystallography and surface structure an introduction for surface scientists and nanoscientists

    Hermann, Klaus

    2017-01-01

    A valuable learning tool as well as a reference, this book provides students and researchers in surface science and nanoscience with the theoretical crystallographic foundations, which are necessary to understand local structure and symmetry of bulk crystals, including ideal and real single crystal surfaces. The author deals with the subject at an introductory level, providing numerous graphic examples to illustrate the mathematical formalism. The book brings together and logically connects many seemingly disparate structural issues and notations used frequently by surface scientists and nanoscientists. Numerous exercises of varying difficulty, ranging from simple questions to small research projects, are included to stimulate discussions about the different subjects.

  19. TED analysis of the Si(113) surface structure

    Suzuki, T.; Minoda, H.; Tanishiro, Y.; Yagi, K.

    1999-09-01

    We carried out a TED (transmission electron diffraction) analysis of the Si(113) surface structure. The TED patterns taken at room temperature showed reflections due to the 3×2 reconstructed structure. The TED pattern indicated that a glide plane parallel to the direction suggested in some models is excluded. We calculated the R-factors (reliability factors) for six surface structure models proposed previously. All structure models with energy-optimized atomic positions have large R-factors. After revision of the atomic positions, the R-factors of all the structure models decreased below 0.3, and the revised version of Dabrowski's 3×2 model has the smallest R-factor of 0.17.

  20. Optimization of some eco-energetic systems

    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)

  1. Ab initio configuration interaction study on the energetics and electronic structure of the 1-52Σ+ and 1-32Π states of CS+

    Honjou, Nobumitsu

    2006-01-01

    The energetics and electronic structure of the 1-5 2 Σ + and 1-3 2 Π states of CS + at and around the equilibrium internuclear distance R e for the CS X 1 Σ + state are studied by carrying out ab initio configuration interaction (CI) calculations. The spectroscopic constants of T e , ω e , and R e for the 1-4 2 Σ + , 1 2 Π, and 3 2 Π states are evaluated from the CI potential energy curves (PECs). The avoided crossing between the 2-3 2 Σ + PECs causes the 3 2 Σ + minimum and explains the observed high intensities for the photoionization from the CS X 1 Σ + state to both the 2-3 2 Σ + states. The avoided crossing between the 3-4 2 Σ + PECs produces the 3 2 Σ + maximum and 4 2 Σ + well minimum. The avoided crossing between the 2-3 2 Π PECs results in the 3 2 Π minimum and a small minimum spacing (0.14 eV) between the PECs

  2. First-principles calculation of structural and energetic properties for A2Ti2O7 (A = Lu, Er, Y, Gd, Sm, Nd, La)

    Zhang, Z.L.; Xiao, H.Y.; Zu, Xiaotao T.; Gao, Fei; Weber, William J.

    2009-01-01

    A first-principles method has been employed to investigate the structural and energetic properties for A2Ti2O7 (A = Lu, Er, Y, Gd, Sm, Nd, La), including the formation energies of the cation antisite-pair, the anion Frenkel pair that defines anion-disorder, and the coupled cation antisite-pair/anion-Frenkel. It is proposed that the interaction may have more significant influence on the radiation resistance behavior of titanate pyrochlores, although the interactions are relatively much stronger than the interactions. It is found that the defect formation energies are not simple functions of the A-site cation radii. The formation energy of the cation antisite-pair increases continuously as the A-site cation varies from Lu to Gd, and then decreases continuously with the variation of the A-site cation from Gd to La, in excellent agreement with the radiation-resistance trend of the titanate pyrochlores. The band gaps in these pyrochlores were also measured, and the band gap widths changed continuously with cation radius.

  3. Basic reactions of osteoblasts on structured material surfaces

    U. Meyer

    2005-04-01

    Full Text Available In order to assess how bone substitute materials determine bone formation in vivo it is useful to understand the mechanisms of the material surface/tissue interaction on a cellular level. Artificial materials are used in two applications, as biomaterials alone or as a scaffold for osteoblasts in a tissue engineering approach. Recently, many efforts have been undertaken to improve bone regeneration by the use of structured material surfaces. In vitro studies of bone cell responses to artificial materials are the basic tool to determine these interactions. Surface properties of materials surfaces as well as biophysical constraints at the biomaterial surface are of major importance since these features will direct the cell responses. Studies on osteoblast-like cell reactivity towards materials will have to focus on the different steps of protein and cell reactions towards defined surface properties. The introduction of new techniques allows nowadays the fabrication of materials with ordered surface structures. This paper gives a review of present knowledge on the various stages of osteoblast reactions on material surfaces, focused on basic cell events under in vitro conditions. Special emphasis is given to cellular reactions towards ordered nano-sized topographies.

  4. A 2D nickel-based energetic MOFs incorporating 3,5-diamino-1,2,4-triazole and malonic acid: Synthesis, crystal structure and thermochemical study

    Yang, Qi; Song, Xiaxia; Ge, Jing; Zhao, Guowei; Zhang, Wendou; Xie, Gang; Chen, Sanping; Gao, Shengli

    2016-01-01

    Highlights: • An energetic MOFs with dinuclear nickel unit has been synthesized and characterized. • The Arrhenius equation, derived from kinetics analysis, is ln k = 55.89 − 332.01 × 10 3 /RT. • The standard molar enthalpy of formation of the compound is determined by a thermochemical cycle. • The molar heat capacity at T = 298.15 K is determined to be 1.42 ± 0.11 J · K −1 · g −1 . - Abstract: A new energetic MOFs, {[Ni 2 (C 2 H 5 N 5 ) 2 (C 3 H 2 O 4 ) 2 (H 2 O)]·3H 2 O} n (Hdatrz (C 2 H 5 N 5 ) = 3,5-diamino-1,2,4-triazole, H 2 mal (C 3 H 4 O 4 ) = malonic acid), has been synthesized and characterized by element analysis, chemical analysis, IR spectroscopy, single-crystal X-ray diffraction and thermal analysis. X-ray diffraction analysis confirmed that the compound featured a 2D layer structure with dinuclear Ni(II) unit. Thermal analysis demonstrated that the compound after dehydration have good thermostability with decomposition temperature up to 633 K. The non-isothermal kinetics for the compound was studied by Kissinger’s and Ozawa’s methods. The Arrhenius equation of initial thermal decomposition process of compound can be expressed as ln k = 55.89 − 332.01 × 10 3 /RT. Furthermore, a reasonable thermochemical cycle was designed based on the preparation reaction of the compound, and standard molar enthalpy of dissolution of reactants and products were measured by RD496-2000 calorimeter. Finally, the standard molar enthalpy of formation of the compound was determined to be −(2766.3 ± 2.3) kJ · mol −1 in accordance with Hess’s law. In addition, the specific heat capacity of the compound at T = 298.15 K was determined to be 1.42 ± 0.11 J · K −1 · g −1 by RD496-2000 calorimeter.

  5. Investigation of the various structure parameters for predicting impact sensitivity of energetic molecules via artificial neural network

    Keshavarz, Mohammad Hossein; Jaafari, Mohammad [Department of Chemistry, Malek-Ashtar University of Technology, Shahin-Shahr, P.O. Box 83145/115 (Iran)

    2006-06-15

    A generalized scheme is introduced for predicting impact sensitivity of any explosives by using artificial neural networks. Experimental values for the impact sensitivity for 291 compounds containing C, H, N and O have been used for training and testing sets. The input descriptors include aromatic character, heteroaromatic character, the number of N-NO{sub 2} bonds and the number of {alpha}-hydrogen atoms as well as the number of carbon, hydrogen, nitrogen, and oxygen divided by molecular weight. The reliability of the proposed model was assessed by comparing the results against measured values as well as five models of complicated quantum mechanical computed values of 14 CHNO explosives from a variety of chemical structures. The model gives root mean squares errors of 41 cm and 56 cm for training and test sets, respectively, of the H{sub 50} quantity. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  6. Sulfur-induced structural motifs on copper and gold surfaces

    Walen, Holly [Iowa State Univ., Ames, IA (United States)

    2016-01-01

    The interaction of sulfur with copper and gold surfaces plays a fundamental role in important phenomena that include coarsening of surface nanostructures, and self-assembly of alkanethiols. Here, we identify and analyze unique sulfur-induced structural motifs observed on the low-index surfaces of these two metals. We seek out these structures in an effort to better understand the fundamental interactions between these metals and sulfur that lends to the stability and favorability of metal-sulfur complexes vs. chemisorbed atomic sulfur. The experimental observations presented here—made under identical conditions—together with extensive DFT analyses, allow comparisons and insights into factors that favor the existence of metal-sulfur complexes, vs. chemisorbed atomic sulfur, on metal terraces. We believe this data will be instrumental in better understanding the complex phenomena occurring between the surfaces of coinage metals and sulfur.

  7. Electron backscatter diffraction characterization of laser-induced periodic surface structures on nickel surface

    Sedao, Xxx, E-mail: sedao.xxx@gmail.com [Laboratoire Hubert Curien, Université Jean Monnet, 42000 St-Etienne (France); Maurice, Claire [Laboratoire Georges Friedel, Ecole Nationale Supérieure des Mines, 42023 St-Etienne (France); Garrelie, Florence; Colombier, Jean-Philippe; Reynaud, Stéphanie [Laboratoire Hubert Curien, Université Jean Monnet, 42000 St-Etienne (France); Quey, Romain; Blanc, Gilles [Laboratoire Georges Friedel, Ecole Nationale Supérieure des Mines, 42023 St-Etienne (France); Pigeon, Florent [Laboratoire Hubert Curien, Université Jean Monnet, 42000 St-Etienne (France)

    2014-05-01

    Graphical abstract: -- Highlight: •Lattice rotation and its distribution in laser-induced periodic surface structures (LIPSS) and the subsurface region on a nickel substrate are revealed using electron backscatter diffraction (EBSD). -- Abstract: We report on the structural investigation of laser-induced periodic surface structures (LIPSS) generated in polycrystalline nickel target after multi-shot irradiation by femtosecond laser pulses. Electron backscatter diffraction (EBSD) is used to reveal lattice rotation caused by dislocation storage during LIPSS formation. Localized crystallographic damages in the LIPSS are detected from both surface and cross-sectional EBSD studies. A surface region (up to 200 nm) with 1–3° grain disorientation is observed in localized areas from the cross-section of the LIPSS. The distribution of the local disorientation is inhomogeneous across the LIPSS and the subsurface region.

  8. Compact surface structures for the efficient excitation of surface plasmon-polaritons

    De la Cruz, S.; Mendez, E.R. [Division de Fisica Applicada, Centro de Investigacion Cientifica y de Educacion Superior de Ensenada, Carretera Ensenada-Tijuana No. 3918, Ensenada 22860, BC (Mexico); Macias, D.; Salas-Montiel, R.; Adam, P.M. [Laboratoire de Nanotechnologie et d' Instrumentation Optique, Universite de Technologie de Troyes, 12 rue Marie Curie, BP-2060, 10010 Troyes Cedex (France)

    2012-06-15

    We present calculations of the efficiency of excitation of surface plasmon-polaritons (SPPs) with surface structures illuminated by focussed beams. First, it is shown that the low reflectivity observed with broad highly directional beams and periodic gratings does not necessarily imply an efficient coupling to SPPs. We then consider the coupling through surface features like steps, grooves and angled steps, and calculate efficiency maps for these structures as functions of the parameters that define them. Finally, we explore the possibilities of improving the coupling efficiency using periodic structures consisting of a small number of rectangular grooves. We find that a surface section with a length of about four wavelengths can couple as much as 45% of the incident light into a directional SPP. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  9. Robust biomimetic-structural superhydrophobic surface on aluminum alloy.

    Li, Lingjie; Huang, Tao; Lei, Jinglei; He, Jianxin; Qu, Linfeng; Huang, Peiling; Zhou, Wei; Li, Nianbing; Pan, Fusheng

    2015-01-28

    The following facile approach has been developed to prepare a biomimetic-structural superhydrophobic surface with high stabilities and strong resistances on 2024 Al alloy that are robust to harsh environments. First, a simple hydrothermal treatment in a La(NO3)3 aqueous solution was used to fabricate ginkgo-leaf like nanostructures, resulting in a superhydrophilic surface on 2024 Al. Then a low-surface-energy compound, dodecafluoroheptyl-propyl-trimethoxylsilane (Actyflon-G502), was used to modify the superhydrophilic 2024 Al, changing the surface character from superhydrophilicity to superhydrophobicity. The water contact angle (WCA) of such a superhydrophobic surface reaches up to 160°, demonstrating excellent superhydrophobicity. Moreover, the as-prepared superhydrophobic surface shows high stabilities in air-storage, chemical and thermal environments, and has strong resistances to UV irradiation, corrosion, and abrasion. The WCAs of such a surface almost remain unchanged (160°) after storage in air for 80 days, exposure in 250 °C atmosphere for 24 h, and being exposed under UV irradiation for 24 h, are more than 144° whether in acidic or alkali medium, and are more than 150° after 48 h corrosion and after abrasion under 0.98 kPa for 1000 mm length. The remarkable durability of the as-prepared superhydrophobic surface can be attributed to its stable structure and composition, which are due to the existence of lanthanum (hydr)oxides in surface layer. The robustness of the as-prepared superhydrophobic surface to harsh environments will open their much wider applications. The fabricating approach for such robust superhydrophobic surface can be easily extended to other metals and alloys.

  10. Structure and properties of GMA surfaced armour plates

    A. Klimpel; K. Luksa; M. Burda

    2010-01-01

    Purpose: In the combat vehicles many materials can be used for the armour. Application of the monolithic armour plates in light combat vehicles is limited by the high armour weigh. Introduction of the layered armour plates is a way to limit the vehicle weight. In the paper test results of graded and nanostructural GMA surfaced armour plates are presented.Design/methodology/approach: Metallographic structure, chemical composition and hardness of surfaced layers were investigated in order to ex...

  11. Global structural optimizations of surface systems with a genetic algorithm

    Chuang, Feng-Chuan

    2005-01-01

    Global structural optimizations with a genetic algorithm were performed for atomic cluster and surface systems including aluminum atomic clusters, Si magic clusters on the Si(111) 7 x 7 surface, silicon high-index surfaces, and Ag-induced Si(111) reconstructions. First, the global structural optimizations of neutral aluminum clusters Al n (n up to 23) were performed using a genetic algorithm coupled with a tight-binding potential. Second, a genetic algorithm in combination with tight-binding and first-principles calculations were performed to study the structures of magic clusters on the Si(111) 7 x 7 surface. Extensive calculations show that the magic cluster observed in scanning tunneling microscopy (STM) experiments consist of eight Si atoms. Simulated STM images of the Si magic cluster exhibit a ring-like feature similar to STM experiments. Third, a genetic algorithm coupled with a highly optimized empirical potential were used to determine the lowest energy structure of high-index semiconductor surfaces. The lowest energy structures of Si(105) and Si(114) were determined successfully. The results of Si(105) and Si(114) are reported within the framework of highly optimized empirical potential and first-principles calculations. Finally, a genetic algorithm coupled with Si and Ag tight-binding potentials were used to search for Ag-induced Si(111) reconstructions at various Ag and Si coverages. The optimized structural models of √3 x √3, 3 x 1, and 5 x 2 phases were reported using first-principles calculations. A novel model is found to have lower surface energy than the proposed double-honeycomb chained (DHC) model both for Au/Si(111) 5 x 2 and Ag/Si(111) 5 x 2 systems

  12. Photodissociation of pyrene cations: structure and energetics from C16H10(+) to C14(+) and almost everything in between.

    West, Brandi; Useli-Bacchitta, Francesca; Sabbah, Hassan; Blanchet, Valérie; Bodi, Andras; Mayer, Paul M; Joblin, Christine

    2014-09-11

    The unimolecular dissociation of the pyrene radical cation, C16H10(+•), has been explored using a combination of computational techniques and experimental approaches, such as multiple photon absorption in the cold ion trap Piège à Ions pour la Recherche et l'Etude de Nouvelles Espèces Astrochimiques (PIRENEA) and imaging photoelectron photoion coincidence spectrometry (iPEPICO). In total, 22 reactions, involving the fragmentation cascade (H, C2H2, and C4H2 loss) from the pyrene radical cation down to the C14(+•) fragment ion, have been studied using PIRENEA. Branching ratios have been measured for reactions from C16H10(+•), C16H8(+•), and C16H5(+). Density functional theory calculations of the fragmentation pathways observed experimentally and postulated theoretically lead to 17 unique structures. One important prediction is the opening of the pyrene ring system starting from the C16H4(+•) radical. In the iPEPICO experiments, only two reactions could be studied, namely, R1 C16H10(+•) → C16H9(+) + H (m/z = 201) and R2 C16H9(+) → C16H8(+•) + H (m/z = 200). The activation energies for these reactions were determined to be 5.4 ± 1.2 and 3.3 ± 1.1 eV, respectively.

  13. Surface plasmon polariton amplification in semiconductor-graphene-dielectric structure

    Dadoenkova, Yuliya S. [Ulyanovsk State University, Ulyanovsk (Russian Federation); Novgorod State University, Veliky Novgorod (Russian Federation); Donetsk Institute for Physics and Technology, Donetsk (Ukraine); Moiseev, Sergey G. [Ulyanovsk State University, Ulyanovsk (Russian Federation); Kotelnikov Institute of Radio Engineering and Electronics, Russian Academy of Sciences, Ulyanovsk (Russian Federation); Abramov, Aleksei S. [Ulyanovsk State University, Ulyanovsk (Russian Federation); Kadochkin, Aleksei S.; Zolotovskii, Igor O. [Ulyanovsk State University, Ulyanovsk (Russian Federation); Institute of Nanotechnologies of Microelectronics of the Russian Academy of Sciences, 32A Leninskiy Prosp., 119991, Moscow (Russian Federation); Fotiadi, Andrei A. [Ulyanovsk State University, Ulyanovsk (Russian Federation); Universite de Mons (Belgium)

    2017-05-15

    A mechanism of amplification of surface plasmon polaritons due to the transfer of electromagnetic energy from a drift current wave into a far-infrared surface wave propagating along a semiconductor-dielectric boundary in waveguide geometry is proposed. A necessary condition of the interaction of these waves is phase matching condition, i. e., when the phase velocity of the surface wave approaches the drift velocity of charge carriers. It is shown that in the spectral region of the surface plasmon polariton slowing-down its amplification coefficient can reach values substantially exceeding the ohmic loss coefficient of the surface wave in the structure. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  14. Soil Structure - A Neglected Component of Land-Surface Models

    Fatichi, S.; Or, D.; Walko, R. L.; Vereecken, H.; Kollet, S. J.; Young, M.; Ghezzehei, T. A.; Hengl, T.; Agam, N.; Avissar, R.

    2017-12-01

    Soil structure is largely absent in most standard sampling and measurements and in the subsequent parameterization of soil hydraulic properties deduced from soil maps and used in Earth System Models. The apparent omission propagates into the pedotransfer functions that deduce parameters of soil hydraulic properties primarily from soil textural information. Such simple parameterization is an essential ingredient in the practical application of any land surface model. Despite the critical role of soil structure (biopores formed by decaying roots, aggregates, etc.) in defining soil hydraulic functions, only a few studies have attempted to incorporate soil structure into models. They mostly looked at the effects on preferential flow and solute transport pathways at the soil profile scale; yet, the role of soil structure in mediating large-scale fluxes remains understudied. Here, we focus on rectifying this gap and demonstrating potential impacts on surface and subsurface fluxes and system wide eco-hydrologic responses. The study proposes a systematic way for correcting the soil water retention and hydraulic conductivity functions—accounting for soil-structure—with major implications for near saturated hydraulic conductivity. Modification to the basic soil hydraulic parameterization is assumed as a function of biological activity summarized by Gross Primary Production. A land-surface model with dynamic vegetation is used to carry out numerical simulations with and without the role of soil-structure for 20 locations characterized by different climates and biomes across the globe. Including soil structure affects considerably the partition between infiltration and runoff and consequently leakage at the base of the soil profile (recharge). In several locations characterized by wet climates, a few hundreds of mm per year of surface runoff become deep-recharge accounting for soil-structure. Changes in energy fluxes, total evapotranspiration and vegetation productivity

  15. The location of energetic compartments affects energetic communication in cardiomyocytes

    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.

  16. Thermodynamics and structure of liquid surfaces investigated directly with surface analytical tools

    Andersson, Gunther [Flinders Univ., Adelaide, SA (Australia). Centre for NanoScale Science and Technology; Morgner, Harald [Leipzig Univ. (Germany). Wilhelm Ostwald Inst. for Physical and Theoretical Chemistry

    2017-06-15

    Measuring directly the composition, the distribution of constituents as function of the depth and the orientation of molecules at liquid surfaces is essential for determining physicochemical properties of liquid surfaces. While the experimental tools that have been developed for analyzing solid surfaces can in principal be applied to liquid surfaces, it turned out that they had to be adjusted to the particular challenges imposed by liquid samples, e.g. by the unavoidable vapor pressure and by the mobility of the constituting atoms/molecules. In the present work it is shown, how electron spectroscopy and ion scattering spectroscopy have been used for analyzing liquid surfaces. The emphasis of this review is on using the structural information gained for determining the physicochemical properties of liquid surfaces. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Studies on electronic structure of GaN(0001) surface

    Xie Chang Kun; Xu Fa Qiang; Deng Rui; Liu Feng; Yibulaxin, K

    2002-01-01

    An electronic structure investigation on GaN(0001) is reported. The authors employ a full-potential linearized augmented plane-wave (FPLAPW) approach to calculate the partial density of state, which is in agreement with previous experimental results. The effects of the Ga3d semi-core levels on the electronic structure of GaN are discussed. The valence-electronic structure of the wurtzite GaN(0001) surface is investigated using synchrotron radiation excited angle-resolved photoemission spectroscopy. The bulk bands dispersion along GAMMA A direction in the Brillouin zones is measured using normal-emission spectra by changing photon-energy. The band structure derived from authors' experimental data is compared well with the results of authors' FPLAPW calculation. Furthermore, off-normal emission spectra are also measured along the GAMMA K and GAMMA M directions. Two surface states are identified, and their dispersions are characterized

  18. Adsorption of F{sub 2}C=CFCl on TiO{sub 2} nano-powder: Structures, energetics and vibrational properties from DRIFT spectroscopy and periodic quantum chemical calculations

    Tasinato, Nicola, E-mail: tasinato@unive.it; Moro, Daniele; Stoppa, Paolo; Pietropolli Charmet, Andrea; Toninello, Piero; Giorgianni, Santi

    2015-10-30

    Graphical abstract: - Highlights: • Adsorption of F{sub 2}C=CFCl on TiO{sub 2} unveiled by DRIFTS and periodic DFT. • Structural, energetic and vibrational properties of F{sub 2}C=CFCl @ anatase (1 0 1). • Binding energies (B3LYP-D2) between −17 and −46 kJ mol{sup −1} depending on the anchor point. • Theory and experiment converge on the CF{sub 2} moiety as the main anchor point. - Abstract: Photodegradation over titanium dioxide (TiO{sub 2}) is a very appealing technology for removing environmental pollutants from the air, the adsorption interaction being the first step of the whole reaction pathway. In the present work the adsorption of F{sub 2}C=CFCl (chlorotrifluoroethene, halon 1113), a compound used by industry and detected in the atmosphere, on a commercial TiO{sub 2} nano-powder is investigated experimentally by in situ DRIFT spectroscopy and theoretically through periodic ab initio calculations rooted in DFT. The spectra of the adsorbed molecule suggest that the anchoring to the surface mainly takes place through F atoms. Theoretically, five adsorption configurations for the molecule interacting with the anatase (1 0 1) surface are simulated at B3LYP level and for each of them, structures, binding energies and vibrational frequencies are derived. The interplay between theory and experiments shows the coexistence of different adsorption configurations, the foremost ones featuring the interaction of one F atom with a fivefold coordinated Ti{sup 4+} of the surface. These two adsorption models, which mostly differ for the orientation of the adsorbate with respect to the surface, feature a binding energy of −45.6 and −41.0 kJ mol{sup −1} according to dispersion corrected DFT calculations. The favorable adsorption interaction appears as an important requirement toward the application of titanium dioxide technologies for the photocatalytic degradation of halon 1113.

