WorldWideScience

Sample records for surface transit study

  1. An Application Study of Transition Surface Reconstruction in Reverse Engineering

    Institute of Scientific and Technical Information of China (English)

    LUJing-ping; HEYu-lin; LIAOXiao-ping

    2004-01-01

    the reconstruction of transition surface is one of time consuming activities during surface modeling in reverse engineering. Yet currently available software applications suffer from shortcoming in processing the connection among free form surfaces. In this paper, a new method is put forward combining Surfacer with Unigraphics to resolve this problem: Curves and surfaces are first constructed in Surfacer, then, the finished data is imported into Unigraphics based on IGES format. At last, the transition surface can be reconstructed in Unigraphics. The application of this method in transition surface reconstruction is illustrated by means of two case studies,showing the connection between free form surfaces; filleting and rounding among multiple surfaces; transition surface between two sets of surfaces.

  2. Glass transition near the free surface studied by synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Sikorski, M.

    2008-06-15

    A comprehensive picture of the glass transition near the liquid/vapor interface of the model organic glass former dibutyl phthalate is presented in this work. Several surface-sensitive techniques using x-ray synchrotron radiation were applied to investigate the static and dynamic aspects of the formation of the glassy state from the supercooled liquid. The amorphous nature of dibutyl phthalate close to the free surface was confirmed by grazing incidence X-ray diffraction studies. Results from X-ray reflectivity measurements indicate a uniform electron density distribution close to the interface excluding the possibility of surface freezing down to 175 K. Dynamics on sub-{mu}m length-scales at the surface was studied with coherent synchrotron radiation via x-ray photon correlation spectroscopy. From the analysis of the dispersion relation of the surface modes, viscoelastic properties of the dibutyl phthalate are deduced. The Kelvin-Voigt model of viscoelastic media was found to describe well the properties of the liquid/vapor interface below room temperature. The data show that the viscosity at the interface matches the values reported for bulk dibutyl phthalate. The scaled relaxation rate at the surface agrees with the bulk data above 210 K. Upon approaching the glass transition temperature the free surface was observed to relax considerably faster close to the liquid/vapor interface than in bulk. The concept of higher relaxation rate at the free surface is also supported by the results of the quasielastic nuclear forward scattering experiment, during which dynamics on molecular length scales around the calorimetric glass transition temperature is studied. The data were analyzed using mode-coupling theory of the glass transition and the model of the liquid(glass)/vapor interface, predicting inhomogeneous dynamics near the surface. The quasielastic nuclear forward scattering data can be explained when the molecular mobility is assumed to decrease with the increasing

  3. X-Ray Studies of Phase Transitions on Surfaces

    DEFF Research Database (Denmark)

    Als-Nielsen, Jens Aage

    1984-01-01

    The density variation across the surface from vapor to liquid in liquid crystal materials has been measured in the isotropic, nematic and smectic A phases by specular reflection of X rays with grazing angles from θc to θB (total reflection angle and Bragg angle for smectic A layering, respectively......) using synchroton X-rays in HASYLAB, Hamburg. Crystalline surface structures may be deduced from X-ray diffraction, utilizing the evanescent beam occuring for grazing angles less than θc to obtain surface sensitivity. Results from the reconstruction of Au(110) surface are reviewed....

  4. Wetting, prewetting and surface freezing transitions in fluid Ga-based alloys a surface light scattering study

    CERN Document Server

    Freyland, W; Mechdiev, I

    2003-01-01

    The surface energy and entropy of liquid Ga-Bi and Ga-Pb alloys have been studied by means of surface light scattering measurements at various compositions and temperatures between the respective eutectic and monotectic points. Analysis of these results using the Gibbs adsorption equation gives evidence for wetting and prewetting transitions in these alloys completely consistent with a tetra-point wetting scenario (Dietrich S and Schick M 1997 Surf. Sci. 382 178). Surface freezing transitions are observed for conditions near the liquidus curves. In view of their viscoelastic properties and their relation with the wetting film characteristics, we suggest a simple explanation for the observed surface freezing phenomena in terms of nucleation of strongly undercooled wetting films.

  5. A comparative DFT study of the catalytic activity of the 3d transition metal sulphides surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Gomez-Balderas, R. (Depto de F& amp; #237; s. y Qu& amp; #237; m. Te& amp; #243; rica. Edif. B, Fac. de Qu& amp; #237; mica, UNAM ); Oviedo-Roa, R (Instituto Mexicano del Petroleo); Martinez-Magadan, J M.(Instituto Mexicano del Petroleo); Amador, C. (Depto de F& amp; #237; s. y Qu& amp; #237; m. Te& amp; #243; rica. Edif. B, Fac. de Qu& amp; #237; mica, UNAM ); Dixon, David A.(BATTELLE (PACIFIC NW LAB))

    2002-10-10

    The catalytic activity of the first transition metal series sulphides for hydrodesulfurization (HDS) reactions exhibits a particular behaviour when analysed as a function of the metal position in the Periodic Table. This work reports a comparative study of the electronic structure of the bulk and of the (0 0 1) metal surface (assumed to be the reactive surface) for the Sc-Zn monosulphides. The systems were modeled using the NiAs prototype crystal structure for the bulk and by applying the supercell model with seven atomic layers for (0 0 1) surfaces. The electronic structure of closed-packed solids code based on the density-functional theory and adopting the muffin-tin approximation to the potential was employed in the calculations of the electronic properties. For the Co and Ni sulphides, the density of states (DOS) variations between the metal atom present in the bulk and the ones exposed at the surface show that at the surface, there exists a higher DOS in the occupied states region just below the Fermi level. This feature might indicate a good performance of these two metal sulphides substrates in the HDS reactions favouring a donation, back-donation mechanism. In contrast, the DOS at the surface of Mn is increased in the unoccupied states region, just above the Fermi level. This suggests the possibility of a strong interaction with charge dontating sulphur adsorbate atoms poisoning the active substrate surface.

  6. METABALL-BASED TRANSITION SURFACES

    Institute of Scientific and Technical Information of China (English)

    Li Lingfeng; Tan Jianrong; Chen Yuanpeng

    2005-01-01

    Metaball-based constraint deformation technique is used to change the definition of r, the straight-line distance from a space point to a constraint center in the original calculation of the potential function. By replacing the parameter of the parametrized surface w with the straight-line distance r, a method of building transition surfaces according to connected boundary curves and skeleton curves is proposed. The method has no restrictions on boundary curves that control the space shapes of transition surfaces or on types of skeleton curves, thus transition surfaces, which reach C1 continuity and are more abundant in shapes and natural, can be obtained.

  7. Topological transitions of the Fermi surface of osmium under pressure: an LDA+DMFT study

    Science.gov (United States)

    Feng, Qingguo; Ekholm, Marcus; Tasnádi, Ferenc; Jönsson, H. Johan M.; Abrikosov, Igor A.

    2017-03-01

    The influence of pressure on the electronic structure of Os has attracted substantial attention recently due to reports on isostructural electronic transitions in this metal. Here, we theoretically investigate the Fermi surface of Os from ambient to high pressure, using density functional theory combined with dynamical mean field theory. We provide a detailed discussion of the calculated Fermi surface and its dependence on the level of theory used for the treatment of the electron–electron interactions. Although we confirm that Os can be classified as weakly correlated metal, the inclusion of local quantum fluctuations between 5{{d}} electrons beyond the local density approximation explains the most recent experimental reports regarding the occurrence of electronic topological transitions in Os.

  8. Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors

    DEFF Research Database (Denmark)

    Vojvodic, Aleksandra; Ruberto, C.; Lundqvist, Bengt

    2010-01-01

    This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMCs) in NaCl structure by means of density-functional theory calculations. The investigated substrates are the TM-terminated TMC(111) surfaces, of interest because of the presence of different types......, surface relaxations, Bader charges, and surface-localized densities of states (DOSs). Detailed comparisons between surface and bulk DOSs reveal the existence of transition-metal localized SRs (TMSRs) in the pseudogap and of several C-localized SRs (CSRs) in the upper valence band on all considered TMC(111......C, delta-MoC, TaC, and WC (in NaCl structure) and the adsorbates H, B, C, N, O, F, NH, NH2, and NH3. Trends in adsorption strength are explained in terms of surface electronic factors, by correlating the calculated adsorption-energy values with the calculated surface electronic structures. The results...

  9. The additional phase transition of DPPC monolayers at high surface pressure confirmed by GIXD study

    DEFF Research Database (Denmark)

    Shen, Chen; Serna, Jorge B. de la; Struth, Bernd

    Pulmonary surfactant forms the alveolar monolayer at the air/aqueous interface within the lung. During the breathing process, the surface pressure periodically varies from ~40mN/m up to ~70mN/m. The film is mechanically stable during this rapid and reversible expansion. The monolayer consists...... of ~90% of lipid with 10% integrated proteins. Among its lipid compounds, di- palmitoyl-phosphatidylcholine (DPPC) dominates (~45wt%). No other lipid but DPPC was so far reported to be compressible to very high surface pressure (~70mN/m) before its monolayer collapsed. Its liquid......-expanded/liquid-condensed (LE/LC) phase transition at ~10mN/m is well known. Here we present results from Langmuir isotherm measurements that evidence a so far not documented second phase transition at elevated surface pressure Π (~50mN/m). The varying lateral structures of the monolayer at 8mN/m, 20mN/m, 30mN/m, 40mN/m, 50m...

  10. Protein conformational transitions at the liquid-gas interface as studied by dilational surface rheology.

    Science.gov (United States)

    Noskov, Boris A

    2014-04-01

    Experimental results on the dynamic dilational surface elasticity of protein solutions are analyzed and compared. Short reviews of the protein behavior at the liquid-gas interface and the dilational surface rheology precede the main sections of this work. The kinetic dependencies of the surface elasticity differ strongly for the solutions of globular and non-globular proteins. In the latter case these dependencies are similar to those for solutions of non-ionic amphiphilic polymers and have local maxima corresponding to the formation of the distal region of the surface layer (type I). In the former case the dynamic surface elasticity is much higher (>60 mN/m) and the kinetic dependencies are monotonical and similar to the data for aqueous dispersions of solid nanoparticles (type II). The addition of strong denaturants to solutions of bovine serum albumin and β-lactoglobulin results in an abrupt transition from the type II to type I dependencies if the denaturant concentration exceeds a certain critical value. These results give a strong argument in favor of the preservation of the protein globular structure in the course of adsorption without any denaturants. The addition of cationic surfactants also can lead to the non-monotonical kinetic dependencies of the dynamic surface elasticity indicating destruction of the protein tertiary and secondary structures. The addition of anionic surfactants gives similar results only for the protein solutions of high ionic strength. The influence of cationic surfactants on the local maxima of the kinetic dependencies of the dynamic surface elasticity for solutions of a non-globular protein (β-casein) differs from the influence of anionic surfactants due to the heterogeneity of the charge distribution along the protein chain. In this case one can use small admixtures of ionic surfactants as probes of the adsorption mechanism. The effect of polyelectrolytes on the kinetic dependencies of the dynamic surface elasticity of protein

  11. Study of the heat-transfer crisis on heat-release surfaces of annular channels with swirl and transit flows

    Science.gov (United States)

    Boltenko, E. A.

    2016-10-01

    The results of the experimental study of the heat-transfer crisis on heat-release surfaces of annular channels with swirl and transit flow are presented. The experiments were carried out using electric heated annular channels with one and (or) two heat-release surfaces. For the organization of transit flow on a convex heat-release surface, four longitudinal ribs were installed uniformly at its perimeter. Swirl flow was realized using a capillary wound tightly (without gaps) on the ribs. The ratio between swirl and transit flows in the annular gap was varied by applying longitudinal ribs of different height. The experiments were carried out using a closed-type circulatory system. The experimental data were obtained in a wide range of regime parameters. Both water heated to the temperature less than the saturation temperature and water-steam mixture were fed at the inlet of the channels. For the measurement of the temperature of the heat-release surfaces, chromel-copel thermocouples were used. It was shown that the presence of swirl flow on a convex heatrelease surface led to a significant decrease in critical heat flows (CHF) compared to a smooth surface. To increase CHF, it was proposed to use the interaction of swirl flows of the heat carrier. The second swirl flow was transit flow, i.e., swirl flow with the step equal to infinity. It was shown that CHF values for a channel with swirl and transit flow in all the studied range of regime parameters was higher than CHF values for both a smooth annular channel and a channel with swirl. The empirical ratios describing the dependence of CHF on convex and concave heat-release surfaces of annular channels with swirl and transit flow on the geometrical characteristics of channels and the regime parameters were obtained. The experiments were carried out at the pressure p = 3.0-16.0 MPa and the mass velocity ρw = 250-3000 kg/(m2s).

  12. Numerical study of the effects of surface topography and chemistry on the wetting transition using the string method

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yanan, E-mail: ynzhang@suda.edu.cn [School of Mathematical Sciences, Soochow University, Suzhou 215006 (China); Ren, Weiqing, E-mail: matrw@nus.edu.sg [Department of Mathematics, National University of Singapore, Singapore 119076 (Singapore); Institute of High Performance Computing, Singapore 138632 (Singapore)

    2014-12-28

    Droplets on a solid surface patterned with microstructures can exhibit the composite Cassie-Baxter (CB) state or the wetted Wenzel state. The stability of the CB state is determined by the energy barrier separating it from the wetted state. In this work, we study the CB to Wenzel transition using the string method [E et al., J. Chem. Phys. 126, 164103 (2007); W. Ren and E. Vanden-Eijnden, J. Chem. Phys. 138, 134105 (2013)]. We compute the transition states and energy barriers for a three-dimensional droplet on patterned surfaces. The liquid-vapor coexistence is modeled using the mean field theory. Numerical results are obtained for surfaces patterned with straight pillars and nails, respectively. It is found that on both type of surfaces, wetting occurs via infiltration of the liquid in a single groove. The reentrant geometry of nails creates large energy barrier for the wetting of the solid surface compared to straight pillars. We also study the effect of surface chemistry, pillar height, and inter-pillar spacing on the energy barrier and compare it with nails.

  13. Study on the transition from filamentary discharge to diffuse discharge by using a dielectric barrier surface discharge device

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Discharge characteristics have been investigated in different gases under different pressures using a dielectric barrier surface discharge device. Electrical measurements and optical emission spectroscopy are used to study the discharge,and the results obtained show that the discharges in atmospheric pressure helium and in low-pressure air are diffuse,while that in high-pressure air is filamentary. With decreasing pressure, the discharge in air can transit from filamentary to diffuse one. The results also indicate that corona discharge around the stripe electrode is important for the diffuse discharge. The spectral intensity of N2+ (391.4 nm) relative to N2 (337.1 nm) is measured during the transition from diffuse to filamentary discharge. It is shown that relative spectral intensity increases during the discharge transition. This phenomenon implies that the averaged electron energy in diffuse discharge is higher than that in the filamentary discharge.

  14. Surface magnetic phase transition of the double-exchange ferromagnet: Schwinger-boson mean-field study.

    Science.gov (United States)

    Okamoto, Satoshi

    2009-09-02

    The surface magnetic phase transition of a double-exchange model for metallic manganites is studied using a Schwinger-boson mean-field method. About three unit-cells wide surface layers are identified. The magnetic moment in these layers decreases more rapidly than that in the bulk when the temperature is increased. This behavior is consistent with experimental observations. We also discuss the implication of this behavior to the tunneling magnetoresistance effect using manganites and possible improvement of the magnetoresistance effect near the bulk Curie temperature.

  15. Roughening transitions of driven surface growth

    Energy Technology Data Exchange (ETDEWEB)

    Sanchez, A. [Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)]|[Departamento de Mathematicas, Escuela Politecnica Superior, Universidad Carlos III, E-28911 Leganes, Madrid (Spain); Cai, D.; Gronbech-Jensen, N.; Bishop, A.R. [Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Wang, Z.J. [Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)]|[The James Franck Institute, 5640 Ellis Avenue, Chicago, Illinois 60637 (United States)

    1995-05-15

    A model of surface growth given by a two-dimensional discrete, driven, damped sine-Gordon equation is studied using Langevin dynamics. Our large-scale simulations show that the equilibrium Kosterlitz-Thouless roughening transition splits into two crossovers (or transitions) under the external force of, e.g., vapor-surface chemical potential difference. Three different regimes are characterized in terms of roughness, growth rate, and height-height correlations---the onset of a rough phase is accompanied by the suppression of oscillatory growth. Our results are interpreted consistently within a renormalization-group framework. We discuss the generality of our conclusions and propose specific comparisons with experiments.

  16. Wetting transition on patterned surfaces: transition states and energy barriers.

    Science.gov (United States)

    Ren, Weiqing

    2014-03-18

    We study the wetting transition on microstructured hydrophobic surfaces. We use the string method [J. Chem. Phys. 2007, 126, 164103; J. Chem. Phys. 2013, 138, 134105] to accurately compute the transition states, the energy barriers, and the minimum energy paths for the wetting transition from the Cassie-Baxter state to the Wenzel state. Numerical results are obtained for the wetting of a hydrophobic surface textured with a square lattice of pillars. It is found that the wetting of the solid substrate occurs via infiltration of the liquid in a single groove, followed by lateral propagation of the liquid front. The propagation of the liquid front proceeds in a stepwise manner, and a zipping mechanism is observed during the infiltration of each layer. The minimum energy path for the wetting transition goes through a sequence of intermediate metastable states, whose wetted areas reflect the microstructure of the patterned surface. We also study the dependence of the energy barrier on the drop size and the gap between the pillars.

  17. Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors.

    Science.gov (United States)

    Vojvodic, A; Ruberto, C; Lundqvist, B I

    2010-09-22

    This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMCs) in NaCl structure by means of density-functional theory calculations. The investigated substrates are the TM-terminated TMC(111) surfaces, of interest because of the presence of different types of surface resonances (SRs) on them and because of their technological importance in growth processes. Also, TM compounds have shown potential in catalysis applications. Trend studies are conducted with respect to both period and group in the periodic table, choosing the substrates ScC, TiC, VC, ZrC, NbC, δ-MoC, TaC, and WC (in NaCl structure) and the adsorbates H, B, C, N, O, F, NH, NH(2), and NH(3). Trends in adsorption strength are explained in terms of surface electronic factors, by correlating the calculated adsorption-energy values with the calculated surface electronic structures. The results are rationalized by use of a concerted-coupling model (CCM), which has previously been applied successfully to the description of adsorption on TiC(111) and TiN(111) surfaces (Ruberto et al 2007 Solid State Commun. 141 48). First, the clean TMC(111) surfaces are characterized by calculating surface energies, surface relaxations, Bader charges, and surface-localized densities of states (DOSs). Detailed comparisons between surface and bulk DOSs reveal the existence of transition-metal localized SRs (TMSRs) in the pseudogap and of several C-localized SRs (CSRs) in the upper valence band on all considered TMC(111) surfaces. The spatial extent and the dangling bond nature of these SRs are supported by real-space analyses of the calculated Kohn-Sham wavefunctions. Then, atomic and molecular adsorption energies, geometries, and charge transfers are presented. An analysis of the adsorbate-induced changes in surface DOSs reveals a presence of both adsorbate-TMSR and adsorbate-CSRs interactions, of varying strengths depending on the surface and the adsorbate. These variations are

  18. Trends in the chemical properties in early transition metal carbide surfaces: A density functional study

    DEFF Research Database (Denmark)

    Kitchin, J.R.; Nørskov, Jens Kehlet; Barteau, M.A.

    2005-01-01

    are in excellent agreement with experimental values of lattice constants and bulk moduli. The adsorption of atomic hydrogen is used as a probe to compare the chemical properties of various carbide surfaces. Hydrogen adsorbs more strongly to the metal-terminated carbide surfaces than to the corresponding closest......-packed pure metal surfaces, due to the tensile strain induced in the carbide surfaces upon incorporation of carbon into the lattice. Hydrogen atoms were found to adsorb more weakly on carbide surfaces than on the corresponding closest-packed pure metal surfaces only when there were surface carbon atoms...

  19. The study of transition metal surfaces and thin films with inverse photoemission and scanning tunnelling microscopy

    CERN Document Server

    Wilson, L K

    1997-01-01

    clean Cr(001) and the thick films. This suggests that hybridisation between the substrate bands and the film bands and interface induced states are significant. The spectra taken from sub-monolayer coverages of Fe show marked intensity increase at the Fermi energy, this is a feature of LDOS calculations on Fe atoms at the Fe/Cr interface. Fe growth on surfaces of Cu(100) precovered with c(2x2)N has been studied with scanning tunnelling microscopy. The images show that the Fe does not grow on areas covered with nitrogen. Two different c(2x2)N templates have been used and the shape and size of the Fe islands is seen to be altered. The unoccupied electronic states at the surface of Cr(001) have been observed using k-resolved inverse photoemission. Normal incidence IPE spectra have been taken over a range of incident electron energies (14-24 eV). The spectra show only small variation with incident energy, this is attributed to densities of states effects due to the absence of symmetry allowed initial states at th...

  20. DFT study of the formate formation on Ni(111) surface doped by transition metals [Ni(111)-M; M=Cu, Pd, Pt, Rh

    Science.gov (United States)

    Nugraha; Saputro, A. G.; Agusta, M. K.; Rusydi, F.; Maezono, R.; Dipojono, H. K.

    2016-08-01

    We report on a theoretical study of the formation of formate (HCOO) from the reaction of CO2 gas and a pre- adsorbed H atom (CO2 (g) + *H → *HCOO) on Ni(111) surface doped by transition-metals [Ni(111)-M; M= Cu, Pd, Pt, Rh] by means of density functional theory (DFT) calculations. This *HCOO formation reaction is one of the most important rate- limiting steps in the methanol synthesis process. We find that the presence of transition metal doping on the first-layer of Ni(111) surface could reduce the activation barrier of this reaction [up to ~38.4%, compared to clean Ni(111) surface].

  1. Strain-induced insulator-metal transition in ferroelectric BaTiO3 (001) surface: First-principles study

    Science.gov (United States)

    Lin, Yang; Chang-An, Wang; Cong, Liu; Ming-Hui, Qin; Xu-Bing, Lu; Xing-Sen, Gao; Min, Zeng; Jun-Ming, Liu

    2016-07-01

    The electronic properties of TiO2-terminated BaTiO3 (001) surface subjected to biaxial strain have been studied using first-principles calculations based on density functional theory. The Ti ions are always inward shifted either at compressive or tension strains, while the inward shift of the Ba ions occurs only for high compressive strain, implying an enhanced electric dipole moment in the case of high compressive strain. In particular, an insulator-metal transition is predicted at a compressive biaxial strain of 0.0475. These changes present a very interesting possibility for engineering the electronic properties of ferroelectric BaTiO3 (001) surface. Project supported by the National Natural Science Foundation of China (Grant Nos. 1574091, 51272078, and 51431006), the Natural Science Foundation of Guangdong Province of China (Grant No. 2015A030313375), the Science and Technology Planning Project of Guangdong Province of China (Grant No. 2015B090927006), and the Program for International Innovation Cooperation Platform of Guangzhou City, China (Grant No. 2014J4500016).

  2. Density functional theory study of elemental mercury adsorption on boron doped graphene surface decorated by transition metals

    Energy Technology Data Exchange (ETDEWEB)

    Jungsuttiwong, Siriporn, E-mail: siriporn.j@ubu.ac.th [Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190 (Thailand); Wongnongwa, Yutthana [Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190 (Thailand); Namuangruk, Supawadee [National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA), Klong Luang, Pathum Thani 12120 (Thailand); Kungwan, Nawee [Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Promarak, Vinich [Department of Material Science and Engineering, School of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong 21210 (Thailand); Kunaseth, Manaschai, E-mail: manaschai@nanotec.or.th [National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA), Klong Luang, Pathum Thani 12120 (Thailand)

    2016-01-30

    Graphical abstract: Decoration of Pd{sub 4}-A (square planar) on B-doped graphene significantly promotes Hg{sup 0} adsorption, a single site of Pd{sub 4} cluster on BDG could strongly adsorb up to six Hg atoms. - Highlights: • Transition metal atom and cluster binds strongly on B-doped graphene surface. • Decoration of transition metal on B-doped graphene significantly promotes Hg{sup 0} adsorption. • Adsorption strength of Hg{sup 0} atom on metal decorated B-doped graphene: Pd > Pt > Ru > W > Cu. • One site decorated Pd4 cluster adsorbed Hg{sup 0} strongly up to six atoms.

  3. Simulation study of free-energy barriers in the wetting transition of an oily fluid on a rough surface with reentrant geometry.

    Science.gov (United States)

    Savoy, Elizabeth S; Escobedo, Fernando A

    2012-11-20

    When in contact with a rough solid surface, fluids with low surface tension, such as oils and alkanes, have their lowest free energy in the fully wetted state. For applications where nonwetting by these phillic fluids is desired, some barrier must be introduced to maintain the nonwetted composite state. One way to create this free-energy barrier is to fabricate roughness with reentrant geometry, but the question remains as to whether the free-energy barrier is sufficiently high to prevent wetting. Our goal is to quantify the free-energy landscape for the wetting transition of an oily fluid on a surface of nails and identify significant surface features and conditions that maximize the wetting free-energy barrier (ΔGfwd*). This is a departure from most work on wetting, which focuses on the equilibrium composite and wetted states. We use boxed molecular dynamics (BXD) (Glowacki, D. R.; Paci, E.; Shalashilin, D. V. J. Phys. Chem. B2009, 113, 16603-16611) with a modified control scheme to evaluate both the thermodynamics and kinetics of the transition over a range of surface affinities (chemistry). We find that the reentrant geometry of the nails does create a free-energy barrier to transition for phillic chemistry whereas a corresponding system on straight posts wets spontaneously and, that doubling the nail height more than doubles ΔGfwd*. For neutral to phillic chemistry, the dewetting free-energy barrier is at least an order of magnitude higher than that for wetting, indicating an essentially irreversible wetting transition. Transition rates from BXD simulations and the associated trends agree well with those in our previous study that used forward flux sampling to compute transition rates for similar systems.