  19. Fractal dimension and energetic heterogeneity of gold-modified Al-Fe-Ce pilc's

    Carriazo, J.G.; Molina, R.; Moreno, S.

    2008-01-01

    This paper studies the energetic and topographical changes that occur on the surface of a series of clays pillared with the mixed Al-Fe-Ce system and on the surface of solids synthesized by the deposition of gold nanoparticles over these pillared clays. The energetic heterogeneity of the solids was analyzed by means of the distribution of the adsorption potential, while the variations in the fractal dimension were determined from the nitrogen adsorption isotherms at 77 K, using the equation proposed by Avnir-Jaroniec. Results show the generation of microporous structures with important topographical modifications indicating an increase in the roughness (fractal geometry) of the surface of the solids as a consequence of the pillaring, revealing a positive effect of cerium addition in the synthesis process and the possible formation of nanoparticles of iron species and gold on the surface of pillared clays. The solids were also analyzed by transmission electron microscopy (TEM), confirming the formation of nanoparticles on the surface.

  20. Moduli spaces of convex projective structures on surfaces

    Fock, V. V.; Goncharov, A. B.

    2007-01-01

    We introduce explicit parametrisations of the moduli space of convex projective structures on surfaces, and show that the latter moduli space is identified with the higher Teichmüller space for defined in [V.V. Fock, A.B. Goncharov, Moduli spaces of local systems and higher Teichmüller theory, math.......AG/0311149]. We investigate the cluster structure of this moduli space, and define its quantum version....

  1. Spatial structure of the plasma sheet boundary layer at distances greater than 180 RE as derived from energetic particle measurements on GEOTAIL

    T. Yamamoto

    Full Text Available We have analyzed the onsets of energetic particle bursts detected by the ICS and STICS sensors of the EPIC instrument on board the GEOTAIL spacecraft in the deep magnetotail (i.e., at distances greater than 180 RE. Such bursts are commonly observed at the plasma-sheet boundary layer (PSBL and are highly collimated along the magnetic field. The bursts display a normal velocity dispersion (i.e., the higher-speed particles are seen first, while the progressively lower speed particles are seen later when observed upon entry of the spacecraft from the magnetotail lobes into the plasma sheet. Upon exit from the plasma sheet a reverse velocity dispersion is observed (i.e., lower-speed particles disappear first and higher-speed particles disappear last. Three major findings are as follows. First, the tailward-jetting energetic particle populations of the distant-tail plasma sheet display an energy layering: the energetic electrons stream along open PSBL field lines with peak fluxes at the lobes. Energetic protons occupy the next layer, and as the spacecraft moves towards the neutral sheet progressively decreasing energies are encountered systematically. These plasma-sheet layers display spatial symmetry, with the plane of symmetry the neutral sheet. Second, if we consider the same energy level of energetic particles, then the H+ layer is confined within that of the energetic electron, the He++ layer is confined within that of the proton, and the oxygen layer is confined within the alpha particle layer. Third, whenever the energetic electrons show higher fluxes inside the plasma sheet as compared to those at the boundary layer, their angular distribution is isotropic irrespective of the Earthward or tailward character of fluxes, suggesting a closed field line topology.

  2. Spatial structure of the plasma sheet boundary layer at distances greater than 180 RE as derived from energetic particle measurements on GEOTAIL

    D. V. Sarafopoulos

    1997-10-01

    Full Text Available We have analyzed the onsets of energetic particle bursts detected by the ICS and STICS sensors of the EPIC instrument on board the GEOTAIL spacecraft in the deep magnetotail (i.e., at distances greater than 180 RE. Such bursts are commonly observed at the plasma-sheet boundary layer (PSBL and are highly collimated along the magnetic field. The bursts display a normal velocity dispersion (i.e., the higher-speed particles are seen first, while the progressively lower speed particles are seen later when observed upon entry of the spacecraft from the magnetotail lobes into the plasma sheet. Upon exit from the plasma sheet a reverse velocity dispersion is observed (i.e., lower-speed particles disappear first and higher-speed particles disappear last. Three major findings are as follows. First, the tailward-jetting energetic particle populations of the distant-tail plasma sheet display an energy layering: the energetic electrons stream along open PSBL field lines with peak fluxes at the lobes. Energetic protons occupy the next layer, and as the spacecraft moves towards the neutral sheet progressively decreasing energies are encountered systematically. These plasma-sheet layers display spatial symmetry, with the plane of symmetry the neutral sheet. Second, if we consider the same energy level of energetic particles, then the H+ layer is confined within that of the energetic electron, the He++ layer is confined within that of the proton, and the oxygen layer is confined within the alpha particle layer. Third, whenever the energetic electrons show higher fluxes inside the plasma sheet as compared to those at the boundary layer, their angular distribution is isotropic irrespective of the Earthward or tailward character of fluxes, suggesting a closed field line topology.

  3. Structure and dynamics at the liquid surface of benzyl alcohol

    Dietter, J.; Morgner, H.

    1999-01-01

    A molecular dynamics simulation of a liquid layer of benzyl alcohol has been performed in order to compare the results with those obtained in experimental studies of our group. The main result of the experimental work was a strong orientational ordering of the benzyl alcohol molecules in the surface as well as an exceptionally large surface potential of ca. 0.6 V. According to the experiments the surface molecules orientate in such a way that the benzene ring points toward the vapor phase while the CH 2 group and the OH group are directed towards the bulk of the liquid. The simulation confirms this orientation of the surface molecules. The surface potential resulting from the simulation is 350 mV. The simulation reveals that the rather large surface potential can be understood as a consequence of the mean orientation of the molecular dipole moment in the surface region. The mean orientation of the molecules themselves in the surface is due to the tendency of the system to maintain the hydrogen bonding structure of the bulk in the surface region as well. The preferential orientation of the surface molecules causes a change of the dynamics of the individual components of the molecules when switching from bulk to surface which depends on the separation of these components from the polar group. This becomes most obvious in case of the reorientation dynamics of the molecular axes, e.g. the reorientation of the benzene ring is faster than the reorientation of the OH group. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

  4. Refining femtosecond laser induced periodical surface structures with liquid assist

    Jiao, L.S.; Ng, E.Y.K.; Zheng, H.Y.

    2013-01-01

    Highlights: ► LIPSS on silicon wafer was made in air and in ethanol environment. ► Ethanol environment produce cleaner surface ripples. ► Ethanol environment decrease spatial wavelength of the LIPSS by 30%. ► More number of pulses produce smaller spatial wavelength in air. ► Number of pulses do not influence spatial wavelength in ethanol environment. - Abstract: Laser induced periodic surface structures were generated on silicon wafer using femtosecond laser. The medium used in this study is both air and ethanol. The laser process parameters such as wavelength, number of pulse, laser fluence were kept constant for both the mediums. The focus of the study is to analyze spatial wavelength. When generating surface structures with air as a medium and same process parameter of the laser, spatial wavelength results showed a 30% increase compared to ethanol. The cleanliness of the surface generated using ethanol showed considerably less debris than in air. The results observed from the above investigation showed that the medium plays a predominant role in the generation of surface structures.

  5. Microphase separated structure and surface properties of fluorinated polyurethane resin

    Sudaryanto; Nishino, T.; Hori, Y.; Nakamae, K.

    2000-01-01

    The effect of fluorination on microphase separation and surface properties of segmented polyurethane (PU) resin were investigated. A series of fluorinated polyurethane resin (FPU) was synthesized by reacting a fluorinated diol with aromatic diisocyanate. The microphase separated structure of FPU was studied by thermal analysis, and small angle X-ray scattering (SAXS) as well as wide angle X-ray diffraction (WAXD). The surface structure and properties were characterized by X-ray photoelectron spectroscopy (XPS) and dynamic contact angle measurement. The incorporation of fluorine into hard segment brings the FPU to have a higher hard domain cohesion and increase the phase separation, however localization of fluorine on the surface could not be observed. On the other hands, localization of fluorine on the surface could be achieved for soft segment fluorinated PU without any significant change in microphase separated structure. The result from this study give an important basic information for designing PU coating material with a low surface energy and strong adhesion as well as for development of release film on pressure sensitive adhesive tape. (author)

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

    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-...

  7. Towards friction control using laser-induced periodic surface structures

    Eichstädt, J.; Römer, Gerardus Richardus, Bernardus, Engelina; Huis in 't Veld, Bert; Schmidt, M.; Zaeh, M.

    2011-01-01

    This paper aims at contributing to the study of laser-induced periodic surface structures (LIPSS) and the description of their tribological properties in order to facilitate the knowledge for contact mechanical applications. To obtain laser parameters for LIPSS formation, we propose to execute two

  8. Fracture Resistance, Surface Defects and Structural Strength of Glass

    Rodichev, Y.M.; Veer, F.A.

    2010-01-01

    This paper poses the theory that the fracture resistance of basic float glass is dependent on it physicochemical properties and the surface defects fonned under the float glass production, glass processing and handling at the service conditions compose the aggregate basis for structural glass

  9. Surface Structures of Binary Mixture of Ionic Liquids.

    Nakajima, K.; Nakanishi, S.; Lísal, Martin; Kimura, K.

    2017-01-01

    Roč. 230, MARCH (2017), s. 542-549 ISSN 0167-7322 R&D Projects: GA ČR(CZ) GA16-12291S Institutional support: RVO:67985858 Keywords : ionic liquids * mixture * surface structure Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.648, year: 2016

  10. Anomalous sea surface structures as an object of statistical topography

    Klyatskin, V. I.; Koshel, K. V.

    2015-06-01

    By exploiting ideas of statistical topography, we analyze the stochastic boundary problem of emergence of anomalous high structures on the sea surface. The kinematic boundary condition on the sea surface is assumed to be a closed stochastic quasilinear equation. Applying the stochastic Liouville equation, and presuming the stochastic nature of a given hydrodynamic velocity field within the diffusion approximation, we derive an equation for a spatially single-point, simultaneous joint probability density of the surface elevation field and its gradient. An important feature of the model is that it accounts for stochastic bottom irregularities as one, but not a single, perturbation. Hence, we address the assumption of the infinitely deep ocean to obtain statistic features of the surface elevation field and the squared elevation gradient field. According to the calculations, we show that clustering in the absolute surface elevation gradient field happens with the unit probability. It results in the emergence of rare events such as anomalous high structures and deep gaps on the sea surface almost in every realization of a stochastic velocity field.

  11. Surface structure evolution in a homologous series of ionic liquids.

    Haddad, Julia; Pontoni, Diego; Murphy, Bridget M; Festersen, Sven; Runge, Benjamin; Magnussen, Olaf M; Steinrück, Hans-Georg; Reichert, Harald; Ocko, Benjamin M; Deutsch, Moshe

    2018-02-06

    Interfaces of room temperature ionic liquids (RTILs) are important for both applications and basic science and are therefore intensely studied. However, the evolution of their interface structure with the cation's alkyl chain length [Formula: see text] from Coulomb to van der Waals interaction domination has not yet been studied for even a single broad homologous RTIL series. We present here such a study of the liquid-air interface for [Formula: see text], using angstrom-resolution X-ray methods. For [Formula: see text], a typical "simple liquid" monotonic surface-normal electron density profile [Formula: see text] is obtained, like those of water and organic solvents. For [Formula: see text], increasingly more pronounced nanoscale self-segregation of the molecules' charged moieties and apolar chains yields surface layering with alternating regions of headgroups and chains. The layering decays into the bulk over a few, to a few tens, of nanometers. The layering periods and decay lengths, their linear [Formula: see text] dependence, and slopes are discussed within two models, one with partial-chain interdigitation and the other with liquid-like chains. No surface-parallel long-range order is found within the surface layer. For [Formula: see text], a different surface phase is observed above melting. Our results also impact general liquid-phase issues like supramolecular self-aggregation and bulk-surface structure relations.

  12. Energetic certification in Europe

    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

  13. Energetics Laboratory Facilities

    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...

  14. VISIONS: Remote Observations of a Spatially-Structured Filamentary Source of Energetic Neutral Atoms near the Polar Cap Boundary During an Auroral Substorm

    Collier, Michael R.; Chornay, D.; Clemmons, J.; Keller, J. W.; Klenzing, J.; Kujawski, J.; McLain, J.; Pfaff, R.; Rowland, D.; Zettergren, M.

    2015-01-01

    We report initial results from the VISualizing Ion Outflow via Neutral atom imaging during a Substorm (VISIONS) rocket that flew through and near several regions of enhanced auroral activity and also sensed regions of ion outflow both remotely and directly. The observed neutral atom fluxes were largest at the lower energies and generally higher in the auroral zone than in the polar cap. In this paper, we focus on data from the latter half of the VISIONS trajectory when the rocket traversed the polar cap region. During this period, many of the energetic neutral atom spectra show a peak at 100 electronvolts. Spectra with peaks around 100 electronvolts are also observed in the Electrostatic Ion Analyzer (EIA) data consistent with these ions comprising the source population for the energetic neutral atoms. The EIA observations of this low energy population extend only over a few tens of kilometers. Furthermore, the directionality of the arriving energetic neutral atoms is consistent with either this spatially localized source of energetic ions extending from as low as about 300 kilometers up to above 600 kilometers or a larger source of energetic ions to the southwest.

  15. Nanofluidic structures with complex three-dimensional surfaces

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

    2009-01-01

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

  16. Flow Structure and Surface Topology on a UCAV Planform

    Elkhoury, Michel; Yavuz, Metin; Rockwell, Donald

    2003-11-01

    Flow past a X-45 UCAV planform involves the complex generation and interaction of vortices, their breakdown and occurrence of surface separation and stall. A cinema technique of high-image-density particle image velocimetry, in conjunction with dye visualization, allows characterization of the time-averaged and instantaneous states of the flow, in terms of critical points of the near-surface streamlines. These features are related to patterns of surface normal vorticity and velocity fluctuation. Spectral analysis of the naturally occurring unsteadiness of the flow allows definition of the most effective frequencies for small-amplitude perturbation of the wing, which leads to substantial alterations of the aforementioned patterns of flow structure and topology adjacent to the surface.

  17. Bio-Inspired Functional Surfaces Based on Laser-Induced Periodic Surface Structures.

    Müller, Frank A; Kunz, Clemens; Gräf, Stephan

    2016-06-15

    Nature developed numerous solutions to solve various technical problems related to material surfaces by combining the physico-chemical properties of a material with periodically aligned micro/nanostructures in a sophisticated manner. The utilization of ultra-short pulsed lasers allows mimicking numerous of these features by generating laser-induced periodic surface structures (LIPSS). In this review paper, we describe the physical background of LIPSS generation as well as the physical principles of surface related phenomena like wettability, reflectivity, and friction. Then we introduce several biological examples including e.g., lotus leafs, springtails, dessert beetles, moth eyes, butterfly wings, weevils, sharks, pangolins, and snakes to illustrate how nature solves technical problems, and we give a comprehensive overview of recent achievements related to the utilization of LIPSS to generate superhydrophobic, anti-reflective, colored, and drag resistant surfaces. Finally, we conclude with some future developments and perspectives related to forthcoming applications of LIPSS-based surfaces.

  18. Bio-Inspired Functional Surfaces Based on Laser-Induced Periodic Surface Structures

    Frank A. Müller

    2016-06-01

    Full Text Available Nature developed numerous solutions to solve various technical problems related to material surfaces by combining the physico-chemical properties of a material with periodically aligned micro/nanostructures in a sophisticated manner. The utilization of ultra-short pulsed lasers allows mimicking numerous of these features by generating laser-induced periodic surface structures (LIPSS. In this review paper, we describe the physical background of LIPSS generation as well as the physical principles of surface related phenomena like wettability, reflectivity, and friction. Then we introduce several biological examples including e.g., lotus leafs, springtails, dessert beetles, moth eyes, butterfly wings, weevils, sharks, pangolins, and snakes to illustrate how nature solves technical problems, and we give a comprehensive overview of recent achievements related to the utilization of LIPSS to generate superhydrophobic, anti-reflective, colored, and drag resistant surfaces. Finally, we conclude with some future developments and perspectives related to forthcoming applications of LIPSS-based surfaces.

  19. Local structural ordering in surface-confined liquid crystals

    Śliwa, I.; Jeżewski, W.; Zakharov, A. V.

    2017-06-01

    The effect of the interplay between attractive nonlocal surface interactions and attractive pair long-range intermolecular couplings on molecular structures of liquid crystals confined in thin cells with flat solid surfaces has been studied. Extending the McMillan mean field theory to include finite systems, it has been shown that confining surfaces can induce complex orientational and translational ordering of molecules. Typically, local smectic A, nematic, and isotropic phases have been shown to coexist in certain temperature ranges, provided that confining cells are sufficiently thick, albeit finite. Due to the nonlocality of surface interactions, the spatial arrangement of these local phases can display, in general, an unexpected complexity along the surface normal direction. In particular, molecules located in the vicinity of surfaces can still be organized in smectic layers, even though nematic and/or isotropic order can simultaneously appear in the interior of cells. The resulting surface freezing of smectic layers has been confirmed to occur even for rather weak surface interactions. The surface interactions cannot, however, prevent smectic layers from melting relatively close to system boundaries, even when molecules are still arranged in layers within the central region of the system. The internal interfaces, separating individual liquid-crystal phases, are demonstrated here to form fronts of local finite-size transitions that move across cells under temperature changes. Although the complex molecular ordering in surface confined liquid-crystal systems can essentially be controlled by temperature variations, specific thermal properties of these systems, especially the nature of the local transitions, are argued to be strongly conditioned to the degree of molecular packing.

  20. Novel germanetellones: XYGe=Te (X, Y = H, F, Cl, Br, I and CN) - structures and energetics. Comparison with the first synthetic successes.

    Jaufeerally, Naziah B; Abdallah, Hassan H; Ramasami, Ponnadurai; Schaefer, Henry F

    2014-03-14

    No stable germanetellone was described until Tbt(Dis)Ge=Te and Tbt(Tip)Ge=Te (Tbt = 2,4,6-tris[bis(trimethylsilyl)methyl]phenyl, Dis = bis(trimethylsilyl)methyl and Tip = 2,4,6-triisopropylphenyl) were reported in 1997. Following these initial experiments, there has arisen considerable interest in Ge[double bond, length as m-dash]Te systems. An obvious question is: why have the simple XYGe=Te (X, Y = H, F, Cl, Br, I and CN) molecules not yet been isolated? In view of the present situation, theoretical information may be of great help for further advances in germanetellone chemistry. A systematic investigation of the XYGe=Te molecules is carried out using the second order Møller-Plesset perturbation theory (MP2) and density functional theory (DFT). The structures and energetics, including ionization potentials (IPad and IPad(ZPVE)), four different forms of neutral-anion separations (EAad, EAad(ZPVE), VEA and VDE) and the singlet-triplet gaps, are reported. The electronegativity (χ) reactivity descriptor for the halogens (F, Cl, Br and I) and the natural charge separations of the Ge=Te moiety are used to assess the interrelated properties of germanetellone and its derivatives. The results are analyzed, discussed and compared with analogous studies of telluroformaldehyde, silanetellone and their derivatives. The thermodynamic viabilities of some of the novel germanetellones have also been evaluated in terms of the bond dissociation enthalpies of Tbt(Dis)Ge=Te and Tbt(Tip)Ge=Te. The simple mono-substituted germanetellones appear to be slightly more thermodynamically favored than Tbt(Dis)Ge=Te and Tbt(Tip)Ge=Te, since the bond dissociation enthalpies of these kinetically stabilized germanetellones are about 28 and 51 kcal mol(-1) lower, respectively.

  1. Electronic structure of graphene on Ni surfaces with different orientation

    Pudikov, D.A.; Zhizhin, E.V.; Rybkin, A.G.; Rybkina, A.A.; Zhukov, Y.M.; Vilkov, O. Yu.; Shikin, A.M.

    2016-01-01

    An experimental study of the graphene, synthesized by propylene cracking on Ni surfaces with different orientation: (100) and (111), using angle-resolved photoemission, has been performed. It has been shown that graphene on Ni(111) had a perfect lateral structure due to consistency of their lattices, whereas graphene/Ni(100) consisted of a lot of domains. For both systems electronic structure was quite similar and demonstrated a strong bonding of graphene to the underlying Ni surface. After Au intercalation the electronic structure of graphene in both systems was shifted to the Fermi level and became linear in the vicinity of the K point of the Brillouin zone. - Highlights: • Graphene on Ni(111) is well-ordered, whereas on Ni(100) – multi-domain. • Graphene on Ni(111) and Ni(100) is strongly bonded with substrate. • Intercalation of Au atoms restores the linearity in dispersion and makes graphene quasi-free on both Ni(100) and Ni(111).

  2. Nanoscale array structures suitable for surface enhanced raman scattering and methods related thereto

    Bond, Tiziana C.; Miles, Robin; Davidson, James C.; Liu, Gang Logan

    2014-07-22

    Methods for fabricating nanoscale array structures suitable for surface enhanced Raman scattering, structures thus obtained, and methods to characterize the nanoscale array structures suitable for surface enhanced Raman scattering. Nanoscale array structures may comprise nanotrees, nanorecesses and tapered nanopillars.

  3. Nanoscale array structures suitable for surface enhanced raman scattering and methods related thereto

    Bond, Tiziana C; Miles, Robin; Davidson, James; Liu, Gang Logan

    2015-11-03

    Methods for fabricating nanoscale array structures suitable for surface enhanced Raman scattering, structures thus obtained, and methods to characterize the nanoscale array structures suitable for surface enhanced Raman scattering. Nanoscale array structures may comprise nanotrees, nanorecesses and tapered nanopillars.

  4. Nanoscale array structures suitable for surface enhanced raman scattering and methods related thereto

    Bond, Tiziana C.; Miles, Robin; Davidson, James C.; Liu, Gang Logan

    2015-07-14

    Methods for fabricating nanoscale array structures suitable for surface enhanced Raman scattering, structures thus obtained, and methods to characterize the nanoscale array structures suitable for surface enhanced Raman scattering. Nanoscale array structures may comprise nanotrees, nanorecesses and tapered nanopillars.

  5. Structural coloration of metallic surfaces with micro/nano-structures induced by elliptical vibration texturing

    Yang, Yang; Pan, Yayue; Guo, Ping

    2017-04-01

    Creating orderly periodic micro/nano-structures on metallic surfaces, or structural coloration, for control of surface apparent color and optical reflectivity has been an exciting research topic over the years. The direct applications of structural coloration include color marking, display devices, and invisibility cloak. This paper presents an efficient method to colorize metallic surfaces with periodic micro/nano-gratings using elliptical vibration texturing. When the tool vibration is coupled with a constant cutting velocity, controlled periodic ripples can be generated due to the overlapping tool trajectory. These periodic ripples with a wavelength near visible spectrum can act as micro-gratings to introduce iridescent colors. The proposed technique also provides a flexible method for color marking of metallic surfaces with arbitrary patterns and images by precise control of the spacing distance and orientation of induced micro/nano-ripples. Theoretical analysis and experimental results are given to demonstrate structural coloration of metals by a direct mechanical machining technique.

  6. Structural rearrangements in the C/W(001) surface system

    Lyman, P.F.; Mullins, D.R.

    1995-01-01

    We have investigated the surface structure of the C/W(001) surface system at submonolayer C coverages using Auger-electron spectroscopy and high-resolution core-level photoelectron spectroscopy. Core-level spectroscopy is a sensitive probe of an atom's local electronic environment; by examining the core levels of the W atoms in the selvedge region, we monitored the response of the substrate to C adsorption. The average shift of the 4f core-level binding energy provided evidence for a heretofore unknown surface reconstruction that occurs upon submonolayer C adsorption. We also performed line-shape analysis on these core-level spectra, and have thereby elucidated the mechanism by which the low-coverage (√2 x √2 )R45 degree structure evolves to a c(3 √2 x √2 )R45 degree arrangement upon further C adsorption. The line-shape analysis also provides corroborating evidence for a proposed model of the saturated C/W(001)-(5x1) surface structure, and suggests that the first two or three atomic W layers are perturbed by the C adsorption and attendant reconstruction

  7. Supramolecular structures on silica surfaces and their adsorptive properties.

    Belyakov, Vladimir N; Belyakova, Lyudmila A; Varvarin, Anatoly M; Khora, Olexandra V; Vasilyuk, Sergei L; Kazdobin, Konstantin A; Maltseva, Tetyana V; Kotvitskyy, Alexey G; Danil de Namor, Angela F

    2005-05-01

    The study of adsorptive and chemical immobilization of beta-cyclodextrin on a surface of hydroxylated silicas with various porous structure is described. Using IR spectroscopy, thermal gravimetrical analysis with a programmed heating, and chemical analysis of the silica surface, it is shown that the process of adsorption-desorption of beta-cyclodextrin depends on the porous structure of the silica. The reaction of esterification was used for chemical grafting of beta-cyclodextrin on the surface of hydroxylated silicas. Hydrolytic stability of silicas chemically modified by beta-cyclodextrin apparently is explained by simultaneous formation of chemical and hydrogen bonds between surface silanol groups and hydroxyl groups of beta-cyclodextrin. The uptake of the cations Cu(II), Cd(II), and Pb(II) and the anions Cr(VI) and As(V) by silicas modified with beta-cyclodextrin is investigated as a function of equilibrium ion concentrations. The increase of ion uptake and selectivity of ion extraction in comparison with starting silicas is established. It is due to the formation of surface inclusion complexes of the "host-guest" type in which one molecule of beta-cyclodextrin interacts simultaneously with several ions.

  8. Language learners privilege structured meaning over surface frequency

    Culbertson, Jennifer; Adger, David

    2014-01-01

    Although it is widely agreed that learning the syntax of natural languages involves acquiring structure-dependent rules, recent work on acquisition has nevertheless attempted to characterize the outcome of learning primarily in terms of statistical generalizations about surface distributional information. In this paper we investigate whether surface statistical knowledge or structural knowledge of English is used to infer properties of a novel language under conditions of impoverished input. We expose learners to artificial-language patterns that are equally consistent with two possible underlying grammars—one more similar to English in terms of the linear ordering of words, the other more similar on abstract structural grounds. We show that learners’ grammatical inferences overwhelmingly favor structural similarity over preservation of superficial order. Importantly, the relevant shared structure can be characterized in terms of a universal preference for isomorphism in the mapping from meanings to utterances. Whereas previous empirical support for this universal has been based entirely on data from cross-linguistic language samples, our results suggest it may reflect a deep property of the human cognitive system—a property that, together with other structure-sensitive principles, constrains the acquisition of linguistic knowledge. PMID:24706789

  9. On the interaction of Rayleigh surface waves with structures

    Simpson, I.C.

    1976-12-01

    A two-dimensional soil-structure interaction analysis is carried out for transient Rayleigh surface waves that are incident on a structure. The structure is modelled by a three-degree of freedom rigid basemat to which is attached a flexible superstructure, modelled by a single mass-spring system. The structural responses to a given Rayleigh wave train are compared with those that would have been obtained if the free-field acceleration-time history had been applied as a normally incident body wave. The results clearly exhibit the 'frequency filtering' effects of the rigid basemat on the incident Rayleigh waves. It is shown that, if seismic excitation of a structure is, in fact, due to Rayleigh surface waves, then an analysis assuming normally incident body waves can considerably over-estimate structural response, both at basemat level for horizontal and vertical oscillations of the superstructure. However, in the examples considered here, relatively large rocking effects were induced by the Rayleigh waves, thus giving maximum horizontal accelerations in the superstructure that were of comparable magnitude for Rayleigh and normally incident body waves. (author)

  10. Biomimetic surface structuring using cylindrical vector femtosecond laser beams

    Skoulas, Evangelos; Manousaki, Alexandra; Fotakis, Costas; Stratakis, Emmanuel

    2017-03-01

    We report on a new, single-step and scalable method to fabricate highly ordered, multi-directional and complex surface structures that mimic the unique morphological features of certain species found in nature. Biomimetic surface structuring was realized by exploiting the unique and versatile angular profile and the electric field symmetry of cylindrical vector (CV) femtosecond (fs) laser beams. It is shown that, highly controllable, periodic structures exhibiting sizes at nano-, micro- and dual- micro/nano scales can be directly written on Ni upon line and large area scanning with radial and azimuthal polarization beams. Depending on the irradiation conditions, new complex multi-directional nanostructures, inspired by the Shark’s skin morphology, as well as superhydrophobic dual-scale structures mimicking the Lotus’ leaf water repellent properties can be attained. It is concluded that the versatility and features variations of structures formed is by far superior to those obtained via laser processing with linearly polarized beams. More important, by exploiting the capabilities offered by fs CV fields, the present technique can be further extended to fabricate even more complex and unconventional structures. We believe that our approach provides a new concept in laser materials processing, which can be further exploited for expanding the breadth and novelty of applications.

  11. Atomic structures of Cd Te and Cd Se (110) surfaces

    Watari, K.; Ferraz, A.C.

    1996-01-01

    Results are reported based on the self-consistent density-functional theory, within the local-density approximation using ab-initio pseudopotentials of clean Cd Te and Cd Se (110) surfaces. We analyzed the trends for the equilibrium atomic structures, and the variations of the bond angles at the II-VI (110). The calculations are sensitive to the ionicity of the materials and the results are in agreement with the arguments which predict that the relaxed zinc-blend (110) surfaces should depend on ionicity. (author). 17 refs., 1 figs., 3 tabs

  12. Electronic structure of epitaxial chalcopyrite surfaces and interfaces for photovoltaics

    Hofmann, Andreas

    2012-01-01

    This thesis constitutes a comprehensive study of the surface physics of epitaxial CuInSe 2 films. It comprises analyses of the surface morphology and reconstruction, electronic band structure as well as hetero-junctions relevant to photovoltaic applications. Therefore, especially the aspect of stoichiometry variation from the CuInSe 2 to the copper-deficient defect phases was considered. Preparation and analysis was completely performed under ultra-high vacuum conditions in order to ensure the investigation of well-defined samples free of contaminants. For some of the analysis techniques, single-crystalline samples are indispensable: They allow for the determination of surface periodicity by low-energy electron diffraction (LEED). In combination with concentration depth profiling by angle-resolved x-ray photoemission, to types of surface reconstructions could be distinguished for the near-stoichiometric CuInSe 2 (112) surface. In the copper-rich case, it is stabilized by Cu In anti-site defects and on the indium-rich side by 2 V Cu defects, as predicted by surface total energy calculations by Jaffe and Zunger. Both configurations correspond to a c(4 x 2) reconstruction of the zinc blende type (111) surface. For the defect compound CuIn 3 Se 5 , a sphalerite order of the surface was found, which points at a weakening or absence of the chalcopyrite order in the bulk of the material. The unusual stability of the (112) surface could also be proven by comparison with the reconstruction and surface order of (001) and (220) surfaces. The results from surface analysis were used to measure the valence band structure of the epitaxial samples by synchrotron-based angle-resolved photoelectron spectroscopy. The CuInSe 2 (001) surface gives access to the high symmetry directions Γ-T and Γ-N of momentum space. By contrasting the data obtained for the stoichiometric surface with the copper-poor defect compound, a reduction of the valence band dispersion and a broadening of

  13. Electrostatic cloaking of surface structure for dynamic wetting

    Shiomi, Junichiro; Nita, Satoshi; Do-Quang, Minh; Wang, Jiayu; Chen, Yu-Chung; Suzuki, Yuji; Amberg, Gustav

    2017-11-01

    Dynamic wetting problems are fundamental to the understanding of the interaction between liquids and solids. Even in a superficially simple experimental situation, such as a droplet spreading over a dry surface, the result may depend not only on the liquid properties but also strongly on the substrate-surface properties; even for macroscopically smooth surfaces, the microscopic geometrical roughness can be important. In addition, as surfaces may often be naturally charged, or electric fields are used to manipulate fluids, electric effects are crucial components that influence wetting phenomena. Here we investigate the interplay between electric forces and surface structures in dynamic wetting. While surface microstructures can significantly hinder the spreading, we find that the electrostatics can ``cloak'' the microstructures, i.e. deactivate the hindering. We identify the physics in terms of reduction in contact-line friction, which makes the dynamic wetting inertial force dominant and insensitive to the substrate properties. This work was financially supported in part by, the Japan Society for the Promotion of Science, Swedish Governmental Agency for Innovation Systems, and the Japan Science and Technology Agency.

  14. Toward a Modular Ionic Liquid Platform for the Custom Design of Energetic Materials: Understanding How the Dual Nature of Ionic Liquids Relates Key Physical Properties to Target Structures

    2009-11-30

    Separations to Advanced Materials to Pharmaceuticals: Energetic and API Examples from the Ionic Liquid Cookbook" Presented by R. D. Rogers, before the 2nd...3322 (s), 3219 (s), 3144 (s), 1687 (m), 1571 (s), 1516 (s), 1468 (m), 1435 (m), 1380 (s), 1277 (s), 1205 (s), 1139 (s), 1104 (w), 1043 (w), 1014 (s

  15. Atomic and electronic structure of surfaces theoretical foundations

    Lannoo, Michel

    1991-01-01

    Surfaces and interfaces play an increasingly important role in today's solid state devices. In this book the reader is introduced, in a didactic manner, to the essential theoretical aspects of the atomic and electronic structure of surfaces and interfaces. The book does not pretend to give a complete overview of contemporary problems and methods. Instead, the authors strive to provide simple but qualitatively useful arguments that apply to a wide variety of cases. The emphasis of the book is on semiconductor surfaces and interfaces but it also includes a thorough treatment of transition metals, a general discussion of phonon dispersion curves, and examples of large computational calculations. The exercises accompanying every chapter will be of great benefit to the student.

  16. Wetting on micro-structured surfaces: modelling and optimization

    Cavalli, Andrea

    -patterns, and suggests that there is a balance between optimal wetting properties and mechanical robustness of the microposts. We subsequently analyse liquid spreading on surfaces patterned with slanted microposts. Such a geometry induces unidirectional liquid spreading, as observed in several recent experiments. Our...... liquid spreading and spontaneous drop removal on superhydrophobic surfaces. We do this by applying different numerical techniques, suited for the specific topic. We first consider superhydrophobicity, a condition of extreme water repellency associated with very large static contact angles and low roll......The present thesis deals with the wetting of micro-structured surfaces by various fluids, and its goal is to elucidate different aspects of this complex interaction. In this work we address some of the most relevant topics in this field such as superhydrophobicity, oleophobicity, unidirectional...

  17. Nonlinear surface waves at ferrite-metamaterial waveguide structure

    Hissi, Nour El Houda; Mokhtari, Bouchra; Eddeqaqi, Noureddine Cherkaoui; Shabat, Mohammed Musa; Atangana, Jacques

    2016-09-01

    A new ferrite slab made of a metamaterial (MTM), surrounded by a nonlinear cover cladding and a ferrite substrate, was shown to support unusual types of electromagnetic surface waves. We impose the boundary conditions to derive the dispersion relation and others necessary to formulate the proposed structure. We analyse the dispersion properties of the nonlinear surface waves and we calculate the associated propagation index and the film-cover interface nonlinearity. In the calculation, several sets of the permeability of the MTM are considered. Results show that the waves behaviour depends on the values of the permeability of the MTM, the thickness of the waveguide and the film-cover interface nonlinearity. It is also shown that the use of the singular solutions to the electric field equation allows to identify several new properties of surface waves which do not exist in conventional waveguide.

  18. Gradient limitation in accelerating structures imposed by surface melting

    Wilson, Perry B

    2003-01-01

    A rough picture is beginning to emerge of the physics behind the maximum gradient that can be sustained in an accelerating structure without producing surface damage at a level sufficient to cause a measurable change in the rf properties of the structure. Field emission sites are known to trigger the formation of so-called plasma spots in regions of high dc or rf surface electric fields. A single plasma spot has a finite lifetime (∼ 20-50ns) and leaves behind a single crater. In the rf case, some fraction of the electrons emitted from the spot pick up energy from the rf field and back-bombard the area around the spot. Depending on the gradient, pulse length and available rf energy, multiple spots can form in close proximity. The combined back-bombardment power density from such a spot cluster can be sufficient to raise the surface temperature to the melting point in tens of nanoseconds over an area on the order of 100 microns in diameter. This molten area can now support a plasma capable of emitting several kiloamperes of electrons with an average energy of 50-100kV. This is sufficient beam power to collapse the field in a travelling structure in 30 ns or so. The plasma also exerts a tremendous pressure on the molten surface, sufficient to cause a macroscopic amount of material to migrate toward a region of lower surface field. Over time, this process can modify the profile of the iris tip and produce an unacceptable change in the phase shift per cell

  19. Fracture Resistance, Surface Defects and Structural Strength of Glass

    Rodichev, Y.M.; Veer, F.A.

    2010-01-01

    This paper poses the theory that the fracture resistance of basic float glass is dependent on it physicochemical properties and the surface defects fonned under the float glass production, glass processing and handling at the service conditions compose the aggregate basis for structural glass strength assessment. The effect of loading conditions, constructional and technological factors on the engineering strength of glass can be evaluated in certain cases using fracture mechanics with inform...

  20. An Algorithm for Investigating the Structure of Material Surfaces

    M. Toman

    2003-01-01

    Full Text Available The aim of this paper is to summarize the algorithm and the experience that have been achieved in the investigation of grain structure of surfaces of certain materials, particularly from samples of gold. The main parts of the algorithm to be discussed are:1. acquisition of input data,2. localization of grain region,3. representation of grain size,4. representation of outputs (postprocessing.

  1. Effect of surface structure on catalytic reactions: A sum frequency generation surface vibrational spectroscopy study

    McCrea, Keith R.

    2001-01-01

    In the results discussed above, it is clear that Sum Frequency Generation (SFG) is a unique tool that allows the detection of vibrational spectra of adsorbed molecules present on single crystal surfaces under catalytic reaction conditions. Not only is it possible to detect active surface intermediates, it is also possible to detect spectator species which are not responsible for the measured turnover rates. By correlating high-pressure SFG spectra under reaction conditions and gas chromatography (GC) kinetic data, it is possible to determine which species are important under reaction intermediates. Because of the flexibility of this technique for studying surface intermediates, it is possible to determine how the structures of single crystal surfaces affect the observed rates of catalytic reactions. As an example of a structure insensitive reaction, ethylene hydrogenation was explored on both Pt(111) and Pt(100). The rates were determined to be essentially the same. It was observed that both ethylidyne and di-(sigma) bonded ethylene were present on the surface under reaction conditions on both crystals, although in different concentrations. This result shows that these two species are not responsible for the measured turnover rate, as it would be expected that one of the two crystals would be more active than the other, since the concentration of the surface intermediate would be different on the two crystals. The most likely active intermediates are weakly adsorbed molecules such as(pi)-bonded ethylene and ethyl. These species are not easily detected because their concentration lies at the detection limit of SFG. The SFG spectra and GC data essentially show that ethylene hydrogenation is structure insensitive for Pt(111) and Pt(100). SFG has proven to be a unique and excellent technique for studying adsorbed species on single crystal surfaces under high-pressure catalytic reactions. Coupled with kinetic data obtained from gas chromatography measurements, it can

  2. Intelligent sampling for the measurement of structured surfaces

    Wang, J; Jiang, X; Blunt, L A; Scott, P J; Leach, R K

    2012-01-01

    Uniform sampling in metrology has known drawbacks such as coherent spectral aliasing and a lack of efficiency in terms of measuring time and data storage. The requirement for intelligent sampling strategies has been outlined over recent years, particularly where the measurement of structured surfaces is concerned. Most of the present research on intelligent sampling has focused on dimensional metrology using coordinate-measuring machines with little reported on the area of surface metrology. In the research reported here, potential intelligent sampling strategies for surface topography measurement of structured surfaces are investigated by using numerical simulation and experimental verification. The methods include the jittered uniform method, low-discrepancy pattern sampling and several adaptive methods which originate from computer graphics, coordinate metrology and previous research by the authors. By combining the use of advanced reconstruction methods and feature-based characterization techniques, the measurement performance of the sampling methods is studied using case studies. The advantages, stability and feasibility of these techniques for practical measurements are discussed. (paper)

  3. Electronic structures near surfaces of perovskite type oxides

    Hara, Toru

    2005-01-01

    This work is intended to draw attention to the origin of the electronic structures near surfaces of perovskite type oxides. Deep states were observed by ultraviolet photoelectron spectroscopic measurements. The film thickness dependent electronic structures near surfaces of (Ba 0.5 Sr 0.5 )TiO 3 thin films were observed. As for the 117-308 nm thick (Ba 0.5 Sr 0.5 )TiO 3 films, deep states were lying at 0.20, 0.55, and 0.85 eV below the quasi-fermi level, respectively. However, as for the 40 nm thick (Ba 0.5 Sr 0.5 )TiO 3 film, the states were overlapped. The A-site doping affected electronic structures near surfaces of SrTiO 3 single crystals. No evolution of deep states in non-doped SrTiO 3 single crystal was observed. However, the evolution of deep states in La-doped SrTiO 3 single crystal was observed

  4. Application of response surfaces for reliability analysis of marine structures

    Leira, Bernt J.; Holmas, Tore; Herfjord, Kjell

    2005-01-01

    Marine structures subjected to multiple environmental loads (i.e. waves, current, wind) are considered. These loads are characterized by a set of corresponding parameters. The structural fatigue damage and long-term response are expressed in terms of these environmental parameters based on application of polynomial response surfaces. For both types of analysis, an integration across the range of variation for all the environmental parameters is required. The location of the intervals which give rise to the dominant contribution for these integrals depends on the relative magnitude of the coefficients defining the polynomials. The required degree of numerical subdivision in order to obtain accurate results is also of interest. These issues are studied on a non-dimensional form. The loss of accuracy which results when applying response surfaces of too low order is also investigated. Response surfaces with cut-off limits at specific lower-bound values for the environmental parameters are further investigated. Having obtained general expressions on non-dimensional form, examples which correspond to specific response quantities for marine structures are considered. Typical values for the polynomial coefficients, and for the statistical distributions representing the environmental parameters, are applied. Convergence studies are subsequently performed for the particular example response quantities in order to make comparison with the general formulation. For the extreme response, the application of 'extreme contours' obtained from the statistical distributions of the environmental parameters is explored

  5. Simple surface structure determination from Fourier transforms of angle-resolved photoemission extended fine structure

    Zheng, Y. [Pennsylvania State Univ., University Park, PA (United States)]|[Lawrence Berkeley Lab., CA (United States); Shirley, D.A. [Pennsylvania State Univ., University Park, PA (United States)

    1995-02-01

    The authors show by Fourier analyses of experimental data, with no further treatment, that the positions of all the strong peaks in Fourier transforms of angle-resolved photoemission extended fine structure (ARPEFS) from adsorbed surfaces can be explicitly predicted from a trial structure with an accuracy of about {+-} 0.3 {angstrom} based on a single-scattering cluster model together with the concept of a strong backscattering cone, and without any additional analysis. This characteristic of ARPEFS Fourier transforms can be developed as a simple method for determining the structures of adsorbed surfaces to an accuracy of about {+-} 0.1 {angstrom}.

  6. Photoactive energetic materials

    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.

  7. Universal binding energy relation for cleaved and structurally relaxed surfaces

    Srirangarajan, Aarti; Datta, Aditi; Gandi, Appala Naidu; Ramamurty, U; Waghmare, U V

    2014-01-01

    The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress–displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements. (paper)

  8. Universal binding energy relation for cleaved and structurally relaxed surfaces.

    Srirangarajan, Aarti; Datta, Aditi; Gandi, Appala Naidu; Ramamurty, U; Waghmare, U V

    2014-02-05

    The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress-displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements.

  9. The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density.

    Varadwaj, Pradeep R; Marques, Helder M

    2010-03-07

    Spin-unrestricted DFT-X3LYP/6-311++G(d,p) calculations have been performed on a series of complexes of the form [Co(H(2)O)(6-n)(NH(3))(n)](2+) (n = 0-6) to examine their equilibrium gas-phase structures, energetics, and electronic properties in their quartet electronic ground states. In all cases Co(2+) in the energy-minimised structures is in a pseudo-octahedral environment. The calculations overestimate the Co-O and Co-N bond lengths by 0.04 and 0.08 A, respectively, compared to the crystallographically observed mean values. There is a very small Jahn-Teller distortion in the structure of [Co(H(2)O)(6)](2+) which is in contrast to the very marked distortions observed in most (but not all) structures of this cation that have been observed experimentally. The successive replacement of ligated H(2)O by NH(3) leads to an increase in complex stability by 6 +/- 1 kcal mol(-1) per additional NH(3) ligand. Calculations using UB3LYP give stabilisation energies of the complexes about 5 kcal mol(-1) smaller and metal-ligand bond lengths about 0.005 A longer than the X3LYP values since the X3LYP level accounts for the London dispersion energy contribution to the overall stabilisation energy whilst it is largely missing at the B3LYP level. From a natural population analysis (NPA) it is shown that the formation of these complexes is accompanied by ligand-to-metal charge transfer the extent of which increases with the number of NH(3) ligands in the coordination sphere of Co(2+). From an examination of the topological properties of the electron charge density using Bader's quantum theory of atoms in molecules it is shown that the electron density rho(c) at the Co-O bond critical points is generally smaller than that at the Co-N bond critical points. Hence Co-O bonds are weaker than Co-N bonds in these complexes and the stability increases as NH(3) replaces H(2)O in the metal's coordination sphere. Several indicators, including the sign and magnitude of the Laplacian of the

  10. Surface science study of selective ethylene epoxidation catalyzed by the Ag(110) surface: Structural sensitivity

    Campbell, C.T.

    1984-01-01

    The selective oxidation of ethylene to ethylene epoxide (C 2 H 4 +1/2O 2 →C 2 H 4 O) over Ag is the simplest example of kinetically controlled, selective heterogeneous catalysis. We have studied the steady-state kinetics and selectivity of this reaction for the first time on a clean, well-characterized Ag(110) surface by using a special apparatus which allows rapid (approx.20 s) transfer between a high-pressure catalytic microreactor and an ultrahigh vacuum surface analysis (AES, XPS, LEED, TDS) chamber. The effects of temperature and reactant pressures upon the rate and selectivity are virtually identical on Ag(110) and supported, high surface area Ag catalysts. The absolute specific rate (per Ag surface atom) is, however, some 100-fold higher for Ag(110) than for high surface area catalysts. This is related to the well-known structural sensitivity of this reaction. It is postulated that a small percentage of (110) planes (or [110]-like sites) are responsible for most of the catalytic activity of high surface area catalysts. The high activity of the (110) plane is attributed to its high sticking probability for dissociative oxygen adsorption, since the rate of ethylene epoxidation is shown in a related work [Ref. 1: C. T. Campbell and M. T. Paffett, Surf. Sci. (in press)] to be proportional to the coverage of atomically adsorbed oxygen at constant temperature and ethylene pressure

  11. Nitrogen-Rich Energetic Metal-Organic Framework: Synthesis, Structure, Properties, and Thermal Behaviors of Pb(II Complex Based on N,N-Bis(1H-tetrazole-5-yl-Amine

    Qiangqiang Liu

    2016-08-01

    Full Text Available The focus of energetic materials is on searching for a high-energy, high-density, insensitive material. Previous investigations have shown that 3D energetic metal–organic frameworks (E-MOFs have great potential and advantages in this field. A nitrogen-rich E-MOF, Pb(bta·2H2O [N% = 31.98%, H2bta = N,N-Bis(1H-tetrazole-5-yl-amine], was prepared through a one-step hydrothermal reaction in this study. Its crystal structure was determined through single-crystal X-ray diffraction, Fourier transform infrared spectroscopy, and elemental analysis. The complex has high heat denotation (16.142 kJ·cm−3, high density (3.250 g·cm−3, and good thermostability (Tdec = 614.9 K, 5 K·min−1. The detonation pressure and velocity obtained through theoretical calculations were 43.47 GPa and 8.963 km·s−1, respectively. The sensitivity test showed that the complex is an impact-insensitive material (IS > 40 J. The thermal decomposition process and kinetic parameters of the complex were also investigated through thermogravimetry and differential scanning calorimetry. Non-isothermal kinetic parameters were calculated through the methods of Kissinger and Ozawa-Doyle. Results highlighted the nitrogen-rich MOF as a potential energetic material.

  12. Fouling of Structured Surfaces during Pool Boiling of Aqueous Solutions

    Esawy, M.