  4. Boundary layer transition studies

    Science.gov (United States)

    Watmuff, Jonathan H.

    1995-01-01

    A small-scale wind tunnel previously used for turbulent boundary layer experiments was modified for two sets of boundary layer transition studies. The first study concerns a laminar separation/turbulent reattachment. The pressure gradient and unit Reynolds number are the same as the fully turbulent flow of Spalart and Watmuff. Without the trip wire, a laminar layer asymptotes to a Falkner & Skan similarity solution in the FPG. Application of the APG causes the layer to separate and a highly turbulent and approximately 2D mean flow reattachment occurs downstream. In an effort to gain some physical insight into the flow processes a small impulsive disturbance was introduced at the C(sub p) minimum. The facility is totally automated and phase-averaged data are measured on a point-by-point basis using unprecedently large grids. The evolution of the disturbance has been tracked all the way into the reattachment region and beyond into the fully turbulent boundary layer. At first, the amplitude decays exponentially with streamwise distance in the APG region, where the layer remains attached, i.e. the layer is viscously stable. After separation, the rate of decay slows, and a point of minimum amplitude is reached where the contours of the wave packet exhibit dispersive characteristics. From this point, exponential growth of the amplitude of the disturbance is observed in the detached shear layer, i.e. the dominant instability mechanism is inviscid. A group of large-scale 3D vortex loops emerges in the vicinity of the reattachment. Remarkably, the second loop retains its identify far downstream in the turbulent boundary layer. The results provide a level of detail usually associated with CFD. Substantial modifications were made to the facility for the second study concerning disturbances generated by Suction Holes for laminar flow Control (LFC). The test section incorporates suction through interchangeable porous test surfaces. Detailed studies have been made using isolated

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

    DEFF Research Database (Denmark)

    Tritsaris, G. A.; Rossmeisl, J.

    2012-01-01

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

  6. Boundary layer transition studies

    Science.gov (United States)

    Watmuff, Jonathan H.

    1995-02-01

    A small-scale wind tunnel previously used for turbulent boundary layer experiments was modified for two sets of boundary layer transition studies. The first study concerns a laminar separation/turbulent reattachment. The pressure gradient and unit Reynolds number are the same as the fully turbulent flow of Spalart and Watmuff. Without the trip wire, a laminar layer asymptotes to a Falkner & Skan similarity solution in the FPG. Application of the APG causes the layer to separate and a highly turbulent and approximately 2D mean flow reattachment occurs downstream. In an effort to gain some physical insight into the flow processes a small impulsive disturbance was introduced at the C(sub p) minimum. The facility is totally automated and phase-averaged data are measured on a point-by-point basis using unprecedently large grids. The evolution of the disturbance has been tracked all the way into the reattachment region and beyond into the fully turbulent boundary layer. At first, the amplitude decays exponentially with streamwise distance in the APG region, where the layer remains attached, i.e. the layer is viscously stable. After separation, the rate of decay slows, and a point of minimum amplitude is reached where the contours of the wave packet exhibit dispersive characteristics. From this point, exponential growth of the amplitude of the disturbance is observed in the detached shear layer, i.e. the dominant instability mechanism is inviscid. A group of large-scale 3D vortex loops emerges in the vicinity of the reattachment. Remarkably, the second loop retains its identify far downstream in the turbulent boundary layer. The results provide a level of detail usually associated with CFD. Substantial modifications were made to the facility for the second study concerning disturbances generated by Suction Holes for laminar flow Control (LFC). The test section incorporates suction through interchangeable porous test surfaces. Detailed studies have been made using isolated

  7. Toward quantitative STM: Scanning tunneling microscopy study of structure and dynamics of adsorbates on transition metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Dunphy, J.C.

    1995-05-01

    STM was applied to chemisorbed S layers on Re(000l) and Mo(100) surfaces. As function of coverage on both these surfaces, S orders into several different overlayer structures, which have been studied by dynamic LEED. STM images of all these structures were obtained. Approximate location of S atoms in the structures was determined by inspecting the images, especially the regions containing defects. Results are in agreement with LEED except for the p(2{times}l) overlayer of sulfur on Mo(100). The STM images were compared to calculations made with Electron Scattering Quantum Chemistry (ESQC) theory. Variation of contrast in experimental images is explained as a result of changes in STM tip termination structure. STM image contrast is a result of changes in the interference between different paths for the tunneling electrons. The simplest structure on the Mo(100) surface was used as a model for developing and testing a method of quantitative structure determination with the STM. Experimental STM images acquired under a range of tunneling conditions were compared to theoretical calculations of the images as a function of surface structure to determine the structure which best fit. Results matched within approximately 0.1 Angstroms a LEED structural determination. At lower S coverage, diffusion of S atoms over the Re(0001) surface and the lateral interaction between these atoms were investigated by application of a new image analysis technique. The interaction between the S and a coadsorbed CO layer was also studied, and CO was found to induce compression of the S overlayer. A similar result was found for Au deposited on the sulfur covered Mo(100) surface. The interaction between steps on the Mo surface was found to be influenced by S adsorption and this observation was interpreted with the theory of equilibrium crystal shape. Design of an STM instrument which operates at cryogenic and variable sample temperatures, and its future applications, are described.

  8. Toward quantitative STM: Scanning tunneling microscopy study of structure and dynamics of adsorbates on transition metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Dunphy, James Christopher [Univ. of California, Berkeley, CA (United States)

    1995-05-01

    STM was applied to chemisorbed S layers on Re(000l) and Mo(100) surfaces. As function of coverage on both these surfaces, S orders into several different overlayer structures, which have been studied by dynamic LEED. STM images of all these structures were obtained. Approximate location of S atoms in the structures was determined by inspecting the images, especially the regions containing defects. Results are in agreement with LEED except for the p(2xl) overlayer of sulfur on Mo(100). The STM images were compared to calculations made with Electron Scattering Quantum Chemistry (ESQC) theory. Variation of contrast in experimental images is explained as a result of changes in STM tip termination structure. STM image contrast is a result of changes in the interference between different paths for the tunneling electrons. The simplest structure on the Mo(100) surface was used as a model for developing and testing a method of quantitative structure determination with the STM. Experimental STM images acquired under a range of tunneling conditions were compared to theoretical calculations of the images as a function of surface structure to determine the structure which best fit. Results matched within approximately 0.1 Angstroms a LEED structural determination. At lower S coverage, diffusion of S atoms over the Re(0001) surface and the lateral interaction between these atoms were investigated by application of a new image analysis technique. The interaction between the S and a coadsorbed CO layer was also studied, and CO was found to induce compression of the S overlayer. A similar result was found for Au deposited on the sulfur covered Mo(100) surface. The interaction between steps on the Mo surface was found to be influenced by S adsorption and this observation was interpreted with the theory of equilibrium crystal shape. Design of an STM instrument which operates at cryogenic and variable sample temperatures, and its future applications, are described.

  9. Study of adhesion and friction properties on a nanoparticle gradient surface: transition from JKR to DMT contact mechanics.

    Science.gov (United States)

    Ramakrishna, Shivaprakash N; Nalam, Prathima C; Clasohm, Lucy Y; Spencer, Nicholas D

    2013-01-01

    We have previously investigated the dependence of adhesion on nanometer-scale surface roughness by employing a roughness gradient. In this study, we correlate the obtained adhesion forces on nanometer-scale rough surfaces to their frictional properties. A roughness gradient with varying silica particle (diameter ≈ 12 nm) density was prepared, and adhesion and frictional forces were measured across the gradient surface in perfluorodecalin by means of atomic force microscopy with a polyethylene colloidal probe. Similarly to the pull-off measurements, the frictional forces initially showed a reduction with decreasing particle density and later an abrupt increase as the colloidal sphere began to touch the flat substrate beneath, at very low particle densities. The friction-load relation is found to depend on the real contact area (A(real)) between the colloid probe and the underlying particles. At high particle density, the colloidal sphere undergoes large deformations over several nanoparticles, and the contact adhesion (JKR type) dominates the frictional response. However, at low particle density (before the colloidal probe is in contact with the underlying surface), the colloidal sphere is suspended by a few particles only, resulting in local deformations of the colloid sphere, with the frictional response to the applied load being dominated by long-range, noncontact (DMT-type) interactions with the substrate beneath.

  10. Structure, Mobility, and Composition of Transition Metal Catalyst Surfaces. High-Pressure Scanning Tunneling Microscopy and Ambient-Pressure X-ray Photoelectron Spectroscopy Studies

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Zhongwei [Univ. of California, Berkeley, CA (United States)

    2013-12-06

    Surface structure, mobility, and composition of transition metal catalysts were studied by high-pressure scanning tunneling microscopy (HP-STM) and ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) at high gas pressures. HP-STM makes it possible to determine the atomic or molecular rearrangement at catalyst surfaces, particularly at the low-coordinated active surface sites. AP-XPS monitors changes in elemental composition and chemical states of catalysts in response to variations in gas environments. Stepped Pt and Cu single crystals, the hexagonally reconstructed Pt(100) single crystal, and Pt-based bimetallic nanoparticles with controlled size, shape and composition, were employed as the model catalysts for experiments in this thesis.

  11. Effect of transition metal Fe adsorption on CeO2 (110) surface in the methane activation and oxygen vacancy formation: A density functional theory study

    Science.gov (United States)

    Tian, Dong; Zeng, Chunhua; Wang, Hua; Cheng, Xianming; Zheng, Yane; Xiang, Chao; Wei, Yonggang; Li, Kongzhai; Zhu, Xing

    2017-09-01

    Methane activation and oxygen vacancy formation over transition metal Fe adsorption on CeO2 (110) are studied by using the method of density functional theory (DFT) + U method. A set of model configurations are generated by placing Fe at five surface sites, viz., O-top site, O-bridge site, Ce-bridge site, Ce-top and double oxygen-bridge sites. The study shows that the energetically most favorable configuration is Fe adsorption at the double oxygen-bridge site. Based on the calculated surface, subsurface and the second oxygen vacancies formation energy with (or without) Fe adsorption, it shows that the Fe adsorption is in favor of the surface, subsurface and second oxygen vacancies formation. For the surface and subsurface oxygen vacancy on the Fe/CeO2 (110) surface, the main factor responsible for lowering of Evac is that the adsorption induces structural distortions, whereas, for the second oxygen vacancy, half can be attributed to the large structural relaxation, half can be attributed to the electronic effects. After calculating and discussing about the CH4 activation on CeO2 (110) and Fe/CeO2 (110) surface with (or without) the surface or subsurface oxygen vacancies at the possible adsorption sites, the results show that when the CH4 adsorbed on the Fe/CeO2 (110) with the surface oxygen vacancy at the Ce1 and Ce2 sites, the CH4 decomposed into the CH(ads) and H(ads), its belongs to the chemical absorption, whereas, when the CH4 adsorbed on the other possible sites, the mentioned phenomenon is not occurred, its belongs to the physical absorption. This study reveals the correlation between surface reducibility and catalytic activity for methane oxidation on cerium-based materials, which might be beneficial in developing improved catalysts for methane combustion.

  12. Simplified Approach to Predicting Rough Surface Transition

    Science.gov (United States)

    Boyle, Robert J.; Stripf, Matthias

    2009-01-01

    Turbine vane heat transfer predictions are given for smooth and rough vanes where the experimental data show transition moving forward on the vane as the surface roughness physical height increases. Consiste nt with smooth vane heat transfer, the transition moves forward for a fixed roughness height as the Reynolds number increases. Comparison s are presented with published experimental data. Some of the data ar e for a regular roughness geometry with a range of roughness heights, Reynolds numbers, and inlet turbulence intensities. The approach ta ken in this analysis is to treat the roughness in a statistical sense , consistent with what would be obtained from blades measured after e xposure to actual engine environments. An approach is given to determ ine the equivalent sand grain roughness from the statistics of the re gular geometry. This approach is guided by the experimental data. A roughness transition criterion is developed, and comparisons are made with experimental data over the entire range of experimental test co nditions. Additional comparisons are made with experimental heat tran sfer data, where the roughness geometries are both regular as well a s statistical. Using the developed analysis, heat transfer calculatio ns are presented for the second stage vane of a high pressure turbine at hypothetical engine conditions.

  13. Phase transition and surface sublimation of a mobile Potts model.

    Science.gov (United States)

    Bailly-Reyre, A; Diep, H T; Kaufman, M

    2015-10-01

    We study in this paper the phase transition in a mobile Potts model by the use of Monte Carlo simulation. The mobile Potts model is related to a diluted Potts model, which is also studied here by a mean-field approximation. We consider a lattice where each site is either vacant or occupied by a q-state Potts spin. The Potts spin can move from one site to a nearby vacant site. In order to study the surface sublimation, we consider a system of Potts spins contained in a recipient with a concentration c defined as the ratio of the number of Potts spins N(s) to the total number of lattice sites N(L)=N(x)×N(y)×N(z). Taking into account the attractive interaction between the nearest-neighboring Potts spins, we study the phase transitions as functions of various physical parameters such as the temperature, the shape of the recipient, and the spin concentration. We show that as the temperature increases, surface spins are detached from the solid phase to form a gas in the empty space. Surface order parameters indicate different behaviors depending on the distance to the surface. At high temperatures, if the concentration is high enough, the interior spins undergo a first-order phase transition to an orientationally disordered phase. The mean-field results are shown as functions of temperature, pressure, and chemical potential, which confirm in particular the first-order character of the transition.

  14. Patterned nonadhesive surfaces: superhydrophobicity and wetting regime transitions.

    Science.gov (United States)

    Nosonovsky, Michael; Bhushan, Bharat

    2008-02-19

    Nonadhesive and water-repellent surfaces are required for many tribological applications. We study mechanisms of wetting of patterned superhydrophobic Si surfaces, including the transition between various wetting regimes during microdroplet evaporation in environmental scanning electron microscopy (ESEM) and for contact angle and contact angle hysteresis measurements. Wetting involves interactions at different scale levels: macroscale (water droplet size), microscale (surface texture size), and nanoscale (molecular size). We propose a generalized formulation of the Wenzel and Cassie equations that is consistent with the broad range of experimental data. We show that the contact angle hysteresis involves two different mechanisms and how the transition from the metastable partially wetted (Cassie) state to the homogeneously wetted (Wenzel) state depends upon droplet size and surface pattern parameters.

  15. Theoretical studies for the N{sub 2}–N{sub 2}O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Rui [Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China); School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011 (China); Zheng, Limin; Yang, Minghui, E-mail: yplu@ntu.edu.sg, E-mail: yangmh@wipm.ac.cn [Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China); Lu, Yunpeng, E-mail: yplu@ntu.edu.sg, E-mail: yangmh@wipm.ac.cn [Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371 (Singapore)

    2015-10-21

    Theoretical studies of the potential energy surface (PES) and bound states are performed for the N{sub 2}–N{sub 2}O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at the level of single and double excitation coupled-cluster method with a non-iterative perturbation treatment of triple excitations [CCSD(T)] with aug-cc-pVTZ basis set supplemented with bond functions. Two equivalent T-shaped global minima are located, in which the O atom of N{sub 2}O monomer is near the N{sub 2} monomer. The intermolecular fundamental vibrational states are assigned by inspecting the orientation of the nodal surface of the wavefunctions. The calculated frequency for intermolecular disrotation mode is 23.086 cm{sup −1}, which is in good agreement with the available experimental data of 22.334 cm{sup −1}. A negligible tunneling splitting with the value of 4.2 MHz is determined for the ground vibrational state and the tunneling splitting increases as the increment of the vibrational frequencies. Rotational levels and transition frequencies are calculated for both isotopomers {sup 14}N{sub 2}–N{sub 2}O and {sup 15}N{sub 2}–N{sub 2}O. The accuracy of the PES is validated by the good agreement between theoretical and experimental results for the transition frequencies and spectroscopic parameters.

  16. Formation of transition metal cluster adducts on the surface of single-walled carbon nanotubes: HRTEM studies

    KAUST Repository

    Kalinina, Irina V.

    2014-01-01

    We report the formation of chromium clusters on the outer walls of single-walled carbon nanotubes (SWNTs). The clusters were obtained by reacting purified SWNTs with chromium hexacarbonyl in dibutyl ether at 100°C. The functionalized SWNTs were characterized by thermogravimetic analysis, XPS, and high-resolution TEM. The curvature of the SWNTs and the high mobility of the chromium moieties on graphitic surfaces allow the growth of the metal clusters and we propose a mechanism for their formation. © 2014 Taylor and Francis Group, LLC.

  17. Filling transitions on rough surfaces: inadequacy of Gaussian surface models

    CERN Document Server

    Dufour, Renaud; Herminghaus, Stephan

    2015-01-01

    We present numerical studies of wetting on various topographic substrates, including random topographies. We find good agreement with recent predictions based on an analytical interface-displacement-type theory \\cite{Herminghaus2012, Herminghaus2012a}. The phase diagrams are qualitatively as predicted, but differently in this study the critical points are found to lie within the physical parameter range (i.e., at positive contact angle) in all cases studied. Notably, it is corroborated that Gaussian random surfaces behave qualitatively different from all non-Gaussian topographies investigated, exhibiting a qualitatively different phase diagram. This shows that Gaussian random surfaces must be used with great care in the context of wetting phenomena.

  18. Instantons and surface tension at a first-order transition

    Science.gov (United States)

    Gupta, Sourendu

    1994-04-01

    We study the dynamics of the first-order phase transition in the two-dimensional 15-state Potts model, both at and off equilibrium. We find that phase changes take place through nucleation in both cases, and finite volume effects are described well through an instanton computation. Thus a dynamical measurement of the surface tension is possible. We find that the order-disorder surface tension is compatible with perfect wetting. An accurate treatment of fluctuations about the instanton solution is seen to be of great importance. Current Address: Theory Group, TIFR, Homi Bhabha Road, Bombay 400005, India.

  19. Dissociation of N2, NO, and CO on transition metal surfaces

    DEFF Research Database (Denmark)

    Mavrikakis, Manos; Hansen, Lars Bruno; Mortensen, Jens Jørgen;

    1999-01-01

    Using density functional theory we study the dissociation of N2, NO, and CO on transition metal surfaces. We discuss an efficient method to locate the minimum energy path and the transition state, and review recent calculations using this method to determine the transition state for dissociation...

  20. Electron Scattering at Surfaces and Interfaces of Transition Metals

    Science.gov (United States)

    Zheng, Pengyuan

    The effect of surfaces on the electron transport at reduced scales is attracting continuous interest due to its broad impact on both the understanding of materials properties and their application for nanoelectronics. The size dependence of for conductor's electrical resistivity rho due to electron surface scattering is most commonly described within the framework of Fuchs and Sondheimer (FS) and their various extensions, which uses a phenomenological scattering parameter p to define the probability of electrons being elastically (i.e. specularly) scattered by the surface without causing an increase of rho at reduced size. However, a basic understanding of what surface chemistry and structure parameters determine the specularity p is still lacking. In addition, the assumption of a spherical Fermi surface in the FS model is too simple for transition metals to give accurate account of the actual surface scattering effect. The goal of this study is to develop an understanding of the physics governing electron surface/interface scattering in transition metals and to study the significance of their Fermi surface shape on surface scattering. The advancement of the scientific knowledge in electron surface and interface scattering of transition metals can provide insights into how to design high-conductivity nanowires that will facilitate the viable development of advanced integrated circuits, thermoelectric power generation and spintronics. Sequential in situ and ex situ transport measurements as a function of surface chemistry demonstrate that electron surface/interface scattering can be engineered by surface doping, causing a decrease in the rho. For instance, the rho of 9.3-nm-thick epitaxial and polycrystalline Cu is reduced by 11--13% when coated with 0.75 nm Ni. This is due to electron surface scattering which exhibits a specularity p = 0.7 for the Cu-vacuum interface that transitions to completely diffuse (p = 0) when exposed to air. In contrast, Ni-coated surfaces

  1. American Studies in Transition

    DEFF Research Database (Denmark)

    Nye, David

    Papers first given at a conference the previous year in Fåborg, Denmark, with a dual focus on 20th century America and new methods in American Studies.......Papers first given at a conference the previous year in Fåborg, Denmark, with a dual focus on 20th century America and new methods in American Studies....

  2. Transition State Theory for dissipative systems without a dividing surface

    CERN Document Server

    Revuelta, F; Benito, R M; Borondo, F

    2015-01-01

    Transition State Theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when the reactive system is coupled to an environment. The calculations made in this way then overestimate the reaction rate and the results depend critically on the choice of the dividing surface. In this Letter, we study the phase space of a stochastically driven system close to an energetic barrier in order to identify the geometric structure unambiguously determining the reactive trajectories, which is then incorporated in a simple rate formula for reactions in condensed phase that is both independent of the dividing surface and exact.

  3. Dynamic effects induced transition of droplets on biomimetic superhydrophobic surfaces.

    Science.gov (United States)

    Jung, Yong Chae; Bhushan, Bharat

    2009-08-18

    Superhydrophobic surfaces have considerable technological potential for various applications because of their extreme water-repellent properties. Dynamic effects, such as the bouncing and vibration of a droplet, can destroy the composite solid-air-liquid interface. The impact pressure of a bouncing droplet and the inertia force of a vibrating droplet affect the transition from a solid-air-liquid interface to a solid-liquid interface. Therefore, it is necessary to study the dynamic effect of droplets under various system parameters (impact velocity and frequency and amplitude of vibration). A new model for the prediction of the wetting and dewetting process during droplet vibration based on the relationship between the adhesion force and the inertia force of a droplet is proposed. To investigate whether micro-, nano-, and hierarchical structures can resist the destabilizing factors responsible for the transition, a study of bouncing and vibration of a water droplet is systematically conducted on various surfaces. The physics of wetting phenomena for water droplet studies is of fundamental importance in the geometrical design of superhydrophobic surfaces.

  4. Surface immobilization of antibody on silk fibroin through conformational transition.

    Science.gov (United States)

    Lu, Qiang; Wang, Xiaoqin; Zhu, Hesun; Kaplan, David L

    2011-07-01

    In recent studies silk fibroin has been explored as a new material platform for biosensors. Based on these developments, a procedure for the immobilization of antibodies on silk fibroin substrates was developed as a route to functionalizing these biosensor systems. By controlling the conformational transition of the silk fibroin, a primary antibody was immobilized and enriched at the surface of silk fibroin substrates under mild reaction conditions to maintain antibody function. Compared to chemical crosslinking, the immobilization efficiency in the present approach was increased significantly. This method, achieving high loading of antibody while retaining function, improves the feasibility of silk fibroin as a platform material for biosensor applications.

  5. Surface segregation energies in transition-metal alloys

    DEFF Research Database (Denmark)

    Ruban, Andrei; Skriver, Hans Lomholt; Nørskov, Jens Kehlet

    1999-01-01

    We present a database of 24 x 24 surface segregation energies of single transition metal impurities in transition-metal hosts obtained by a Green's-function linear-muffin-tin-orbitals method in conjunction with the coherent potential and atomic sphere approximations including a multipole correction...

  6. Termination-specific study of oxygen vacancy transition levels on SrTiO3(001) surfaces by scanning tunneling spectroscopy

    Science.gov (United States)

    Sitaputra, Wattaka; Sivadas, Nikhil; Skowronski, Marek; Xiao, Di; Feenstra, Randall

    2015-03-01

    We have studied the surface electronic structure of oxygen vacancies on SrTiO3(001) surfaces using scanning tunneling spectroscopy and DFT calculations with local spin density approximation (LSDA +U). With high dynamic range measurements, a mid-gap level associated with the surface oxygen vacancies was observed for SrO-terminated surfaces. TiO2-terminated surfaces, on the other hand, did not exhibit observable mid-gap states (this lack of signal is believed to be due to the nature of defect wavefunction involved, as well as possibly involving transport limitations in the STS measurements). Both vacuum-cleaved and MBE-grown surface have been studied. For the former, the Fermi level is pinned near mid-gap owing to disorder-induced surface states. The amount of surface disorder can be controlled in the case of epitaxially grown surfaces. Rougher MBE-grown surfaces were found to exhibit similar spectral characteristics to the cleaved surfaces, while a shift of the Fermi level toward the conduction band was observed for flatter grown surfaces. Notably, with a decreasing number of disorder-induced surface states, the Fermi level is found to be pinned within the observed band of oxygen vacancy levels. This research was supported by AFOSR Grant No. FA9550-12-1-0479, and it used resources of the National Energy Research Scientific Computing Center, supported by the Office of Science, US Department of Energy under Contract No. DEAC02-05CH11231.

  7. Surface Micromachined Arrays of Transition-Edge Detectors Project

    Data.gov (United States)

    National Aeronautics and Space Administration — An innovative surface micromachining technique is described for the fabrication of closely-packed arrays of transition edge sensor (TES) x-ray microcalorimeters....

  8. Water and Ethanol Droplet Wetting Transition during Evaporation on Omniphobic Surfaces

    Science.gov (United States)

    Chen, Xuemei; Weibel, Justin A.; Garimella, Suresh V.

    2015-11-01

    Omniphobic surfaces with reentrant microstructures have been investigated for a range of applications, but the evaporation of high- and low-surface-tension liquid droplets placed on such surfaces has not been rigorously studied. In this work, we develop a technique to fabricate omniphobic surfaces on copper substrates to allow for a systematic examination of the effects of surface topography on the evaporation dynamics of water and ethanol droplets. Compared to a water droplet, the ethanol droplet not only evaporates faster, but also inhibits Cassie-to-Wenzel wetting transitions on surfaces with certain geometries. We use an interfacial energy-based description of the system, including the transition energy barrier and triple line energy, to explain the underlying transition mechanism and behaviour observed. Suppression of the wetting transition during evaporation of droplets provides an important metric for evaluating the robustness of omniphobic surfaces requiring such functionality.