    2011-01-01

    Bubble characteristics in terms of density, size, frequency and motion are key factors that contribute to the superiority of nucleate pool boiling over the other modes of heat transfer. Nevertheless, if heat transfer occurs in an environment which is prone to fouling, the very same parameters may lead to accelerated deposit formation due to concentration effects beneath the growing bubbles. This has led heat exchanger designers frequently to maintain the surface temperature below the boiling point if fouling occurs, e.g. in thermal seawater desalination plants. The present study investigates the crystallization fouling of various structured surfaces during nucleate pool boiling of CaSO 4 solutions to shed light into their fouling behaviour compared with that of plain surfaces for the same operating conditions. As for the experimental part, a comprehensive set of clean and fouling experiments was performed rigorously. The structured tubes included low finned tubes of different fin densities, heights and materials and re-entrant cavity Turbo-B tube types.The fouling experiments were carried out at atmospheric pressure for different heat fluxes ranging from 100 to 300 k W/m 2 and CaSO 4 concentrations of 1.2 and 1.6 g/L. For the sake of comparison, similar runs were performed on plain stainless steel and copper tubes.Overall for the finned tubes, the experimental results showed a significant reduction of fouling resistances of up to 95% compared to those of the stainless steel and copper plain tubes. In addition, the scale formation that occurred on finned tubes was primarily a scattered and thin crystalline layer which differs significantly from those of plain tubes which suffered from a thick and homogenous layer of deposit with strong adhesion. Higher fin densities and lower fin heights always led to better antifouling performance for all investigated finned tubes. It was also shown that the surface material strongly affects the scale formation of finned tubes i

  13. Rupture of thin liquid films on structured surfaces.

    Ajaev, Vladimir S; Gatapova, Elizaveta Ya; Kabov, Oleg A

    2011-10-01

    We investigate stability and breakup of a thin liquid film on a solid surface under the action of disjoining pressure. The solid surface is structured by parallel grooves. Air is trapped in the grooves under the liquid film. Our mathematical model takes into account the effect of slip due to the presence of menisci separating the liquid film from the air inside the grooves, the deformation of these menisci due to local variations of pressure in the liquid film, and nonuniformities of the Hamaker constant which measures the strength of disjoining pressure. Both linear stability and strongly nonlinear evolution of the film are analyzed. Surface structuring results in decrease of the fastest growing instability wavelength and the rupture time. It is shown that a simplified description of film dynamics based on the standard formula for effective slip leads to significant deviations from the behavior seen in our simulations. Self-similar decay over several orders of magnitude of the film thickness near the rupture point is observed. We also show that the presence of the grooves can lead to instability in otherwise stable films if the relative groove width is above a critical value, found as a function of disjoining pressure parameters.

  14. Surface structure and tribology of legless squamate reptiles.

    Abdel-Aal, Hisham A

    2018-03-01

    Squamate reptiles (around 10,000 species of snakes and lizards) comprise a myriad of distinct terrestrial vertebrates. The diversity within this biological group offers a great opportunity for customized bio-inspired solutions that address a variety of current technological problems especially within the realm of surface engineering and tribology. One subgroup within squamata is of interest in that context, namely the legless reptiles (mainly snakes and few lizards). The promise of that group lies within their functional adaptation as manifested in optimized surface designs and locomotion that is distinguished by economy of effort even when functioning within hostile tribological environments. Legless reptiles are spread over a wide range in the planet, this geographical diversity demands customized response to local habitats. Customization, in turn, is facilitated through specialized surface design features. In legless reptiles, micro elements of texture, their geometry and topological layout advance mitigation of frictional effects both in locomotion and in general function. Lately, the synergy between functional traits and intrinsic surface features has emerged as focus of research across disciplines. Many investigations have sought to characterize the structural as well as the tribological response of legless species from an engineering point of view. Despite the sizable amount of data that have accumulated in the literature over the past two decades or so, no effort to review the available information, whence this review. This manuscript, therefore, endeavors to assess available data on surface metrology and tribological behavior of legless reptiles and to define aspects of that performance necessary to formulate an advanced paradigm for bio-inspired surface engineering. Copyright © 2017 Elsevier Ltd. All rights reserved.

  15. A Reconsideration of the Link between the Energetics of Water and of ATP Hydrolysis Energy in the Power Strokes of Molecular Motors in Protein Structures

    Wilfred F. Widdas

    2008-09-01

    Full Text Available Mechanical energy from oxygen metabolism by mammalian tissues has been studied since 1837. The production of heat by mechanical work was studied by Fick in about 1860. Prior to Fick’s work, energetics were revised by Joule’s experiments which founded the First Law of Thermodynamics. Fenn in 1923/24 found that frog muscle contractions generated extra heat proportional to the amount of work done in shortening the muscle. This was fully consistent with the Joule, Helmholtz concept used for the First Law of Thermodynamics. The link between the energetics of water and ATP hydrolysis in molecular motors is recommended for reconsideration.

  16. A DFT Structural Investigation of New Bimetallic PtSnx Surface Alloys Formed on the Pt(110) Surface and Their Interaction with Carbon Monoxide

    Zheng, Jian; Busch, Michael; Artiglia, Luca

    2016-01-01

    desorbs from the PtSnx surfaces at about 415-425 K compared to 495 K on the clean Pt(110). The energetics and geometry of the CO chemisorption sites have been studied by DFT calculations, obtaining an adsorption energy of 0.7-0.86 eV on p(3 x 1) and 0.9-1.05 eV on p(6 x 1). Overall our theoretical...... spectroscopy. Based on the experimental results and density functional theory (DFT) calculations, we propose atomic models for these surface alloys, which both consist of a highly corrugated row structure with a very similar surface motif. CO temperature-programmed desorption (TPD) experiments indicate that CO...

  17. Elucidating the role of surface passivating ligand structural parameters in hole wave function delocalization in semiconductor cluster molecules.

    Teunis, Meghan B; Nagaraju, Mulpuri; Dutta, Poulami; Pu, Jingzhi; Muhoberac, Barry B; Sardar, Rajesh; Agarwal, Mangilal

    2017-09-28

    This article describes the mechanisms underlying electronic interactions between surface passivating ligands and (CdSe) 34 semiconductor cluster molecules (SCMs) that facilitate band-gap engineering through the delocalization of hole wave functions without altering their inorganic core. We show here both experimentally and through density functional theory calculations that the expansion of the hole wave function beyond the SCM boundary into the ligand monolayer depends not only on the pre-binding energetic alignment of interfacial orbitals between the SCM and surface passivating ligands but is also strongly influenced by definable ligand structural parameters such as the extent of their π-conjugation [π-delocalization energy; pyrene (Py), anthracene (Anth), naphthalene (Naph), and phenyl (Ph)], binding mode [dithiocarbamate (DTC, -NH-CS 2 - ), carboxylate (-COO - ), and amine (-NH 2 )], and binding head group [-SH, -SeH, and -TeH]. We observe an unprecedentedly large ∼650 meV red-shift in the lowest energy optical absorption band of (CdSe) 34 SCMs upon passivating their surface with Py-DTC ligands and the trend is found to be Ph- wave function delocalization rather than carrier trapping and/or phonon-mediated relaxation. Taken together, knowledge of how ligands electronically interact with the SCM surface is crucial to semiconductor nanomaterial research in general because it allows the tuning of electronic properties of nanomaterials for better charge separation and enhanced charge transfer, which in turn will increase optoelectronic device and photocatalytic efficiencies.

  18. Simultaneous measurements of top surface and its underlying film surfaces in multilayer film structure.

    Ghim, Young-Sik; Rhee, Hyug-Gyo; Davies, Angela

    2017-09-19

    With the growth of 3D packaging technology and the development of flexible, transparent electrodes, the use of multilayer thin-films is steadily increasing throughout high-tech industries including semiconductor, flat panel display, and solar photovoltaic industries. Also, this in turn leads to an increase in industrial demands for inspection of internal analysis. However, there still remain many technical limitations to overcome for measurement of the internal structure of the specimen without damage. In this paper, we propose an innovative optical inspection technique for simultaneous measurements of the surface and film thickness corresponding to each layer of multilayer film structures by computing the phase and reflectance over a wide range of wavelengths. For verification of our proposed method, the sample specimen of multilayer films was fabricated via photolithography process, and the surface profile and film thickness of each layer were measured by two different techniques of a stylus profilometer and an ellipsometer, respectively. Comparison results shows that our proposed technique enables simultaneous measurements of the top surface and its underlying film surfaces with high precision, which could not be measured by conventional non-destructive methods.

  19. Laser-based structural sensing and surface damage detection

    Guldur, Burcu

    Damage due to age or accumulated damage from hazards on existing structures poses a worldwide problem. In order to evaluate the current status of aging, deteriorating and damaged structures, it is vital to accurately assess the present conditions. It is possible to capture the in situ condition of structures by using laser scanners that create dense three-dimensional point clouds. This research investigates the use of high resolution three-dimensional terrestrial laser scanners with image capturing abilities as tools to capture geometric range data of complex scenes for structural engineering applications. Laser scanning technology is continuously improving, with commonly available scanners now capturing over 1,000,000 texture-mapped points per second with an accuracy of ~2 mm. However, automatically extracting meaningful information from point clouds remains a challenge, and the current state-of-the-art requires significant user interaction. The first objective of this research is to use widely accepted point cloud processing steps such as registration, feature extraction, segmentation, surface fitting and object detection to divide laser scanner data into meaningful object clusters and then apply several damage detection methods to these clusters. This required establishing a process for extracting important information from raw laser-scanned data sets such as the location, orientation and size of objects in a scanned region, and location of damaged regions on a structure. For this purpose, first a methodology for processing range data to identify objects in a scene is presented and then, once the objects from model library are correctly detected and fitted into the captured point cloud, these fitted objects are compared with the as-is point cloud of the investigated object to locate defects on the structure. The algorithms are demonstrated on synthetic scenes and validated on range data collected from test specimens and test-bed bridges. The second objective of

  20. Full surface inspection methods regarding reinforcement corrosion of concrete structures

    Reichling, K.; Raupach, M.; Broomfield, J.; Gulikers, J.; L'Hostis, Valerie

    2013-01-01

    For reinforced concrete structures a localisation of all significant critical areas can only be done by a full surface inspection. The economic advantages are obvious: uncritical areas have not to be repaired expensively.The first step of the assessment should always be a visual inspection. The range of deterioration causes can be limited and the degree of deterioration may be estimated roughly. The inspection program can be adjusted to the requirements. By means of a full surface potential mapping areas with a high risk for chloride induced reinforcement corrosion can be localised, although no deteriorations are visually detectable at the concrete surface. In combination with concrete cover depth and resistivity measurements areas with corrosion promoting exposure conditions can be localised even if the reinforcement is not yet de-passivated. The following publication gives an overview about the essential full surface investigation methods to localise critical areas regarding corrosion of steel in concrete. The selection of methods is based on the inspection procedure given in reference 2. (authors)

  1. Forecast of nuclear energetics

    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.

  2. Homogenization models for thin rigid structured surfaces and films.

    Marigo, Jean-Jacques; Maurel, Agnès

    2016-07-01

    A homogenization method for thin microstructured surfaces and films is presented. In both cases, sound hard materials are considered, associated with Neumann boundary conditions and the wave equation in the time domain is examined. For a structured surface, a boundary condition is obtained on an equivalent flat wall, which links the acoustic velocity to its normal and tangential derivatives (of the Myers type). For a structured film, jump conditions are obtained for the acoustic pressure and the normal velocity across an equivalent interface (of the Ventcels type). This interface homogenization is based on a matched asymptotic expansion technique, and differs slightly from the classical homogenization, which is known to fail for small structuration thicknesses. In order to get insight into what causes this failure, a two-step homogenization is proposed, mixing classical homogenization and matched asymptotic expansion. Results of the two homogenizations are analyzed in light of the associated elementary problems, which correspond to problems of fluid mechanics, namely, potential flows around rigid obstacles.

  3. Structures and Functions of Pestivirus Glycoproteins: Not Simply Surface Matters

    Fun-In Wang

    2015-06-01

    Full Text Available Pestiviruses, which include economically important animal pathogens such as bovine viral diarrhea virus and classical swine fever virus, possess three envelope glycoproteins, namely Erns, E1, and E2. This article discusses the structures and functions of these glycoproteins and their effects on viral pathogenicity in cells in culture and in animal hosts. E2 is the most important structural protein as it interacts with cell surface receptors that determine cell tropism and induces neutralizing antibody and cytotoxic T-lymphocyte responses. All three glycoproteins are involved in virus attachment and entry into target cells. E1-E2 heterodimers are essential for viral entry and infectivity. Erns is unique because it possesses intrinsic ribonuclease (RNase activity that can inhibit the production of type I interferons and assist in the development of persistent infections. These glycoproteins are localized to the virion surface; however, variations in amino acids and antigenic structures, disulfide bond formation, glycosylation, and RNase activity can ultimately affect the virulence of pestiviruses in animals. Along with mutations that are driven by selection pressure, antigenic differences in glycoproteins influence the efficacy of vaccines and determine the appropriateness of the vaccines that are currently being used in the field.

  4. Structures and Functions of Pestivirus Glycoproteins: Not Simply Surface Matters.

    Wang, Fun-In; Deng, Ming-Chung; Huang, Yu-Liang; Chang, Chia-Yi

    2015-06-29

    Pestiviruses, which include economically important animal pathogens such as bovine viral diarrhea virus and classical swine fever virus, possess three envelope glycoproteins, namely Erns, E1, and E2. This article discusses the structures and functions of these glycoproteins and their effects on viral pathogenicity in cells in culture and in animal hosts. E2 is the most important structural protein as it interacts with cell surface receptors that determine cell tropism and induces neutralizing antibody and cytotoxic T-lymphocyte responses. All three glycoproteins are involved in virus attachment and entry into target cells. E1-E2 heterodimers are essential for viral entry and infectivity. Erns is unique because it possesses intrinsic ribonuclease (RNase) activity that can inhibit the production of type I interferons and assist in the development of persistent infections. These glycoproteins are localized to the virion surface; however, variations in amino acids and antigenic structures, disulfide bond formation, glycosylation, and RNase activity can ultimately affect the virulence of pestiviruses in animals. Along with mutations that are driven by selection pressure, antigenic differences in glycoproteins influence the efficacy of vaccines and determine the appropriateness of the vaccines that are currently being used in the field.

  5. Ultrafast electron dynamics at alkali/ice structures adsorbed on a metal surface

    Meyer, Michael

    2011-01-01

    The goal of this work is to study the interaction between excess electrons in water ice structures adsorbed on metal surfaces and other charged or neutral species, like alkali ions, or chemically reactive molecules, like chlorofluorocarbons (CFC), respectively. The excess electrons in the ice can interact with the ions directly or indirectly via the hydrogen bonded water molecules. In both cases the presence of the alkali influences the population, localization, and lifetime of electronic states of excess electrons in the ice adlayer. These properties are of great relevance when considering the highly reactive character of the excess electrons, which can mediate chemical reactions by dissociative electron attachment (DEA). The influence of alkali adsorption on electron solvation and transfer dynamics in ice structures is investigated for two types of adsorption configurations using femtosecond time-resolved two-photon photoelectron spectroscopy. In the first system alkali atoms are coadsorbed on top of a wetting amorphous ice film adsorbed on Cu(111). At temperatures between 60 and 100 K alkali adsorption leads to the formation of positively charged alkali ions at the ice/vacuum interface. The interaction between the alkali ions at the surface and the dipole moments of the surrounding water molecules results in a reorientation of the water molecules. As a consequence new electron trapping sites, i.e. at local potential minima, are formed. Photoinjection of excess electrons into these alkali-ion covered amorphous ice layers, results in the trapping of a solvated electron at an alkali-ion/water complex. In contrast to solvation in pure amorphous ice films, where the electrons are located in the bulk of the ice layer, solvated electrons at alkali-ion/water complexes are located at the ice/vacuum interface. They exhibit lifetimes of several picoseconds and show a fast energetic stabilization. With ongoing solvation, i.e. pump-probe time delay, the electron transfer is

  6. Response surface reconciliation method of bolted joints structure

    Yunus Mohd Azmi

    2017-01-01

    Full Text Available Structural joining methods such as bolted joints are commonly used for the assembly of structural components due to their simplicity and easy maintenance. Understandably, the dynamic characteristic of bolted joined structure is mainly influenced by the properties of their joints such as preload on the bolts and joints stiffness which alter the measured dynamics response of the structure. Therefore, the need to include the local effect of the bolted joints into the numerical model of the bolted joined structure is vitally important in order to represent the model accurately. In this paper, a few types of connector elements that can be used to represent the bolted joints such as CBAR, CBEAM and CELAS have been investigated numerically and experimentally. The initial numerical results of these element connectors are compared with the experimental results in term of natural frequencies and mode shapes. The comparative evaluation of numerical and the experimental data are performed in order to provide some insights of inaccuracies in the numerical model due to invalid assumption in the numerical modelling such as geometry, material properties, and boundary conditions. The discrepancies between both results (numerical and experimental data are then corrected using the response surface reconciliation method (RSRM through which the finite element model is altered in order to provide closer agreement with the measured data so that it can be used for subsequence analysis.

  7. A structural model for composite rotor blades and lifting surfaces

    Rehfield, Lawrence W.; Atilgan, Ali R.

    1987-01-01

    Composite material systems are currently candidates for aerospace structures, primarily for the design flexibiity they offer i.e., it is possible to tailor the material and manufacturing approach to the application. Two notable examples are the wing of the Grumman/USAF/DARPA X-29 and rotor blades under development by the U.S.A. Aerostructures Directorate (AVSCOM), Langley Research Center. A working definition of elastic or structural tailoring is the use of structural concept, fiber orientation, ply stacking sequence, and a blend of materials to achieve specific performance goals. In the design process, choices of materials and dimensions are made which produce specific response characteristics which permit the selected goals to be achieved. Common choices for tailoring goals are preventing instabilities or vibration resonances or enhancing damage tolerance. An essential, enabling factor in the design of tailored composite structures is structural modeling that accurately, but simply, characterizes response. The objective of this paper is to improve the single-cell beam model for composite rotor blades or lifting surfaces and to demonstrate its usefullness in applications.

  8. Solar energetic particles: observational studies and magnetohydrodynamic simulation

    Masson, S.

    2010-10-01

    Solar activity manifests itself through highly dynamical events, such as flares and coronal mass ejections, which result in energy release by magnetic reconnection. This thesis focuses on two manifestations of this energy release: solar energetic particles and dynamics of magnetic reconnection. The first part of my work consists in the detailed temporal analysis of several electromagnetic signatures, produced by energetic particles in the solar atmosphere, with respect to the energetic particle flux at Earth. Using multi-instrument observations, I highlighted that particles can be accelerated by the flare to relativistic energies during a specific episode of acceleration in the impulsive phase. This showed that particles traveled a longer path length than the theoretical length generally assumed. Using in-situ measurements of magnetic field and plasma, I identified the interplanetary magnetic field for 10 particle events, and performing a velocity dispersion analysis I obtained the interplanetary length traveled by particles. I showed that the magnetic structure of the interplanetary medium play a crucial role in the association of the particle flux at Earth and the acceleration signatures of particles at the Sun. The second part of my work focuses on the dynamics of magnetic reconnection. Observationally, the best evidence for magnetic reconnection is the appearance of brightnesses at the solar surface. Performing the first data-driven 3 dimensional magneto-hydrodynamic (MHD) simulation of an observed event, I discovered that the evolution of brightnesses can be explained by the succession of two different reconnection regimes, induced by a new topological association where null-point separatrix lines are embedded in quasi-separatrix layers. This new topological association induces a change of field line connectivity, but also a continuous reconnection process, leading to an apparent slipping motion of reconnected field lines. From a MHD simulation I showed that

  9. Intermolecular interactions involving C-H bonds, 3, Structure and energetics of the interaction between CH{sub 4} and CN{sup {minus}}

    Novoa, J.J.; Whangbo, Myung-Hwan [North Carolina State Univ., Raleigh, NC (United States). Dept. of Chemistry; Williams, J.M. [Argonne National Lab., IL (United States)

    1991-12-31

    On the basis of SCF and single reference MP2 calculations, the full potential energy surface of the interaction between CH{sub 4} and CN{sup {minus}} was studied using extended basis sets of up to near Hartree-Fock limit quality. Colinear arrangements C-N{sup {minus}}{hor_ellipsis}H-CH{sub 3} and N-C{sup {minus}}{hor_ellipsis}H-CH{sub 3} are found to be the only two energy minima. The binding energies of these two structures are calculated to be 2.5 and 2.1 kcal/mol, respectively, at the MP2 level. The full vibrational analyses of two structures show a red shift of about 30 cm{sup {minus}1} for the v{sub s} C-H stretching.

  10. 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

    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

  11. Enhanced surface structuring by ultrafast XUV/NIR dual action

    Jakubczak, Krzysztof; Mocek, Tomáš; Chalupský, Jaromír; Lee, G.H.; Kim, T.K.; Park, S.B.; Nam, Ch. H.; Hájková, Věra; Toufarová, Martina; Juha, Libor; Rus, Bedřich

    2011-01-01

    Roč. 13, č. 5 (2011), s. 1-12 ISSN 1367-2630 R&D Projects: GA AV ČR KAN300100702; GA MŠk(CZ) LC528; GA MŠk LA08024; GA ČR GC202/07/J008 Grant - others:AV ČR(CZ) M100100911 Institutional research plan: CEZ:AV0Z10100523 Keywords : XUV beam * ultrafast NIR laser pulses * high-order harmonics * laser-induced periodic surface structures Subject RIV: BH - Optics, Masers, Lasers Impact factor: 4.177, year: 2011 http://iopscience.iop.org/1367-2630/13/5/053049

  12. Structure determination by photoelectron diffraction of small molecules on surfaces

    Booth, N.A.

    1998-05-01

    The synchrotron radiation based technique of Photoelectron Diffraction (PhD) has been applied to three adsorption systems. Structure determinations, are presented for each system which involve the adsorption of small molecules on the low index {110} plane of single crystal Cu and Ni substrates. For the NH 3 -Cu(110) system PhD was successful in determining a N-Cu bondlength of 2.05 ± 0.03 A as well as values for the anisotropic vibrational amplitudes of the N and an expansion of the 1st to 2nd Cu substrate layer spacing from the bulk value of 0.08 ± 0.08 A. The most significant and surprising structural parameter determined for this system was that the N atom occupies an asymmetric adsorption site. Rather than being situated in the expected high symmetry atop site the N atom was found to be offset parallel to the surface by 0.37 ± 0.12 A in the [001] azimuth. In studying the glycine-Cu(110) system the adsorption structure of an amino-acid has been quantified. The local adsorption geometries of all the atoms involved in the molecule to surface bond have been determined. The glycine molecule is found to be bonded to the surface via both its amino and carboxylate functional groups. The molecule straddles two [11-bar0] rows of the Cu substrate. The two O atoms are found to be in identical sites both approximately atop Cu atoms on the [11-bar0] rows offset parallel to the surface by 0.80 ± 0.05 A in the [001] azimuth, the O-Cu bondlength was found to be 2.03 ± 0.05 A. The N atom was also found to adsorb in an approximately atop geometry but offset parallel to the surface by 0.24 ± 0.10A in the [11-bar0] direction, the N-Cu bondlength was found to be 2.05± 0.05 A. PhD was unsuccessful in determining the positions of the two C atoms that form a bridge between the two functional groups bonded to the surface due to difficulties in separating the two inequivalent contributions to the final intensity modulation function. For the CN-Ni(110) system both PhD and Near Edge

  13. Energetic Techniques For Planetary Defense

    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.

  14. Aerial energetic residue data from JBER C4 testing

    U.S. Environmental Protection Agency — Aerially-collected energetic residues from surface detonation of C4. This dataset is associated with the following publication: Walsh, M., B. Gullett, M. Walsh, M....

  15. Surface topographical and structural analysis of Ag+-implanted polymethylmethacrylate

    Arif, Shafaq; Rafique, M. Shahid; Saleemi, Farhat; Naab, Fabian; Toader, Ovidiu; Sagheer, Riffat; Bashir, Shazia; Zia, Rehana; Siraj, Khurram; Iqbal, Saman

    2016-01-01

    Specimens of polymethylmethacrylate (PMMA) were implanted with 400-keV Ag + ions at different ion fluences ranging from 1 × 10 14 to 5 × 10 15 ions/cm 2 using a 400-kV NEC ion implanter. The surface topographical features of the implanted PMMA were investigated by a confocal microscope. Modifications in the structural properties of the implanted specimens were analyzed in comparison with pristine PMMA by X-ray diffraction (XRD) and Raman spectroscopy. UV–Visible spectroscopy was applied to determine the effects of ion implantation on optical transmittance of the implanted PMMA. The confocal microscopic images revealed the formation of hillock-like microstructures along the ion track on the implanted PMMA surface. The increase in ion fluence led to more nucleation of hillocks. The XRD pattern confirmed the amorphous nature of pristine and implanted PMMA, while the Raman studies justified the transformation of Ag + -implanted PMMA into amorphous carbon at the ion fluence of ⩾5 × 10 14 ions/cm 2 . Moreover, the decrease in optical transmittance of PMMA is associated with the formation of hillocks and ion-induced structural modifications after implantation.

  16. Detection for flatness of large surface based on structured light

    He, Wenyan; Cao, Xuedong; Long, Kuang; Peng, Zhang

    2016-09-01

    In order to get flatness of a large plane, this paper set up a measurement system, composed by Line Structured Light, imaging system, CCD, etc. Line Structured Light transmits parallel fringes at a proper angle onto the plane which is measured; the imaging system and CCD locate above the plane to catch the fringes. When the plane is perfect, CCD will catch straight fringes; however, the real plane is not perfect; according to the theory of projection, the fringes caught by CCD will be distorted by convex and concave. Extract the center of line fringes to obtain the distortion of the fringe, according to the functional relationship between the distortion of fringes and the height which is measured, then we will get flatness of the entire surface. Data from experiment approached the analysis of theory. In the simulation, the vertical resolution is 0.0075 mm per pixel when measuring a plane of 400mm×400mm, choosing the size of CCD 4096×4096, at the angle 85°. Helped by sub-pixel, the precision will get the level of submicron. There are two obvious advantages: method of surface sampling can increase the efficiency for auto-repairing of machines; considering the center of fringe is required mainly in this system, as a consequence, there is no serious demand for back light.

  17. Surface, structural and tensile properties of proton beam irradiated zirconium

    Rafique, Mohsin; Chae, San; Kim, Yong-Soo, E-mail: yongskim@hanyang.ac.kr

    2016-02-01

    This paper reports the surface, structural and tensile properties of proton beam irradiated pure zirconium (99.8%). The Zr samples were irradiated by 3.5 MeV protons using MC-50 cyclotron accelerator at different doses ranging from 1 × 10{sup 13} to 1 × 10{sup 16} protons/cm{sup 2}. Both un-irradiated and irradiated samples were characterized using Field Emission Scanning Electron Microscope (FESEM), X-ray Diffraction (XRD) and Universal Testing Machine (UTM). The average surface roughness of the specimens was determined by using Nanotech WSxM 5.0 develop 7.0 software. The FESEM results revealed the formation of bubbles, cracks and black spots on the samples’ surface at different doses whereas the XRD results indicated the presence of residual stresses in the irradiated specimens. Williamson–Hall analysis of the diffraction peaks was carried out to investigate changes in crystallite size and lattice strain in the irradiated specimens. The tensile properties such as the yield stress, ultimate tensile stress and percentage elongation exhibited a decreasing trend after irradiation in general, however, an inconsistent behavior was observed in their dependence on proton dose. The changes in tensile properties of Zr were associated with the production of radiation-induced defects including bubbles, cracks, precipitates and simultaneous recovery by the thermal energy generated with the increase of irradiation dose.

  18. Surface, structural and tensile properties of proton beam irradiated zirconium

    Rafique, Mohsin; Chae, San; Kim, Yong-Soo

    2016-02-01

    This paper reports the surface, structural and tensile properties of proton beam irradiated pure zirconium (99.8%). The Zr samples were irradiated by 3.5 MeV protons using MC-50 cyclotron accelerator at different doses ranging from 1 × 1013 to 1 × 1016 protons/cm2. Both un-irradiated and irradiated samples were characterized using Field Emission Scanning Electron Microscope (FESEM), X-ray Diffraction (XRD) and Universal Testing Machine (UTM). The average surface roughness of the specimens was determined by using Nanotech WSxM 5.0 develop 7.0 software. The FESEM results revealed the formation of bubbles, cracks and black spots on the samples' surface at different doses whereas the XRD results indicated the presence of residual stresses in the irradiated specimens. Williamson-Hall analysis of the diffraction peaks was carried out to investigate changes in crystallite size and lattice strain in the irradiated specimens. The tensile properties such as the yield stress, ultimate tensile stress and percentage elongation exhibited a decreasing trend after irradiation in general, however, an inconsistent behavior was observed in their dependence on proton dose. The changes in tensile properties of Zr were associated with the production of radiation-induced defects including bubbles, cracks, precipitates and simultaneous recovery by the thermal energy generated with the increase of irradiation dose.

  19. Physics with energetic radioactive ion beams

    Henning, W.F.

    1996-01-01

    Beams of short-lived, unstable nuclei have opened new dimensions in studies of nuclear structure and reactions. Such beams also provide key information on reactions that take place in our sun and other stars. Status and prospects of the physics with energetic radioactive beams are summarized

  20. Surface molecular aggregation structure and surface physicochemical properties of poly(fluoroalkyl acrylate) thin films

    Honda, K; Yamaguchi, H; Takahara, A; Kobayashi, M; Morita, M

    2008-01-01

    Effect of side chain length on the molecular aggregation states and surface properties of poly(fluoroalkyl acrylate)s [PFA-C y , where y is fluoromethylene number in R f group] thin films were systematically investigated. Spin-coated PFA-C y thin films were characterized by static and dynamic contact angle measurements, X-ray photoelectron spectroscopy (XPS), and grazing- incidence X-ray diffraction (GIXD). The receding contact angles showed small values for PFA-C y with short side chain (y≤6) and increased above y≥8. GIXD revealed that fluoroalkyl side chain of PFA-C y with y≥8 was crystallized and formed ordered structures at the surface region as well as bulk one. These results suggest that water repellent mechanism of PFA-C y can be attributed to the presence of highly ordered fluoroalkyl side chains at the outermost surfaces. The results of XPS in the dry and hydrated states and contact angle measurement in water support the mechanism of lowering contact angle for water by exposure of carbonyl group to the water interface through reorientation of short fluoroalkyl chains. The surface nanotextured PFA-C 8 through imprinting of anodic aluminum oxide mold showed extremely high hydrophobicity as well as high oleophobicity

  1. Sawteeth stabilization by energetic trapped ions

    Samain, A.; Edery, D.; Garbet, X.; Roubin, J.P.

    1991-01-01

    The analysis of a possible stabilization of sawteeth by a population of energetic ions is performed by using the Lagrangian of the electromagnetic perturbation. It is shown that the trapped component of such a population has a small influence compared to that of the passing component. The stabilization threshold is calculated assuming a non linear regime in the q=1 resonant layer. The energetic population must create a stable tearing structure if the average curvature effect on thermal particles in the layer is small. However, this effect decreases the actual threshold

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

    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.

  3. The effect of deposition energy of energetic atoms on the growth and structure of ultrathin amorphous carbon films studied by molecular dynamics simulations

    Wang, N

    2014-05-16

    The growth and structure of ultrathin amorphous carbon films was investigated by molecular dynamics simulations. The second-generation reactive-empirical-bond-order potential was used to model atomic interactions. Films with different structures were simulated by varying the deposition energy of carbon atoms in the range of 1-120 eV. Intrinsic film characteristics (e.g. density and internal stress) were determined after the system reached equilibrium. Short- and intermediate-range carbon atom ordering is examined in the context of atomic hybridization and ring connectivity simulation results. It is shown that relatively high deposition energy (i.e., 80 eV) yields a multilayer film structure consisting of an intermixing layer, bulk film and surface layer, consistent with the classical subplantation model. The highest film density (3.3 g cm-3), sp3 fraction (∼43%), and intermediate-range carbon atom ordering correspond to a deposition energy of ∼80 eV, which is in good agreement with experimental findings. © 2014 IOP Publishing Ltd.

  4. Physics of energetic ions

    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)

  5. Hydrophobic patches on protein surfaces

    Lijnzaad, P.

    2007-01-01

    Hydrophobicity is a prime determinant of the structure and function of proteins. It is the driving force behind the folding of soluble proteins, and when exposed on the surface, it is frequently involved in recognition and binding of ligands and other proteins. The energetic cost of

  6. The surface and deep structure of the waterfall illusion.

    Wade, Nicholas J; Ziefle, Martina

    2008-11-01

    The surface structure of the waterfall illusion or motion aftereffect (MAE) is its phenomenal visibility. Its deep structure will be examined in the context of a model of space and motion perception. The MAE can be observed following protracted observation of a pattern that is translating, rotating, or expanding/contracting, a static pattern appears to move in the opposite direction. The phenomenon has long been known, and it continues to present novel properties. One of the novel features of MAEs is that they can provide an ideal visual assay for distinguishing local from global processes. Motion during adaptation can be induced in a static central grating by moving surround gratings; the MAE is observed in the static central grating but not in static surrounds. The adaptation phase is local and the test phase is global. That is, localised adaptation can be expressed in different ways depending on the structure of the test display. These aspects of MAEs can be exploited to determine a variety of local/global interactions. Six experiments on MAEs are reported. The results indicated that relational motion is required to induce an MAE; the region adapted extends beyond that stimulated; storage can be complete when the MAE is not seen during the storage period; interocular transfer (IOT) is around 30% of monocular MAEs with phase alternation; large field spiral patterns yield MAEs with characteristic monocular and binocular interactions.

  7. The structure of organic langmuir films on liquid metal surfaces

    Kraack, H.; Deutsch, M.; Ocko, B.M.; Pershan, P.S.

    2003-01-01

    Langmuir films (LFs) on water have long been studied for their interest for basic science and their numerous applications in chemistry, physics, materials science and biology. We present here A-resolution synchrotron X-ray studies of the structure of stearic acid LFs on a liquid mercury surface. At low coverage, ≥110 A 2 /mol, a 2D gas phase of flat-lying molecules is observed. At high coverage, ≤23 A 2 /mol, two different hexatic phases of standing-up molecules are observed. At intermediate coverage, 52≤A≤110 A 2 /mol, novel single- and double-layered phases of flat-lying molecular dimers are found, exhibiting a 1D in-layer order. Such flat-lying phases were not hitherto observed in any LF. Measurements on LFs of fatty acids of other chain lengths indicate that this structure is generic to chain molecules on mercury, although the existence of some of the flat-lying phases, and the observed phase sequence, depend on the chain length. Organic LFs on Hg, and in particular the new flat-lying phases, should provide a broader nano-structural tunability range for molecular electronic device construction than most solid-supported self-assembled monolayers used at present

  8. Calculation of surface acoustic waves in a multilayered piezoelectric structure

    Zhang Zuwei; Wen Zhiyu; Hu Jing

    2013-01-01

    The propagation properties of the surface acoustic waves (SAWs) in a ZnO—SiO 2 —Si multilayered piezoelectric structure are calculated by using the recursive asymptotic method. The phase velocities and the electromechanical coupling coefficients for the Rayleigh wave and the Love wave in the different ZnO—SiO 2 —Si structures are calculated and analyzed. The Love mode wave is found to be predominantly generated since the c-axis of the ZnO film is generally perpendicular to the substrate. In order to prove the calculated results, a Love mode SAW device based on the ZnO—SiO 2 —Si multilayered structure is fabricated by micromachining, and its frequency responses are detected. The experimental results are found to be mainly consistent with the calculated ones, except for the slightly larger velocities induced by the residual stresses produced in the fabrication process of the films. The deviation of the experimental results from the calculated ones is reduced by thermal annealing. (semiconductor physics)

  9. Depth-dependent and surface damages in MgAl sub 2 O sub 4 and MgO irradiated with energetic iodine ions

    Aruga, T; Ohmichi, T; Okayasu, S; Kazumata, Y; Jitsukawa, S

    2002-01-01

    Samples of polycrystalline ceramics of MgAl sub 2 O sub 4 irradiated at the ambient temperature with 85 MeV I sup 7 sup + iodine ions to doses up to 1x10 sup 1 sup 9 m sup - sup 2 is observed to be amorphized up to depths around 6 mu m from the ion-incident surface for a dose of 1.2x10 sup 1 sup 9 m sup - sup 2 , through a cross-sectional transmission electron microscopy. A step height of 1 mu m is formed across the border between the masked and irradiated regions of the surface. The height of the step is observed to increase sharply from the irradiated area towards the edge at the border, forming a peak as tall as 1.5 mu m. A glossy, silver-gray film with a thickness less than 0.1 mu m is unexpectedly observed to have formed on the surface of samples of MgAl sub 2 O sub 4 and MgO, in about 3.5 years aging after the irradiation to 1.2x10 sup 1 sup 9 m sup - sup 2 , being left untouched in the air. The film is easily peeled off along grain boundaries and found to be amorphous from the electron diffraction patt...

  10. Surface and interface electronic structure: Third year progress report, December 1, 1988--November 30, 1989

    Kevan, S.D.

    1989-01-01

    This paper discusses the following topics: linewidths of surface states and resonances; surface bonds and fermi surface of Pd(001); state-resonance transition of Ta(011); and electronic structure of W(010)-2H. 5 figs

  11. Electronic structure of benzene adsorbed on Ni and Cu surfaces

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

    1997-04-01

    Benzene has for a long time served as a prototype adsorption system of large molecules. It adsorbs with the molecular plane parallel to the surface. The bonding of benzene to a transition metal is typically viewed to involve the {pi} system. Benzene adsorbs weakly on Cu and strongly on Ni. It is interesting to study how the adsorption strength is reflected in the electronic structure of the adsorbate-substrate complex. The authors have used X-ray Emission (XE) and X-ray Absorption (XA) spectroscopies to selectively study the electronic states localized on the adsorbed benzene molecule. Using XES the occupied states can be studies and with XAS the unoccupied states. The authors have used beamline 8.0 and the Swedish endstation equipped with a grazing incidence x-ray spectrometer and a partial yield absorption detector. The resolution in the XES and XAS were 0.5 eV and 0.05 eV, respectively.

  12. Femtosecond laser surface structuring of molybdenum thin films

    Kotsedi, L., E-mail: Kotsedi@tlabs.ac.za [UNESCO-UNISA Africa Chair in Nanosciences-Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk ridge, PO Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), iThemba LABS-National Research Foundation, 1 Old Faure Road, Somerset West 7129, PO Box 722, Somerset West, Western Cape Province (South Africa); Mthunzi, P. [Council for Scientific and Industrial Research (CSIR), Biophotonics Lab: National Laser Centre Pretoria, 0001 (South Africa); Nuru, Z.Y. [UNESCO-UNISA Africa Chair in Nanosciences-Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk ridge, PO Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), iThemba LABS-National Research Foundation, 1 Old Faure Road, Somerset West 7129, PO Box 722, Somerset West, Western Cape Province (South Africa); Eaton, S.M. [Physics Department, Politecnico di Milano, Piazza Leonardo Da Vinci, 32, 20133 Milano (Italy); Center for Nano Science and Technology, Istituto Italiano di Tecnologia, Via Pascoli 70/3, 20133 Milano, Itala (Italy); Sechoghela, P.; Mongwaketsi, N. [UNESCO-UNISA Africa Chair in Nanosciences-Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk ridge, PO Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), iThemba LABS-National Research Foundation, 1 Old Faure Road, Somerset West 7129, PO Box 722, Somerset West, Western Cape Province (South Africa); Ramponi, R. [Institute for Photonics and Nanotechnologies (IFN)–CNR, Piazza Leanardo Da Vinci, 32, 20133 Milano (Italy); Maaza, M. [UNESCO-UNISA Africa Chair in Nanosciences-Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk ridge, PO Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), iThemba LABS-National Research Foundation, 1 Old Faure Road, Somerset West 7129, PO Box 722, Somerset West, Western Cape Province (South Africa)

    2015-10-30

    Highlights: • Color change of the molybdenum thin film from shinny to violet–yellowish color after laser irradiation at various laser powers. • Formation of the molybdenum dioxide coating after laser exposure, as confirmed by the X-ray diffraction spectrometry. • Selective solar absorbing nature of the laser exposed films. • Study of the binding energies is presented in this contribution using the XPS spectrometry. - Abstract: This contribution reports on the femtosecond surface structuring of molybdenum thin coatings deposited by electron beam evaporation onto Corning glass substrates. The 1-D type periodic grating lines created by such an ablation showed that the widths of the shallow grooves followed a logarithmic dependence with the laser energy incident on the molybdenum film. The electronic valence “x” of the created oxide surface layer MoO{sub x} was found to be incident laser power dependent via Rutherford backscattering spectrometry, X-ray photoelectron spectroscopy and X-ray diffraction investigations. Such a photo-induced MoO{sub x}–Mo nanocomposite exhibited effective selective solar absorption in the UV–vis–IR spectral range.

  13. Andrew Liehr and the structure of Jahn-Teller surfaces

    Chibotaru, Liviu F.; Iwahara, Naoya

    2017-01-01

    The present article is an attempt to draw attention to a seminal work by Andrew Liehr “Topological aspects of conformational stability problem” [1, 2] issued more than half century ago. The importance of this work stems from two aspects of static Jahn-Teller and pseudo-Jahn-Teller problems fully developed by the author. First, the work of Liehr offers an almost complete overview of adiabatic potential energy surfaces for most known Jahn-Teller problems including linear, quadratic and higher-order vibronic couplings. Second, and most importantly, it identifies the factors defining the structure of Jahn-Teller surfaces. Among them, one should specially mention the minimax principle stating that the distorted Jahn-Teller systems tend to preserve the highest symmetry consistent with the loss of their orbital degeneracy. We believe that the present short reminiscence not only will introduce a key Jahn-Teller scientist to the young members of the community but also will serve as a vivid example of how a complete understanding of a complex problem, which the Jahn-Teller effect certainly was in the beginning of 1960s, can be achieved. (paper)

  14. Micropatterned Azopolymer Surfaces Modulate Cell Mechanics and Cytoskeleton Structure.

    Rianna, Carmela; Ventre, Maurizio; Cavalli, Silvia; Radmacher, Manfred; Netti, Paolo A

    2015-09-30

    Physical and chemical characteristics of materials are important regulators of cell behavior. In particular, cell elasticity is a fundamental parameter that reflects the state of a cell. Surface topography finely modulates cell fate and function via adhesion mediated signaling and cytoskeleton generated forces. However, how topographies alter cell mechanics is still unclear. In this work we have analyzed the mechanical properties of peripheral and nuclear regions of NIH-3T3 cells on azopolymer substrates with different topographic patterns. Micrometer scale patterns in the form of parallel ridges or square lattices of surface elevations were encoded on light responsive azopolymer films by means of contactless optical methods. Cell mechanics was investigated by atomic force microscopy (AFM). Cells and consequently the cell cytoskeleton were oriented along the linear patterns affecting cytoskeletal structures, e.g., formation of actin stress fibers. Our data demonstrate that topographic substrate patterns are recognized by cells and mechanical information is transferred by the cytoskeleton. Furthermore, cytoskeleton generated forces deform the nucleus, changing its morphology that appears to be related to different mechanical properties in the nuclear region.

  15. 30 CFR 57.4530 - Exits for surface buildings and structures.

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Exits for surface buildings and structures. 57... Fire Prevention and Control Installation/construction/maintenance § 57.4530 Exits for surface buildings and structures. Surface buildings or structures in which persons work shall have a sufficient number...

  16. Reversible structural modulation of Fe-Pt bimetallic surfaces and its effect on reactivity.

    Ma, Teng; Fu, Qiang; Su, Hai-Yan; Liu, Hong-Yang; Cui, Yi; Wang, Zhen; Mu, Ren-Tao; Li, Wei-Xue; Bao, Xin-He

    2009-05-11

    Tunable surface: The surface structure of the Fe-Pt bimetallic catalyst can be reversibly modulated between the iron-oxide-rich Pt surface and the Pt-skin structure with subsurface Fe via alternating reduction and oxidation treatments (see figure). The regenerated active Pt-skin structure is active in reactions involving CO and/or O.

  17. Multi-Dimensional Damage Detection for Surfaces and Structures

    Williams, Martha; Lewis, Mark; Roberson, Luke; Medelius, Pedro; Gibson, Tracy; Parks, Steen; Snyder, Sarah

    2013-01-01

    Current designs for inflatable or semi-rigidized structures for habitats and space applications use a multiple-layer construction, alternating thin layers with thicker, stronger layers, which produces a layered composite structure that is much better at resisting damage. Even though such composite structures or layered systems are robust, they can still be susceptible to penetration damage. The ability to detect damage to surfaces of inflatable or semi-rigid habitat structures is of great interest to NASA. Damage caused by impacts of foreign objects such as micrometeorites can rupture the shell of these structures, causing loss of critical hardware and/or the life of the crew. While not all impacts will have a catastrophic result, it will be very important to identify and locate areas of the exterior shell that have been damaged by impacts so that repairs (or other provisions) can be made to reduce the probability of shell wall rupture. This disclosure describes a system that will provide real-time data regarding the health of the inflatable shell or rigidized structures, and information related to the location and depth of impact damage. The innovation described here is a method of determining the size, location, and direction of damage in a multilayered structure. In the multi-dimensional damage detection system, layers of two-dimensional thin film detection layers are used to form a layered composite, with non-detection layers separating the detection layers. The non-detection layers may be either thicker or thinner than the detection layers. The thin-film damage detection layers are thin films of materials with a conductive grid or striped pattern. The conductive pattern may be applied by several methods, including printing, plating, sputtering, photolithography, and etching, and can include as many detection layers that are necessary for the structure construction or to afford the detection detail level required. The damage is detected using a detector or

  18. Energetic particle physics with applications in fusion and space plasmas

    Cheng, C.Z.

    1997-01-01

    Energetic particle physics is the study of the effects of energetic particles on collective electromagnetic (EM) instabilities and energetic particle transport in plasmas. Anomalously large energetic particle transport is often caused by low frequency MHD instabilities, which are driven by these energetic particles in the presence of a much denser background of thermal particles. The theory of collective energetic particle phenomena studies complex wave-particle interactions in which particle kinetic physics involving small spatial and fast temporal scales can strongly affect the MHD structure and long-time behavior of plasmas. The difficulty of modeling kinetic-MHD multiscale coupling processes stems from the disparate scales which are traditionally analyzed separately: the macroscale MHD phenomena are studied using the fluid MHD framework, while microscale kinetic phenomena are best described by complicated kinetic theories. The authors have developed a kinetic-MHD model that properly incorporates major particle kinetic effects into the MHD fluid description. For tokamak plasmas a nonvariational kinetic-MHD stability code, the NOVA-K code, has been successfully developed and applied to study problems such as the excitation of fishbone and Toroidal Alfven Eigenmodes (TAE) and the sawtooth stabilization by energetic ions in tokamaks. In space plasmas the authors have employed the kinetic-MHD model to study the energetic particle effects on the ballooning-mirror instability which explains the multisatellite observation of the stability and field-aligned structure of compressional Pc 5 waves in the magnetospheric ring current plasma

  19. Surface science an introduction

    Hudson, John

    1991-01-01

    The whole field of surface science is covered in this work. Starting with a description of the structure and thermodynamics of clean surfaces, the book goes on to discuss kinetic theory of gases and molecular beam formation. This is followed by a largesection on gas-surface interactions, and another major section on energetic particle-surface interactions. The final chapter provides the background to crystal nucleation and growth. The approach adopted is interdisciplinary and slanted towards theexperimental side, with practical analytical techniques being used to illustrate general princi

  20. The interior structure of Ceres as revealed by surface topography

    Fu, Roger R.; Ermakov, Anton; Marchi, Simone; Castillo-Rogez, Julie C.; Raymond, Carol A.; Hager, Bradford; Zuber, Maria; King, Scott D.; Bland, Michael T.; De Sanctis, Maria Cristina; Preusker, Frank; Park, Ryan S.; Russell, Christopher T.