  9. Dilution in Transition Zone between Rising Plumes and Surface Plumes

    DEFF Research Database (Denmark)

    Larsen, Torben

    2004-01-01

    The papers presents some physical experiments with the dilution of sea outfall plumes with emphasize on the transition zone where the relative fast flowing vertical plume turns to a horizontal surface plume following the slow sea surface currents. The experiments show that a considerable dilution...

  10. Direct NO decomposition over stepped transition-metal surfaces

    DEFF Research Database (Denmark)

    Falsig, Hanne; Bligaard, Thomas; Christensen, Claus H.

    2007-01-01

    We establish the full potential energy diagram for the direct NO decomposition reaction over stepped transition-metal surfaces by combining a database of adsorption energies on stepped metal surfaces with known Bronsted-Evans-Polanyi (BEP) relations for the activation barriers of dissociation...

  11. Extending surface Raman spectroscopy to transition metals for practical applications IV. A study on corrosion inhibition of benzotriazole on bare Fe electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Yao, J.L.; Ren, B.; Huang, Z.F.; Cao, P.G.; Gu, R.A.; Tian, Z.-Q

    2003-04-20

    The emphasis in the present study was placed on developing Raman spectroscopy into a versatile technique, which offers an opportunity for investigating the inhibition effect on the corrosion process of bare Fe surfaces. Several surface pretreatments have been developed to bare Fe electrodes in order to obtain a surface of optimal surface-enhanced Raman scattering (SERS). It has been shown that the surface enhancement factor (SEF) of a bare Fe electrode can reach about two to three orders, depending on the roughening procedure. Therefore, SERS can be extended successfully to study some Fe electrode systems of practical importance. Here we present a study on the film formation process and inhibition effect of benzotriazole (BTA) on Fe surfaces. The results show that BTA interacts with Fe surface through its two N atoms of the triazole ring and surface complex polymer of [Fe{sub n}(BTA){sub p}]{sub m} is formed, which may suppress the dissolution and oxidation of Fe effectively. In addition, the solution pH, the synergetic effect of I{sup -} with BTA was revealed to have a significant influence on the inhibition efficiency.

  12. The glass-liquid transition of water on hydrophobic surfaces.

    Science.gov (United States)

    Souda, Ryutaro

    2008-09-28

    Interactions of thin water films with surfaces of graphite and vitrified room-temperature ionic liquid [1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF(6)])] were investigated using time-of-flight secondary ion mass spectrometry as a function of temperature and annealing time to elucidate the glass-liquid transition of water at the molecular level. Surface diffusion of water occurs at temperatures higher than 120 K, thereby forming three-dimensional clusters (a two-dimensional layer) on the [bmim][PF(6)] (graphite) surface. The hydrophobic effect of the surface decreases with increasing coverage of water; the bulklike properties evolve up to 40 ML, as evidenced by the occurrence of film dewetting at around the conventional glass transition temperature (140 K). Results also showed that aging is necessary for the water monolayer (a 40 ML water film) to dewet the graphite ([bmim][PF(6)]) surface. The occurrence of aging is explainable by the successive evolution of two distinct liquids during the glass-liquid transition: low density liquid is followed by supercooled liquid water. The water monolayer on graphite is characterized by the preferred orientation of unpaired OH groups toward the surface; this structure is arrested during the aging time despite the occurrence of surface diffusion. However, the water monolayer formed on the [bmim][PF(6)] surface agglomerates immediately after the commencement of surface diffusion. The structure of low density liquid tends to be arrested by the attractive interaction with the neighbors.

  13. Size Driven Ferroelectric-Paraelectric Phase Transition from the Surface Energy Viewpoint

    Institute of Scientific and Technical Information of China (English)

    钟维烈; 王渊旭; 张沛霖

    2003-01-01

    The size driven ferroelectric-paraelectric phase transition in a ferroelectric of small size is studied within the framework of Landau phase transition theory. The transition is a consequence of the competition between decreasing the volume free energy by polarization and increasing the surface energy of the ferroelectric phase,which has a surface energy density higher than that in the paraelectric phase. A simple expression for the ferroelectric critical size as a function of the Landau free energy coefficients and the surface energy density is derived.

  14. Trends in catalytic NO decomposition over transition metal surfaces

    DEFF Research Database (Denmark)

    Falsig, Hanne; Bligaard, Thomas; Rass-Hansen, Jeppe

    2007-01-01

    The formation of NOx from combustion of fossil and renewable fuels continues to be a dominant environmental issue. We take one step towards rationalizing trends in catalytic activity of transition metal catalysts for NO decomposition by combining microkinetic modelling with density functional...... theory calculations. We show specifically why the key problem in using transition metal surfaces to catalyze direct NO decomposition is their significant relative overbinding of atomic oxygen compared to atomic nitrogen....

  15. Wetting transitions on textured hydrophilic surfaces

    Science.gov (United States)

    Ishino, C.; Okumura, K.

    2008-04-01

    We consider the quasi-static energy of a drop on a textured hydrophilic surface, with taking the contact angle hysteresis (CAH) into account. We demonstrate how energy varies as the contact state changes from the Cassie state (in which air is trapped at the drop bottom) to the Wenzel state (in which liquid fills the texture at the drop bottom) assuming that the latter state nucleates from the center of the drop bottom. When the textured substrate is hydrophilic enough to allow spontaneous penetration of liquid film of the texture thickness, the present theory asserts that the drop develops into an experimentally observed state in which a drop looks like an egg fried without flipped over (sunny-side up) with a well-defined radius of “the egg yolk.” Otherwise, the final contact state of the drop becomes like a Wenzel state, but with the contact circle smaller than the original Wenzel state due to the CAH. We provide simple analytical estimations for the yolk radius of the “sunny-side-up” state and for the final radius of the contact circle of the pseudo-Wenzel state.

  16. Hydrogen desorption from MgH2(110) surface with transition-metal catalyst: a DFT study of energetics and barriers

    Science.gov (United States)

    Wang, Lin-Lin; Johnson, Duane D.

    2011-03-01

    Transition-metal (TM) catalysts are widely used in hydrogen-storage materials to increase hydrogen absorption and desorption kinetics. Using density functional theory calculations, we elucidate the catalytic effect of Ti on H-desorption from Mg H2 (110) surface. Kinetic energy barriers of different reaction pathways of hydrogen desorption are calculated via nudged-elastic-band method. We find that Ti dopant is effective in reducing kinetic barriers, in agreement with experimental observations. We also find that magnetic degrees of freedom must be carefully included to describe the change of magnetic states during catalytic-enhanced desorption. As vacancy migration barriers are lower than desorption barrier, bulk diffusion of H inherently feeds into the favorable surface desorption mechanism. Supported by the DOE/BES under DE-FG02-03ER15476 (Catalysis), DEFC36-05GO15064 (Sandia Metal-Hydride Center of Excellence), DE-FG02-03ER46026 (Materials), and DE-AC02-07CH11358 at the Ames Laboratory operated by Iowa State University.

  17. Surface order-disorder phase transitions and percolation

    CERN Document Server

    Gimenez, M Cecilia; Ramirez-Pastor, Antonio J

    2008-01-01

    In the present paper, the connection between surface order-disorder phase transitions and the percolating properties of the adsorbed phase has been studied. For this purpose, four lattice-gas models in presence of repulsive interactions have been considered. Namely, monomers on honeycomb, square and triangular lattices, and dimers (particles occupying two adjacent adsorption sites) on square substrates. By using Monte Carlo simulation and finite-size scaling analysis, we obtain the percolation threshold $\\theta_c$ of the adlayer, which presents an interesting dependence with $w/k_BT$ (being $w$, $k_B$ and $T$, the lateral interaction energy, the Boltzmann's constant and temperature, respectively). For each geometry and adsorbate size, a phase diagram separating a percolating and a non-percolating region is determined.

  18. Using Coarse Resolution Land Surface Temperature Time Series Data for Vegetation Analysis in the Taiga Tundra Transition Zone. a Case Study for Yamal, Krasnoyarsk Kray and Yakutia

    Science.gov (United States)

    Urban, M.; Schmullius, C. C.; Hese, S.; Herold, M.

    2011-12-01

    Predictions from Global Climate Models have shown increasing trends of global temperature for the 21th century. Since the arctic regions are highly vulnerable to global climate changes, rising temperatures will lead to an intensification of vegetation activity which benefits the extension of the boreal forest into tundra areas. Especially the recruitment of trees into the northern regions, which were controlled by summer temperature and the length of the growing season, is of high importance for the Global Climate System. The tree line movement will lead to a positive feedback in climate conditions since dark forest areas will reduce the albedo which leads to higher warming rates. A multi scale concept for the monitoring of the arctic tree line and changes in vegetation structure in the taiga tundra transition zone of Siberia using Earth Observation data and products on coarse, medium and high spatial resolution is presented. On coarse scale, global land surface temperature data from TERRA, AQUA, ERS and ENVISAT as well as land cover, biomass and phenological information will be integrated to analyze the vegetation composition within the taiga tundra transition zone. On medium spatial resolution, optical and SAR remote sensing data with a pixel size of approx. 30 m will be used to analyze the vegetation structure at the tree line. On very high spatial scale recent Rapideye and Corona imagery from the 1960s will be used to identify vegetation changes and the movement of trees within this 40-50 year time period. As this is a multi-scale approach, the findings on all spatial scales can be connected to each other to verify the results. The first results at coarse scale level have shown the relation between the mean summer temperature and the location of the arctic tree line, which was extracted from the Circumpolar Arctic Vegetation Map (CAVM) by Walker et al. (2005). The assumption is that trees have their optimal growing conditions at a mean summer temperature of 10

  19. Wetting, prewetting and surface transitions in type-I superconductors

    Science.gov (United States)

    Indekeu, J. O.; van Leeuwen, J. M. J.

    1995-02-01

    Within the Ginzburg-Landau theory, which is quantitatively correct for classical superconductors, it is shown that a type-I superconductor can display an interface delocalization or “wetting” transition, in which a macroscopically thick superconducting layer intrudes from the surface into the bulk normal phase. The condition for this transition to occur is that the superconducting order parameter | ψ| 2 is enhanced at the surface. This corresponds to a negative surface extrapolation length b. The wetting transition takes place at bulk two-phase coexistence of normal and superconducting phases, at a temperature TD below the critical temperature Tc, and at magnetic field HD = Hc( TD). The field is applied parallel to the surface. Surprisingly, the order of the wetting transition is controlled by a bulk material constant, the Ginzburg-Landau parameter κ. This is very unusual, since in other systems (fluids, Ising magnets,…) the order of the wetting transition depends on surface parameters that are difficult to determine or control. For superconductors, first-order wetting is predicted for 0 ≤ κ wetting for 0.374 wetting, the prewetting extension is also found. Unlike in standard wetting problems, the prewetting line does not terminate at a critical point but changes from first to second order at a tricritical point. Twinning-plane superconductivity (TPS) is reinterpreted as a prewetting phenomenon. The possibility of critical wetting in superconductors is especially interesting because this phenomenon has largely eluded experimental verification in any system until now. Furthermore, superconductors provide a realization of wetting in systems with short-range (exponentially decaying) interactions. This is very different from the usual long-range (algebraically decaying) interactions, such as van der Waals forces, and has important consequences for the wetting characteristics.

  20. Bullet-to-streamer transition on the liquid surface of a plasma jet in atmospheric pressure

    Science.gov (United States)

    Yoon, S.-Y.; Kim, G.-H.; Kim, S.-J.; Bae, B.; Kim, N.-K.; Lee, H.; Bae, N.; Ryu, S.; Yoo, S. J.; Kim, S. B.

    2017-01-01

    This study investigated the transition of the plasma shape from a ring-shaped bullet to a pin-like streamer adjacent to the electrolyte surface in a kHz-driven helium atmospheric pressure plasma jet. The transition was observed by synchronized fast images, plasma propagation speed, time-resolved emission profile of Hβ, and spatially and temporally resolved helium metastable density. The transition height increased when electrolyte evaporation was enhanced. The plasma continued to discharge on the electrolyte surface even in the absence of metastable species, i.e., the discharge mechanism changed from Penning ionization between helium metastable and ambient nitrogen to electron collision on evaporated water.

  1. Cohesion and coordination effects on transition metal surface energies

    Science.gov (United States)

    Ruvireta, Judit; Vega, Lorena; Viñes, Francesc

    2017-10-01

    Here we explore the accuracy of Stefan equation and broken-bond model semiempirical approaches to obtain surface energies on transition metals. Cohesive factors are accounted for either via the vaporization enthalpies, as proposed in Stefan equation, or via cohesive energies, as employed in the broken-bond model. Coordination effects are considered including the saturation degree, as suggested in Stefan equation, employing Coordination Numbers (CN), or as the ratio of broken bonds, according to the bond-cutting model, considering as well the square root dependency of the bond strength on CN. Further, generalized coordination numbers CN bar are contemplated as well, exploring a total number of 12 semiempirical formulations on the three most densely packed surfaces of 3d, 4d, and 5d Transition Metals (TMs) displaying face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. Estimates are compared to available experimental surface energies obtained extrapolated to zero temperature. Results reveal that Stefan formula cohesive and coordination dependencies are only qualitative suited, but unadvised for quantitative discussion, as surface energies are highly overestimated, favoring in addition the stability of under-coordinated surfaces. Broken-bond cohesion and coordination dependencies are a suited basis for quantitative comparison, where square-root dependencies on CN to account for bond weakening are sensibly worse. An analysis using Wulff shaped averaged surface energies suggests the employment of broken-bond model using CN to gain surface energies for TMs, likely applicable to other metals.

  2. Evolution of vortex-surface fields in transitional boundary layers

    Science.gov (United States)

    Yang, Yue; Zhao, Yaomin; Xiong, Shiying

    2016-11-01

    We apply the vortex-surface field (VSF), a Lagrangian-based structure-identification method, to the DNS database of transitional boundary layers. The VSFs are constructed from the vorticity fields within a sliding window at different times and locations using a recently developed boundary-constraint method. The isosurfaces of VSF, representing vortex surfaces consisting of vortex lines with different wall distances in the laminar stage, show different evolutionary geometries in transition. We observe that the vortex surfaces with significant deformation evolve from wall-parallel planar sheets through hairpin-like structures and packets into a turbulent spot with regeneration of small-scale hairpins. From quantitative analysis, we show that a small number of representative or influential vortex surfaces can contribute significantly to the increase of the drag coefficient in transition, which implies a reduced-order model based on VSF. This work has been supported in part by the National Natural Science Foundation of China (Grant Nos. 11472015, 11522215 and 11521091), and the Thousand Young Talents Program of China.

  3. LDA+DMFT study of metal-insulator transition in the bulk and at the surface of Ca{sub x}Sr{sub 2-x}RuO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Karolak, Michael; Wehling, Tim; Lechermann, Frank; Lichtenstein, Alexander [I. Institut fuer Theoretische Physik, Universitaet Hamburg, Jungiusstrasse 9, 20355 Hamburg (Germany)

    2009-07-01

    Ca{sub x}Sr{sub 2-x}RuO{sub 4} is an interesting model system to study the interplay of structural distortions and the electronic metal to insulator transition. We present an ab-initio study within the LDA+DMFT framework of this system. In this way we account for changes in the one particle Hamiltonian due to the structural distortions in a first principles manner. We obtain the electronic density of states and the self energy. The mechanism of the metal to insulator transition in the bulk and at the surface of this system is discussed. A strong enhancement of electron correlation effects is found for the low temperature structures.

  4. Noncollinear magnetism in surfaces and interfaces of transition metals

    Energy Technology Data Exchange (ETDEWEB)

    Tan, Huahai

    2009-09-15

    Noncollinear (NC) magnetism is common in nature, especially when there exist geometrical frustration and chemical imparity in the system. In this work we studied the NC magnetism and the response to external magnetic fields in surfaces and interfaces of transition metals by using an semi-empirical tight-binding (TB) method that parameterized to the ab initio TB-LMTO calculations. We implemented this method to study two systems. The first one is the system of 6 Mn monolayers on Fe(001) substrate. Due to the complex structure and magnetic properties of Mn, we found 23 collinear magnetic configurations but only one NC configuration. The collinear ground state has a layered antiferromagnetic (AFM) coupling which agrees with previous experiments and calculations. In the NC configuration the local AFM coupling in the Mn layers is preserved, but the surface is 90 degree coupled to the substrate. Similar to the experiment in CdCr{sub 2}O{sub 4}, we obtained a collinear plateau in the NC evolution of the average magnetic moment in Mn slab under external magnetic fields. Another is the system of a Cr monolayer on a stepped Fe(001) substrate. As expected, the local AFM coupling in the interface of Cr and Fe are preserved. However, the edge Cr atoms is about 90 coupled to their nearest Fe neighbors. We also simulated the procedure of adding more Cr coverages gradually to a Cr bilayer coverage. As coverages increase, the magnetic moments in the Cr interface reduce, and the collinear plateau becomes wider as coverages increase. However, the saturation fields in both the two systems are extremely high, around 10 kT.We expect that when the effect of temperature is taken into account, and in some proper systems, the saturation fields could be largely reduced to the scale that can be implemented in experiment, and our study may shed light on information storage devices with ultrahigh storage density. (orig.)

  5. Surface Effects on the Mott-Hubbard Transition in Archetypal V{2}O{3}.

    Science.gov (United States)

    Lantz, G; Hajlaoui, M; Papalazarou, E; Jacques, V L R; Mazzotti, A; Marsi, M; Lupi, S; Amati, M; Gregoratti, L; Si, L; Zhong, Z; Held, K

    2015-12-04

    We present an experimental and theoretical study exploring surface effects on the evolution of the metal-insulator transition in the model Mott-Hubbard compound Cr-doped V{2}O{3}. We find a microscopic domain formation that is clearly affected by the surface crystallographic orientation. Using scanning photoelectron microscopy and x-ray diffraction, we find that surface defects act as nucleation centers for the formation of domains at the temperature-induced isostructural transition and favor the formation of microscopic metallic regions. A density-functional theory plus dynamical mean-field theory study of different surface terminations shows that the surface reconstruction with excess vanadyl cations leads to doped, and hence more metallic, surface states, which explains our experimental observations.

  6. Mirror reactor surface study

    Energy Technology Data Exchange (ETDEWEB)

    Hunt, A. L.; Damm, C. C.; Futch, A. H.; Hiskes, J. R.; Meisenheimer, R. G.; Moir, R. W.; Simonen, T. C.; Stallard, B. W.; Taylor, C. E.

    1976-09-01

    A general survey is presented of surface-related phenomena associated with the following mirror reactor elements: plasma first wall, ion sources, neutral beams, director converters, vacuum systems, and plasma diagnostics. A discussion of surface phenomena in possible abnormal reactor operation is included. Several studies which appear to merit immediate attention and which are essential to the development of mirror reactors are abstracted from the list of recommended areas for surface work. The appendix contains a discussion of the fundamentals of particle/surface interactions. The interactions surveyed are backscattering, thermal desorption, sputtering, diffusion, particle ranges in solids, and surface spectroscopic methods. A bibliography lists references in a number of categories pertinent to mirror reactors. Several complete published and unpublished reports on surface aspects of current mirror plasma experiments and reactor developments are also included.

  7. Minimum action transition paths connecting minima on an energy surface

    Science.gov (United States)

    Koehl, Patrice

    2016-11-01

    Dynamics is essential to the biological functions of many bio-molecules, yet our knowledge of dynamics remains fragmented. Experimental techniques for studying bio-molecules either provide high resolution information on static conformations of the molecule or provide low-resolution, ensemble information that does not shed light on single molecule dynamics. In parallel, bio-molecular dynamics occur at time scale that are not yet attainable through detailed simulation methods. These limitations are especially noticeable when studying transition paths. To address this issue, we report in this paper two methods that derive meaningful trajectories for proteins between two of their conformations. The first method, MinActionPath, uses approximations of the potential energy surface for the molecule to derive an analytical solution of the equations of motion related to the concept of minimum action path. The second method, RelaxPath, follows the same principle of minimum action path but implements a more sophisticated potential, including a mixed elastic potential and a collision term to alleviate steric clashes. Using this new potential, the equations of motion cannot be solved analytically. We have introduced a relaxation method for solving those equations. We describe both the theories behind the two methods and their implementations, focusing on the specific techniques we have used that make those implementations amenable to study large molecular systems. We have illustrated the performance of RelaxPath on simple 2D systems. We have also compared MinActionPath and RelaxPath to other methods for generating transition paths on a well suited test set of large proteins, for which the end points of the trajectories as well as an intermediate conformation between those end points are known. We have shown that RelaxPath outperforms those other methods, including MinActionPath, in its ability to generate trajectories that get close to the known intermediates. We have also shown

  8. Minimum action transition paths connecting minima on an energy surface.

    Science.gov (United States)

    Koehl, Patrice

    2016-11-14

    Dynamics is essential to the biological functions of many bio-molecules, yet our knowledge of dynamics remains fragmented. Experimental techniques for studying bio-molecules either provide high resolution information on static conformations of the molecule or provide low-resolution, ensemble information that does not shed light on single molecule dynamics. In parallel, bio-molecular dynamics occur at time scale that are not yet attainable through detailed simulation methods. These limitations are especially noticeable when studying transition paths. To address this issue, we report in this paper two methods that derive meaningful trajectories for proteins between two of their conformations. The first method, MinActionPath, uses approximations of the potential energy surface for the molecule to derive an analytical solution of the equations of motion related to the concept of minimum action path. The second method, RelaxPath, follows the same principle of minimum action path but implements a more sophisticated potential, including a mixed elastic potential and a collision term to alleviate steric clashes. Using this new potential, the equations of motion cannot be solved analytically. We have introduced a relaxation method for solving those equations. We describe both the theories behind the two methods and their implementations, focusing on the specific techniques we have used that make those implementations amenable to study large molecular systems. We have illustrated the performance of RelaxPath on simple 2D systems. We have also compared MinActionPath and RelaxPath to other methods for generating transition paths on a well suited test set of large proteins, for which the end points of the trajectories as well as an intermediate conformation between those end points are known. We have shown that RelaxPath outperforms those other methods, including MinActionPath, in its ability to generate trajectories that get close to the known intermediates. We have also shown

  9. Surface analysis of transition metal oxalates: Damage aspects

    Energy Technology Data Exchange (ETDEWEB)

    Chenakin, S.P., E-mail: chenakin@imp.kiev.ua [Université Libre de Bruxelles (ULB), Chimie-Physique des Matériaux, B-1050 Bruxelles (Belgium); Institute of Metal Physics, Nat. Acad. Sci. of Ukraine, Akad. Vernadsky Blvd. 36, 03680 Kiev (Ukraine); Szukiewicz, R. [Université Libre de Bruxelles (ULB), Chimie-Physique des Matériaux, B-1050 Bruxelles (Belgium); Barbosa, R.; Kruse, N. [Université Libre de Bruxelles (ULB), Chimie-Physique des Matériaux, B-1050 Bruxelles (Belgium); Voiland School of Chemical Engineering and Bioengineering, Washington State University, 155 Wegner Hall, Pullman, WA 99164-6515 (United States)

    2016-05-15

    Highlights: • Gas evolution from the Mn, Co, Ni and Cu oxalate hydrates in vacuum, during exposure to X-rays and after termination of X-ray irradiation is studied. • A comparative study of the damage caused by X-rays in NiC{sub 2}O{sub 4} and CuC{sub 2}O{sub 4} is carried out. • Effect of Ar{sup +} bombardment on the structure and composition of CoC{sub 2}O{sub 4} is studied. - Abstract: The behavior of transition metal oxalates in vacuum, under X-ray irradiation and low-energy Ar{sup +} ion bombardment was studied. A comparative mass-spectrometric analysis was carried out of gas evolution from the surface of Mn, Co, Ni and Cu oxalate hydrates in vacuum, during exposure to X-rays and after termination of X-ray irradiation. The rates of H{sub 2}O and CO{sub 2} liberation from the oxalates were found to be in an inverse correlation with the temperatures of dehydration and decomposition, respectively. X-ray photoelectron spectroscopy (XPS) was employed to study the X-ray induced damage in NiC{sub 2}O{sub 4} and CuC{sub 2}O{sub 4} by measuring the various XP spectral characteristics and surface composition of the oxalates as a function of time of exposure to X-rays. It was shown that Cu oxalate underwent a significantly faster degradation than Ni oxalate and demonstrated a high degree of X-ray induced reduction from the Cu{sup 2+} to the Cu{sup 1+} chemical state. 500 eV Ar{sup +} sputter cleaning of CoC{sub 2}O{sub 4} for 10 min was found to cause a strong transformation of the oxalate structure which manifested itself in an appreciable alteration of the XP core-level and valence band spectra. The analysis of changes in stoichiometry and comparison of XP spectra of bombarded oxalate with respective spectra of a reference carbonate CoCO{sub 3} implied that the bombardment-induced decomposition of CoC{sub 2}O{sub 4} gave rise to the formation of CoO-like and disordered CoCO{sub 3}-like phases.

  10. Surface entropy of liquid transition and noble metals

    Science.gov (United States)

    Gosh, R. C.; Das, Ramprosad; Sen, Sumon C.; Bhuiyan, G. M.