    2017-01-01

    Ceres, the largest body in the asteroid belt (940 km diameter), provides a unique opportunity to study the interior structure of a volatile-rich dwarf planet. Variations in a planetary body's subsurface rheology and density affect the rate of topographic relaxation. Preferential attenuation of long wavelength topography (≥150 km) on Ceres suggests that the viscosity of its crust decreases with increasing depth. We present finite element (FE) geodynamical simulations of Ceres to identify the internal structures and compositions that best reproduce its topography as observed by the NASA Dawn mission. We infer that Ceres has a mechanically strong crust with maximum effective viscosity ∼1025 Pa s. Combined with density constraints, this rheology suggests a crustal composition of carbonates or phyllosilicates, water ice, and at least 30 volume percent (vol.%) low-density, high-strength phases most consistent with salt and/or clathrate hydrates. The inference of these crustal materials supports the past existence of a global ocean, consistent with the observed surface composition. Meanwhile, we infer that the uppermost ≥60 km of the silicate-rich mantle is mechanically weak with viscosity <1021 Pa s, suggesting the presence of liquid pore fluids in this region and a low temperature history that avoided igneous differentiation due to late accretion or efficient heat loss through hydrothermal processes.

  1. Superhydrophobic hierarchically structured surfaces in biology: evolution, structural principles and biomimetic applications.

    Barthlott, W; Mail, M; Neinhuis, C

    2016-08-06

    A comprehensive survey of the construction principles and occurrences of superhydrophobic surfaces in plants, animals and other organisms is provided and is based on our own scanning electron microscopic examinations of almost 20 000 different species and the existing literature. Properties such as self-cleaning (lotus effect), fluid drag reduction (Salvinia effect) and the introduction of new functions (air layers as sensory systems) are described and biomimetic applications are discussed: self-cleaning is established, drag reduction becomes increasingly important, and novel air-retaining grid technology is introduced. Surprisingly, no evidence for lasting superhydrophobicity in non-biological surfaces exists (except technical materials). Phylogenetic trees indicate that superhydrophobicity evolved as a consequence of the conquest of land about 450 million years ago and may be a key innovation in the evolution of terrestrial life. The approximate 10 million extant species exhibit a stunning diversity of materials and structures, many of which are formed by self-assembly, and are solely based on a limited number of molecules. A short historical survey shows that bionics (today often called biomimetics) dates back more than 100 years. Statistical data illustrate that the interest in biomimetic surfaces is much younger still. Superhydrophobicity caught the attention of scientists only after the extreme superhydrophobicity of lotus leaves was published in 1997. Regrettably, parabionic products play an increasing role in marketing.This article is part of the themed issue 'Bioinspired hierarchically structured surfaces for green science'. © 2016 The Author(s).

  2. Superhydrophobic hierarchically structured surfaces in biology: evolution, structural principles and biomimetic applications

    Mail, M.; Neinhuis, C.

    2016-01-01

    A comprehensive survey of the construction principles and occurrences of superhydrophobic surfaces in plants, animals and other organisms is provided and is based on our own scanning electron microscopic examinations of almost 20 000 different species and the existing literature. Properties such as self-cleaning (lotus effect), fluid drag reduction (Salvinia effect) and the introduction of new functions (air layers as sensory systems) are described and biomimetic applications are discussed: self-cleaning is established, drag reduction becomes increasingly important, and novel air-retaining grid technology is introduced. Surprisingly, no evidence for lasting superhydrophobicity in non-biological surfaces exists (except technical materials). Phylogenetic trees indicate that superhydrophobicity evolved as a consequence of the conquest of land about 450 million years ago and may be a key innovation in the evolution of terrestrial life. The approximate 10 million extant species exhibit a stunning diversity of materials and structures, many of which are formed by self-assembly, and are solely based on a limited number of molecules. A short historical survey shows that bionics (today often called biomimetics) dates back more than 100 years. Statistical data illustrate that the interest in biomimetic surfaces is much younger still. Superhydrophobicity caught the attention of scientists only after the extreme superhydrophobicity of lotus leaves was published in 1997. Regrettably, parabionic products play an increasing role in marketing. This article is part of the themed issue ‘Bioinspired hierarchically structured surfaces for green science’. PMID:27354736

  3. Examination of the effect of blowing on the near-surface flow structure over a dimpled surface

    Borchetta, C. G.; Martin, A.; Bailey, S. C. C.

    2018-03-01

    The near surface flow over a dimpled surface with flow injection through it was documented using time-resolved particle image velocimetry. The instantaneous flow structure, time-averaged statistics, and results from snapshot proper orthogonal decomposition were used to examine the coherent structures forming near the dimpled surface. In particular, the modifications made to the flow structures by the addition of flow injection through the surface were studied. It was observed that without flow injection, inclined flow structures with alternating vorticity from neighboring dimples are generated by the dimples and advect downstream. This behavior is coupled with fluid becoming entrained inside the dimples, recirculating and ejecting away from the surface. When flow injection was introduced through the surface, the flow structures became more disorganized, but some of the features of the semi-periodic structures observed without flow injection were preserved. The structures with flow injection appear in multiple wall-normal layers, formed from vortical structures shed from upstream dimples, with a corresponding increase in the size of the advecting structures. As a result of the more complex flow field observed with flow injection, there was an increase in turbulent kinetic energy and Reynolds shear stress, with the Reynolds shear stress representing an increase in vertical transport of momentum by sweeping and ejecting motions that were not present without flow injection.

  4. Upper Mantle Structure beneath Afar: inferences from surface waves.

    Sicilia, D.; Montagner, J.; Debayle, E.; Lepine, J.; Leveque, J.; Cara, M.; Ataley, A.; Sholan, J.

    2001-12-01

    The Afar hotspot is related to one of the most important plume from a geodynamic point of view. It has been advocated to be the surface expression of the South-West African Superswell. Below the lithosphere, the Afar plume might feed other hotspots in central Africa (Hadiouche et al., 1989; Ebinger & Sleep, 1998). The processes of interaction between crust, lithosphere and plume are not well understood. In order to gain insight into the scientific issue, we have performed a surface-wave tomography covering the Horn of Africa. A data set of 1404 paths for Rayleigh waves and 473 paths for Love waves was selected in the period range 45-200s. They were collected from the permanent IRIS and GEOSCOPE networks and from the PASSCAL experiment, in Tanzania and Saudi Arabia. Other data come from the broadband stations deployed in Ethiopia and Yemen in the framework of the French INSU program ``Horn of Africa''. The results presented here come from a path average phase velocities obtained with a method based on a least-squares minimization (Beucler et al., 2000). The local phase velocity distribution and the azimuthal anisotropy were simultaneously retrieved by using the tomographic technique of Montagner (1986). A correction of the data is applied according to the crustal structure of the 3SMAC model (Nataf & Ricard, 1996). We find low velocities down to 200 km depth beneath the Red Sea, the Gulf of Aden, Afars, the Ethiopian Plateau and southern Arabia. High velocities are present in the eastern Arabia and the Tanzania Craton. The anisotropy beneath Afar seems to be complex, but enables to map the flow pattern at the interface lithosphere-asthenosphere. The results presented here are complementary to those obtained by Debayle et al. (2001) at upper-mantle transition zone depths using waveform inversion of higher Rayle igh modes.

  5. Recent Results from Analysis of Flow Structures and Energy Modes Induced by Viscous Wave around a Surface-Piercing Cylinder

    Giancarlo Alfonsi

    2017-01-01

    Full Text Available Due to its relevance in ocean engineering, the subject of the flow field generated by water waves around a vertical circular cylinder piercing the free surface has recently started to be considered by several research groups. In particular, we studied this problem starting from the velocity-potential framework, then the implementation of the numerical solution of the Euler equations in their velocity-pressure formulation, and finally the performance of the integration of the Navier-Stokes equations in primitive variables. We also developed and applied methods of extraction of the flow coherent structures and most energetic modes. In this work, we present some new results of our research directed, in particular, toward the clarification of the main nonintuitive character of the phenomenon of interaction between a wave and a surface-piercing cylinder, namely, the fact that the wave exerts its maximum force and exhibits its maximum run-up on the cylindrical obstacle at different instants. The understanding of this phenomenon becomes of crucial importance in the perspective of governing the entity of the wave run-up on the obstacle by means of wave-flow-control techniques.

  6. On understanding the relationship between structure in the potential surface and observables in classical dynamics: A functional sensitivity analysis approach

    Judson, R.S.; Rabitz, H.

    1987-01-01

    The relationship between structure in the potential surface and classical mechanical observables is examined by means of functional sensitivity analysis. Functional sensitivities provide maps of the potential surface, highlighting those regions that play the greatest role in determining the behavior of observables. A set of differential equations for the sensitivities of the trajectory components are derived. These are then solved using a Green's function method. It is found that the sensitivities become singular at the trajectory turning points with the singularities going as eta -3 /sup // 2 , with eta being the distance from the nearest turning point. The sensitivities are zero outside of the energetically and dynamically allowed region of phase space. A second set of equations is derived from which the sensitivities of observables can be directly calculated. An adjoint Green's function technique is employed, providing an efficient method for numerically calculating these quantities. Sensitivity maps are presented for a simple collinear atom--diatom inelastic scattering problem and for two Henon--Heiles type Hamiltonians modeling

  7. Energetics of bacterial photosynthesis.

    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.

  8. Energetic cost of communication.

    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.

  9. Energetics Manufacturing Technology Center (EMTC)

    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...

  10. Energetic Particles Dynamics in Mercury's Magnetosphere

    Walsh, Brian M.; Ryou, A.S.; Sibeck, D. G.; Alexeev, I. I.

    2013-01-01

    We investigate the drift paths of energetic particles in Mercury's magnetosphere by tracing their motion through a model magnetic field. Test particle simulations solving the full Lorentz force show a quasi-trapped energetic particle population that gradient and curvature drift around the planet via "Shabansky" orbits, passing though high latitudes in the compressed dayside by equatorial latitudes on the nightside. Due to their large gyroradii, energetic H+ and Na+ ions will typically collide with the planet or the magnetopause and will not be able to complete a full drift orbit. These simulations provide direct comparison for recent spacecraft measurements from MESSENGER. Mercury's offset dipole results in an asymmetric loss cone and therefore an asymmetry in particle precipitation with more particles precipitating in the southern hemisphere. Since the planet lacks an atmosphere, precipitating particles will collide directly with the surface of the planet. The incident charged particles can kick up neutrals from the surface and have implications for the formation of the exosphere and weathering of the surface

  11. Osteoblast growth behavior on porous-structure titanium surface

    Tian Yuan; Ding Siyang; Peng Hui; Lu Shanming; Wang Guoping; Xia Lu; Wang Peizhi

    2012-01-01

    Highlights: ► Micro-arc oxidation technology formed a porous feature on titanium surface. ► This porous surface accelerated adhesion, proliferation and differentiation compared with smooth surface. ► Osteogenesis-related proteins and genes were up regulated by this porous surface. ► It is anticipated that micro-arc oxidation surface could enhance osteoblastic activity and bone regeneration. - Abstract: A bioavailable surface generated by nano-technology could accelerate implant osteointegration, reduce healing time and enable implants to bear early loading. In this study, a nano-porous surface of titanium wafers was modified using micro-arc oxidation technique; surface of smooth titanium was used as control group. Surface characteristic was evaluated by investigating morphology, roughness and hydrophilicity of titanium wafers. In vitro studies, osteoblastic adhesion, proliferation and ALP activity, as well as gene and protein expressions relative to mineralization were assayed. Our results showed that a crater-liked nano-porous surface with greater roughness and better hydrophilicity were fabricated by micro-arc oxidation. It was further indicated that nano-porous surface could enhance adhesion, proliferation and ALP activity of osteoblasts compared with smooth surfaces. In addition, gene and protein expression of collagen-I, osteocalcin and osteopontin were also obviously increased. In summary, micro-arc oxidized techniques could form an irregular nano-porous morphology on implant surface which is favorable to improve osteoblastic function and prospected to be a potent modification of dental implant.

  12. Electronic structure of the chromium dioxide (001) surface

    Leuken, H. van; Groot, R.A. de

    1995-01-01

    Local-density calculations on the CrO2 (001) surface are reported. The half-metallic character of the bulk is found to be maintained at the surface. Surface states of oxygen p character at the top of the valence band for the semiconducting spin direction are discussed.

  13. Atomic structure of the SnO2 (110) surface

    Godin, T.J.; LaFemina, J.P.

    1991-12-01

    Using a tight-binding, total-energy model, we examine atomic relaxations of the ideal stoichiometric and reduced tin oxide (11) surfaces. In both cases we find a nearly bond-length conserving rumple of the top layer, and a smaller counter-relaxation of the second layer. These calculations show no evidence of surface states in the band gap for either surface

  14. Comparison of 3 methods on fabricating micro- /nano- structured surface on 3D mold cavity

    Zhang, Yang; Hansen, Hans Nørgaard; Bissacco, Giuliano

    2015-01-01

    The methods to manufacture micro- or nano- structures on surfaces have been an area of intense investigation. Demands are shown for technologies for surface structuring on real 3D parts in many fields. However, most technologies for the fabrication of micro-structured functional surfaces are still...... limited to flat or simple shaped geometries. In this paper, 3 approaches for fabricating micro and nano- structured surfaces on a mold cavity for injection moulding are investigated and compared. The first approach is to use pre-fabricated plate with micro-structured surface as an insert for the mold......, in this way micro holes (Ø4 μm) was obtained. The second approach is to produce the cavity part using anodizing process chain, and in this way sub-micro structures can be obtained all over the cavity surface. The third approach is to machine the surface inside the cavity directly by femtosecond laser combined...

  15. Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface

    Wolthers, M.; Di Tommaso, D.; Du, Z.; de Leeuw, N.H.

    2012-01-01

    Calcite–water interactions are important not only in carbon sequestration and the global carbon cycle, but also in contaminant behaviour in calcite-bearing host rock and in many industrial applications. Here we quantify the effect of variations in surface structure on calcite surface reactivity.

  16. The role of (sub)-surface oxygen on the surface electronic structure of hydrogen terminated (100) CVD diamond

    Deferme, W.; Tanasa, G.; Amir, J.; Haenen, K.; Nesladek, M.; Flipse, C.F.J.

    2006-01-01

    In this work, scanning tunnelling microscopy (STM) and scanning tunnelling spectroscopy (STS) were applied to investigate the surface morphol. and the surface electronic structure of plasma-treated (100)-oriented CVD diamond films. These films were hydrogenated using a conventional MWPE-CVD

  17. The development of surface topography by heavy ion sputtering

    Whitton, J.L.; Carter, G.

    1981-01-01

    The results of a detailed, systematic investigation of the development of energetic argon ion bombardment induced surface features on polycrystal and single crystal copper are presented. It is shown that the crystal structure itself is the dominant factor deciding the final form of surface topography. The earlier proposed ''necessary conditions'' for development of surface topography, viz. surface impurity, asperities, growth, surface migration and redeposition are shown to be unimportant under the clean conditions of the experiments. (Auth.)

  18. Propagation of liquid surface waves over finite graphene structured arrays of cylinders

    2011-01-01

    Based on the multiple scattering method,this paper investigates a benchmark problem of the propagation of liquid surface waves over finite graphene (or honeycomb) structured arrays of cylinders.Comparing the graphene structured array with the square structured and with triangle structured arrays,it finds that the finite graphene structure can produce more complete band gaps than the other finite structures,and the finite graphene structure has less localized ability than the other finite structures.

  19. Osteoblast growth behavior on porous-structure titanium surface

    Tian Yuan; Ding Siyang; Peng Hui; Lu Shanming; Wang Guoping [Research Institute of Stomatology, Nanjing Medical University, Nanjing 210029 (China); Xia Lu, E-mail: shelueia@yahoo.com.cn [Research Institute of Stomatology, Nanjing Medical University, Nanjing 210029 (China); Wang Peizhi, E-mail: wangpzi@sina.com [Research Institute of Stomatology, Nanjing Medical University, Nanjing 210029 (China)

    2012-11-15

    Highlights: Black-Right-Pointing-Pointer Micro-arc oxidation technology formed a porous feature on titanium surface. Black-Right-Pointing-Pointer This porous surface accelerated adhesion, proliferation and differentiation compared with smooth surface. Black-Right-Pointing-Pointer Osteogenesis-related proteins and genes were up regulated by this porous surface. Black-Right-Pointing-Pointer It is anticipated that micro-arc oxidation surface could enhance osteoblastic activity and bone regeneration. - Abstract: A bioavailable surface generated by nano-technology could accelerate implant osteointegration, reduce healing time and enable implants to bear early loading. In this study, a nano-porous surface of titanium wafers was modified using micro-arc oxidation technique; surface of smooth titanium was used as control group. Surface characteristic was evaluated by investigating morphology, roughness and hydrophilicity of titanium wafers. In vitro studies, osteoblastic adhesion, proliferation and ALP activity, as well as gene and protein expressions relative to mineralization were assayed. Our results showed that a crater-liked nano-porous surface with greater roughness and better hydrophilicity were fabricated by micro-arc oxidation. It was further indicated that nano-porous surface could enhance adhesion, proliferation and ALP activity of osteoblasts compared with smooth surfaces. In addition, gene and protein expression of collagen-I, osteocalcin and osteopontin were also obviously increased. In summary, micro-arc oxidized techniques could form an irregular nano-porous morphology on implant surface which is favorable to improve osteoblastic function and prospected to be a potent modification of dental implant.

  20. About Russian nuclear energetic perspectives

    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)

  1. Rural energetic development: cuban experience

    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

  2. Economical aspects of nuclear energetics

    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

  3. Modification on surface oxide layer structure and surface morphology of niobium by gas cluster ion beam treatments

    Wu, A.T.; Swenson, D.R.; Insepov, Z.

    2010-01-01

    Recently, it was demonstrated that significant reductions in field emission on Nb surfaces could be achieved by means of a new surface treatment technique called gas cluster ion beam (GCIB). Further study as shown in this paper revealed that GCIB treatments could modify surface irregularities and remove surface asperities leading to a smoother surface finish as demonstrated through measurements using a 3D profilometer, an atomic force microscope, and a scanning electron microscope. These experimental observations were supported by computer simulation via atomistic molecular dynamics and a phenomenological surface dynamics. Measurements employing a secondary ion mass spectrometry found that GCIB could also alter Nb surface oxide layer structure. Possible implications of the experimental results on the performance of Nb superconducting radio frequency cavities treated by GCIB will be discussed. First experimental results on Nb single cell superconducting radio frequency cavities treated by GCIB will be reported.

  4. Fabrication of Hierarchically Micro- and Nano-structured Mold Surfaces Using Laser Ablation for Mass Production of Superhydrophobic Surfaces

    Noh, Jiwhan; Lee, Jae-Hoon; Na, Suckjoo; Lim, Hyuneui; Jung, Dae-Hwan

    2010-10-01

    Many studies have examined the formation of surfaces with mixed patterns of micro- and nano-sized lotus leaves that have hydrophobic properties. In this study, micro- and nano-shapes such as lotus leaves were fabricated on a metal mold surface using laser ablation and ripple formation. A microstructure on the mold surface was replicated onto poly(dimethylsiloxane) (PDMS) using the polymer casting method to manufacture low-cost hydrophobic surfaces. A PDMS surface with micro- and nano-structures that were the inverse image of a lotus leaf showed hydrophobic characteristics (water contact angle: 157°). From these results, we deduced that portions of the microstructures were wet and that air gaps existed between the microstructures and the water drops. In this paper we suggest the possibility of the mass production of hydrophobic plastic surfaces and the development of a methodology for the hydrophobic texturing of various polymer surfaces, using the polymer casting method with laser-processed molds.

  5. Reinforcement Toolbox, a Parametric Reinforcement Modelling Tool for Curved Surface Structures

    Lauppe, J.; Rolvink, A.; Coenders, J.L.

    2013-01-01

    This paper presents a computational strategy and parametric modelling toolbox which aim at enhancing the design- and production process of reinforcement in freeform curved surface structures. The computational strategy encompasses the necessary steps of raising an architectural curved surface model

  6. Scanning moiré and spatial-offset phase-stepping for surface inspection of structures

    Yoneyama, S.; Morimoto, Y.; Fujigaki, M.; Ikeda, Y.

    2005-06-01

    In order to develop a high-speed and accurate surface inspection system of structures such as tunnels, a new surface profile measurement method using linear array sensors is studied. The sinusoidal grating is projected on a structure surface. Then, the deformed grating is scanned by linear array sensors that move together with the grating projector. The phase of the grating is analyzed by a spatial offset phase-stepping method to perform accurate measurement. The surface profile measurements of the wall with bricks and the concrete surface of a structure are demonstrated using the proposed method. The change of geometry or fabric of structures and the defects on structure surfaces can be detected by the proposed method. It is expected that the surface profile inspection system of tunnels measuring from a running train can be constructed based on the proposed method.

  7. The effect of deposition energy of energetic atoms on the growth and structure of ultrathin amorphous carbon films studied by molecular dynamics simulations

    Wang, N; Komvopoulos, K

    2014-01-01

    The growth and structure of ultrathin amorphous carbon films was investigated by molecular dynamics simulations. The second-generation reactive-empirical-bond-order potential was used to model atomic interactions. Films with different structures

  8. The elastic-plastic failure assessment diagram of surface cracked structure

    Ning, J.; Gao, Q.

    1987-01-01

    The simplified NLSM is able to calculate the EPFM parameters and failure assessment curve for the surface cracked structure correctly and conveniently. The elastic-plastic failure assessment curve of surface crack is relevant to crack geometry, loading form and material deformation behaviour. It is necessary to construct the EPFM failure assessment curve of the surface crack for the failure assessment of surface cracked structure. (orig./HP)

  9. THE POSSIBLE ROLE OF CORONAL STREAMERS AS MAGNETICALLY CLOSED STRUCTURES IN SHOCK-INDUCED ENERGETIC ELECTRONS AND METRIC TYPE II RADIO BURSTS

    Kong, Xiangliang; Chen, Yao; Feng, Shiwei; Wang, Bing; Du, Guohui [Shandong Provincial Key Laboratory of Optical Astronomy and Solar-Terrestrial Environment, and Institute of Space Sciences, Shandong University, Weihai, Shandong 264209 (China); Guo, Fan [Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Li, Gang, E-mail: yaochen@sdu.edu.cn [Department of Space Science and CSPAR, University of Alabama in Huntsville, Huntsville, AL 35899 (United States)

    2015-01-10

    Two solar type II radio bursts, separated by ∼24 hr in time, are examined together. Both events are associated with coronal mass ejections (CMEs) erupting from the same active region (NOAA 11176) beneath a well-observed helmet streamer. We find that the type II emissions in both events ended once the CME/shock fronts passed the white-light streamer tip, which is presumably the magnetic cusp of the streamer. This leads us to conjecture that the closed magnetic arcades of the streamer may play a role in electron acceleration and type II excitation at coronal shocks. To examine such a conjecture, we conduct a test-particle simulation for electron dynamics within a large-scale partially closed streamer magnetic configuration swept by a coronal shock. We find that the closed field lines play the role of an electron trap via which the electrons are sent back to the shock front multiple times and therefore accelerated to high energies by the shock. Electrons with an initial energy of 300 eV can be accelerated to tens of keV concentrating at the loop apex close to the shock front with a counter-streaming distribution at most locations. These electrons are energetic enough to excite Langmuir waves and radio bursts. Considering the fact that most solar eruptions originate from closed field regions, we suggest that the scenario may be important for the generation of more metric type IIs. This study also provides an explanation of the general ending frequencies of metric type IIs at or above 20-30 MHz and the disconnection issue between metric and interplanetary type IIs.

  10. Imprinted and injection-molded nano-structured optical surfaces

    Christiansen, Alexander Bruun; Højlund-Nielsen, Emil; Clausen, Jeppe Sandvik

    2013-01-01

    . In this paper, nanostructured polymer surfaces suitable for up-scalable polymer replication methods, such as imprinting/embossing and injection-molding, are discussed. The limiting case of injection-moulding compatible designs is investigated. Anti-reflective polymer surfaces are realized by replication...

  11. Assessment of Wind Turbine Structural Integrity using Response Surface Methodology

    Toft, Henrik Stensgaard; Svenningsen, Lasse; Moser, Wolfgang

    2016-01-01

    Highlights •A new approach to assessment of site specific wind turbine loads is proposed. •The approach can be applied in both fatigue and ultimate limit state. •Two different response surface methodologies have been investigated. •The model uncertainty introduced by the response surfaces...