    2015-07-01

    Surface entropy of liquid transition and noble metals has been investigated using an expression obtained from the hard-sphere (HS) theory of liquid. The expression is developed from the Mayer's extended surface tension formula [Journal of Non-Crystalline Solids 380 (2013) 42-47]. For interionic interaction in metals, Brettonet-Silbert (BS) pseudopotentials and embedded atom method (EAM) potentials have been used. The liquid structure is described by the variational modified hypernetted chain (VMHNC) theory. The essential ingredient of the expression is the temperature dependent effective HS diameter (or packing fraction), which is calculated from the aforementioned potentials together with the VMHNC theory. The obtained results for the surface entropy using the effective HS diameter are found to be good in agreement with the available experimental as well as other theoretical values.

  11. Evolution of material surfaces in the temporal transition in channel flow

    CERN Document Server

    Zhao, Yaomin; Chen, Shiyi

    2016-01-01

    We report a Lagrangian study on the evolution of material surfaces in the K-type temporal transitional channel flow. Based on the Eulerian velocity field from the DNS, a backward-particle-tracking method is applied to solve the transport equation of the Lagrangian scalar field, and then the iso-surfaces of the Lagrangian field can be extracted as material surfaces in the evolution. Three critical issues for Lagrangian investigations on the evolution of coherent structures using material surfaces are addressed. First, the initial scalar field is uniquely determined based on proposed criteria, so that the initial material surfaces can be approximated as vortex surfaces, and keep invariant in the initial laminar state. Second, the evolution of typical material surfaces initially from different wall distances is presented, and then the influential material surface with the maximum deformation is identified. Large vorticity variations with the maximum curvature growth of vortex lines are also observed on this surf...

  12. Spectroscopic ellipsometry of SrTiO{sub 3} crystals applied to antiferrodistortive surface phase transition

    Energy Technology Data Exchange (ETDEWEB)

    Dejneka, Alexandr; Jastrabik, Lubomir [Institute of Physics ASCR, Na Slovance 2, 18221 Prague (Czech Republic); Trepakov, Vladimir [Institute of Physics ASCR, Na Slovance 2, 18221 Prague (Czech Republic); Ioffe Physiclal-Technical Institute RAS, 194 021 St-Petersburg (Russian Federation)

    2010-08-15

    This work is devoted to the ellipsometric study of antiferrodistortive (AFD) O{sub h}{sup 1}{yields} D{sub 4h}{sup 18} cubic-to-tetragonal phase transition (PT) of SrTiO{sub 3} surface. Strong influence of surface defect structure on magnitude and temperature evolutions of surface refractive index related to PT was found and investigated. It is shown that even small surface imperfections result in enhancement and strong changes of the surface refractive index when approaching the temperature of PT. This effect is caused by emergence and evolutions in the surface of the structural changes corresponding to order parameter at the temperatures sufficiently higher than transition temperature in the bulk. In the case of structurally perfect crystal surface, the features of the temperature dependence of surface refractive index appeared to be very small and visible at the temperatures a little smaller than transition temperature for bulk that agrees well with predictions of Kaganov-Omel'yanchuk theory. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  13. Hot Electron Photoemission from Plasmonic Nanostructures: The Role of Surface Photoemission and Transition Absorption

    DEFF Research Database (Denmark)

    Babicheva, Viktoriia; Zhukovsky, Sergei; Ikhsanov, Renat Sh;

    2015-01-01

    We study mechanisms of photoemission of hot electrons from plasmonic nanoparticles. We analyze the contribution of "transition absorption", i.e., loss of energy of electrons passing through the boundary between different materials, to the surface mechanism of photoemission. We calculate photoemis...

  14. Mixing and Transition Control Studied

    Science.gov (United States)

    1996-01-01

    Considerable progress in understanding nonlinear phenomena in both unbounded and wallbounded shear flow transition has been made through the use of a combination of high- Reynolds-number asymptotic and numerical methods. The objective of this continuing work is to fully understand the nonlinear dynamics so that ultimately (1) an effective means of mixing and transition control can be developed and (2) the source terms in the aeroacoustic noise problem can be modeled more accurately. Two important aspects of the work are that (1) the disturbances evolve from strictly linear instability waves on weakly nonparallel mean flows so that the proper upstream conditions are applied in the nonlinear or wave-interaction streamwise region and (2) the asymptotic formulations lead to parabolic problems so that the question of proper out-flow boundary conditions--still a research issue for direct numerical simulations of convectively unstable shear flows--does not arise. Composite expansion techniques are used to obtain solutions that account for both mean-flow-evolution and nonlinear effects. A previously derived theory for the amplitude evolution of a two-dimensional instability wave in an incompressible mixing layer (which is in quantitative agreement with available experimental data for the first nonlinear saturation stage for a plane-jet shear layer, a circular-jet shear layer, and a mixing layer behind a splitter plate) have been extended to include a wave-interaction stage with a three-dimensional subharmonic. The ultimate wave interaction effects can either give rise to explosive growth or an equilibrium solution, both of which are intimately associated with the nonlinear self-interaction of the three dimensional component. The extended theory is being evaluated numerically. In contrast to the mixing-layer situation, earlier comparisons of theoretical predictions based on asymptotic methods and experiments in wall-bounded shear-flow transition have been somewhat lacking

  15. PUREX transition project case study

    Energy Technology Data Exchange (ETDEWEB)

    Jasen, W.G.

    1996-04-15

    In December 1992, the US Department of Energy (DOE) directed that the Plutonium-Uranium Extraction (PUREX) Plant be shut down and deactivated because it was no longer needed to support the nation`s production of weapons-grade plutonium. The PUREX/UO{sub 2} Deactivation Project will establish a safe and environmentally secure configuration for the facility and preserve that configuration for 10 years. The 10-year span is used to predict future maintenance requirements and represents the estimated time needed to define, authorize, and initiate the follow-on decontamination and decommissioning activities. Accomplishing the deactivation project involves many activities. Removing major hazards, such as excess chemicals, spent fuel, and residual plutonium are major goals of the project. The scope of the PUREX Transition Project is described within.

  16. Phase transition on the Si(001) clean surface prepared in UHV MBE chamber: a study by high-resolution STM and in situ RHEED.

    Science.gov (United States)

    Arapkina, Larisa V; Yuryev, Vladimir A; Chizh, Kirill V; Shevlyuga, Vladimir M; Storojevyh, Mikhail S; Krylova, Lyudmila A

    2011-03-14

    The Si(001) surface deoxidized by short annealing at T ~ 925°C in the ultrahigh vacuum molecuar beam epitaxy chamber has been in situ investigated using high-resolution scanning tunneling microscopy (STM)and redegreesected high-energy electron diffraction (RHEED. RHEED patterns corresponding to (2 × 1) and (4 × 4) structures were observed during sample treatment. The (4 × 4) reconstruction arose at T ≲ 600°C after annealing. The reconstruction was observed to be reversible: the (4 × 4) structure turned into the (2 × 1) one at T ≳ 600°C, the (4 × 4) structure appeared again at recurring cooling. The c(8 × 8) reconstruction was revealed by STM at room temperature on the same samples. A fraction of the surface area covered by the c(8 × 8) structure decreased, as the sample cooling rate was reduced. The (2 × 1) structure was observed on the surface free of the c(8 × 8) one. The c(8 × 8) structure has been evidenced to manifest itself as the (4 × 4) one in the RHEED patterns. A model of the c(8 × 8) structure formation has been built on the basis of the STM data. Origin of the high-order structure on the Si(001) surface and its connection with the epinucleation phenomenon are discussed.PACS 68.35.B-·68.37.Ef·68.49.Jk·68.47.Fg.

  17. Transitions between smooth and complex stick-slip sliding of surfaces

    Science.gov (United States)

    Gourdon, Delphine; Israelachvili, Jacob N.

    2003-08-01

    Shear measurements were performed on mica surfaces with molecularly thin films of squalane (C30H62) confined between them. Squalane is a branched hydrocarbon liquid that can be in the liquid, glassy, or liquid-crystalline state under confinement. The friction forces, especially the transitions between smooth and intermittent (e.g., stick-slip) sliding, were measured over a wider range of applied loads (pressures), sliding velocities (shear rates), and temperatures than in previous studies. The results reveal that, depending on the conditions, qualitatively different behavior can arise in the same system. These include both abrupt and continuous transitions, both upper and lower critical transition temperatures, short and very long transient effects, and chaotic, sawtooth, or sinusoidal stick-slip that can slowly decay with time or distance sheared. The differences between these branched and simpler, e.g., spherical, unbranched molecules are compared, as well as with unlubricated (dry) surfaces and macroscopic (geological) systems.

  18. Phase transition on the Si(001 clean surface prepared in UHV MBE chamber: a study by high-resolution STM and in situ RHEED

    Directory of Open Access Journals (Sweden)

    Arapkina Larisa

    2011-01-01

    Full Text Available Abstract The Si(001 surface deoxidized by short annealing at T ~ 925°C in the ultrahigh vacuum molecuar beam epitaxy chamber has been in situ investigated using high-resolution scanning tunneling microscopy (STMand redegreesected high-energy electron diffraction (RHEED. RHEED patterns corresponding to (2 × 1 and (4 × 4 structures were observed during sample treatment. The (4 × 4 reconstruction arose at T ≲ 600°C after annealing. The reconstruction was observed to be reversible: the (4 × 4 structure turned into the (2 × 1 one at T ≳ 600°C, the (4 × 4 structure appeared again at recurring cooling. The c(8 × 8 reconstruction was revealed by STM at room temperature on the same samples. A fraction of the surface area covered by the c(8 × 8 structure decreased, as the sample cooling rate was reduced. The (2 × 1 structure was observed on the surface free of the c(8 × 8 one. The c(8 × 8 structure has been evidenced to manifest itself as the (4 × 4 one in the RHEED patterns. A model of the c(8 × 8 structure formation has been built on the basis of the STM data. Origin of the high-order structure on the Si(001 surface and its connection with the epinucleation phenomenon are discussed. PACS 68.35.B-·68.37.Ef·68.49.Jk·68.47.Fg

  19. Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface

    KAUST Repository

    Yadav, Manoj Kumar

    2016-06-16

    The adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO(100) surface has been studied employing density functional theory. It is found that all these transition metals (TM) on MgO(100) surface are capable of adsorbing dinitrogen (N2), however there is no dissociative adsorption of N2 on single transition metal dopant. When two TM atoms are doped on MgO(100) surface, dissociative adsorption of dinitrogen occurs in all the three cases. Whether the dissociation is spontaneous or is it associated with activation barrier depends on the orientation of N2 molecule approaching the dopant site.

  20. Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals

    DEFF Research Database (Denmark)

    Kitchin, J. R.; Nørskov, Jens Kehlet; Barteau, M. A.;

    2004-01-01

    The modification of the electronic and chemical properties of Pt(111) surfaces by subsurface 3d transition metals was studied using density-functional theory. In each case investigated, the Pt surface d-band was broadened and lowered in energy by interactions with the subsurface 3d metals......, resulting in weaker dissociative adsorption energies of hydrogen and oxygen on these surfaces. The magnitude of the decrease in adsorption energy was largest for the early 3d transition metals and smallest for the late 3d transition metals. In some cases, dissociative adsorption was calculated...

  1. Generic folding and transition hierarchies for surface adsorption of hydrophobic-polar lattice model proteins

    Science.gov (United States)

    Li, Ying Wai; Wüst, Thomas; Landau, David P.

    2013-01-01

    The thermodynamic behavior and structural properties of hydrophobic-polar (HP) lattice proteins interacting with attractive surfaces are studied by means of Wang-Landau sampling. Three benchmark HP sequences (48mer, 67mer, and 103mer) are considered with different types of surfaces, each of which attract either all monomers, only hydrophobic (H) monomers, or only polar (P) monomers, respectively. The diversity of folding behavior in dependence of surface strength is discussed. Analyzing the combined patterns of various structural observables, such as, e.g., the derivatives of the numbers of surface contacts, together with the specific heat, we are able to identify generic categories of folding and transition hierarchies. We also infer a connection between these transition categories and the relative surface strengths, i.e., the ratio of the surface attractive strength to the interchain attraction among H monomers. The validity of our proposed classification scheme is reinforced by the analysis of additional benchmark sequences. We thus believe that the folding hierarchies and identification scheme are generic for HP proteins interacting with attractive surfaces, regardless of chain length, sequence, or surface attraction.

  2. CO adsorption on metal-oxide surfaces doped with transition-metal adatoms

    Energy Technology Data Exchange (ETDEWEB)

    Blomqvist, Janne; Lehman, Lauri; Salo, Petri [Department of Applied Physics, Aalto University, FI-00076 Aalto (Finland)

    2012-05-15

    Using first principles density functional theory calculations, we have studied the adsorption of carbon monoxide (CO) on clean, Ag and Pd doped MgO(001), TiO{sub 2}(110), and {alpha}-Al{sub 2}O{sub 3}(0001) surfaces. Our results show that adsorption of CO on the clean surfaces is generally weak. Ag doping improves the adsorption only weakly, except on the TiO{sub 2} surface. The presence of Pd, however, significantly improves adsorption on all the surfaces studied. On the doped surfaces, the best adsorption sites are always the sites on top of the transition metal adatom, and the interaction range is 3-4 Aa around an isolated adatom. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  3. Surface transition on ice induced by the formation of a grain boundary.

    Directory of Open Access Journals (Sweden)

    Christian Pedersen

    Full Text Available Interfaces between individual ice crystals, usually referred to as grain boundaries, play an important part in many processes in nature. Grain boundary properties are, for example, governing the sintering processes in snow and ice which transform a snowpack into a glacier. In the case of snow sintering, it has been assumed that there are no variations in surface roughness and surface melting, when considering the ice-air interface of an individual crystal. In contrast to that assumption, the present work suggests that there is an increased probability of molecular surface disorder in the vicinity of a grain boundary. The conclusion is based on the first detailed visualization of the formation of an ice grain boundary. The visualization is enabled by studying ice crystals growing into contact, at temperatures between -20°C and -15°C and pressures of 1-2 Torr, using Environmental Scanning Electron Microscopy. It is observed that the formation of a grain boundary induces a surface transition on the facets in contact. The transition does not propagate across facet edges. The surface transition is interpreted as the spreading of crystal dislocations away from the grain boundary. The observation constitutes a qualitatively new finding, and can potentially increase the understanding of specific processes in nature where ice grain boundaries are involved.

  4. A new approach to define surface/sub-surface transition in gravel beds

    Science.gov (United States)

    Haynes, Heather; Ockelford, Anne-Marie; Vignaga, Elisa; Holmes, William

    2012-12-01

    The vertical structure of river beds varies temporally and spatially in response to hydraulic regime, sediment mobility, grain size distribution and faunal interaction. Implicit are changes to the active layer depth and bed porosity, both critical in describing processes such as armour layer development, surface-subsurface exchange processes and siltation/ sealing. Whilst measurements of the bed surface are increasingly informed by quantitative and spatial measurement techniques (e.g., laser displacement scanning), material opacity has precluded the full 3D bed structure analysis required to accurately define the surface-subsurface transition. To overcome this problem, this paper provides magnetic resonance imaging (MRI) data of vertical bed porosity profiles. Uniform and bimodal (σ g = 2.1) sand-gravel beds are considered following restructuring under sub-threshold flow durations of 60 and 960 minutes. MRI data are compared to traditional 2.5D laser displacement scans and six robust definitions of the surface-subsurface transition are provided; these form the focus of discussion.

  5. Phase transitions of adsorbed atoms on the surface of a carbon nanotube.

    Science.gov (United States)

    Wang, Zenghui; Wei, Jiang; Morse, Peter; Dash, J Gregory; Vilches, Oscar E; Cobden, David H

    2010-01-29

    Phase transitions of adsorbed atoms and molecules on two-dimensional substrates are well explored, but similar transitions in the one-dimensional limit have been more difficult to study experimentally. Suspended carbon nanotubes can act as nanoscale resonators with remarkable electromechanical properties and the ability to detect adsorption at the level of single atoms. We used single-walled carbon nanotube resonators to study the phase behavior of adsorbed argon and krypton atoms as well as their coupling to the substrate electrons. By monitoring the resonance frequency in the presence of gases, we observed the formation of monolayers on the cylindrical surface, phase transitions within them, and simultaneous modification of the electrical conductance.

  6. Theory of magnetic transition metal nanoclusters on surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Lounis, S.

    2007-04-17

    This thesis is motivated by the quest for the understanding and the exploration of complex magnetism provided by atomic scale magnetic clusters deposited on surfaces or embedded in the bulk. Use is made of the density functional theory (DFT). Acting within this framework, we have developed and implemented the treatment of non-collinear magnetism into the Juelich version of the full-potential Korringa-Kohn-Rostoker Green Function (KKR-GF) method. Firstly, the method was applied to 3d transition-metal clusters on different ferromagnetic surfaces. Different types of magnetic clusters where selected. In order to investigate magnetic frustration due to competing interactions within the ad-cluster we considered a (001) oriented surface of fcc metals, a topology which usually does not lead to non-collinear magnetism. We tuned the strength of the magnetic coupling between the ad-clusters and the ferromagnetic surface by varying the substrate from the case of Ni(001) with a rather weak hybridization of the Ni d-states with the adatom d-states to the case of Fe{sub 3ML}/Cu(001) with a much stronger hybridization due to the larger extend of the Fe wavefunctions. On Ni(001), the interaction between the Cr- as well as the Mn-dimer adatoms is of antiferromagnetic nature, which is in competition with the interaction with the substrate atoms. After performing total energy calculations we find that for Cr-dimer the ground state is collinear whereas the Mn-dimer prefers the non-collinear configuration as ground state. Bigger clusters are found to be magnetically collinear. These calculations were extended to 3d multimers on Fe{sub 3ML}/Cu(001). All neighboring Cr(Mn) moments in the compact tetramer are antiferromagnetically aligned in-plane, with the directions slightly tilted towards (outwards from) the substrate to gain some exchange interaction energy. The second type of frustration was investigated employing a Ni(111) surface, a surface with a triangular lattice of atoms, were

  7. Metal-insulator transition and nanoscale phase separation in a hole-doped surface reconstruction

    Science.gov (United States)

    Mulugeta, Daniel; Snijders, Paul; Weitering, Hanno

    2014-03-01

    Doping, the deliberate introduction of impurities to alter electronic or magnetic properties, has been a tremendously successful method to study and understand systems with multiple competing interactions, as reflected in both the widespread use of doped semiconductors and in the large number of emergent electronic phases in doping-dependent phase diagrams of e.g. complex oxides. In low dimensional systems, however, the perturbation to the crystal lattice by the dopant atoms can overwhelm a delicate balance of interactions in e.g. a ground state with coexisting phases. Here we introduce a modulation doping technique used to dope holes in a surface reconstruction of Sn on Si(111). Using variable and low temperature scanning tunneling microscopy and spectroscopy, we observe a doping-induced metal-insulator phase transition that is of a displacive nature, contrasting with the order-disorder nature of other surface phase transitions. Moreover, the transition leads to an intrinsic nanoscale phase coexistence at 5 K never before observed on semiconductor surfaces. Clearly, modulation doping allows us to study the delicate balance of interactions in the phase diagram of low-dimensional electronic surface systems that is otherwise experimentally inaccessible. Funded by NSF DMR.

  8. Spatially resolved spectroscopy across stellar surfaces. I. Using exoplanet transits to analyze 3D stellar atmospheres

    Science.gov (United States)

    Dravins, Dainis; Ludwig, Hans-Günter; Dahlén, Erik; Pazira, Hiva

    2017-09-01

    Context. High-precision stellar analyses require hydrodynamic modeling to interpret chemical abundances or oscillation modes. Exoplanet atmosphere studies require stellar background spectra to be known along the transit path while detection of Earth analogs require stellar microvariability to be understood. Hydrodynamic 3D models can be computed for widely different stars but have been tested in detail only for the Sun with its resolved surface features. Model predictions include spectral line shapes, asymmetries, and wavelength shifts, and their center-to-limb changes across stellar disks. Aims: We observe high-resolution spectral line profiles across spatially highly resolved stellar surfaces, which are free from the effects of spatial smearing and rotational broadening present in full-disk spectra, enabling comparisons to synthetic profiles from 3D models. Methods: During exoplanet transits, successive stellar surface portions become hidden and differential spectroscopy between various transit phases provides spectra of small surface segments temporarily hidden behind the planet. Planets cover no more than 1% of any main-sequence star, enabling high spatial resolution but demanding very precise observations. Realistically measurable quantities are identified through simulated observations of synthetic spectral lines. Results: In normal stars, line profile ratios between various transit phases may vary by 0.5%, requiring S/N ≳ 5000 for meaningful spectral reconstruction. While not yet realistic for individual spectral lines, this is achievable for cool stars by averaging over numerous lines with similar parameters. Conclusions: For bright host stars of large transiting planets, spatially resolved spectroscopy is currently practical. More observable targets are likely to be found in the near future by ongoing photometric searches.

  9. Surface finish measurement studies

    Science.gov (United States)

    Teague, E. C.

    1983-01-01

    The performance of stylus instruments for measuring the topography of National Transonic Facility (NTF) model surfaces both for monitoring during fabrication and as an absolute measurement of topography was evaluated. It was found that the shop-grade instruments can damage the surface of models and that their use for monitoring fabrication procedures can lead to surface finishes that are substantially out of range in critical areas of the leading edges. The development of a prototype light-scattering instrument which would allow for rapid assessment of the surface finish of a model is also discussed.

  10. Surface term for the capillary condensation transitions in a slit geometry

    OpenAIRE

    Urrutia, Ignacio; Szybisz, Leszek

    2006-01-01

    It is shown that a bare simple fluid model (SFM) proposed some years ago for studying adsorption between two semi-infinite solid walls can be improved by modifying the surface term in the grand potential for the film phase. Such a correction substantially improves the agreement between the predictions for phase transitions provided by that SFM and results obtained from calculations carried out for $^4$He with the density-functional method at zero temperature. The corrective term depends on th...

  11. Effects of surface anchoring on the electric Frederiks transition in ferronematic systems

    Science.gov (United States)

    Farrokhbin, Mojtaba; Kadivar, Erfan

    2016-11-01

    The effects of anchoring phenomenon on the electric Frederiks transition threshold field in a nematic liquid crystal doped with ferroelectric nanoparticles are discussed. The polarizability of these nanoparticles in combination with confinement effects cause the drastic effects on the ferronematic systems. This study is based on Frank free energy and Rapini-Papoular surface energy for ferronematic liquid crystal having finite anchoring condition. In the case of different anchoring boundary conditions, the Euler-Lagrange equation of the total free energy is numerically solved by using the finite difference method together with the relaxation method and Maxwell construction to select the physical solutions and therefore investigate the effects of different anchoring strengths on the Frederiks transition threshold field. Maxwell construction method is employed to select three periodic solutions for nematic liquid crystal director at the interfaces of a slab. In the interval from zero to half- π, there is only one solution for the director orientation. In this way, NLC director rotates toward the normal to the surface as the applied electric field increases at the walls. Our numerical results illustrate that above Frederiks transition and in the intermediate anchoring strength, nematic molecules illustrate the different orientation at slab boundaries. We also study the effects of different anchoring strengths, nanoparticle volume fractions and polarizations on the Frederiks transition threshold field. We report that decreasing in the nanoparticle polarization results in the saturation Frederiks threshold. However, this situation does not happen for the nanoparticles volume fraction.

  12. Laser surface alloying of aluminium-transition metal alloys

    Directory of Open Access Journals (Sweden)

    Almeida, A.

    1998-04-01

    Full Text Available Laser surface alloying has been used as a tool to produce hard and corrosion resistant Al-transition metal (TM alloys. Cr and Mo are particularly interesting alloying elements to produce stable highstrength alloys because they present low diffusion coefficients and solid solubility in Al. To produce Al-TM surface alloys a two-step laser process was developed: firstly, the material is alloyed using low scanning speed and secondly, the microstructure is modified by a refinement step. This process was used in the production of Al-Cr, Al-Mo and Al-Nb surface alloys by alloying Cr, Mo or Nb powder into an Al and 7175 Al alloy substrate using a CO2 laser. This paper presents a review of the work that has been developed at Instituto Superior Tecnico on laser alloying of Al-TM alloys, over the last years.

    En el presente trabajo se estudia la aleación superficial mediante láser de aluminio con metales de transición. El cromo y el molibdeno son particularmente interesantes porque producen aleaciones de alta resistencia y por el bajo coeficiente de difusión y solución sólida en aluminio. Para producir estas aleaciones se ha seguido un procedimiento desarrollado en dos partes. En primer lugar, el material se alea usando una baja velocidad de procesado y en segundo lugar la estructura se modifica mediante un refinamiento posterior. Este procedimiento se ha empleado en la producción de aleaciones Al-Cr, Al-Mo y Al-Nb mediante aleación con láser de CO2 de polvos de Cr, Mo o Nb en aluminio y la aleación 7175. Este trabajo es una revisión del desarrollado en el Instituto Superior Técnico de Lisboa en los últimos años.

  13. Transition from diffusive to localized regimes in surface corrugated waveguides

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Martin, A.; Saenz, J. J. [Universidad Autonoma de Madrid, Madrid (Spain); Nieto-Vesperinas, M. [Instituto de Ciencias de Materiales de Madrid, Madrid (Spain)

    2001-03-01

    Exact calculations of transmission and reflection coefficients in surface randomly corrugated waveguides are presented. The elastic scattering of diffuse light classical waves from a rough surface induces a diffusive transport along the waveguide axis. As the length of the corrugated part of the waveguide increases, a transition from the diffusive to the localized regime is observed. This involves an analogy with electron conduction in nano wires, and hence, a concept analogous to that of resistance can be introduced. An oscillatory behavior of different transport properties (elastic mean free path, localization length, enhanced backscattering), versus the wavelength is predicted. An analysis of the transmission coefficients (transmitted speckle) shows that as the length of the corrugated part of the waveguide increases there is a strong preference to forward coupling through the lowest mode. This marks a clear anisotropy in the forward propagation which is absent in the case of volume disorder. The statistics of reflection coefficients is analyzed, first using random matrix theory (Rm) to analytically deduce the probability densities in the localization regime, afterwards exact numerical calculations of the coupling to backward modes in surface corrugated waveguides will be put forward for comparison. We show that the reflected speckle distribution are independent of the transport regime, at variance with the regime transition found in the transmission case. Despite the strong anisotropy, the analysis of the probability distributions of both transmitted and reflected waves confirms the distributions predicted by Random Matrix Theory for volume disorder. [Spanish] Presentamos calculos exactos de los coeficientes de transmision y reflexion en guias de onda con desorden de superficie. La dispersion elastica de luz difusa o de otras ondas clasicas por una superficie rugosa induce un transporte difusivo a lo largo del eje de la guia. A medida que la longitud de la zona

  14. Detection of molecular interactions at membrane surfaces through colloid phase transitions

    Science.gov (United States)

    Baksh, Michael M.; Jaros, Michal; Groves, Jay T.