  12. Surface and interface electronic structure: Sixth year activity report

    Kevan, S.D.

    1992-01-01

    Several productive runs were made on beamline U4A at NSLS. An upgrade of angle-resolved photoemission spectrometer was largely completed on the beamline. Progress was made on studies of surface states and reconstruction on Mo(001) and W(001), and of surface states and resonances on Pt(111)

  13. Droplet impact on superheated micro-structured surfaces

    Tran, Tuan; Staat, Erik-Jan; Susarrey Arce, A.; Foertsch, T.C.; van Houselt, Arie; Gardeniers, Johannes G.E.; Prosperetti, Andrea; Lohse, Detlef; Sun, Chao

    2013-01-01

    When a droplet impacts upon a surface heated above the liquid's boiling point, the droplet either comes into contact with the surface and boils immediately (contact boiling), or is supported by a developing vapor layer and bounces back (film boiling, or Leidenfrost state). We study the transition

  14. 3D silicon breast surface mapping via structured light profilometry

    Vairavan, R.; Ong, N. R.; Sauli, Z.; Kirtsaeng, S.; Sakuntasathien, S.; Shahimin, M. M.; Alcain, J. B.; Lai, S. L.; Paitong, P.; Retnasamy, V.

    2017-09-01

    Digital fringe projection technique is one of the promising optical methods for 3D surface imaging as it demonstrates non contact and non invasive characteristics. The potential of this technique matches the requirement for human body evaluation, as it is vital for disease diagnosis and for treatment option selection. Thus, the digital fringe projection has addressed this requirement with its wide clinical related application and studies. However, the application of this technique for 3D surface mapping of the breast is very minimal. Hence, in this work, the application of digital fringe projection for 3D breast surface mapping is reported. Phase shift fringe projection technique was utilized to perform the 3D breast surface mapping. Maiden results have confirmed the feasibility of using the digital fringe projection method for 3D surface mapping of the breast and it can be extended for breast cancer detection.

  15. Metrology of sub-micron structured polymer surfaces

    Quagliotti, Danilo; Tosello, Guido; Salaga, J.

    metal masters with different types of finish has been carried out.Four types of surface finish were considered: a) Diamond buff polishing. b) Grit paper polishing. c) Stone polishing. d) Dry blast polishing (see Fig. 1). Both master and replicated surfaces were measured using a laser scanning confocal...... of about 70 %. The worst amplitude replication was achieved for both diamond buff and grit paper polished surfaces with a replication fidelity around 50 %.The tendency is almost the same for slope replication but the replication fidelity values are lower: 70 % for stone polished surfaces. 50 % for dry...... evaluated according to ISO 15530-3:2011, adapted to optical measure-ments, and propagated to the replication fidelity.A good amplitude replication was achieved for stone polished surfaces with a replication fidelity larger than 90 %. The dry blast ones were evaluated with an amplitude replication fidelity...

  16. Surface structure determinations of crystalline ionic thin films grown on transition metal single crystal surfaces by low energy electron diffraction

    Roberts, Joel Glenn [Univ. of California, Berkeley, CA (United States)

    2000-05-01

    The surface structures of NaCl(100), LiF(100) and alpha-MgCl2(0001) adsorbed on various metal single crystals have been determined by low energy electron diffraction (LEED). Thin films of these salts were grown on metal substrates by exposing the heated metal surface to a molecular flux of salt emitted from a Knudsen cell. This method of investigating thin films of insulators (ionic salts) on a conducting substrate (metal) circumvents surface charging problems that plagued bulk studies, thereby allowing the use of electron-based techniques to characterize the surface.

  17. Fabrication and condensation characteristics of metallic superhydrophobic surface with hierarchical micro-nano structures

    Chu, Fuqiang; Wu, Xiaomin

    2016-05-01

    Metallic superhydrophobic surfaces have various applications in aerospace, refrigeration and other engineering fields due to their excellent water repellent characteristics. This study considers a simple but widely applicable fabrication method using a two simultaneous chemical reactions method to prepare the acid-salt mixed solutions to process the metal surfaces with surface deposition and surface etching to construct hierarchical micro-nano structures on the surface and then modify the surface with low surface-energy materials. Al-based and Cu-based superhydrophobic surfaces were fabricated using this method. The Al-based superhydrophobic surface had a water contact angle of 164° with hierarchical micro-nano structures similar to the lotus leaves. The Cu-based surface had a water contact angle of 157° with moss-like hierarchical micro-nano structures. Droplet condensation experiments were also performed on these two superhydrophobic surfaces to investigate their condensation characteristics. The results show that the Al-based superhydrophobic surface has lower droplet density, higher droplet jumping probability, slower droplet growth rate and lower surface coverage due to the more structured hierarchical structures.

  18. Self-consistent electronic structure of the contracted tungsten (001) surface

    Posternak, M.; Krakauer, H.; Freeman, A.J.

    1982-01-01

    Self-consistent linearized-augmented-plane-wave energy-band studies using the warped muffin-tin approximation for a seven-layer W(001) single slab with the surface-layer separation contracted by 6% of the bulk interlayer spacing are reported. Surface electronic structure, local densities of states, generalized susceptibility for the surface, work function, and core-level shifts are found to have insignificant differences with corresponding results for the unrelaxed surface. Several differences in surface states between theory and recent angle-resolved photoemission experiments are discussed in the light of new proposed models of the actual unreconstructed surface structure at high temperatures

  19. Structural colours and applications to anodised aluminium surfaces

    Johansen, Villads Egede

    to solve the problem. The problem is investigated by first reviewing existing work within colouration and visual appearance. This includes a study on how colours are perceived by humans and an investigation of the characteristics with which a surface appearance is properly described. Subsequently......, nanostructures and surface profiles are investigated using optimisation and topology optimisation in order to understand the limitations and design freedom of colour engineering. This is then followed by a study of the effect of disorder on a nanoscale level in order to tailor surface reflections for a smooth...

  20. Design of structurally colored surfaces based on scalar diffraction theory

    Johansen, Villads Egede; Andkjær, Jacob Anders; Sigmund, Ole

    2014-01-01

    In this paper we investigate the possibility of controlling the color and appearance of surfaces simply by modifying the height profile of the surface on a nanoscale level. The applications for such methods are numerous: new design possibilities for high-end products, color engraving on any highly...... reflective surface, paint-free text and coloration, UV-resistant coloring, etc. In this initial study, the main focus is on finding a systematic way to obtain these results. For now the simulation and optimization is based on a simple scalar diffraction theory model. From the results, several design issues...

  1. Electrical initiation of an energetic nanolaminate film

    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.

  2. Formation of Mn3O4(001) on MnO(001): Surface and interface structural stability

    Bayer, Veronika; Podloucky, Raimund; Franchini, Cesare; Allegretti, Francesco; Xu, Bo; Parteder, Georg; Ramsey, Michael G.; Surnev, Svetlozar; Netzer, Falko P.

    2007-01-01

    X-ray absorption and photoemission spectroscopies, high-resolution electron energy loss spectroscopy, spot profile analysis low energy electron diffraction, and density functional theory calculations are employed to study the growth of (001) oriented Mn 3 O 4 surfaces on a Pd(100)-supported MnO(001) substrate, with the Hausmannite planar lattice constants aligned along the [110] direction of the underlying MnO(001) support. We show that despite the rather large lattice mismatch, abrupt interfaces may exist between rocksalt MnO and Hausmannite. We argue that this process is facilitated by the relatively low computed strain energy and we propose realistic models for the interface. An atop site registry between the Mn(O) atoms of the oxygen rich Mn 3 O 4 termination and the MnO(001) O(Mn) atoms underneath is found to be the energetically most favorable configuration. The significant planar expansion is accompanied by a large compression of the Mn 3 O 4 vertical lattice constant, yielding structural distortion of the O-Mn-O octahedral axis. Spot profile analysis low energy electron diffraction experiments show that the conversion reaction proceeds easily in both directions, thus indicating the reversible redox character of the transition

  3. An automatic system to study sperm motility and energetics

    Shi, LZ; Nascimento, JM; Chandsawangbhuwana, C; Botvinick, EL; Berns, MW

    2008-01-01

    An integrated robotic laser and microscope system has been developed to automatically analyze individual sperm motility and energetics. The custom-designed optical system directs near-infrared laser light into an inverted microscope to create a single-point 3-D gradient laser trap at the focal spot of the microscope objective. A two-level computer structure is described that quantifies the sperm motility (in terms of swimming speed and swimming force) and energetics (measuring mid-piece membr...

  4. Tensioned Fabric Structures with Surface in the Form of Chen-Gackstatter

    Yee Hooi Min

    2016-01-01

    Full Text Available Form-finding has to be carried out for tensioned fabric structure in order to determine the initial equilibrium shape under prescribed support condition and prestress pattern. Tensioned fabric structures are normally designed to be in the form of equal tensioned surface. Tensioned fabric structure is highly suited to be used for realizing surfaces of complex or new forms. However, research study on a new form as a tensioned fabric structure has not attracted much attention. Another source of inspiration minimal surface which could be adopted as form for tensioned fabric structure is very crucial. The aim of this study is to propose initial equilibrium shape of tensioned fabric structures in the form of Chen-Gackstatter. Computational form-finding using nonlinear analysis method is used to determine the Chen-Gackstatter form of uniformly stressed surfaces. A tensioned fabric structure must curve equally in opposite directions to give the resulting surface a three dimensional stability. In an anticlastic doubly curved surface, the sum of all positive and all negative curvatures is zero. This study provides an alternative choice for structural designer to consider the Chen-Gackstatter applied in tensioned fabric structures. The results on factors affecting initial equilibrium shape can serve as a reference for proper selection of surface parameter for achieving a structurally viable surface.

  5. Structure of solid surfaces and of adsorbates by low-energy electron diffraction

    Somorjai, G.A.

    1977-01-01

    LEED theory has developed to the point where the diffraction beam intensities can be computed using the locations of the surface atoms as the only adjustable parameters. The position of atoms in many clean monatomic solid surfaces and the surface structures of ordered monolayers of adsorbed atoms have been determined this way. Surface crystallography studies are now extended to small hydrocarbon molecules that are adsorbed on metal surfaces. These studies are reviewed

  6. Surface morphology, structural and electrical properties of RF ...

    5

    electrical properties of RF sputtered ITO thin films deposited onto Si(100). .... scanning electron microscopy (SEM) surface images are shown along with the cross- ..... annealing effect”, J. of Alloys and Compounds 509, (2011) 6072-6076.

  7. Facile fabrication of dendritic silver structures and their surface ...

    have high sensitivity to surface enhanced Raman spectroscopy response. ... of interfaces and molecularly thin-films. SERS is a ... face plasmon polaritons, while the second is attributed ... 2.2 Fabrication and characterization of dendritic.

  8. Synthesis, Structure and Hirshfeld surface analysis, vibrational and ...

    3

    expression for dnorm, where two Hirshfeld surfaces touch, both will display a red spot identical in color intensity as well ... surface by using a red-blue-white color scheme: where red regions correspond to closer contacts and ..... A, Piskorz P, Komaromi I, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y,. 1. 2. 3. 4. 5. 6. 7.

  9. Ionic liquids at the surface of graphite: Wettability and structure

    Bordes, Emilie; Douce, Laurent; Quitevis, Edward L.; Pádua, Agílio A. H.; Costa Gomes, Margarida

    2018-05-01

    The aim of this work is to provide a better understanding of the interface between graphite and different molecular and ionic liquids. Experimental measurements of the liquid surface tension and of the graphite-liquid contact angle for sixteen ionic liquids and three molecular liquids are reported. These experimental values allowed the calculation of the solid/liquid interfacial energy that varies, for the ionic liquids studied, between 14.5 mN m-1 for 1-ethyl-3-methylimidazolium dicyanamide and 37.8 mN m-1 for 3-dodecyl-1-(naphthalen-1-yl)-1H-imidazol-3-ium tetrafluoroborate. Imidazolium-based ionic liquids with large alkyl side-chains or functionalized with benzyl groups seem to interact more favourably with freshly peeled graphite surfaces. Even if the interfacial energy seems a good descriptor to assess the affinity of a liquid for a carbon-based solid material, we conclude that both the surface tension of the liquid and the contact angle between the liquid and the solid can be significant. Molecular dynamics simulations were used to investigate the ordering of the ions near the graphite surface. We conclude that the presence of large alkyl side-chains in the cations increases the ordering of ions at the graphite surface. Benzyl functional groups in the cations lead to a large affinity towards the graphite surface.

  10. Energetic solar particles

    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.)

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

    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%

  12. Comparative study on two different seal surface structure for reactor pressure vessel sealing behavior

    Chen Jun; Xiong Guangming; Deng Xiaoyun

    2014-01-01

    The seal surface structure is very important to reactor pressure vessel (RPV) sealing behavior. In this paper, two 3-D RPV sealing analysis finite models have been established with different seal surface structures, in order to study the influence of two structures. The separation of RPV upper and lower flanges, bolt loads and etc. are obtained, which are used to evaluate the sealing behavior of the RPV. Meanwhile, the comparative analysis of safety margin of two seal surface structural had been done, which provides the theoretical basis for RPV seal structure design optimization. (authors)

  13. Calculation of the energetics of chemical reactions

    Dunning, T.H. Jr.; Harding, L.B.; Shepard, R.L.; Harrison, R.J.

    1988-01-01

    To calculate the energetics of chemical reactions we must solve the electronic Schroedinger equation for the molecular conformations of importance for the reactive encounter. Substantial changes occur in the electronic structure of a molecular system as the reaction progresses from reactants through the transition state to products. To describe these changes, our approach includes the following three elements: the use of multiconfiguration self-consistent field wave functions to provide a consistent zero-order description of the electronic structure of the reactants, transition state, and products; the use of configuration interaction techniques to describe electron correlation effects needed to provide quantitative predictions of the reaction energetics; and the use of large, optimized basis sets to provide the flexibility needed to describe the variations in the electronic distributions. With this approach we are able to study reactions involving as many as 5--6 atoms with errors of just a few kcal/mol in the predicted reaction energetics. Predictions to chemical accuracy, i.e., to 1 kcal/mol or less, are not yet feasible, although continuing improvements in both the theoretical methodology and computer technology suggest that this will soon be possible, at least for reactions involving small polyatomic species. 4 figs.

  14. Energetics of edge oxidization of graphene nanoribbons

    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.

  15. Superhydrophobic Natural and Artificial Surfaces-A Structural Approach.

    Avrămescu, Roxana-Elena; Ghica, Mihaela Violeta; Dinu-Pîrvu, Cristina; Prisada, Răzvan; Popa, Lăcrămioara

    2018-05-22

    Since ancient times humans observed animal and plants features and tried to adapt them according to their own needs. Biomimetics represents the foundation of many inventions from various fields: From transportation devices (helicopter, airplane, submarine) and flying techniques, to sports' wear industry (swimming suits, scuba diving gear, Velcro closure system), bullet proof vests made from Kevlar etc. It is true that nature provides numerous noteworthy models (shark skin, spider web, lotus leaves), referring both to the plant and animal kingdom. This review paper summarizes a few of "nature's interventions" in human evolution, regarding understanding of surface wettability and development of innovative special surfaces. Empirical models are described in order to reveal the science behind special wettable surfaces (superhydrophobic /superhydrophilic). Materials and methods used in order to artificially obtain special wettable surfaces are described in correlation with plants' and animals' unique features. Emphasis is placed on joining superhydrophobic and superhydrophilic surfaces, with important applications in cell culturing, microorganism isolation/separation and molecule screening techniques. Bio-inspired wettability is presented as a constitutive part of traditional devices/systems, intended to improve their characteristics and extend performances.

  16. A molecular surface science study of the structure of adsorbates on surfaces: Importance to lubrication

    Mate, C.M.

    1986-09-01

    The interaction and bonding of atoms and molecules on metal surfaces is explored under ultra-high vacuum conditions using a variety of surface science techniques: high resolution electron energy loss spectroscopy (HREELS), low energy electron diffraction (LEED), thermal desorption spectroscopy (TDS), Auger electron spectroscopy (AES), work function measurements, and second harmonic generation (SHG). 164 refs., 51 figs., 3 tabs

  17. Sol-Gel Manufactured Energetic Materials

    Simpson, Randall L.; Lee, Ronald S.; Tillotson, Thomas M.; Hrubesh, Lawrence W.; Swansiger, Rosalind W.; Fox, Glenn A.

    2005-05-17

    Sol-gel chemistry is used for the preparation of energetic materials (explosives, propellants and pyrotechnics) with improved homogeneity, and/or which can be cast to near-net shape, and/or made into precision molding powders. The sol-gel method is a synthetic chemical process where reactive monomers are mixed into a solution, polymerization occurs leading to a highly cross-linked three dimensional solid network resulting in a gel. The energetic materials can be incorporated during the formation of the solution or during the gel stage of the process. The composition, pore, and primary particle sizes, gel time, surface areas, and density may be tailored and controlled by the solution chemistry. The gel is then dried using supercritical extraction to produce a highly porous low density aerogel or by controlled slow evaporation to produce a xerogel. Applying stress during the extraction phase can result in high density materials. Thus, the sol-gel method can be used for precision detonator explosive manufacturing as well as producing precision explosives, propellants, and pyrotechnics, along with high power composite energetic materials.

  18. Use of structured surfaces for friction and wear control on bearing surfaces

    Wang, Ling

    2014-01-01

    Surface texturing with purposely made regular micropatterns on flat or curved surfaces, as opposed to random roughness inherited from machining processes, has attracted significant attention in recent years. At the 2013 World Tribology Congress in Turin alone there were over 40 presentations related to surface texturing for tribological applications, from magnetic hard discs and hydrodynamic bearings to artificial joints. Although surface texturing has been reported being successfully applied in industrial applications such as seals, pistons, and thrust pad bearings, the demand for robust design is still high. Etsion has recently reviewed the modeling research mainly conducted by his group Etsion I (2013 Friction 1 195–209). This paper aims to review the state-of-the-art development of surface texturing made by a wider range of researchers. (topical review)

  19. Plasmonic nanopillar structures for surface-enhanced raman scattering applications

    Rindzevicius, Tomas; Schmidt, Michael Stenbæk; Wu, Kaiyu

    2016-01-01

    have been utilized in surfaceenhanced Raman spectroscopy (SERS) for biological and chemical sensing. We present Au nanopillar (NP) SERS structures that are excellent for molecular detection. The NP structures can be fabricated using a simple two-step process. We analyze NP optical properties...

  20. Proposal for Certifying Expandable Planetary Surface Habitation Structures

    Dorsey, John T.

    2011-01-01

    A factor-of-safety (FS) of 4.0 is currently used to design habitation structures made from structural soft goods. This approach is inconsistent with using a FS of 2.0 for metallic and polymeric composite pressure vessels as well as soft good structures such as space suits and parachutes. This inconsistency arises by using the FS to improperly account for the unknown effects of a variety of environmental and loading uncertainties. Using a 4.0 FS not only results in additional structural mass, it also makes it difficult to gain insight into the limitations of the material and/or product form and thus, it becomes difficult to make improvements. In order to bring consistency to the design and certification of expandable habitat structures, the approach used by the Federal Aviation Administration (FAA) to certify polymeric composite aircraft structures is used as a model and point of departure. A draft certification plan for Expandable Habitat Structures is developed in this paper and offered as an option for placing habitats made from soft goods on an equal footing with other structural implementations.

  1. Energetics of bacterial adhesion

    Loosdrecht, M.C.M. van; Zehnder, A.J.B.

    1990-01-01

    For the description of bacterial adhesion phenomena two different physico-chemical approaches are available. The first one, based on a surface Gibbs energy balance, assumes intimate contact between the interacting surfaces. The second approach, based on colloid chemical theories (DLVO theory), allows for two types of adhesion: 1) secondary minimum adhesion, which is often weak and reversible, and 2) irreversible primary minimum adhesion. In the secondary minimum adhesion a thin water film remains present between the interacting surface. The merits of both approaches are discussed in this paper. In addition, the methods available to measure the physico-chemical surface characteristics of bacteria and the influence of adsorbing (in)organic compounds, extracellular polymers and cell surface appendages on adhesion are summarized. (author) 2 figs., 1 tab., 50 refs

  2. Energetic policies 2005-2030

    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.

  3. Analysis of the structural parameters that influence gas production from the Devonian shale. Annual progress report, 1979-1980. Volume II. Data repository and reports published during fiscal year 1979-1980: regional structure, surface structure, surface fractures, hydrology

    Negus-De Wys, J.; Dixon, J. M.; Evans, M. A.; Lee, K. D.; Ruotsala, J. E.; Wilson, T. H.; Williams, R. T.

    1980-10-01

    This volume comprises appendices giving regional structure data, surface structure data, surface fracture data, and hydrology data. The fracture data covers oriented Devonian shale cores from West Virginia, Ohio, Virginia, Pennsylvania, and Kentucky. The subsurface structure of the Eastern Kentucky gas field is also covered. (DLC)

  4. Surface potential domains on lamellar P3OT structures

    Perez-GarcIa, B [Departamento Fisica, Facultad de Quimica (Campus Espinardo), Universidad de Murcia, E-30100 Murcia (Spain); Abad, J [Departamento Fisica, Facultad de Quimica (Campus Espinardo), Universidad de Murcia, E-30100 Murcia (Spain); Urbina, A [Departamento Electronica, TecnologIa de Computadoras y Proyectos, Universidad Politecnica de Cartagena, E-30202 Cartagena (Spain); Colchero, J [Departamento Fisica, Facultad de Quimica (Campus Espinardo), Universidad de Murcia, E-30100 Murcia (Spain); Palacios-Lidon, E [Departamento Fisica, Facultad de Quimica (Campus Espinardo), Universidad de Murcia, E-30100 Murcia (Spain)

    2008-02-13

    In this work the electrostatic properties of poly(3-octylthiophene) thin films have been studied on a nanometer scale by means of electrostatic force microscopy and Kelvin probe microscopy (KPM). The KPM images reveal that different surface contact potential domains coexist on the polymer surface. This result, together with additional capacitance measurements, indicates that the potential domains are related to the existence of dipoles due to different molecular arrangements. Finally, capacitance measurements as a function of the tip-sample bias voltage show that in all regions large band bending effects take place.

  5. Photonic bandgap structures for long-range surface plasmon polaritons

    Bozhevolnyi, Sergey I.; Boltasseva, Alexandra; Søndergaard, Thomas

    2005-01-01

    Propagation of long-range surface plasmon polaritons (LR-SPPs) along periodically thickness-modulated metal stripes embedded in dielectric is studied both theoretically and experimentally for light wavelengths in the telecom range. We demonstrate that symmetric (with respect to the film surface) nm......-size thickness variations result in the pronounced band gap effect, and obtain very good agreement between measured and simulated (transmission and reflection) spectra. This effect is exploited to realize a compact wavelength add-drop filter with the bandwidth of -20 nm centered at 1550 nm. The possibilities...

  6. Surface potential domains on lamellar P3OT structures

    Perez-GarcIa, B; Abad, J; Urbina, A; Colchero, J; Palacios-Lidon, E

    2008-01-01

    In this work the electrostatic properties of poly(3-octylthiophene) thin films have been studied on a nanometer scale by means of electrostatic force microscopy and Kelvin probe microscopy (KPM). The KPM images reveal that different surface contact potential domains coexist on the polymer surface. This result, together with additional capacitance measurements, indicates that the potential domains are related to the existence of dipoles due to different molecular arrangements. Finally, capacitance measurements as a function of the tip-sample bias voltage show that in all regions large band bending effects take place

  7. Study of ultra-clean surfaces for accelerator structures

    Saito, K.; Noguchi, S.; Kako, E.

    1994-01-01

    For a TeV energy physics R and D on electron/positron linear colliders has been conducted hard at many laboratories from technologies of both normal conducting and superconducting. The high field gradient issue is a key to realize such a machine. Field emission limits seriously field gradient of rf cavities. Its cure is to eliminate particle contamination on cavity surfaces. It is a common issue in both normal conducting and superconducting cavities. We have started to study ultra-clean surfaces of niobium and copper applying semiconductor technologies. In this paper several results by various rinsing methods are presented and its relation with cavity performance is discussed. (author)

  8. Spectroscopic and calorimetric investigation of short and intermediate-range structures and energetics of amorphous SiCO, SiCN, and SiBCN polymer-derived ceramics

    Widgeon, Scarlett J.