    2004-01-01

    The molecular architecture of-and biochemical processes within-cell membranes play important roles in all living organisms, with many drugs and infectious disease agents targeting membranes. Experimental studies of biochemical reactions on membrane surfaces are challenging, as they require a membrane environment that is fluid (like cell membranes) but nevertheless allows for the efficient detection and characterization of molecular interactions. One approach uses lipid membranes supported on solid substrates such as silica or polymers: although the membrane is trapped near the solid interface, it retains natural fluidity and biological functionality and can be implanted with membrane proteins for functional studies. But the detection of molecular interactions involving membrane-bound species generally requires elaborate techniques, such as surface plasmon resonance or total internal reflection fluorescence microscopy. Here we demonstrate that colloidal phase transitions of membrane-coated silica beads provide a simple and label-free method for monitoring molecular interactions on lipid membrane surfaces. By adjusting the lipid membrane composition and hence the pair interaction potential between the membrane-supporting silica beads, we poise our system near a phase transition so that small perturbations on the membrane surface induce dramatic changes in the macroscopic organization of the colloid. We expect that this approach, used here to probe with high sensitivity protein binding events at membrane surfaces, can be applied to study a broad range of cell membrane processes.

  15. Surface Excrescence Transition Study Delivery Order 0053

    Science.gov (United States)

    2009-04-01

    Preston tube measurements were made with a 0.042 inch outside diameter hypodermic needle protruding -1.5 -1.0 -0.5 0.0 0.5 1.0 0 5 10 15 20 25 30 35 40 45...18 4.1.1 Design and Analysis Using Computational Fluid...202 7.5.6 Review of Linear Stability Theory ....................................................................... 204 7.5.7 Hot-wire Anemometry

  16. Transition from Cassie to impaled state during drop impact on groove-textured solid surfaces.

    Science.gov (United States)

    Vaikuntanathan, V; Sivakumar, D

    2014-05-07

    Liquid drops impacted on textured surfaces undergo a transition from the Cassie state characterized by the presence of air pockets inside the roughness valleys below the drop to an impaled state with at least one of the roughness valleys filled with drop liquid. This occurs when the drop impact velocity exceeds a particular value referred to as the critical impact velocity. The present study investigates such a transition process during water drop impact on surfaces textured with unidirectional parallel grooves referred to as groove-textured surfaces. The process of liquid impalement into a groove in the vicinity of drop impact through de-pinning of the three-phase contact line (TPCL) beneath the drop as well as the critical impact velocity were identified experimentally from high speed video recordings of water drop impact on six different groove-textured surfaces made from intrinsically hydrophilic (stainless steel) as well as intrinsically hydrophobic (PDMS and rough aluminum) materials. The surface energy of various 2-D configurations of liquid-vapor interface beneath the drop near the drop impact point was theoretically investigated to identify the locally stable configurations and establish a pathway for the liquid impalement process. A force balance analysis performed on the liquid-vapor interface configuration just prior to TPCL de-pinning provided an expression for the critical drop impact velocity, Uo,cr, beyond which the drop state transitions from the Cassie to an impaled state. The theoretical model predicts that Uo,cr increases with the increase in pillar side angle, α, and intrinsic hydrophobicity whereas it decreases with the increase in groove top width, w, of the groove-textured surface. The quantitative predictions of the theoretical model were found to show good agreement with the experimental measurements of Uo,cr plotted against the surface texture geometry factor in our model, {tan(α/2)/w}(0.5).

  17. Phase Transitions, Diffraction Studies and Marginal Dimensionality

    DEFF Research Database (Denmark)

    Als-Nielsen, Jens Aage

    1985-01-01

    Continuous phase transitions and the associated critical phenomena have been one of the most active areas of research in condensed matter physics for several decades. This short review is only one cut through this huge subject and the author has chosen to emphasize diffraction studies as a basic...

  18. Numerical Study of Phase Transition in Thermoviscoelasticity

    Institute of Scientific and Technical Information of China (English)

    ShaoqingTANG

    1997-01-01

    We study the spatially periodic problem of thermoviscoelasticity with nonmonotone structure relations.By pseudo-spectral method.we demosnstrate numerically phase transitions for certain symmetric initial data.Without symmetry,the simulations show that a translation occurs for the phase boundary.

  19. Fuel Pellets from Wheat Straw: The Effect of Lignin Glass Transition and Surface Waxes on Pelletizing Properties

    DEFF Research Database (Denmark)

    Stelte, Wolfgang; Clemons, Craig; Holm, Jens K.;

    2012-01-01

    and a high concentration of hydrophobic waxes on its outer surface that may limit the pellet strength. The present work studies the impact of the lignin glass transition on the pelletizing properties of wheat straw. Furthermore, the effect of surface waxes on the pelletizing process and pellet strength...... are investigated by comparing wheat straw before and after organic solvent extraction. The lignin glass transition temperature for wheat straw and extracted wheat straw is determined by dynamic mechanical thermal analysis. At a moisture content of 8%, transitions are identified at 53°C and 63°C, respectively....... Pellets are pressed from wheat straw and straw where the waxes have been extracted from. Two pelletizing temperatures were chosen—one below and one above the glass transition temperature of lignin. The pellets compression strength, density, and fracture surface were compared to each other. Pellets pressed...

  20. Density functional theory studies of transition metal nanoparticles in catalysis

    DEFF Research Database (Denmark)

    Greeley, Jeffrey Philip; Rankin, Rees; Zeng, Zhenhua

    2013-01-01

    Periodic Density Functional Theory calculations are capable of providing powerful insights into the structural, energetics, and electronic phenomena that underlie heterogeneous catalysis on transition metal nanoparticles. Such calculations are now routinely applied to single crystal metal surfaces...... and to subnanometer metal clusters. Descriptions of catalysis on truly nanosized structures, however, are generally not as well developed. In this talk, I will illustrate different approaches to analyzing nanocatalytic phenomena with DFT calculations. I will describe case studies from heterogeneous catalysis...

  1. Phase transitions in thin films with competing surface fields and gradients.

    Science.gov (United States)

    Pang, Lijun; Landau, D P; Binder, K

    2011-10-01

    As a generic model for phase equilibria under confinement in a thin-film geometry in the presence of a gradient in the field conjugate to the order parameter, an Ising-lattice gas system is studied by both Monte Carlo simulations and a phenomenological theory. Choosing an L×L×D geometry with L≫D and periodic boundary conditions in the x,y directions, we place competing surface fields on the two L×L surfaces. In addition, a field gradient g is present in the z direction across the film, in competition with the surface fields. At temperatures T exceeding the critical temperature of the interface localization-delocalization transition, one finds a phase coexistence between oppositely oriented domains, aligned parallel to the surface fields and separated by an interface in the center of the film, for small enough g. For a weak gradient, a second-order transition to a monodomain state occurs, but it becomes first order if g exceeds a tricritical threshold. For sufficiently large gradients, another domain state becomes stabilized with domains oriented antiparallel to the surface fields.

  2. Molecular weight dependence of surface flow near the bulk glass transition temperature

    Science.gov (United States)

    Chai, Yu; Salez, Thomas; Benzaquen, Michael; Raphael, Elie; Forrest, James A.

    2014-03-01

    We present the study on molecular weight dependent sub-Tg surface dynamics of polymer thin films by using the Nano-step experiment [McGraw et al. Soft Matter 7, 7832 (2011)]. By varying the molecular weight, we are able to probe the surface dynamics of the free surface below Tg with the polymer size comparable to the surface depth. In particular, we define and use a correlation function to compare measured and calculated profiles to analyze the transition from the bulk flow to flow restricted to the surface region. Surprisingly, even for the polymers with Mw = 22,000 surface flow is still observed below the bulk Tg value. A numerical simulation of random walk is used to find the fraction of polymer of which all of the polymer segments are located in the free surface region. The simulation results indicate that there are still a significant fraction of polymer molecules where all segments are in the near free surface region. These molecules can undergo flow consistent with the experimental results.

  3. Metal-insulator transition and tunable Dirac-cone surface state in the topological insulator TlBi1 -xSbxTe2 studied by angle-resolved photoemission

    Science.gov (United States)

    Trang, Chi Xuan; Wang, Zhiwei; Yamada, Keiko; Souma, Seigo; Sato, Takafumi; Takahashi, Takashi; Segawa, Kouji; Ando, Yoichi

    2016-04-01

    We report a systematic angle-resolved photoemission spectroscopy on topological insulator (TI) TlBi1 -xSbxTe2 which is bulk insulating at 0.5 ≲x ≲0.9 and undergoes a metal-insulator-metal transition with the Sb content x . We found that this transition is characterized by a systematic hole doping with increasing x , which results in the Fermi-level crossings of the bulk conduction and valence bands at x ˜0 and x ˜1 , respectively. The Dirac point of the topological surface state is gradually isolated from the valence-band edge, accompanied by a sign reversal of Dirac carriers. We also found that the Dirac velocity is the largest among known solid-solution TI systems. The TlBi1 -xSbxTe2 system thus provides an excellent platform for Dirac-cone engineering and device applications of TIs.

  4. Experimental studies on transitional separated boundary layers

    OpenAIRE

    Serna Serrano, José

    2013-01-01

    Separated transitional boundary layers appear on key aeronautical processes such as the flow around wings or turbomachinery blades. The aim of this thesis is the study of these flows in representative scenarios of technological applications, gaining knowledge about phenomenology and physical processes that occur there and, developing a simple model for scaling them. To achieve this goal, experimental measurements have been carried out in a low speed facility, ensuring the flow homogeneity and...

  5. HSTEP -- Homogeneous Studies of Transiting Extrasolar Planets

    CERN Document Server

    Southworth, John

    2014-01-01

    I give a summary of the HSTEP project: an effort to calculate the physical properties of the known transiting extrasolar planets using a homogeneous approach. I discuss the motivation for the project, list the 83 planets which have already been studied, run through some important aspects of the methodology, and finish with a synopsis of the results. The results have been compiled into an online catalogue: TEPCat.

  6. Surface energy exchanges along a tundra-forest transition and feedbacks to climate

    Science.gov (United States)

    Beringer, J.; Chapin, F. S.; Thompson, Catharine Copass; McGuire, A.D.

    2005-01-01

    Surface energy exchanges were measured in a sequence of five sites representing the major vegetation types in the transition from arctic tundra to forest. This is the major transition in vegetation structure in northern high latitudes. We examined the influence of vegetation structure on the rates of sensible heating and evapotranspiration to assess the potential feedbacks to climate if high-latitude warming were to change the distribution of these vegetation types. Measurements were made at Council on the Seward Peninsula, Alaska, at representative tundra, low shrub, tall shrub, woodland (treeline), and boreal forest sites. Structural differences across the transition from tundra to forest included an increase in the leaf area index (LAI) from 0.52 to 2.76, an increase in canopy height from 0.1 to 6.1 m, and a general increase in canopy complexity. These changes in vegetation structure resulted in a decrease in albedo from 0.19 to 0.10 as well as changes to the partitioning of energy at the surface. Bulk surface resistance to water vapor flux remained virtually constant across sites, apparently because the combined soil and moss evaporation decreased while transpiration increased along the transect from tundra to forest. In general, sites became relatively warmer and drier along the transect with the convective fluxes being increasingly dominated by sensible heating, as evident by an increasing Bowen ratio from 0.94 to 1.22. The difference in growing season average daily sensible heating between tundra and forest was 21 W m-2. Fluxes changed non-linearly along the transition, with both shrubs and trees substantially enhancing heat transfer to the atmosphere. These changes in vegetation structure that increase sensible heating could feed back to enhance warming at local to regional scales. The magnitude of these vegetation effects on potential high-latitude warming is two to three times greater than suggested by previous modeling studies. ?? 2005 Elsevier B.V. All

  7. A transitioning Arctic surface energy budget: the impacts of solar zenith angle, surface albedo and cloud radiative forcing

    Energy Technology Data Exchange (ETDEWEB)

    Sedlar, Joseph; Tjernstroem, Michael; Leck, Caroline [Stockholm University, Department of Meteorology, Stockholm (Sweden); Mauritsen, Thorsten [Max-Planck-Institute for Meteorology, Hamburg (Germany); Shupe, Matthew D.; Persson, P.O.G. [University of Colorado, NOAA-ESRL-PSD, Boulder, CO (United States); Brooks, Ian M.; Birch, Cathryn E. [University of Leeds, School of Earth and Environment, Leeds (United Kingdom); Sirevaag, Anders [University of Bergen, Bjerknes Center for Climate Research, Bergen (Norway); Nicolaus, Marcel [Norwegian Polar Institute, Tromsoe (Norway); Alfred Wegener Institute for Polar and Marine Research, Bremerhaven (Germany)

    2011-10-15

    Snow surface and sea-ice energy budgets were measured near 87.5 N during the Arctic Summer Cloud Ocean Study (ASCOS), from August to early September 2008. Surface temperature indicated four distinct temperature regimes, characterized by varying cloud, thermodynamic and solar properties. An initial warm, melt-season regime was interrupted by a 3-day cold regime where temperatures dropped from near zero to -7 C. Subsequently mean energy budget residuals remained small and near zero for 1 week until once again temperatures dropped rapidly and the energy budget residuals became negative. Energy budget transitions were dominated by the net radiative fluxes, largely controlled by the cloudiness. Variable heat, moisture and cloud distributions were associated with changing air-masses. Surface cloud radiative forcing, the net radiative effect of clouds on the surface relative to clear skies, is estimated. Shortwave cloud forcing ranged between -50 W m{sup -2} and zero and varied significantly with surface albedo, solar zenith angle and cloud liquid water. Longwave cloud forcing was larger and generally ranged between 65 and 85 W m{sup -2}, except when the cloud fraction was tenuous or contained little liquid water; thus the net effect of the clouds was to warm the surface. Both cold periods occurred under tenuous, or altogether absent, low-level clouds containing little liquid water, effectively reducing the cloud greenhouse effect. Freeze-up progression was enhanced by a combination of increasing solar zenith angles and surface albedo, while inhibited by a large, positive surface cloud forcing until a new air-mass with considerably less cloudiness advected over the experiment area. (orig.)

  8. Surface Properties of Titanium dioxide and its Structural Modifications by Reactions with Transition Metals

    Science.gov (United States)

    Halpegamage, Sandamali

    polymorph. So far, a reasonable explanation as to why these differences exist was not reported. In our studies, we used high quality epitaxial rutile and anatase thin films which enabled isolating the surface effects from the bulk effects and show that it is the difference between the charge carrier diffusion lengths that causes this difference in activities. In addition to that, using different surface orientations of rutile-TiO 2, we show that the anisotropic bulk charge carrier mobility may contribute to the orientation dependent photoactivity. Moreover, we show that different surface preparation methods also affect the activity of the sample and vacuum reduction results in an enhanced activity. In an effort to modify the TiO2 surfaces with monolayer/mixed monolayer oxides, we carried out experiments on (011) orientation of single crystal rutile TiO2 with few of the selected transition metal oxides namely Fe, V, Cr and Ni. We found that for specific oxidation conditions a monolayer mixed oxide is formed for all M (M= Fe, V, Cr, Ni), with one common structure with the composition MTi2O5. For small amounts of M the surface segregates into pure TiO2(011)-2x1 and into domains of MTi2O5 indicating that this mixed monolayer oxide is a low energy line phase in a compositional surface phase diagram. The oxygen pressure required for the formation of this unique monolayer structure increases in the order of Venthalpy of formation of oxide for these transition metals. The structure proposed for the stable MTi2O5 mixed monolayer oxide by DFT-based simulations was verified by X-ray photoemission diffraction measurements performed at a synchrotron facility.

  9. BEP-relations for N2 dissociation over stepped transition metal and alloy surfaces

    DEFF Research Database (Denmark)

    Fronczek-Munter, Ture Rønved; Bligaard, Thomas; Christensen, Claus H.

    2008-01-01

    We present density functional theory (DFT) calculations for N(2) dissociation on stepped face-centred cubic (211) surface slabs. By using the same crystal structure, the same adsorption site for atomic nitrogen, and the same transition-state bond length of N(2) over a range of pure metal surfaces...... is a general electronic structure effect, and that geometric effects are responsible for the scatter which is normally observed around the BEP line. The BEP relation is also shown to be valid for both surface and bulk alloys. The scatter is, however, larger than for the pure elements. This can be understood...... as a larger geometrical variance. To analyze the accuracy of the DFT calculations a detailed convergence study is performed for several adsorbates on stepped hexagonal close-packed and face-centred cubic Ru slabs....

  10. Electric controlling of surface metal-insulator transition in the doped BaTiO3 film

    Science.gov (United States)

    Xun, Wei; Hao, Xiang; Pan, Tao; Zhong, Jia-Lin; Ma, Chun-Lan; Hou, Fang; Wu, Yin-Zhong

    2017-07-01

    Based on first-principles calculations, the BaTiO3(BTO) film with local La-doping is studied. For a selected concentration and position of doping, the surface metal-insulator transition occurs under the applied electric field, and the domain appears near the surface for both bipolar states. Furthermore, for the insulated surface state, i.e., the downward polarization state in the doped film, the gradient bandgap structure is achieved, which favors the absorption of solar energy. Our investigation can provide an alternative avenue in modification of surface property and surface screening effect in polar materials.

  11. Electric controlling of surface metal-insulator transition in the doped BaTiO3 film

    Directory of Open Access Journals (Sweden)

    Wei Xun

    2017-07-01

    Full Text Available Based on first-principles calculations, the BaTiO3(BTO film with local La-doping is studied. For a selected concentration and position of doping, the surface metal-insulator transition occurs under the applied electric field, and the domain appears near the surface for both bipolar states. Furthermore, for the insulated surface state, i.e., the downward polarization state in the doped film, the gradient bandgap structure is achieved, which favors the absorption of solar energy. Our investigation can provide an alternative avenue in modification of surface property and surface screening effect in polar materials.

  12. Investigation of Surface Roughness Effect on Transition Edge Sensor Microcalorimeters Using Multilayer Readout Wiring

    Science.gov (United States)

    Kuromaru, G.; Kuwabara, K.; Miyazaki, N.; Suzuki, S.; Hosoya, S.; Koizumi, Y.; Ohashi, T.; Ishisaki, Y.; Ezoe, Y.; Yamada, S.; Mitsuda, K.; Hidaka, M.; Satoh, T.

    2016-07-01

    We are developing a transition edge sensor (TES) using multilayer readout wiring for future X-ray astronomy satellites. Although we fabricated a first full 20 × 20 pixels TES array, we could not confirm transition of the TES. Considering possible causes, we focused on surface roughness of the TES film. We checked the fabrication process steps that can influence the surface roughness step by step, and changed wiring material (Al to Nb) and also a process condition of an ion milling. As a result, we succeeded to reduce the surface roughness from 4.5 to 2.5 nm rms at 1 \\upmu m scale. However, the transition was not observed probably because the TES films in our samples with surface roughness more than {˜ }1 nm rms tend not to show the transition. Therefore, to suppress the surface roughness even more, we discuss possible process effects and mitigations.

  13. Fermi surface reconstruction and multiple quantum phase transitions in the antiferromagnet CeRhIn5.

    Science.gov (United States)

    Jiao, Lin; Chen, Ye; Kohama, Yoshimitsu; Graf, David; Bauer, E D; Singleton, John; Zhu, Jian-Xin; Weng, Zongfa; Pang, Guiming; Shang, Tian; Zhang, Jinglei; Lee, Han-Oh; Park, Tuson; Jaime, Marcelo; Thompson, J D; Steglich, Frank; Si, Qimiao; Yuan, H Q

    2015-01-20

    Conventional, thermally driven continuous phase transitions are described by universal critical behavior that is independent of the specific microscopic details of a material. However, many current studies focus on materials that exhibit quantum-driven continuous phase transitions (quantum critical points, or QCPs) at absolute zero temperature. The classification of such QCPs and the question of whether they show universal behavior remain open issues. Here we report measurements of heat capacity and de Haas-van Alphen (dHvA) oscillations at low temperatures across a field-induced antiferromagnetic QCP (Bc0 ≈ 50 T) in the heavy-fermion metal CeRhIn5. A sharp, magnetic-field-induced change in Fermi surface is detected both in the dHvA effect and Hall resistivity at B0* ≈ 30 T, well inside the antiferromagnetic phase. Comparisons with band-structure calculations and properties of isostructural CeCoIn5 suggest that the Fermi-surface change at B0* is associated with a localized-to-itinerant transition of the Ce-4f electrons in CeRhIn5. Taken in conjunction with pressure experiments, our results demonstrate that at least two distinct classes of QCP are observable in CeRhIn5, a significant step toward the derivation of a universal phase diagram for QCPs.

  14. Dehydrogenative silane coupling on silicon surfaces via early transition metal catalysis.

    Science.gov (United States)

    Li, Yun-Hui; Buriak, Jillian M

    2006-02-01

    Derivatization of silicon surfaces is an area of intense interest due to the centrality of silicon in the microelectronics industry and because of potential promise for a myriad of other applications. In this paper, we investigate the feasibility of Si-Si bond formation directly on the surface to contrast with the more widely studied Si-C and Si-O bond forming reactions. Functionalization of hydride-terminated silicon surfaces with silanes is carried out via early transition metal mediated dehydrogenative silane coupling reactions. Zirconocene and titanocene catalyst systems were evaluated for heterocoupling of a molecular silane, RSiH3, with a surface Si-H group on Si(s). The zirconocene catalysts proved to be much more reactive than the titanium system, and so the former was examined exclusively. The silanes, aromatic or aliphatic, are bonded to the silicon surface through direct Si-Si bonds, although the level of incorporation of the trihydroarylsilanes was substantially higher than that of the aliphatic silanes. The reaction proceeds on nanocrystalline hydride-terminated porous silicon surfaces, as well as flat Si(100)-H(x) and Si(111)-H interfaces. The reactions were studied by a variety of techniques, including FTIR, SIMS, and XPS.

  15. Temperature- and electric-field-induced inverse Freedericksz transition in a nematogen with weak surface anchoring

    Science.gov (United States)

    Kumar, T. Arun; Sathyanarayana, P.; Sastry, V. S. S.; Takezoe, Hideo; Madhusudana, N. V.; Dhara, Surajit

    2010-07-01

    We report electric field dependence of the anchoring transition in a mesogen on cooling in a cell with perfluoropolymer treated surfaces. Below a crossover voltage Vco the transition is discontinuous between planar and homeotropic alignments, and as the temperature is lowered, the transition temperature decreases quadratically with the field. Above Vco the transition is continuous between planar and tilted alignments, the transition temperature decreasing essentially linearly with the rms field. We develop a simple model to account for these results and argue that the higher field regime corresponds to a temperature driven inverse Freedericksz transition in which the director orientation starts tilting at the weakly anchored surfaces while the tilt angle remains zero at the midplane of the cell.

  16. Surface term for the capillary condensation transitions in a slit geometry

    Science.gov (United States)

    Urrutia, Ignacio; Szybisz, Leszek

    2006-11-01

    It is shown that a bare simple fluid model (SFM) proposed some years ago for studying adsorption between two semi-infinite solid walls can be improved by modifying the surface term in the grand potential for the film phase. Such a correction substantially improves the agreement between the predictions for phase transitions provided by that SFM and results obtained from calculations carried out for He4 with the density-functional method at zero temperature. The corrective term depends on the strength of the adsorption potential and observables of bulk helium.

  17. Exoplanet transits enable high-resolution spectroscopy across spatially resolved stellar surfaces

    CERN Document Server

    Dravins, Dainis; Dahlén, Erik; Pazira, Hiva

    2016-01-01

    Observations of stellar surfaces - except for the Sun - are hampered by their tiny angular extent, while observed spectral lines are smeared by averaging over the stellar surface, and by stellar rotation. Exoplanet transits can be used to analyze stellar atmospheric structure, yielding high-resolution spectra across spatially highly resolved stellar surfaces, free from effects of spatial smearing and the rotational wavelength broadening present in full-disk spectra. During a transit, stellar surface portions successively become hidden, and differential spectroscopy between various transit phases provides spectra of those surface segments then hidden behind the planet. The small area subtended by even a large planet (about 1% of a main-sequence star) offers high spatial resolution but demands very precise observations. We demonstrate the reconstruction of photospheric FeI line profiles at a spectral resolution R=80,000 across the surface of the solar-type star HD209458. Any detailed understanding of stellar at...

  18. Preparation of transition metal nanoparticles and surfaces modified with (co)polymers synthesized by RAFT

    Science.gov (United States)

    McCormick, III, Charles L.; Lowe, Andrew B.; Sumerlin, Brent S.

    2011-12-27

    A new, facile, general one-phase method of generating thiol-functionalized transition metal nanoparticles and surfaces modified by (co)polymers synthesized by the RAFT method is described. The method includes the steps of forming a (co)polymer in aqueous solution using the RAFT methodology, forming a colloidal transition metal precursor solution from an appropriate transition metal; adding the metal precursor solution or surface to the (co)polymer solution, adding a reducing agent into the solution to reduce the metal colloid in situ to produce the stabilized nanoparticles or surface, and isolating the stabilized nanoparticles or surface in a manner such that aggregation is minimized. The functionalized surfaces generated using these methods can further undergo planar surface modifications, such as functionalization with a variety of different chemical groups, expanding their utility and application.

  19. Phase transitions in nanosystems caused by interface motion: the Ising bipyramid with competing surface fields.

    Science.gov (United States)

    Milchev, A; Müller, M; Binder, K

    2005-09-01

    The phase behavior of a large but finite Ising ferromagnet in the presence of competing surface magnetic fields +/-H(s) is studied by Monte Carlo simulations and by phenomenological theory. Specifically, the geometry of a double pyramid of height 2L is considered, such that the surface field is positive on the four upper triangular surfaces of the bipyramid and negative on the lower ones. It is shown that the total spontaneous magnetization vanishes (for L --> infinity) at the temperature Tf(H), related to the "filling transition" of a semi-infinite pyramid, which can be well below the critical temperature of the bulk. The discontinuous vanishing of the magnetization is accompanied by a susceptibility that diverges with a Curie-Weiss power law, when the transition is approached from either side. A Landau theory with size-dependent critical amplitudes is proposed to explain these observations, and confirmed by finite size scaling analysis of the simulation results. The extension of these results to other nanosystems (gas-liquid systems, binary mixtures, etc.) is briefly discussed.

  20. Crossing the dividing surface of transition state theory. III. Once and only once. Selecting reactive trajectories

    Energy Technology Data Exchange (ETDEWEB)

    Lorquet, J. C., E-mail: jc.lorquet@ulg.ac.be [Department of Chemistry, University of Liège, Sart-Tilman (Bâtiment B6), B-4000 Liège 1 (Belgium)

    2015-09-14

    The purpose of the present work is to determine initial conditions that generate reacting, recrossing-free trajectories that cross the conventional dividing surface of transition state theory (i.e., the plane in configuration space passing through a saddle point of the potential energy surface and perpendicular to the reaction coordinate) without ever returning to it. Local analytical equations of motion valid in the neighborhood of this planar surface have been derived as an expansion in Poisson brackets. We show that the mere presence of a saddle point implies that reactivity criteria can be quite simply formulated in terms of elements of this series, irrespective of the shape of the potential energy function. Some of these elements are demonstrated to be equal to a sum of squares and thus to be necessarily positive, which has a profound impact on the dynamics. The method is then applied to a three-dimensional model describing an atom-diatom interaction. A particular relation between initial conditions is shown to generate a bundle of reactive trajectories that form reactive cylinders (or conduits) in phase space. This relation considerably reduces the phase space volume of initial conditions that generate recrossing-free trajectories. Loci in phase space of reactive initial conditions are presented. Reactivity is influenced by symmetry, as shown by a comparative study of collinear and bent transition states. Finally, it is argued that the rules that have been derived to generate reactive trajectories in classical mechanics are also useful to build up a reactive wave packet.

  1. Transition from Reconstruction toward Thin Film on the (110) Surface of Strontium Titanate.

    Science.gov (United States)

    Wang, Z; Loon, A; Subramanian, A; Gerhold, S; McDermott, E; Enterkin, J A; Hieckel, M; Russell, B C; Green, R J; Moewes, A; Guo, J; Blaha, P; Castell, M R; Diebold, U; Marks, L D

    2016-04-13

    The surfaces of metal oxides often are reconstructed with a geometry and composition that is considerably different from a simple termination of the bulk. Such structures can also be viewed as ultrathin films, epitaxed on a substrate. Here, the reconstructions of the SrTiO3 (110) surface are studied combining scanning tunneling microscopy (STM), transmission electron diffraction, and X-ray absorption spectroscopy (XAS), and analyzed with density functional theory calculations. Whereas SrTiO3 (110) invariably terminates with an overlayer of titania, with increasing density its structure switches from n × 1 to 2 × n. At the same time the coordination of the Ti atoms changes from a network of corner-sharing tetrahedra to a double layer of edge-shared octahedra with bridging units of octahedrally coordinated strontium. This transition from the n × 1 to 2 × n reconstructions is a transition from a pseudomorphically stabilized tetrahedral network toward an octahedral titania thin film with stress-relief from octahedral strontia units at the surface.

  2. A case study, Bagnoli: a difficult transition

    Directory of Open Access Journals (Sweden)

    Maria Antonietta Selvaggio

    2015-01-01

    In this research work we intend to verify how a particular physical-spatial dimension has influenced the social relations and the same identities of the people and their “community”, how we can delineate the perception and the performance of a urban transformation largely failed, and which contribution the citizens of Bagnoli can give to the urban design through their own imaginary and meanings they ascribe to their environment (Lynch 1960. In this sense, the study aim at giving a contribution to the participative practice, that up to now is out of the transition dynamics.

  3. Hubble Case Studies of Transiting Giant Exoplanets

    Science.gov (United States)

    Wilkins, Ashlee N.; Deming, Drake; Barker, Adrian; Benneke, Björn; Delrez, Laetitia; Gillon, Michaël; Hamilton, Douglas P.; Jehin, Emmanuel; Knutson, Heather; Lewis, Nikole K.; Madhusudhan, Nikku; Mandell, Avi; McCullough, Peter R.; Wakeford, Hannah R.

    2017-01-01

    The study of planets around other stars has entered a science-rich era of characterization, in which detailed information about individual planets can be inferred from observations beyond mere detection, which only yields bulk properties like mass or radius. Characterization probes more revealing quantities such as chemical abundances, albedo, and temperature/pressure profiles, which allow us to address larger questions of planet formation mechanisms, planetary evolution, and, eventually, habitability and presence of biosignature gases. The primary method for characterization of close-in planets is transit spectroscopy. This dissertation talk will focus on transiting exoplanet case studies with the Hubble Space Telescope’ Wide-Field Camera-3 (WFC-3) as a tool of exoplanet characterization in a near-infrared band dominated by strong water features. I will first present a characterization the WFC-3 systematic effects that must be mitigated to extract the incredibly small (tens to 200 parts per million) signals, and then a study of four transiting giant planets (HATS-7b, HAT-p-3b, HD 149026b, and WASP-18b) in transmission, and two (WASP-18b and CoRoT-2b) in eclipse. Finally, I will discuss the role of transit timing monitoring of WASP-18b with HST and other observatories as another clue to its evolution as a close-in, massive planet. The five planets range from Neptune-class to Super-Jupiter-class in size/mass. Though these planets may be relatively rare, their observability represents a unique opportunity to probe planet formation and evolution, as well as atmospheric structures in a high-irradiation environment. These observations also yield insights into aerosols (i.e. clouds/hazes) in the atmosphere; clouds and/or hazes should significantly impact atmospheric chemistry and observational signatures, and we as a community must get a better handle on the phenomenon of aerosols in advance of the next generation of space observatories, including JWST and WFIRST

  4. A general scheme for the estimation of oxygen binding energies on binary transition metal surface alloys

    DEFF Research Database (Denmark)

    Greeley, Jeffrey Philip; Nørskov, Jens Kehlet

    2005-01-01

    A simple scheme for the estimation of oxygen binding energies on transition metal surface alloys is presented. It is shown that a d-band center model of the alloy surfaces is a convenient and appropriate basis for this scheme; variations in chemical composition, strain effects, and ligand effects...... for the estimation of oxygen binding energies on a wide variety of transition metal alloys. (c) 2005 Elsevier B.V. All rights reserved....

  5. How Theories of Organization Inform Transition Studies

    OpenAIRE

    van Mossel, Allard; van Rijnsoever, Frank; Hekkert, Marko

    2014-01-01

    In historical socio-technical transitions, organizations functioned as the principal drivers of transitions, invented the defining innovations, and created the cognitive and normative rules that led industries to embrace the innovation and associated behavior. Yet, despite their importance, the roles of organizations in transitions and, in particular, the processes that guide and coordinate their behavior, remain under-conceptualized in some transition frameworks, including the Multi-Level Pe...

  6. Scaling Relationships for Adsorption Energies of C2 Hydrocarbons on Transition Metal Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Jones, G

    2011-08-18

    Using density functional theory calculations we show that the adsorption energies for C{sub 2}H{sub x}-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws for AH{sub x}-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfaces. A number of potential applications are discussed. We apply the model to the dehydrogenation of ethane over pure transition metal catalysts. Comparison with the corresponding full density functional theory calculations shows excellent agreement.

  7. Predicting the infrared transition intensities in the Ar-HF complex: the key role of the dipole moment surface accuracy.

    Science.gov (United States)

    Jankowski, Piotr; Ziółkowski, Marcin

    2008-01-21

    The method proposed earlier for the generation of the full-dimensional energy surface for van der Waals complexes [P. Jankowski, J. Chem. Phys. 121, 1655 (2004)] is used to obtain a fulldimensional dipole moment surface for the atom-diatom complex in calculations based on the coupled-cluster with single, double, and noniterative triple excitation approach and the aug-cc-pVQZ basis sets. This surface has been employed to calculate transition intensities of the infrared spectra of Ar-HF. Special attention has been paid to study the problem of relative intensities of the different bands which have not been properly predicted within the long-range models of the dipole moment [A. E. Thornley and J. M. Hutson, J. Chem. Phys. 101, 5578 (1994)]. The intensities calculated with the present dipole moment surface agree very well with the experimental data, which indicate that the short-range interactions significantly affect the dipole moment surface and the calculated intensities. To investigate the role of the accuracy of the dipole moment surface on infrared transition intensities in atom-diatom complexes, four models of increasing complexity are studied. Their performance is shown to strongly depend on the region of the interaction energy surface probed by the initial and final states of the individual transitions.

  8. Atomic Structure of a Spinel-like Transition Al2O3 (100) Surface

    DEFF Research Database (Denmark)

    Jensen, Thomas Nørregaard; Meinander, Kristoffer; Helveg, Stig

    2014-01-01

    We study a crystalline epitaxial alumina thin film with the characteristics of a spinel-type transition Al2O3(100) surface by using atom-resolved noncontact atomic force microscopy and density functional theory. It is shown that the films are terminated by an Al-O layer rich in Al vacancies...

  9. High-temperature phase transitions and domain structures of KLiSO{sub 4}. Studied by polarisation-optics, X-ray topography and liquid-crystal surface decoration

    Energy Technology Data Exchange (ETDEWEB)

    Scherf, Christian; Chung, Su Jin; Hahn, Theo; Klapper, Helmut [RWTH Aachen Univ. (Germany). Inst. fuer Kristallographie; Ivanov, Nicolay R. [Russian Academy of Sciences, Moscow (Russian Federation). Shubnikov Inst. of Crystallography

    2017-07-01

    The transitions between the room temperature phase III (space group P6{sub 3}) and the two high-temperature phases II (Pcmn) and I (P6{sub 3}/mmc) of KLiSO{sub 4} and the domain structures generated by them were investigated by high-temperature polarisation optics (birefringence) and room-temperature X-ray topography, optical activity and nematic-liquid-crystal (NLC) surface decoration. The transition from the polar hexagonal phase III into the centrosymmetric orthorhombic phase II at 708 K leads, due to the loss of the trigonal axis and the radial temperature gradient of the optical heating chamber used, to a roughly hexagonal arrangement of three sets of thin orthorhombic {110} lamelleae with angles of 60 (120 ) between them. The associated twin law ''reflection m{110}{sub orth}'' corresponds to the frequent growth twin m{10 anti 10}{sub hex} of phase III. The domains are easily ferroelastically switched. Upon further heating above 949 K into phase I (P6{sub 3}/mmc) all domains vanish. Upon cooling back into phase II the three domain states related by 60 (120 ) reflections m{110}{sub orth} re-appear, however (due to the higher thermal agitation at 949 K) with a completely different domain structure consisting of many small, irregularly arranged {110}{sub orth} domains. Particular attention is paid to the domain structure of the hexagonal room temperature phase III generated during the re-transition from the orthorhombic phase II. Curiously, from the expected three twin laws inversion anti 1, rotation 2 perpendicular to [001]{sub hex} and reflection m{10 anti 10}{sub hex} only the latter, which corresponds to the frequent growth twinning, has been found. Finally a short treatise of the structural relations of the KLiSO{sub 4} high-temperature polymorphs is given.

  10. Non-linear modelling of the effects of strain on transition metal surfaces

    Science.gov (United States)

    Shuttleworth, I. G.

    2016-12-01

    A sequence of polynomial expressions have been shown to describe the strained surface energy of low-index hexagonal and square transition metal surfaces. Distinguishable functions describe the hexagonal FCC (1 1 1) and HCP (0 0 0 1) surfaces, but a single function describes the FCC (1 0 0) and BCC (1 0 0) surfaces. A far weaker dependence exists between the strained surface energy and the electronic state of the surface, and the competition between geometric and electronic states across is discussed.

  11. Surface-induced liquid-gas transition in salt-free solutions of model charged colloids.

    Science.gov (United States)

    Budkov, Yu A; Frolov, A I; Kiselev, M G; Brilliantov, N V

    2013-11-21

    We report a novel phenomenon of a surface-induced phase transition in salt-free solutions of charged colloids. We develop a theory of this effect and confirm it by Molecular Dynamics simulations. To describe the colloidal solution we apply a primitive model of electrolyte with a strong asymmetry of charge and size of the constituent particles - macroions and counterions. To quantify interactions of the colloidal particles with the neutral substrate we use a short-range potential which models dispersion van der Waals forces. These forces cause the attraction of colloids to the surface. We show that for high temperatures and weak attraction, only gradual increase of the macroion concentration in the near-surface layer is observed with increase of interaction strength. If however temperature drops below some threshold value, a new dense (liquid) phase is formed in the near-surface layer. It can be interpreted as a surface-induced first-order phase transition with a critical point. Using an appropriately adopted Maxwell construction, we find the binodal. Interestingly, the observed near-surface phase transition can occur at the absence of the bulk phase transition and may be seemingly classified as prewetting transition. The reported effect could be important for various technological applications where formation of colloidal particle layers with the desired properties is needed.

  12. Effects of surface wettability and roughness of microchannel on flow behaviors of thermo-responsive microspheres therein during the phase transition.

    Science.gov (United States)

    Zhou, Ming-Yu; Xie, Rui; Yu, Ya-Lan; Chen, Gang; Ju, Xiao-Jie; Yang, Lihua; Liang, Bin; Chu, Liang-Yin

    2009-08-01

    The flow characteristics of monodisperse thermo-responsive poly(N-isopropylacrylamide) (PNIPAM) microspheres during the phase transition in microchannels with different surface wettabilities and roughnesses are investigated systematically. Glass microchannels are modified by hydroxylation treatment to achieve hydrophilic surface, by self-assembly of chlorotrimethylsilane to realize hydrophobic surface, and by coating with silica nanoparticles to generate rough surface. The phase transition of PNIPAM microspheres in microchannels is induced by local heating. The results show that the surface wettability and roughness of microchannel significantly affect the flow behaviors of PNIPAM microspheres during the phase transition. It is much easier for the PNIPAM microspheres in microchannel with hydrophobic surface to stop right after the phase transition than those in microchannel with hydrophilic surface, and it is also much easier for the PNIPAM microspheres in microchannel with rough surface to stop right after the phase transition than those in microchannel with smooth surface. These results indicate that hydrophobic and rough surface properties of the microchannel can enhance the site-specific targeting of PNIPAM microspheres caused by the phase transition. The results in this study provide valuable information for the application of thermo-responsive drug carriers in site-specific targeting therapy.

  13. Influence of Surface Transition Layers on Phase Transformation and Pyroelectric Properties of Ferroelectric Thin Film

    Institute of Scientific and Technical Information of China (English)

    SUN Pu-Nan; L(U) Tian-Quan; CHEN Hui; CAO Wen-Wu

    2008-01-01

    Taking into account surface transition layers (STLs), we study the phase transformation and pyroelectric properties of ferroelectric thin films by employing the transverse Ising model (TIM) in the framework of the mean field approximation. The distribution functions representing the intra-layer and inter-layer couplings between the two nearest neighbour pseudo-spins are introduced to characterize STLs. Compared with the results obtained by the traditional treatments for the thin films using only the single surface transition layer (SSL), it is shown that the STL model reflects a more realistic and comprehensive situation of films. The effects of various parameters on the phase transformation properties have shown that STL can make the Curie temperature of the film higher or lower than that of the corresponding bulk material, and the thickness of STL is a key factor influencing the film properties. For a film with definite thickness, there exists a critical STL thickness at which ferroelectricity will disappear when the intra-layer and inter-layer interactions are weak.

  14. Continuous order-disorder phase transition (2 x 2){yields}(1 x 1) on the (0001)AlN surface

    Energy Technology Data Exchange (ETDEWEB)

    Mansurov, V.G.; Galitsyn, Yu.G.; Nikitin, A.Yu.; Kolosovsky, E.A.; Zhuravlev, K.S. [Institute of Semiconductor Physics, Siberian Branch, Russian Academy of Sciences, pr. ak. Lavrent' eva 13, Novosibirsk 630090 (Russian Federation); Osvath, Z.; Dobos, L.; Horvath, Z.E.; Pecz, B. [Research Institute for Technical Physics and Materials Science, Hungarian Academy of Sciences, P.O. Box 49, 1525 Budapest (Hungary)

    2007-06-15

    Smooth (0001)AlN surface on a (0001) sapphire substrate was prepared by ammonia Molecular Beam Epitaxy. A continuous (2 x 2){yields}(1 x 1) reconstruction phase transition on the (0001)AlN surface under ammonia flux was experimentally investigated by RHEED. The intensity of a fractional (0 1/2) streak was studied as a function of the sample temperature under different ammonia fluxes. The temperature of the transition increases with increasing of the ammonia flux (an effective activation energy is about 1.3 eV). The phase transition is described in the frame of the Bethe-Peierls approximation. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  15. Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane.

    Science.gov (United States)

    Li, Jian-Hao; Zuehlsdorff, T J; Payne, M C; Hine, N D M

    2015-05-14

    We show that the transition origins of electronic excitations identified by quantified natural transition orbital (QNTO) analysis can be employed to connect potential energy surfaces (PESs) according to their character across a wide range of molecular geometries. This is achieved by locating the switching of transition origins of adiabatic potential surfaces as the geometry changes. The transition vectors for analysing transition origins are provided by linear response time-dependent density functional theory (TDDFT) calculations under the Tamm-Dancoff approximation. We study the photochemical CO ring opening of oxirane as an example and show that the results corroborate the traditional Gomer-Noyes mechanism derived experimentally. The knowledge of specific states for the reaction also agrees well with that given by previous theoretical work using TDDFT surface-hopping dynamics that was validated by high-quality quantum Monte Carlo calculations. We also show that QNTO can be useful for considerably larger and more complex systems: by projecting the excitations to those of a reference oxirane molecule, the approach is able to identify and analyse specific excitations of a trans-2,3-diphenyloxirane molecule.

  16. How Theories of Organization Inform Transition Studies

    NARCIS (Netherlands)

    van Mossel, Allard; van Rijnsoever, Frank; Hekkert, Marko

    2014-01-01

    In historical socio-technical transitions, organizations functioned as the principal drivers of transitions, invented the defining innovations, and created the cognitive and normative rules that led industries to embrace the innovation and associated behavior. Yet, despite their importance, the role

  17. Reconstructing Earth's Surface Oxidation Across The Archean- Proterozoic Transition

    Science.gov (United States)

    Kaufman, A. J.; Guo, Q.; Strauss, H.; Schröder, S.; Gutzmer, J.; Wing, B. A.; Baker, M.; Bekker, A.; Jin, Q.; Kim, S.; Farquhar, J.

    2010-12-01

    The Archean-Proterozoic transition is characterized by the widespread deposition of organic-rich shale, sedimentary iron formation, glacial diamictite, and marine carbonates recording profound carbon isotope anomalies, but notably lacks bedded evaporites. All deposits reflect environmental changes in oceanic and atmospheric redox states, in part associated with Earth’s earliest ice ages. Time-series data for multiple sulfur isotopes from carbonate associated sulfate as well as sulfides in the glaciogenic Duitschland Formation of the Transvaal Supergroup, South Africa, capture the concomitant buildup of sulfate in the ocean and the loss of mass independent sulfur isotope fractionation. This is arguably associated with the atmospheric rise of oxygen (as well as the protective ozone layer) coincident with profound changes in ocean chemistry and biology. The loss of the MIF signal within the Duitschland succession is in phase with the earliest recorded positive carbon isotope anomaly, convincingly linking these environmental perturbations to the Great Oxidation Event (ca. 2.3 Ga). The emergence of cyanobacteria and oxygenic photosynthesis may be associated with a geochemical “whiff of oxygen” recorded in 2.5 Ga sediments. If true, the delay in the GOE can then be understood in terms of a finite sink for molecular oxygen - ferrous iron, which was abundant in deep Neoarchean seawater and sequestered in a worldwide episode of iron formation deposition ending shortly before accumulation of the Duitschland Formation. Insofar as early Paleoproterozoic glaciation is associated with oxygenation of a methane-rich atmosphere, we conclude that Earth’s earliest ice age(s) and the onset of a modern and far more energetic carbon cycle are directly related to the global expansion of cyanobacteria that released oxygen to the environment, and of eukaryotes that respired it.

  18. Seasonal transition of precipitation characteristics associated with land surface conditions in and around Bangladesh

    Science.gov (United States)

    Ono, M.; Takahashi, H. G.

    2016-10-01

    This study examined the seasonal transition of precipitation characteristics and its association with land surface conditions in and around Bangladesh, where land surface conditions are predominantly wet. Hourly rain rate data from the Global Satellite Mapping of Precipitation Microwave-Infrared Combined Product and 10 day soil moisture data from the Advanced Microwave Scanning Radiometer Earth Observing System were used over the 7 years from 2003 to 2009. Area mean values of soil moisture, and precipitation amount, frequency, and intensity were calculated for each 10 day period. Results showed that higher precipitation amount and frequency were observed over the wet soil conditions, which indicates that soil moisture was influenced by previous precipitation events. However, the soil moisture could also control the precipitation characteristics. The seasonal and interannual variations in all regions suggested that precipitation amount and frequency increased in moist soil conditions, which is associated with an increase of water vapor supplied from the moist land surface. Over a flat plain (87°E-91°E, 23°N-25°N), a higher afternoon precipitation intensity was observed over drier land surfaces. This relationship was observed on seasonal and interannual variations. This suggests that the land surface conditions in this region can affect the afternoon precipitation intensity to some extent, although changes of atmospheric conditions can be a major factor particularly for the seasonal changes. However, this relationship was not observed in mountainous regions. This can be explained by other factors, such as thermally induced local circulations by the surrounding topography, being stronger than the impact of land surface conditions.

  19. Reduction of aqueous transition metal species on the surfaces of Fe(II)-containing oxides

    Science.gov (United States)

    White, A.F.; Peterson, M.L.

    1996-01-01

    Experimental studies demonstrate that structural Fe(II) in magnetite and ilmenite heterogeneously reduce aqueous ferric, cupric, vanadate, and chromate ions at the oxide surfaces over a pH range of 1-7 at 25??C. For an aqueous transition metal m, such reactions are 3[Fe2+Fe3+2]O4(magnetite) + 2/nmz ??? 4[Fe3+2]O3(maghemite) + Fe2+ + 2/nmz-n and 3[Fe2+Ti]O3(ilmenite) + 2/nmz ??? Fe3+2Ti3O9(pseudorutile) + Fe2+ + 2/nmz-n, where z is the valance state and n is the charge transfer number. The half cell potential range for solid state oxidation [Fe(II)] ??? [Fe(III)] is -0.34 to -0.65 V, making structural Fe(II) a stronger reducing agent than aqueous Fe2+ (-0.77 V). Reduction rates for aqueous metal species are linear with time (up to 36 h), decrease with pH, and have rate constants between 0.1 and 3.3 ?? 10-10 mol m-2 s-1. Iron is released to solution both from the above reactions and from dissolution of the oxide surface. In the presence of chromate, Fe2+ is oxidized homogeneously in solution to Fe3+. X-ray photoelectron spectroscopy (XPS) denotes a Fe(III) oxide surface containing reduced Cr(III) and V(IV) species. Magnetite and ilmenite electrode potentials are insensitive to increases in divalent transition metals including Zn(II), Co(II), Mn(II), and Ni(II) and reduced V(IV) and Cr(III) but exhibit a log-linear concentration-potential response to Fe(III) and Cu(II). Complex positive electrode responses occur with increasing Cr(VI) and V(V) concentrations. Potential dynamic scans indicate that the high oxidation potential of dichromate is capable of suppressing the cathodic reductive dissolution of magnetite. Oxide electrode potentials are determined by the Fe(II)/Fe(III) composition of the oxide surface and respond to aqueous ion potentials which accelerate this oxidation process. Natural magnetite sands weathered under anoxic conditions are electrochemically reactive as demonstrated by rapid chromate reduction and the release of aqueous Fe(III) to experimental

  20. Transition absorption as a mechanism of surface photoelectron emission from metals

    DEFF Research Database (Denmark)

    Zhukovsky, Sergei; Protsenko, Igor E.; Ikhsanov, Renat Sh;

    2015-01-01

    Transition absorption of a photon by an electron passingthrough a boundary between two media with different permit-tivities is described both classically and quantum mechani-cally. Transition absorption is shown to make a substantialcontribution to photoelectron emission at a metal/semicon-ductor....../semicon-ductor interface in nanoplasmonic systems, and is put forth asa possible microscopic mechanism of the surface photoelec-tric effect in photodetectors and solar cells containing plas-monic nanoparticles....