    Polymer-derived ceramics (PDCs) are a new class of amorphous ceramics in the Si-B-C-N system that are synthesized by the pyrolysis of silicon-based organic polymers. PDCs are lightweight and are resistant to creep, crystallization, and oxidation at temperatures near 1800 K making them ideal for a variety of high temperature applications. In spite of being X-ray amorphous, these materials display structural heterogeneity at the nanometer length scale. Their structure and resulting properties can be drastically altered by the utilization of preceramic polymers with differing chemistry and architectures. Fundamental understanding of the atomic structure is critical in deciphering the structure-property relationships and ultimately in controlling their properties for specific engineering applications. The short-range atomic structure has been extensively investigated using a variety of techniques, however, the structures at length scales beyond next-nearest neighbors remained highly controversial. Here we report the results of a spectroscopic and calorimetric study of short and intermediate -range structure and energetic of SiOC and SiBCN PDCs derived from a wide variety of precursors. SiOC PDCs with different carbon contents were synthesized from polysiloxane precurors and their structures were studied using high-resolution 13C and 29Si nuclear magnetic resonance (NMR) spectroscopy. The results suggest that these PDCs consists of a continuous mass fractal backbone of corner-shared SiC xO4-x tetrahedral units with "voids" occupied by sp 2-hybridized graphitic carbon. The oxygen-rich SiCxO 4-x units are located at the interior of this backbone with a mass fractal dimension of ~ 2.5, while the carbon-rich units occupy the two-dimensional interface between the backbone and the free carbon nanodomains. Such fractal topology is expected to give rise to unusual mechanical and transport properties characteristic of fractal percolation networks. For example, elastic moduli and

  9. Structured light optical microscopy for three-dimensional reconstruction of technical surfaces

    Kettel, Johannes; Reinecke, Holger; Müller, Claas

    2016-04-01

    In microsystems technology quality control of micro structured surfaces with different surface properties is playing an ever more important role. The process of quality control incorporates three-dimensional (3D) reconstruction of specularand diffusive reflecting technical surfaces. Due to the demand on high measurement accuracy and data acquisition rates, structured light optical microscopy has become a valuable solution to solve this problem providing high vertical and lateral resolution. However, 3D reconstruction of specular reflecting technical surfaces still remains a challenge to optical measurement principles. In this paper we present a measurement principle based on structured light optical microscopy which enables 3D reconstruction of specular- and diffusive reflecting technical surfaces. It is realized using two light paths of a stereo microscope equipped with different magnification levels. The right optical path of the stereo microscope is used to project structured light onto the object surface. The left optical path is used to capture the structured illuminated object surface with a camera. Structured light patterns are generated by a Digital Light Processing (DLP) device in combination with a high power Light Emitting Diode (LED). Structured light patterns are realized as a matrix of discrete light spots to illuminate defined areas on the object surface. The introduced measurement principle is based on multiple and parallel processed point measurements. Analysis of the measured Point Spread Function (PSF) by pattern recognition and model fitting algorithms enables the precise calculation of 3D coordinates. Using exemplary technical surfaces we demonstrate the successful application of our measurement principle.

  10. CO adsorption on small Au{sub n} (n = 1–4) structures supported on hematite. I. Adsorption on iron terminated α-Fe{sub 2}O{sub 3} (0001) surface

    Pabisiak, Tomasz; Kiejna, Adam, E-mail: kiejna@ifd.uni.wroc.pl [Institute of Experimental Physics, University of Wrocław, Plac M. Borna 9, 50-204 Wrocław (Poland); Winiarski, Maciej J. [Institute of Experimental Physics, University of Wrocław, Plac M. Borna 9, 50-204 Wrocław (Poland); Institute of Low Temperature and Structure Research, Polish Academy of Sciences, ul. Okólna 2, 50-422 Wrocław (Poland)

    2016-01-28

    This is the first of two papers dealing with the adsorption of Au and formation of Au{sub n} nanostructures (n = 1–4) on hematite (0001) surface and adsorption of CO thereon. The stoichiometric Fe-terminated (0001) surface of hematite was investigated using density functional theory in the generalized gradient approximation of Perdew-Burke-Ernzerhof (PBE) form with Hubbard correction U, accounting for strong electron correlations (PBE+U). The structural, energetic, and electronic properties of the systems studied were examined for vertical and flattened configurations of Au{sub n} nanostructures adsorbed on the hematite surfaces. The flattened ones, which can be viewed as bilayer-like structures, were found energetically more favored than vertical ones. For both classes of structures the adsorption binding energy increases with the number of Au atoms in a structure. The adsorption of Au{sub n} induces charge rearrangement at the Au{sub n}/oxide contact which is reflected in work function changes. In most considered cases Au{sub n} adsorption increases the work function. A detailed analysis of the bonding electron charge is presented and the corresponding electron charge rearrangements at the contacts were quantified by a Bader charge analyses. The interaction of a CO molecule with the Au{sub n} nanostructures supported on α-Fe{sub 2}O{sub 3} (0001) and the oxide support was studied. It is found that the CO adsorption binding to the hematite supported Au{sub n} structures is more than twice as strong as to the bare hematite surface. Analysis of the Bader charges on the atoms showed that in each case CO binds to the most positively charged (cationic) atom of the Au{sub n} structure. Changes in the electronic structure of the Au{sub n} species and of the oxide support, and their consequences for the interactions with CO, are discussed.

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

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

    2004-01-01

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

  12. Fractal structure formation on the surfaces of solids subjected to high intensity electron and ion treatment

    Altajskij, M.V.; Ivanov, V.V.; Korenev, S.A.; Orelovich, O.L.; Puzynin, I.V.; Chernik, V.V.

    1997-01-01

    We discuss the results of scanning electron microscopy of surfaces of the solids subjected to high intensity electron and ion beam treatment. The appearance of fractal structures on the modified surfaces is shown. The fractal dimensions of these structures were estimated by box-counting algorithm

  13. Surface Nano Structures Manufacture Using Batch Chemical Processing Methods for Tooling Applications

    Tosello, Guido; Calaon, Matteo; Gavillet, J.

    2011-01-01

    The patterning of large surface areas with nano structures by using chemical batch processes to avoid using highenergy intensive nano machining processes was investigated. The capability of different surface treatment methods of creating micro and nano structured adaptable mould inserts for subse...

  14. Structural investigation of the ZnSe(001)-c(2×2) surface

    Weigand, W.; Müller, A.; Kilian, L.

    2003-01-01

    Zinc selenide is a model system for II-VI compound semiconductors. The geometric structure of the clean (001)-c(2x2) surface has recently been the subject of intense debate. We report here a surface x-ray-diffraction study on the ZnSe(001)-c(2x2) surface performed under ultrahigh vacuum using...

  15. Submerged Fixed Floating Structure under the Action of Surface Current

    Zhen Cui

    2018-01-01

    Full Text Available The implementation of floating structures has increased with the construction of new sluices for flood control. The overturning moment of floating structure and its influencing factors are the important parameters that determine the structural safety. It is essential to understand the overturning characteristics of these structures in currents. Based on hydrodynamic theory and equilibrium analysis, the hydraulic characteristics of a floating structure are discussed by means of theoretical analysis and experiments. A formula for the overturning moment is developed in terms of the time-averaged pressure on the structure. The corresponding parametric study aims to assess the effects of flow velocities, vertical positions, shape ratios and water levels on the overturning moment. The experimental results show that hydrodynamic factors have a significant influence on the overturning of the structure. Furthermore, a relationship is obtained between the overturning moment and the contributing parameters according to dimensional analysis and the linear fitting method of multidimensional ordinary least squares (OLS. The results predicted by the formula agree with the experimental results, demonstrating the potential for general applicability.

  16. Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations.

    Karthikeyan, S; Singh, Jiten N; Park, Mina; Kumar, Rajesh; Kim, Kwang S

    2008-06-28

    Important structural isomers of NH(4) (+)(H(2)O)(n=4,6) have been studied by using density functional theory, Moller-Plesset second order perturbation theory, and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. The zero-point energy (ZPE) correction to the complete basis set limit of the CCSD(T) binding energies and free energies is necessary to identify the low energy structures for NH(4) (+)(H(2)O)(n=4,6) because otherwise wrong structures could be assigned for the most probable structures. For NH(4) (+)(H(2)O)(6), the cage-type structure, which is more stable than the previously reported open structure before the ZPE correction, turns out to be less stable after the ZPE correction. In first principles Car-Parrinello molecular dynamics simulations around 100 K, the combined power spectrum of three lowest energy isomers of NH(4) (+)(H(2)O)(4) and two lowest energy isomers of NH(4) (+)(H(2)O)(6) explains each experimental IR spectrum.

  17. Transcription of Small Surface Structures in Injection Moulding - An Experimental Study

    Arlø, Uffe Rolf; Kjær, Erik Michael

    2000-01-01

    The ability to replicate the surface roughness from mold wall to the plastic part in injection moldning has many functional and cosmetic important implications from medical use to designer products. Generally the understanding of surface transcription i.e the the replication of the surface...... structure from the mould to plastic part, also relates to micro injection moulding and moulding of parts with specific micro structures on the surface such as optical parts. The present study concerns transcription of surface roughness as a function of process parameters. The study is carried out...

  18. Transcription of Small Surface Structures in Injection Molding - an Experimental Study

    Arlø, Uffe Rolf; Kjær, Erik Michael

    2001-01-01

    The ability to replicate the surface roughness from mold wall to the plastic part in injection moldning has many functional and cosmetic important implications from medical use to designer products. Generally the understanding of surface transcription i.e the the replication of the surface...... structure from the mould to plastic part, also relates to micro injection moulding and moulding of parts with specific micro structures on the surface such as optical parts. The present study concerns transcription of surface roughness as a function of process parameters. The study is carried out...

  19. Structure Irregularity Impedes Drop Roll-Off at Superhydrophobic Surfaces

    Larsen, Simon Tylsgaard; Andersen, Nis Korsgaard; Søgaard, Emil

    2014-01-01

    -off angles is found to be caused by a decrease of the receding contact angle, which in turn is caused by an increase of the triple phase contact line of the drops for those more irregular surfaces. To understand the observation, we propose to treat the microdrops as rigid bodies and apply a torque balance...

  20. Surface structure of quark stars with magnetic fields

    We investigate the impact of magnetic fields on the electron distribution of the electrosphere of quark stars. For moderately strong magnetic fields of ∼ 1013 G, quantization effects are generally weak due to the large number density of electrons at surface, but can nevertheless affect the photon emission properties of quark ...

  1. Dynamic and Impure Perovskite Structured Metal Oxide Surfaces

    Hansen, Karin Vels; Norrman, Kion; Traulsen, Marie Lund

    2017-01-01

    Surfaces of LSF and LSCF perovskite model electrodes were investigated using a variety of analytical methods on flat model electrodes that were prepared as either pellets or as thin films on top of YSZ pellets in other to throw more light on the widely discussed segregation of layers and particles...

  2. The creation of nanoscale structures on copper surfaces

    Parker, T.M.

    1997-11-01

    Epitaxial growth of metals onto the Cu(100) surface is shown to be controlled by the presence of c(2x2)N islands. At sub-saturation coverages the nitrogen islands have a very uniform size and shape. Deposition of metals such as Cu and Co onto the Cu(100)-c(2x2)N system results in epitaxial growth only on areas of the substrate left clean by the nitrogen islands. The nitrogen islands therefore act as a template to the epitaxially grown metal. The nature of the Cu(100)-c(2x2)N template is discussed in terms of the different preparation conditions. Two key factors are identified; the nitrogen coverage on the surface and the amount of annealing the surface receives after nitrogen dosing. A possible theoretical explanation for the unique properties of the Cu(100)-c(2x2)N system is also discussed. It is shown that the size and shape of epitaxially grown Cu and Co islands on the Cu(100)-c(2x2)N system are controlled by the template. Growth is controlled through a number of monolayers. As the amount of nitrogen on the surface is varied so the size and shape distributions of the epitaxially grown metal is changed. Finally, it is shown that sub-saturation coverages of oxygen on the Cu(110) surface also alters the growth mode of epitaxially grown Co. The island morphology is different depending on whether the island nucleates on the bare substrate or on an oxygen island. (author)

  3. The role of original surface roughness in laser-induced periodic surface structure formation process on poly-carbonate films

    Csete, M.; Hild, S.; Plettl, A.; Ziemann, P.; Bor, Zs.; Marti, O.

    2004-01-01

    Poly-carbonate films containing different types of original surface roughness were illuminated by a polarized ArF excimer laser beam having a fluence of 4 mJ/cm 2 . Atomic force microscopy was applied to study the laser-induced periodic surface structure formation process at 0 deg. , 30 deg. and 45 deg. angles of incidence. The effect of initial surface structures on the intensity distribution was investigated in cases of: (a) grains on oriented and amorphous thick films; (b) holes on thin spin-coated films; and (c) nanoparticles arranged along micrometer long sides of hexagons below the spin-coated films. The presence of the scattering objects caused symmetry breaking, if the samples were illuminated by oblique incident 's' polarized beam. The Fourier analysis of the AFM pictures has shown the competition of structures having different periods. The characteristic of the permanent surface patterns proved that the interference of the incoming beam and the beams scattered on previously existing structures is the LIPSS generating feedback process. Ring-shaped structures having 228 nm diameter were produced

  4. Characteristics of surface wind structure of tropical cyclones over the ...

    level environment like enhanced cross equatorial flow, lower/middle level relative .... structure due to lack of aircraft reconnaissance and ... onwards, if the system is expected to intensify into ...... (2010) examined some of the factors that control.

  5. Coronal Structures as Tracers of Sub-Surface Processes

    tribpo

    dramatic differences in appearance and physical processes, all these structures share a common ... mena that indicate a close relationship between coronal and sub-photo- spheric processes. .... 8) maintaining the same chirality. Large scale ...

  6. Surface morphology, structural and electrical properties of RF ...

    2018-05-19

    May 19, 2018 ... ITO thin films; sputtering; structure; electrical properties; AFM; Hall effect. 1. Introduction ... ness range (61–768 nm) and to see if this system present properties that .... using the Bragg equation, and the relation linking the inter-.

  7. Study of the local structure of binary surfaces by electron diffraction (XPS, LEED)

    Gereová, Katarína

    2006-01-01

    Study of local structure of binary surface with usage of ultra-thin film of cerium deposited on a Pd (111) single-crystal surface is presented. X-ray photoelectron spectroscopy and diffraction (XPS, XPD), angle resolved UV photoemission spectroscopy (ARUPS) and low energy electron diffraction (LEED) was used for our investigations. LEED and X-ray excited photoemission intensities results represent a surface-geometrical structure. As well, mapping of ultra-violet photoelectron intensities as a...

  8. Manipulation of fluids in three-dimensional porous photonic structures with patterned surface properties

    Aizenberg, Joanna; Burgess, Ian; Mishchenko, Lidiya; Hatton, Benjamin; Loncar, Marko

    2017-12-26

    A three-dimensional porous photonic structure, whose internal pore surfaces can be provided with desired surface properties in a spatially selective manner with arbitrary patterns, and methods for making the same are described. When exposed to a fluid (e.g., via immersion or wicking), the fluid can selectively penetrate the regions of the structure with compatible surface properties. Broad applications, for example in security, encryption and document authentication, as well as in areas such as simple microfluidics and diagnostics, are anticipated.

  9. Bending and splitting of spoof surface acoustic waves through structured rigid surface

    Sujun Xie

    2018-03-01

    Full Text Available In this paper, we demonstrated that a 90°-bended imaging of spoof surface acoustic waves with subwavelength resolution of 0.316λ can be realized by a 45° prism-shaped surface phononic crystal (SPC, which is composed of borehole arrays with square lattice in a rigid plate. Furthermore, by combining two identical prism-shaped phononic crystal to form an interface (to form a line-defect, the excited spoof surface acoustic waves can be split into bended and transmitted parts. The power ratio between the bended and transmitted surface waves can be tuned arbitrarily by adjusting the defect size. This acoustic system is believed to have potential applications in various multifunctional acoustic solutions integrated by different acoustical devices.

  10. Electron acceleration by surface plasma waves in double metal surface structure

    Liu, C. S.; Kumar, Gagan; Singh, D. B.; Tripathi, V. K.

    2007-12-01

    Two parallel metal sheets, separated by a vacuum region, support a surface plasma wave whose amplitude is maximum on the two parallel interfaces and minimum in the middle. This mode can be excited by a laser using a glass prism. An electron beam launched into the middle region experiences a longitudinal ponderomotive force due to the surface plasma wave and gets accelerated to velocities of the order of phase velocity of the surface wave. The scheme is viable to achieve beams of tens of keV energy. In the case of a surface plasma wave excited on a single metal-vacuum interface, the field gradient normal to the interface pushes the electrons away from the high field region, limiting the acceleration process. The acceleration energy thus achieved is in agreement with the experimental observations.

  11. SGFM applied to the calculation of surface band structure of V

    Baquero, R.; Velasco, V.R.; Garcia Moliner, F.

    1986-07-01

    The surface Green function matching (SGFM) method has been developed recently to deal with a great variety of problems in a unified way. The method was first developed for continuum systems. The recent advances for discrete structures can deal with surfaces, interfaces, quantum wells, superlattices, intercalated layered compounds, and other systems. Several applications of this formalism are being carried out. In the present note we will describe how the formalism applies to the calculation of the electronic surface band structure of vanadium which is a quite interesting transition metal with very active magnetic properties at the surface, in particular at the (100) surface. It is straightforward, on the basis of the calculation presented here, to obtain the magnetic moment on the surface, for example, through the method followed by G. Allan or the surface paramagnon density which should be particularly enhanced at this surface as compared to the bulk

  12. Structures of adsorbed CO on atomically smooth and on stepped sngle crystal surfaces

    Madey, T.E.; Houston, J.E.

    1980-01-01

    The structures of molecular CO adsorbed on atomically smooth surfaces and on surfaces containing monatomic steps have been studied using the electron stimulated desorption ion angular distribution (ESDIAD) method. For CO adsorbed on the close packed Ru(001) and W(110) surfaces, the dominant bonding mode is via the carbon atom, with the CO molecular axis perpendicular to the plane of the surface. For CO on atomicaly rough Pd(210), and for CO adsorbed at step sites on four different surfaces vicinal to W(110), the axis of the molecule is tilted or inclined away from the normal to the surface. The ESDIAD method, in which ion desorption angles are related to surface bond angles, provides a direct determination of the structures of adsorbed molecules and molecular complexes on surfaces

  13. Solar energetic particles and radio burst emission

    Miteva, R.; Samwel, S. W.; Krupař, Vratislav

    2017-01-01

    Roč. 7 (2017), č. článku A37. ISSN 2115-7251 R&D Projects: GA ČR(CZ) GJ17-06818Y Institutional support: RVO:68378289 Keywords : solar energetic particles * solar radio burst emission * solar cycle Subject RIV: BL - Plasma and Gas Discharge Physics OBOR OECD: Fluids and plasma physics (including surface physics) Impact factor: 2.446, year: 2016 https://www.swsc-journal.org/ articles /swsc/abs/2017/01/swsc170028/swsc170028.html

  14. Computer studies of surface structure of NiAl(111)

    Takeuchi, Wataru; Yamamura, Yasunori

    1994-01-01

    The 180 neutral impact-collision ion scattering spectroscopy (NICISS) data have been analyzed using the ACOCT program code based on the binary collision approximation (BCA). The computer simulations are performed for the case of 2 keV He + ions incident along the [ anti 12 anti 1] direction of a NiAl(111) surface. It is found that the experimental results are well reproduced by the ACOCT simulations including the inward relaxation of 40% of the first interlayer spacing on Ni terminated layer at the NiAl(111) surface and including the Moliere approximation of the Thomas-Fermi potential with a reduced Firsov screening length, multiplied by a factor of 0.60. (orig.)

  15. Facile method for preparing superoleophobic surfaces with hierarchical microcubic/nanowire structures

    Kwak, Wonshik; Hwang, Woonbong

    2016-02-01

    To facilitate the fabrication of superoleophobic surfaces having hierarchical microcubic/nanowire structures (HMNS), even for low surface tension liquids including octane (surface tension = 21.1 mN m-1), and to understand the influences of surface structures on the oleophobicity, we developed a convenient method to achieve superoleophobic surfaces on aluminum substrates using chemical acid etching, anodization and fluorination treatment. The liquid repellency of the structured surface was validated through observable experimental results the contact and sliding angle measurements. The etching condition required to ensure high surface roughness was established, and an optimal anodizing condition was determined, as a critical parameter in building the superoleophobicity. The microcubic structures formed by acid etching are essential for achieving the formation of the hierarchical structure, and therefore, the nanowire structures formed by anodization lead to an enhancement of the superoleophobicity for low surface tension liquids. Under optimized morphology by microcubic/nanowire structures with fluorination treatment, the contact angle over 150° and the sliding angle less than 10° are achieved even for octane.

  16. Surface engineering of glazing materials and structures using plasma processes

    Anders, Andre; Monteiro, Othon R.

    2003-01-01

    A variety of coatings is commercially produced on a very large scale, including transparent conducting oxides and multi-layer silver-based low-emissivity and solar control coatings. A very brief review of materials and manufacturing process is presented and illustrated by ultrathin silver films and chevron copper films. Understanding the close relation between manufacturing processes and bulk and surface properties of materials is crucial for film growth and self-assembly processes

  17. Electronic structure, molecular bonding and potential energy surfaces

    Ruedenberg, K. [Ames Laboratory, IA (United States)

    1993-12-01

    By virtue of the universal validity of the generalized Born-Oppenheimer separation, potential energy surfaces (PES`) represent the central conceptual as well as quantitative entities of chemical physics and provide the basis for the understanding of most physicochemical phenomena in many diverse fields. The research in this group deals with the elucidation of general properties of PES` as well as with the quantitative determination of PES` for concrete systems, in particular pertaining to reactions involving carbon, oxygen, nitrogen and hydrogen molecules.

  18. Characterization of Boroaluminosilicate Glass Surface Structures by B k-edge NEXAFS

    R Schaut; R Lobello; K Mueller; C Pantano

    2011-12-31

    Techniques traditionally used to characterize bulk glass structure (NMR, IR, etc.) have improved significantly, but none provide direct measurement of local atomic coordination of glass surface species. Here, we used Near-Edge X-ray Absorption Fine Structure (NEXAFS) as a direct measure of atomic structure at multicomponent glass surfaces. Focusing on the local chemical structure of boron, we address technique-related issues of calibration, quantification, and interactions of the beam with the material. We demonstrate that beam-induced adsorption and structural damage can occur within the timeframe of typical measurements. The technique is then applied to the study of various fracture surfaces where it is shown that adsorption and reaction of water with boroaluminosilicate glass surfaces induces structural changes in the local coordination of boron, favoring B{sup IV} species after reaction.

  19. The structure of spectral problems and geometry: hyperbolic surfaces in E sup 3

    Cieslinski, J L

    2003-01-01

    Working in the framework of Sym's soliton surfaces approach we point out that some simple assumptions about the structure of linear (spectral) problems of the theory of solitons lead uniquely to the geometry of some special immersions. In this paper we consider general su(2) spectral problems. Under some very weak assumptions they turn out to be associated with hyperbolic surfaces (surfaces of negative Gaussian curvature) immersed in three-dimensional Euclidean space, and especially with the so-called Bianchi surfaces.

  20. Enhanced osteointegration of medical titanium implant with surface modifications in micro/nanoscale structures

    Lin, Liwen; Wang, Hui; Ni, Ming; Rui, Yunfeng; Cheng, Tian-Yuan; Cheng, Cheng-Kung; Pan, Xiaohua; Li, Gang; Lin, Changjian

    2014-01-01

    Biomimetic design and substrate-based surface modification of medical implants will help to improve the integration of tissue to its material interfaces. Surface energy, composition, roughness, and topography all influence the biological responses of the implants, such as protein adsorption and cell adhesion, proliferation and differentiation. In the current study, different surface structures of Ti implants were constructed using facile surface techniques to create various micro-, nano-, and...