  1. Transition absorption as a mechanism of surface photoelectron emission from metals

    DEFF Research Database (Denmark)

    Zhukovsky, Sergei; Protsenko, Igor E.; Ikhsanov, Renat Sh

    2015-01-01

    Transition absorption of a photon by an electron passingthrough a boundary between two media with different permit-tivities is described both classically and quantum mechani-cally. Transition absorption is shown to make a substantialcontribution to photoelectron emission at a metal....../semicon-ductor interface in nanoplasmonic systems, and is put forth asa possible microscopic mechanism of the surface photoelec-tric effect in photodetectors and solar cells containing plas-monic nanoparticles....

  2. On the onset of surface condensation: formation and transition mechanisms of condensation mode

    Science.gov (United States)

    Sheng, Qiang; Sun, Jie; Wang, Qian; Wang, Wen; Wang, Hua Sheng

    2016-08-01

    Molecular dynamics simulations have been carried out to investigate the onset of surface condensation. On surfaces with different wettability, we snapshot different condensation modes (no-condensation, dropwise condensation and filmwise condensation) and quantitatively analyze their characteristics by temporal profiles of surface clusters. Two different types of formation of nanoscale droplets are identified, i.e. the formations with and without film-like condensate. We exhibit the effect of surface tensions on the formations of nanoscale droplets and film. We reveal the formation mechanisms of different condensation modes at nanoscale based on our simulation results and classical nucleation theory, which supplements the ‘classical hypotheses’ of the onset of dropwise condensation. We also reveal the transition mechanism between different condensation modes based on the competition between surface tensions and reveal that dropwise condensation represents the transition states from no-condensation to filmwise condensation.

  3. Transitions in the surface energy balance during the life cycle of a monsoon season

    Indian Academy of Sciences (India)

    T N Krishnamurti; Mrinal K Biswas

    2006-04-01

    In this observational/diagnostic study,we illustrate the time history of some important parameters of the surface energy balance during the life cycle of a single monsoon season.This chronology of the surface energy balance portrays the differential equilibrium state from the preonset phase to the withdrawal phase.This includes an analysis of the time history of base variables such as soil moisture,ground temperature,cloud cover,precipitation and humidity.This is followed by an analysis of the components of the surface energy balance where we note subtle changes in the overall balances as we proceed from one epoch of the monsoon to the next.Of interest here is the transition sequence:preonset,onset,break,revival,break,revival and withdrawal during the year 2001.Computations are all illustrated for a box over central India where the coastal effects were small,data coverage was not sparse and where the semi-arid land mass changes drastically to a lush green area.This region exhibited large changes in the components of surface energy balance.The principal results pertain to what balances the difference among the incoming short wave radiation (at the earth ’s surface)and the long wave radiation exhibited by the ground.That difference is balanced by a dominant sensible heat flux and the reflected short wave radiation in the preonset stage.A sudden change in the Bowen ratio going from < 1to > 1 is noted soon after the onset of monsoon.Thereafter the latent heat flux from the land surface takes an important role and the sensible heat flux acquires a diminishing role.We also examine the subtle changes that occur in the components of surface energy balance between the break and the active phases.The break phases are seen to be quite different from the preonset phases.This study is aimed to illustrate the major importance of moisture and clouds in the radiative transfer computations that are central to the surface energy balance during each epoch.These sensitivities

  4. CH-π Interaction Driven Macroscopic Property Transition on Smart Polymer Surface

    Science.gov (United States)

    Li, Minmin; Qing, Guangyan; Xiong, Yuting; Lai, Yuekun; Sun, Taolei

    2015-10-01

    Life systems have evolved to utilize weak noncovalent interactions, particularly CH-π interaction, to achieve various biofunctions, for example cellular communication, immune response, and protein folding. However, for artificial materials, it remains a great challenge to recognize such weak interaction, further transform it into tunable macroscopic properties and realize special functions. Here we integrate monosaccharide-based CH-π receptor capable of recognizing aromatic peptides into a smart polymer with three-component “Recognition-Mediating-Function” design, and report the CH-π interaction driven surface property switching on smart polymer film, including wettability, adhesion, viscoelasticity and stiffness. Detailed studies indicate that, the CH-π interaction induces the complexation between saccharide unit and aromatic peptide, which breaks the initial amphiphilic balance of the polymer network, resulting in contraction-swelling conformational transition for polymer chains and subsequent dramatic switching in surface properties. This work not only presents a new approach to control the surface property of materials, but also points to a broader research prospect on CH-π interaction at a macroscopic level.

  5. CH-π Interaction Driven Macroscopic Property Transition on Smart Polymer Surface.

    Science.gov (United States)

    Li, Minmin; Qing, Guangyan; Xiong, Yuting; Lai, Yuekun; Sun, Taolei

    2015-10-29

    Life systems have evolved to utilize weak noncovalent interactions, particularly CH-π interaction, to achieve various biofunctions, for example cellular communication, immune response, and protein folding. However, for artificial materials, it remains a great challenge to recognize such weak interaction, further transform it into tunable macroscopic properties and realize special functions. Here we integrate monosaccharide-based CH-π receptor capable of recognizing aromatic peptides into a smart polymer with three-component "Recognition-Mediating-Function" design, and report the CH-π interaction driven surface property switching on smart polymer film, including wettability, adhesion, viscoelasticity and stiffness. Detailed studies indicate that, the CH-π interaction induces the complexation between saccharide unit and aromatic peptide, which breaks the initial amphiphilic balance of the polymer network, resulting in contraction-swelling conformational transition for polymer chains and subsequent dramatic switching in surface properties. This work not only presents a new approach to control the surface property of materials, but also points to a broader research prospect on CH-π interaction at a macroscopic level.

  6. Synthesis and decomposition of ammonia on transition metal surfaces: bond-order-conservation-Morse-potential analysis

    Science.gov (United States)

    Shustorovich, Evgeny; Bell, Alexis T.

    1991-12-01

    The mechanism of ammonia synthesis and decomposition on transition metal surfaces has been analyzed using the BOC-MP (bond-order-conservation-Morse-potential) method. The analysis is based on calculations of the heats of chemisorption, Q, for all adsorbed species and activation barriers, Δ E∗, for all elementary reactions believed to be involved in the reaction N 2 + H 2 NH 3 over Pt(111), Ru(001), Fe(110), Re(001). The relevant experimental values of Q and Δ E∗ agree well with the BOC-MP estimates. It is shown that along the periodic series Pt, Ru, Fe, Re, the dissociation activation barriers decrease but the recombination and desorption barriers increase. In particular, we find that on all the surfaces the largest activation barrier corresponds to the recombinative desorption 2N s → N 2. This step is projected to be the rate-determining process for ammonia decomposition, and Pt is projected to be the most efficient catalyst. For the dissociation N 2 → 2N s, we find that the activation barrier sharply increases in the order Re ⩽ Fe ≪ Pt, which makes Pt surfaces incapable of catalyzing ammonia synthesis. These and other BOC-MP projections are in agreement with the results of mechanistic studies on Pt(111), Ru(001) and Fe(110).

  7. Reduced glass transition temperatures in thin polymer films: surface effect or artifact?

    Science.gov (United States)

    Bäumchen, O; McGraw, J D; Forrest, J A; Dalnoki-Veress, K

    2012-08-03

    We have examined the direct effect of manipulating the number of free surfaces on the measured glass transition temperature T(g) of thin polystyrene films. Thin films in the range 35 nm thickness and refractive index of freestanding films. By noting the change in slope in each of these quantities, a T(g) value can be assigned in quantitative agreement with previously reported results. For thin freestanding films this value is reduced from that of the bulk. The exact same films are then transferred to a Si substrate and the T(g) of the resulting supported film was determined. The T(g) values of the now supported films are the same as the bulk value and the same as previous reports of similar supported films. These experiments unambiguously show that free interfaces are the dominant cause of the T(g) reductions for the film thicknesses studied.

  8. Signals for a Transition from Surface to Bulk Emission in Thermal Multifragmentation

    CERN Document Server

    Beaulieu, L; Kwiatkowski, K K; De Souza, R T; Hsi, W C; Pienkowski, L; Back, B B; Bracken, D S; Breuer, H; Cornell, E A; Gimeno-Nogues, F; Ginger, D S; Gushue, S; Korteling, R G; Laforest, R; Martin, E; Morley, K B; Ramakrishnan, E; Remsberg, L P; Rowland, D; Ruangma, A; Viola, V E; Wang, G; Winchester, E M; Yennello, S J

    2000-01-01

    Excitation-energy-gated two-fragment correlation functions have been studied between 2 to 9A MeV of excitation energy for equilibrium-like sources formed in $\\pi^-$ and p + $^{197}$Au reactions at beam momenta of 8,9.2 and 10.2 GeV/c. Comparison of the data to an N-body Coulomb-trajectory code shows a decrease of one order of magnitude in the fragment emission time in the excitation energy interval 2-5A MeV, followed by a nearly constant breakup time at higher excitation energy. The observed decrease in emission time is shown to be strongly correlated with the increase of the fragment emission probability, and the onset of thermally-induced radial expansion. This result is interpreted as evidence consistent with a transition from surface-dominated to bulk emission expected for spinodal decomposition.

  9. Surface chemistry studies of phosphate glasses

    Science.gov (United States)

    Barnes, Amy Suzanne

    This research examined the surface of an undoped and rare-earth doped sodium alumino metaphosphate glass after fracture or surface finishing and subsequent exposure to humid and aqueous environments. In addition, the adsorption of aminopropyl triethoxysilane (APS), and the dominant parameters controlling the structure of the deposited film, were studied. Typically, commercial glasses must be cut and polished into optical components for engineering applications. This process involves a series of aqueous treatments in both acidic and basic media. The experiments performed here on aluminophosphate glass showed that this results in dissolution, surface composition changes (depletion of Na) and surface pitting. In both alkaline detergent and acid etching solution, dissolution at a rate of approximately 4 x 10 -3 mol/m2/hr (0.2 mum/hr) occurs along with a drastic alteration of the surface morphology. When exposed to an environment of elevated humidity and temperature for an extended period of time, this aluminophosphate glass was observed to break down, forming a soluble phosphate gel that dissolves away from the surface. Simultaneously, the surface became enriched in silica, a trace contaminant in the glass, which eventually precipitated and coalesced into a dendritic pattern that covered the surface. The freshly powdered phosphate glass was found to contain surface hydroxyls weakly associated with one another, and some bound by a stronger hydrogen bond, likely to adjacent non-bridging oxygens. Most of these hydroxyls could be desorbed upon heating above the glass transition temperature to leave only a small concentration of weakly associated hydroxyls and free hydroxyls on the surface. The characterization of hydroxyls and water on the phosphate glass surface was used to understand the adsorption of aminopropyl tri-ethoxysilane (APS) also through the use of in-situ DRIFTS. The concentration of adsorbed APS was found to be independent of solution pH, but the measured

  10. Studies of transition states and radicals by negative ion photodetachment

    Energy Technology Data Exchange (ETDEWEB)

    Metz, R.B.

    1991-12-01

    Negative ion photodetachment is a versatile tool for the production and study of transient neutral species such as reaction intermediates and free radicals. Photodetachment of the stable XHY{sup {minus}} anion provides a direct spectroscopic probe of the transition state region of the potential energy surface for the neutral hydrogen transfer reaction X + HY {yields} XH + Y, where X and Y are halogen atoms. The technique is especially sensitive to resonances, which occur at a specific energy, but the spectra also show features due to direct scattering. We have used collinear adiabatic simulations of the photoelectron spectra to evaluate trail potential energy surfaces for the biomolecular reactions and have extended the adiabatic approach to three dimensions and used it to evaluate empirical potential energy surfaces for the I + Hl and Br + HI reactions. In addition, we have derived an empirical, collinear potential energy surface for the Br + HBr reaction that reproduces our experimental results and have extended this surface to three dimensions. Photodetachment of a negative ion can be also used to study neutral free radicals. We have studied the vibrational and electronic spectroscopy of CH{sub 2}NO{sub 2} by photoelectron spectroscopy of CH{sub 2}NO{sub 2}{sup {minus}}, determining the electron affinity of CH{sub 2}NO{sub 2}, gaining insight on the bonding of the {sup 2}B{sub 1} ground state and observing the {sup 2}A{sub 2} excited state for the first time. Negative ion photodetachment also provides a novel and versatile source of mass-selected, jet-cooled free radicals. We have studied the photodissociation of CH{sub 2}NO{sub 2} at 270, 235, and 208 nm, obtaining information on the dissociation products by measuring the kinetic energy release in the photodissociation.

  11. Studies of transition states and radicals by negative ion photodetachment

    Energy Technology Data Exchange (ETDEWEB)

    Metz, R.B.

    1991-12-01

    Negative ion photodetachment is a versatile tool for the production and study of transient neutral species such as reaction intermediates and free radicals. Photodetachment of the stable XHY{sup {minus}} anion provides a direct spectroscopic probe of the transition state region of the potential energy surface for the neutral hydrogen transfer reaction X + HY {yields} XH + Y, where X and Y are halogen atoms. The technique is especially sensitive to resonances, which occur at a specific energy, but the spectra also show features due to direct scattering. We have used collinear adiabatic simulations of the photoelectron spectra to evaluate trail potential energy surfaces for the biomolecular reactions and have extended the adiabatic approach to three dimensions and used it to evaluate empirical potential energy surfaces for the I + Hl and Br + HI reactions. In addition, we have derived an empirical, collinear potential energy surface for the Br + HBr reaction that reproduces our experimental results and have extended this surface to three dimensions. Photodetachment of a negative ion can be also used to study neutral free radicals. We have studied the vibrational and electronic spectroscopy of CH{sub 2}NO{sub 2} by photoelectron spectroscopy of CH{sub 2}NO{sub 2}{sup {minus}}, determining the electron affinity of CH{sub 2}NO{sub 2}, gaining insight on the bonding of the {sup 2}B{sub 1} ground state and observing the {sup 2}A{sub 2} excited state for the first time. Negative ion photodetachment also provides a novel and versatile source of mass-selected, jet-cooled free radicals. We have studied the photodissociation of CH{sub 2}NO{sub 2} at 270, 235, and 208 nm, obtaining information on the dissociation products by measuring the kinetic energy release in the photodissociation.

  12. Phase transitions and interface fluctuations in double wedges and bi-pyramids with competing surface fields

    Science.gov (United States)

    Müller, M.; Milchev, A.; Binder, K.; Landau, D. P.

    2008-08-01

    The interplay between surface and interface effects on binary AB mixtures that are confined in unconventional geometries is investigated by Monte Carlo simulations and phenomenological considerations. Both double-wedge and bi-pyramid confinements are considered and competing surface fields are applied at the two opposing halves of the system. Below the bulk critical temperature, domains of opposite order parameter are stabilized at the corresponding corners and an interface runs across the middle of the bi-partite geometry. Upon decreasing the temperature further one encounters a phase transition at which the AB symmetry is broken. The interface is localized in one of the two wedges or pyramids, respectively, and the order parameter is finite. In both cases, the transition becomes discontinuous in the thermodynamic limit but it is not a first-order phase transition. In an antisymmetric double wedge geometry the transition is closely related to the wedge-filling transition. Choosing the ratio of the cross-section L × L of the wedge and its length L y according to L y / L 3 = const., simulations and phenomenological consideration show that the new type of phase transition is characterized by critical exponents α = 3/4, β = 0, and γ = 5/4 for the specific heat, order parameter, and susceptibility, respectively. In an antisymmetric bi-pyramid the transition occurs at the cone-filling transition of a single pyramid. The important critical fluctuations are associated with the uniform translation of the interface and they can be described by a Landau-type free energy. Monte Carlo results provide evidence that the coefficients of this Landau-type free energy exhibit a system-size dependence, which gives rise to critical amplitudes that diverge with system size and result in a transition that becomes discontinuous in the thermodynamic limit.

  13. The Turbulent-Laminar Transition on the Rocket Surface During the Injection

    Directory of Open Access Journals (Sweden)

    I. I. Yurchenko

    2014-01-01

    Full Text Available The variety of turbulent-laminar transition criteria in such environments as the launch vehicle injection points to the essential influence of spherical nose roughness, which is included in one form or another in the critical Reynolds numbers for a lot of explorers of blunt bodies. Some of researchers of the reentry bodies have founded the correlation functions between the momentum thickness Reynolds number and Max number as the transition criteria.In this article we have considered results of flight tests carried out using launch vehicles to define boundary layer regime on the payload fairing surface. The measurements were carried out using specially designed complex of gages consisted of calorimeters, surface temperature gages, and pressure gages. The turbulent-laminar transition was defined in accordance with the sharp change of calorimeter readings and flow separation pressure gages indication.The universal criterion of turbulent-laminar transition has been identified for blunted payload fairings i.e. Reynolds number Reek based on the boundary layer edge parameters in the sonic point of the payload fairing spherical nose and surface roughness height k, which gives the best correlation of all data of flight experiment conducted to define turbulent-laminar transition in boundary layer. The criterion allows defining time margins when boundary layer regime is turbulent at Reek=20±14 existing on space head surfaces and at Reek=6±5 the boundary layer regime is totally laminar.It was defined that under conditions when there are jointly high background disturbances of free stream flux at operation of main launch vehicle engines and influence of the surface roughness the critical value of Reynolds number is an order-diminished value as compared to the values obtained in wind tunnels and in free flight.It was found that with decreasing of roughness influence in growing boundary layer the flow disturbances evolution wide apart the payload fairing

  14. Theoretical Studies of Reaction Surfaces

    Science.gov (United States)

    2007-11-02

    Similar levels of agreement are being found in studies of water clusters12 , the Menshutkin reaction 13 (ion separation reaction ), a prototypical SN2 ...of both reactants and products. These analyses reveal that Bery pseudorotation occurs repeatedly during the side attack, whereas the SN2 reaction H...31 Aug 97 4. TITLE AND SUBTITLE 5. FUNDING NUMBERS AASERT93 THEORETICAL STUDIES OF REACTION SURFACES F49620-93-1-0556 3484/XS 6. AUTHOR(S) 61103D DR

  15. Effect of chain end group on surface glass transition temperature of thin polymer film

    Science.gov (United States)

    Jiang, Xiqun; Yang, Chang Zheng; Tanaka, Keiji; Takahara, Atsushi; Kajiyama, Tisato

    2001-04-01

    Surface glass transition behaviors of proton end capped poly(2-vinylpyridine) (P2VP-H) and perfluoroalkyl end capped poly(2-vinylpyridine) (P2VP-C 2C 8F) thin films were investigated based on temperature-dependent lateral force microscopic (TDLFM) measurement. It is found that the species of chain end groups have significant influence on the surface glass transition temperature of the thin polymer film. For both samples, it is revealed that the surface glass transition temperatures decrease significantly in comparison to the bulk ones, and the magnitude order of reduction in surface Tg for P2VP-C 2C 8F is larger than that for P2VP-H. The apparent activation energy of surface α-relaxation calculated from the Arrhenius plot is ca. 292±40 and 212±40 kJ/mol for P2VP-H and P2VP-C 2C 8F, respectively, and is much smaller than the bulk one. The depression of the surface Tg for thin polymer films is explained by the excess free volume induced by the enrichment of chain end groups at the surface.

  16. Tunable Fermi surface topology and Lifshitz transition in bilayer graphene

    OpenAIRE

    Varlet, Anastasia; Mucha-Kruczyński, Marcin; Bischoff, Dominik; Simonet, Pauline; Taniguchi, Takashi; Watanabe, Kenji; Fal'ko, Vladimir; Ihn, Thomas; Ensslin, Klaus

    2015-01-01

    Bilayer graphene is a highly tunable material: not only can one tune the Fermi energy using standard gates, as in single-layer graphene, but the band structure can also be modified by external perturbations such as transverse electric fields or strain. We review the theoretical basics of the band structure of bilayer graphene and study the evolution of the band structure under the influence of these two external parameters. We highlight their key role concerning the ease to experimentally pro...

  17. The Transit/Admission Lounge study.

    LENUS (Irish Health Repository)

    Gilligan, P

    2009-01-01

    In response to persistent overcrowding of Emergency Departments in Ireland, the Department of Health and Health Service Executive provided funding for "Transit Lounge" areas to be built. These lounges were to provide a location for patients to wait in beds pending the availability of a ward bed. This research was performed to assess the impact of such a lounge on the overcrowding of the Emergency Department and on patient outcomes. The time period from the opening of the Transit Lounge was compared with the same period a year earlier. The Transit Lounge delivers a comfortable place for patients to wait. It does not reduce Emergency Department overcrowding and has been associated with an increased time waiting for a ward bed. The solution to overcrowding is the creation of real capacity in the system so that ward beds are available in acute hospitals for the "unscheduled unwell".

  18. Dewetting Transitions of Dropwise Condensation on Nanotexture-Enhanced Superhydrophobic Surfaces.

    Science.gov (United States)

    Lv, Cunjing; Hao, Pengfei; Zhang, Xiwen; He, Feng

    2015-12-22

    Although realizing dewetting transitions of droplets spontaneously on solid textured surfaces is quite challenging, it has become a key research topic in many practical applications that require highly efficient removal of liquid. Despite intensive efforts over the past few decades, due to impalement of vapor pockets inducing strong pinning of the contact lines, how to realize the self-removal of small droplets trapped in the textures remains an urgent problem. We report an in situ spontaneous dewetting transition of condensed droplets occurring on pillared surfaces with two-tier roughness, from the valleys to the tops of the pillars, owing to the nanotexture-enhanced superhydrophobicity, as well as the topology of the micropillars. Three wetting transition modes are observed. It is found that a further decreased Laplace pressure on the top side of the individual droplets accounts for such a surprising transition and self-removal of condensed water. An explicit model is constructed, which quite effectively predicts the Laplace pressure of droplets trapped by the textures. Our model also reveals that the critical size of the droplet for transition scales as the spacing of the micropillars. These findings are expected to be crucial to a fundamental understanding, as well as a remarkable strategy to guide the fabrication, of optimum super-water-repellant surfaces.

  19. Surface antiferromagnetism and incipient metal-insulator transition in strained manganite films

    KAUST Repository

    Cossu, Fabrizio

    2013-06-21

    Using first-principles calculations, we show that the (001) surface of the ferromagnet La0.7Sr0.3MnO3 under an epitaxial compressive strain favors antiferromagnetic (AF) order in the surface layers, coexisting with ferromagnetic (FM) bulk order. Surface antiferromagnetism is accompanied by a very marked surface-related spectral pseudogap, signaling an incomplete metal-insulator transition at the surface. The different relaxation and rumpling of the MnO2 and LaO surface planes in the two competing magnetic phases cause distinct work-function changes, which are of potential diagnostic use. The AF phase is recognized as an extreme surface-assisted case of the combination of in-plane AF super-exchange and vertical FM double-exchange couplings that rules magnetism in manganites under in-plane compression.

  20. Utilizing dynamic tensiometry to quantify contact angle hysteresis and wetting state transitions on nonwetting surfaces.

    Science.gov (United States)

    Kleingartner, Justin A; Srinivasan, Siddarth; Mabry, Joseph M; Cohen, Robert E; McKinley, Gareth H

    2013-11-05

    Goniometric techniques traditionally quantify two parameters, the advancing and receding contact angles, that are useful for characterizing the wetting properties of a solid surface; however, dynamic tensiometry, which measures changes in the net force on a surface during the repeated immersion and emersion of a solid into a probe liquid, can provide further insight into the wetting properties of a surface. We detail a framework for analyzing tensiometric results that allows for the determination of wetting hysteresis, wetting state transitions, and characteristic topographical length scales on textured, nonwetting surfaces, in addition to the more traditional measurement of apparent advancing and receding contact angles. Fluorodecyl POSS, a low-surface-energy material, was blended with commercially available poly(methyl methacrylate) (PMMA) and then dip- or spray-coated onto glass substrates. These surfaces were probed with a variety of liquids to illustrate the effects of probe liquid surface tension, solid surface chemistry, and surface texture on the apparent contact angles and wetting hysteresis of nonwetting surfaces. Woven meshes were then used as model structured substrates to add a second, larger length scale for the surface texture. When immersed into a probe liquid, these spray-coated mesh surfaces can form a metastable, solid-liquid-air interface on the largest length scale of surface texture. The increasing hydrostatic pressure associated with progressively greater immersion depths disrupts this metastable, composite interface and forces penetration of the probe liquid into the mesh structure. This transition is marked by a sudden change in the wetting hysteresis, which can be systematically probed using spray-coated, woven meshes of varying wire radius and spacing. We also show that dynamic tensiometry can accurately and quantitatively characterize topographical length scales that are present on microtextured surfaces.

  1. Universal wetting transition of an evaporating water droplet on superhydrophobic surfaces

    Science.gov (United States)

    Tsai, Peichun Amy; Bussonnière, Adrien; Bigdeli, Masoud; Chueh, Di-Yen; Liu, Qingxia; Chen, Peilin

    2016-11-01

    An evaporating water droplet on a superhydrophobic surface undergoes a wetting transition from a heterogeneous wetting (Cassie-Baxter) to homogeneous wetting (Wenzel) state. The critical transition is manifested by a sudden decrease of contact angle, when "Fakir" water drop permeates the minute hydrophobic cavities. This breakdown of superhydrophobicity would hinder various applications of self-cleaning, low-frictional, and potentially ice-phobic properties of superhydrophobic materials. In this work, we experimentally investigate such wetting transition using hydrophobic nanostructures. With a theoretical model, we find a universal criterion of the critical contact angle at the transition point. The prediction of critical contact angle, which solely depends on the geometrical parameters of the hydrophobic pillars, agree well with various data for both micro- and nano-structures.

  2. Heat transfer and fluid mechanics measurements in transitional boundary layers on convex-curved surfaces

    Science.gov (United States)

    Wang, T.; Simon, T. W.

    1987-01-01

    The test section of the present experiment to ascertain the effects of convex curvature and freestream turbulence on boundary layer momentum and heat transfer during natural transition provided a two-dimensional boundary layer flow on a uniformly heated curved surface, with bending to various curvature radii, R. Attention is given to results for the cases of R = infinity, 180 cm, and 90 cm, each with two freestream turbulence intensity levels. While the mild convex curvature of R = 180 cm delays transition, further bending to R = 90 cm leads to no signifucant further delay of transition. Cases with both curvature and higher freestream disturbance effects exhibit the latter's pronounced dominance. These data are pertinent to the development of transition prediction models for gas turbine blade design.

  3. Modification of transition's factor in the compact surface-potential-based MOSFET model

    Directory of Open Access Journals (Sweden)

    Kevkić Tijana

    2016-01-01

    Full Text Available The modification of an important transition's factor which enables continual behavior of the surface potential in entire useful range of MOSFET operation is presented. The various modifications have been made in order to obtain an accurate and computationally efficient compact MOSFET model. The best results have been achieved by introducing the generalized logistic function (GL in fitting of considered factor. The smoothness and speed of the transition of the surface potential from the depletion to the strong inversion region can be controlled in this way. The results of the explicit model with this GL functional form for transition's factor have been verified extensively with the numerical data. A great agreement was found for a wide range of substrate doping and oxide thickness. Moreover, the proposed approach can be also applied on the case where quantum mechanical effects play important role in inversion mode.

  4. Effective modification of MgO with surface transition metal oxides for NF3 decomposition

    Institute of Scientific and Technical Information of China (English)

    Yanan Wang; Xiufeng Xu; Pei Sheng; Hongguang Li; Tingting Wang; Youfen Huang; Fangshu Liu

    2011-01-01

    NF3 decomposition over transition metal oxides coated MgO reagents in the absence of water is investigated.The results show that NF3 can be decomposed completely over pure MgO but the time of NF3 steady full conversion kept as short as 80 min,while the reactivities of coated MgO reagents were remarkably enhanced by transition metal oxides,for example the time of NF3 complete conversion over 12%Fe/MgO extended to 380 min.It is suggested that not only an increase in surface area but also a significant enhancement in the fluorination of MgO substrate caused by the surface transition metal oxides result in an improved reactivity of coated MgO reagents for NF3 decomposition.

  5. Using Wilson flow to study the SU(3) deconfinement transition

    CERN Document Server

    Datta, Saumen; Lytle, Andrew

    2015-01-01

    We explore the use of Wilson flow to study the deconfinement transition in SU(3) gauge theory. We use the flowed Polyakov loop as a renormalized order parameter for the transition, and use it to renormalize the Polyakov loop. We also study the flow properties of the electric and magnetic gluon condensates, and demonstrate that the difference of the flowed operators shows rapid change across the transition point.

  6. Bulk and surface phase transitions in the three-dimensional O(4) spin model

    Science.gov (United States)

    Deng, Youjin

    2006-05-01

    We investigate the O(4) spin model on the simple-cubic lattice by means of the Wolff cluster algorithm. Using the toroidal boundary condition, we locate the bulk critical point at coupling Kc=0.935856(2) , and determine the bulk thermal magnetic renormalization exponents as yt=1.3375(15) and yh=2.4820(2) , respectively. The universal ratio Q=⟨m2⟩2/⟨m4⟩ is also determined as 0.9142(1). The precision of these estimates significantly improves over that of the existing results. Then, we simulate the critical O(4) model with two open surfaces on which the coupling strength K1 can be varied. At the ordinary transitions, the surface magnetic exponent is determined as yh1(o)=1.0202(12) . Further, we find a so-called special surface transition at κ=K1/K-1=1.258(20) . At this point, the surface thermal exponent yt1(s) is rather close to zero, and we cannot exclude that the corresponding surface transition is Kosterlitz-Thouless-like. The surface magnetic exponent is yh1(s)=1.816(2) .

  7. Bulk and surface phase transitions in the three-dimensional O4 spin model.

    Science.gov (United States)

    Deng, Youjin

    2006-05-01

    We investigate the O(4) spin model on the simple-cubic lattice by means of the Wolff cluster algorithm. Using the toroidal boundary condition, we locate the bulk critical point at coupling K(c) = 0.935 856(2), and determine the bulk thermal magnetic renormalization exponents as y(t) = 1.337 5(15) and y(h) = 2.482 0(2), respectively. The universal ratio Q=m(2)(2)/m(4) is also determined as 0.9142(1). The precision of these estimates significantly improves over that of the existing results. Then, we simulate the critical O(4) model with two open surfaces on which the coupling strength K(1) can be varied. At the ordinary transitions, the surface magnetic exponent is determined as y((o))(h1) = 1.020 2(12). Further, we find a so-called special surface transition at (k) = K(1)/K-1 = 1.258(20). At this point, the surface thermal exponent y(s)(t1) is rather close to zero, and we cannot exclude that the corresponding surface transition is Kosterlitz-Thouless-like. The surface magnetic exponent is y((s))/h1 = 1.816(2).

  8. Surface properties of a single perfluoroalkyl group on water surfaces studied by surface potential measurements.

    Science.gov (United States)

    Shimoaka, Takafumi; Tanaka, Yuki; Shioya, Nobutaka; Morita, Kohei; Sonoyama, Masashi; Amii, Hideki; Takagi, Toshiyuki; Kanamori, Toshiyuki; Hasegawa, Takeshi

    2016-12-01

    A discriminative study of a single perfluoroalkyl (Rf) group from a bulk material is recently recognized to be necessary toward the total understanding of Rf compounds based on a primary chemical structure. The single molecule and the bulk matter have an interrelationship via an intrinsic two-dimensional (2D) aggregation property of an Rf group, which is theorized by the stratified dipole-arrays (SDA) theory. Since an Rf group has dipole moments along many C-F bonds, a single Rf group would possess a hydrophilic-like character on the surface. To reveal the hydration character of a single Rf group, in the present study, surface potential (ΔV) measurements are performed for Langmuir monolayers of Rf-containing compounds. From a comparative study with a monolayer of a normal hydrocarbon compound, the hydration/dehydration dynamics of a lying Rf group on water has first been monitored by ΔV measurements, through which a single Rf group has been revealed to have a unique "dipole-interactive" character, which enables the Rf group interacted with the water 'surface.' In addition, the SDA theory proves to be useful to predict the 2D aggregation property across the phase transition temperature of 19°C by use of the ΔV measurements.

  9. Trends in the Hydrodeoxygenation Activity and Selectivity of Transition Metal Surfaces

    DEFF Research Database (Denmark)

    Lausche, Adam C.; Falsig, Hanne; Jensen, Anker Degn

    2014-01-01

    This paper reports the use of a combination of density functional theory and microkinetic modelling to establish trends in the hydrodeoxygenation rates and selectivites of transition metal surfaces. Biomass and biomass-derived chemicals often contain large fractions of oxygenates. Removal of the ...

  10. Surface energy from order parameter profile: At the QCD phase transition

    Science.gov (United States)

    Frei, Z.; Patkos, A.

    1989-01-01

    The order parameter profile between coexisting confined and plasma regions at the quantum chromodynamic (QCD) phase transition is constructed. The dimensionless combination of the surface energy (Sigma) and the correlation length (Zeta) is estimated to be Sigma Zeta 3 approximately equals 0.8.

  11. Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

    DEFF Research Database (Denmark)

    Jones, Glenn; Studt, Felix; Abild-Pedersen, Frank;

    2011-01-01

    Using density functional theory calculations we show that the adsorption energies for C2Hx-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws f...

  12. Divacancy binding energy, formation energy and surface energy of BCC transition metals using MEAM potentials

    Science.gov (United States)

    Uniyal, Shweta; Chand, Manesh; Joshi, Subodh; Semalty, P. D.

    2016-05-01

    The modified embedded atom method (MEAM) potential parameters have been employed to calculate the unrelaxed divacancy formation energy, binding energy and surface energies for low index planes in bcc transition metals. The calculated results of divacancy binding energy and vacancy formation energy compare well with experimental and other available calculated results.

  13. Transition Studies: Basic Ideas and Analytical Approaches

    NARCIS (Netherlands)

    Grin, J.; Brauch, H.G.; Oswald Spring, Ú.; Grin, J.; Scheffran, J.

    2016-01-01

    As a background to later contributions, this chapter provides a concise introduction to different approaches to (i) understanding and (ii) shaping transition dynamics: (1) A sociotechnical approach, with the multilevel perspective as its main concept, and strategic niche management as its governance

  14. Investigation of spin-reorientation phase transitions at surface and in volume of alpha-Fe sub 2 O sub 3 monocrystals

    CERN Document Server

    Kamzin, A S

    2002-01-01

    The magnetic structure of the surface layer and volume and the processes, observed by the spin-reorientation phase transition (SRPT), are studied in the direct comparison of the properties of the thin surface layer and the volume of the hematite (alpha-Fe sub 2 O sub 3) macroscopic crystals. The method of simultaneous gamma, X-ray and electron Moessbauer spectroscopy was used in the studies. The direct data on the existence of the transition layer on the hematite crystals surface are obtained. It is established, that the Morin-type SRPT in the sample volume occurs by a jump (the first-order phase transition). The SRPT in the surface layer as well as in the crystal volume is accompanied by formation of the intermediate state, wherein the low- and high-temperature phases coexist. The obtained experimental data on the SRPT mechanism in the surface layer agree well with the conclusions of the phenomenological theory

  15. Decomposition and reduction of NO on transition metal surfaces: bond order conservation Morse potential analysis

    Science.gov (United States)

    Shustorovich, Evgeny; Bell, Alexis T.

    1993-05-01

    Periodic trends in the decomposition of NO and its reduction to N 2 and NH 3 by CO and H 2 on transition metal surfaces have been analyzed theoretically using the bond order conservation Morse potential (BOCMP) method. The analysis is based on calculations of the energetics, the reaction enthalpies ΔH and activation barriers ΔH ∗, of elementary steps thought to comprise the mechanisms of the NO transformations. As the periodic series, the close-packed surfaces Pt(111), Rh(111), Ru(001), and Re(001) were chosen. The calculated heats of chemisorption Q of NH 3, NH 2, NH, NO, H 2O and OH are in good agreement with experiment. The activation barriers for dissociation of NO from a chemisorbed state, ΔE NOs∗ were found to decrease in the order Pt > Rh > Ru > Re. For reasonable values of QN and QO, in the zero-coverage extreme these activation barriers were calculated to be much smaller than the relevant heats of chemisorption QNO, so that dissociation of No upon heating is projected for all the surfaces studied with the possible exception of Pt(111). The presence of adsorbed N S and O S atoms may dramatically increase the values of ΔE NOS∗, for example, from 7-9 to 24-27 kcal/mol for Rh(100) and Rh(100)c(2 × 2)O,N, respectively. This sensitiv the values of ΔE NOs∗ to NO S coverage may explain the diversity of experimental results obtained for different coverages (exposu and temperatures even for the same single crystal face. The anisotropy of the values of QX(X = NO, N, O) for different surfaces and possible reconstructions of these surfaces also contribute to the balance between dissociation and desorption of NO. Of the two channels for recombinative desorption of N 2, 2N S→ N 2,g and N S + NO S→ N 2,g + O S, the latter has the smaller activati barrier. Because the N 2 formation barriers rapidly increase in the order Pt ˜ Rh ≪ Ru ≪ Re, Rh or Rh-Pt surfaces are projected to be the most efficient catalysts for NO reduction by CO (to N 2 and CO 2

  16. Mechanism of bullet-to-streamer transition in water surface incident helium atmospheric pressure plasma jet (APPJ)

    Science.gov (United States)

    Yoon, Sung-Young; Kim, Gon-Ho; Kim, Su-Jeong; Bae, Byeongjun; Kim, Seong Bong; Ryu, Seungmin; Yoo, Suk Jae

    2016-09-01

    The mechanism of bullet to streamer transition of helium-APPJ bullet on the electrolyte surface was investigated. The APPJ was discharged in pin-to-ring DBD reactor system with helium gas by applying the ac-driven voltage at a frequency of 10 kHz. The water evaporation was controlled via saline temperature. The temporal- and 2-dimensional spatially- resolved plasma properties are monitored by optical diagnostics. During the APPJ bullet propagation from reactor to electrolyte surface, the transition of bullet from streamer was recognized from the high speed image, hydrogen beta emission line, and bullet propagation speed. The He metastable species density profiles from the tunable diode laser absorption spectroscopy (TDLAS) showed the metastable lost the energy near electrolyte surface. It is found that the bullet transited to streamer when the water fraction reached to 29%. This can be fascinating result to study the plasma physics liquid surface, non-fixed boundary. Acknowledgements: This work was partly supported by R&D Program of `Plasma Advanced Technology for Agriculture and Food (Plasma Farming)' through the National Fusion Research Institute of Korea (NFRI) funded by the Government fund was carried out as part.

  17. The formation energy for steps and kinks on cubic transition metal surfaces

    DEFF Research Database (Denmark)

    Vitos, Levente; Skriver, Hans Lomholt; Kollàr, Janos

    1999-01-01

    We have used our first-principles database of surface energies for metals in conjunction with the concept of vicinal surfaces to derive the energies of formation of monoatomic steps and corresponding kinks on close-packed surface facets of bcc and fee transition metals. The entries in the database...... allow for a direct calculation of the energies of a number of important steps. For the remaining steps and for all the kinks the energies of formation have been estimated from pair potential expansions of the entries in the database. (C) 1999 Elsevier Science B.V. All rights reserved....

  18. Surface tension in the cold and dense chiral transition and astrophysical applications

    CERN Document Server

    Palhares, L F

    2011-01-01

    The surface tension of cold and dense QCD phase transitions has appeared recently as a key ingredient in different astrophysical scenarios, ranging from core-colapse supernovae explosions to compact star structure. If the surface tension is low enough, observable consequences are possible. Its value is however not known from first-principle methods in QCD, calling for effective approaches. Working within the framework of homogeneous nucleation by Langer, we discuss the steps that are needed to obtain the nucleation parameters from a given effective potential. As a model for deriving the effective potential for the chiral transition, we adopt the linear sigma model with constituent quarks at very low temperatures, which provides an effective description for the thermodynamics of the strong interaction in cold and dense matter, and predict a surface tension of Sigma ~ 5--15 MeV/fm^2, well below previous estimates. Including temperature effects and vacuum logarithmic corrections, we find a clear competition betw...

  19. Effect of surface attractive strength on structural transitions of a confined HP lattice protein

    Energy Technology Data Exchange (ETDEWEB)

    Pattanasiri, Busara [University of Georgia, Athens, GA; Li, Ying Wai [ORNL; Wuest, Thomas [ETH Zurich, Switzerland; Landau, David P [University of Georgia, Athens, GA

    2015-01-01

    We investigate the influence of surface attractive strength on structural transitions of a hydrophobic-polar (HP) lattice protein confined in a slit formed by two parallel, attractive walls. We apply Wang-Landau sampling together with efficient Monte Carlo updates to estimate the density of states of the system. The conformational transitions, namely, the debridging process and hydrophobic core formation, can be identified by analyzing the specific heat together with several structural observables, such as the numbers of surface contacts, the number of hydrophobic pairs, and radii of gyration in different directions. As temperature decreases, we find that the occurrence of the debridging process is conditional depending on the surface attractive strength. This, in turn, affects the nature of the hydrophobic core formation that takes place at a lower temperature. We illustrate these observations with the aid of a HP protein chain with 48 monomers.

  20. Existence of topological nontrivial surface states in strained transition metals: W, Ta, Mo, and Nb

    Science.gov (United States)

    Thonig, Danny; Rauch, Tomáš; Mirhosseini, Hossein; Henk, Jürgen; Mertig, Ingrid; Wortelen, Henry; Engelkamp, Bernd; Schmidt, Anke B.; Donath, Markus

    2016-10-01

    We show that a series of transition metals with strained body-centered cubic lattice—W, Ta, Nb, and Mo—hosts surface states that are topologically protected by mirror symmetry and, thus, exhibits nonzero topological invariants. These findings extend the class of topologically nontrivial systems by topological crystalline transition metals. The investigation is based on calculations of the electronic structures and of topological invariants. The signatures of a Dirac-type surface state in W(110), e.g., the linear dispersion and the spin texture, are verified. To further support our prediction, we investigate Ta(110) both theoretically and experimentally by spin-resolved inverse photoemission: unoccupied topologically nontrivial surface states are observed.

  1. Equilibrium transition study for a hybrid MAV

    OpenAIRE

    Itasse, Maxime; Moschetta, Jean-Marc; Ameho, Yann; Carr, Ryan

    2011-01-01

    Wind tunnel testing was performed on a VTOL aircraft in order to characterize longitudinal flight behavior during an equilibrium transition between vertical and horizontal flight modes. Trim values for airspeed, pitch, motor speed and elevator position were determined. Data was collected by independently varying the trim parameters, and stability and control derivatives were identified as functions of the trim pitch angle. A linear fractional representation model was then proposed, along with...

  2. Surface hot-film method for the measurement of transition, separation and reattachment points

    Science.gov (United States)

    Nakayama, Akihiko; Stack, John P.; Lin, John C.; Valarezo, Walter O.

    1993-01-01

    A real-time method of determining positions of laminar-to-turbulent transition region, separation and reattachment points and stagnation points using an array of simultaneously operated surface-mounted hot-film sensors has been developed and applied to a wind-tunnel test of a multielement airfoil model. Determination of various types of transitions and flow directions in various regimes of flows seen on multielement airfoils are possible without precise sensor calibration or laborious post-test data analysis. The results agree with established method and theoretical methods, but determination of turbulent reattachment points are not yet satisfactory.

  3. Frictional Heating of Fault Surfaces Due to Seismic Slip: Experimental Studies on the Hematite to Magnetite Transition and Federal and Private Landownership's Effect on Oil and Gas Drilling and Production in the Southwestern Wyoming Checkerboard

    OpenAIRE

    Jenkins, David W

    2016-01-01

    This report is a two-part presentation of research within in the fields of rock mechanics and natural resource economics. The first chapter addresses the use of iron oxide oxidation state and thus mineral transitions as a method for determining the frictional temperature rise achieved during an earthquake. Experimental literature on the hematite to magnetite transition is reviewed. Magnetite from transformed or reacted hematite forms between 300-1240 °C. Design and experimental results for a ...

  4. Electronic Structure and Band Gap of Fullerenes on Tungsten Surfaces: Transition from a Semiconductor to a Metal Triggered by Annealing.

    Science.gov (United States)

    Monazami, Ehsan; McClimon, John B; Rondinelli, James; Reinke, Petra

    2016-12-21

    The understanding and control of molecule-metal interfaces is critical to the performance of molecular electronics and photovoltaics devices. We present a study of the interface between C60 and W, which is a carbide-forming transition metal. The complex solid-state reaction at the interface can be exploited to adjust the electronic properties of the molecule layer. Scanning tunneling microscopy/spectroscopy measurements demonstrate the progression of this reaction from wide band gap (>2.5 eV) to metallic molecular surface during annealing from 300 to 800 K. Differential conduction maps with 10(4) scanning tunneling spectra are used to quantify the transition in the density of states and the reduction of the band gap during annealing with nanometer spatial resolution. The electronic transition is spatially homogeneous, and the surface band gap can therefore be adjusted by a targeted annealing step. The modified molecules, which we call nanospheres, are quite resistant to ripening and coalescence, unlike any other metallic nanoparticle of the same size. Densely packed C60 and isolated C60 molecules show the same transition in electronic structure, which confirms that the transformation is controlled by the reaction at the C60-W interface. Density functional theory calculations are used to develop possible reaction pathways in agreement with experimentally observed electronic structure modulation. Control of the band gap by the choice of annealing temperature is a unique route to tailoring molecular-layer electronic properties.

  5. Cell surface glycan alterations in epithelial mesenchymal transition process of Huh7 hepatocellular carcinoma cell.

    Directory of Open Access Journals (Sweden)

    Shan Li

    Full Text Available BACKGROUND AND OBJECTIVE: Due to recurrence and metastasis, the mortality of Hepatocellular carcinoma (HCC is high. It is well known that the epithelial mesenchymal transition (EMT and glycan of cell surface glycoproteins play pivotal roles in tumor metastasis. The goal of this study was to identify HCC metastasis related differential glycan pattern and their enzymatic basis using a HGF induced EMT model. METHODOLOGY: HGF was used to induce HCC EMT model. Lectin microarray was used to detect the expression of cell surface glycan and the difference was validated by lectin blot and fluorescence cell lectin-immunochemistry. The mRNA expression levels of glycotransferases were determined by qRT-PCR. RESULTS: After HGF treatment, the Huh7 cell lost epithelial characteristics and obtained mesenchymal markers. These changes demonstrated that HGF could induce a typical cell model of EMT. Lectin microarray analysis identified a decreased affinity in seven lectins ACL, BPL, JAC, MPL, PHA-E, SNA, and SBA to the glycan of cell surface glycoproteins. This implied that glycan containing T/Tn-antigen, NA2 and bisecting GlcNAc, Siaα2-6Gal/GalNAc, terminal α or βGalNAc structures were reduced. The binding ability of thirteen lectins, AAL, LCA, LTL, ConA, NML, NPL, DBA, HAL, PTL II, WFL, ECL, GSL II and PHA-L to glycan were elevated, and a definite indication that glycan containing terminal αFuc and ± Sia-Le, core fucose, α-man, gal-β(α GalNAc, β1,6 GlcNAc branching and tetraantennary complex oligosaccharides structures were increased. These results were further validated by lectin blot and fluorescence cell lectin-immunochemistry. Furthermore, the mRNA expression level of Mgat3 decreased while that of Mgat5, FucT8 and β3GalT5 increased. Therefore, cell surface glycan alterations in the EMT process may coincide with the expression of glycosyltransferase. CONCLUSIONS: The findings of this study systematically clarify the alterations of cell surface

  6. Determinants of forward stage transitions : a Delphi study

    NARCIS (Netherlands)

    De Vet, E; Brug, J; De Nooijer, J; Dijkstra, A; De Vries, NK

    2005-01-01

    Insight into stage transition determinants is necessary to develop and evaluate stage-tailored health-promoting interventions. A three-round Delphi study among stages of change researchers was conducted to make an inventory of opinions and examine agreement on determinants of forward transitions bet

  7. Age related effects of transitional floor surfaces and obstruction of view on gait characteristics related to slips and falls.

    Science.gov (United States)

    Bunterngchit, Yuthachai; Lockhart, Thurmon; Woldstad, Jeffrey C; Smith, James L

    2000-02-01

    A laboratory study was conducted to examine gait changes between younger and older subjects as they walked across different floor surfaces. Twenty subjects participated in the experiment (five each of older and younger males and females). For half of the trials, subjects carried light loads that blocked their view of the floor surface immediately in front of them. Subjects walked on slippery (soapy water on vinyl) and stable (outdoor carpet) floor surfaces, as well as transitioning from one surface to another. Responses studied included: required coefficient of friction (RCOF), stride length (SL), and minimum toe clearance (MTC). Significant effects were found for the floor surface, load versus no load condition, and some interactions involving age (older versus younger subjects). Not all expected differences due to age were found in this experiment. The lack of significant differences between younger and older subjects could be due to the older subjects that participated in the experiment. They were volunteers at a local medical center, were in good physical shape, and were probably not typical of the population of people over 65 years of age. RELEVANCE TO INDUSTRY: Slips and falls in industry are costly safety issues in terms of human suffering as well as financial compensation. In many facilities and at home, people make transitions from one floor surface to another many times each day, while carrying loads or just walking. A better understanding of characteristics of people as they walk on slippery floor surfaces and the changes that might occur with age, will allow engineers to design better floor surfaces to reduce the incidence of slips and falls.

  8. Investigating the link between molecular subtypes of glioblastoma, epithelial-mesenchymal transition, and CD133 cell surface protein.

    Directory of Open Access Journals (Sweden)

    Hadi Zarkoob

    Full Text Available In this manuscript, we use genetic data to provide a three-faceted analysis on the links between molecular subclasses of glioblastoma, epithelial-to-mesenchymal transition (EMT and CD133 cell surface protein. The contribution of this paper is three-fold: First, we use a newly identified signature for epithelial-to-mesenchymal transition in human mammary epithelial cells, and demonstrate that genes in this signature have significant overlap with genes differentially expressed in all known GBM subtypes. However, the overlap between genes up regulated in the mesenchymal subtype of GBM and in the EMT signature was more significant than other GBM subtypes. Second, we provide evidence that there is a negative correlation between the genetic signature of EMT and that of CD133 cell surface protein, a putative marker for neural stem cells. Third, we study the correlation between GBM molecular subtypes and the genetic signature of CD133 cell surface protein. We demonstrate that the mesenchymal and neural subtypes of GBM have the strongest correlations with the CD133 genetic signature. While the mesenchymal subtype of GBM displays similarity with the signatures of both EMT and CD133, it also exhibits some differences with each of these signatures that are partly due to the fact that the signatures of EMT and CD133 are inversely related to each other. Taken together these data shed light on the role of the mesenchymal transition and neural stem cells, and their mutual interaction, in molecular subtypes of glioblastoma multiforme.

  9. Older Persons’ Transitions in Care (OPTIC: a study protocol

    Directory of Open Access Journals (Sweden)

    Cummings Greta G

    2012-12-01

    Full Text Available Abstract Background Changes in health status, triggered by events such as infections, falls, and geriatric syndromes, are common among nursing home (NH residents and necessitate transitions between NHs and Emergency Departments (EDs. During transitions, residents frequently experience care that is delayed, unnecessary, not evidence-based, potentially unsafe, and fragmented. Furthermore, a high proportion of residents and their family caregivers report substantial unmet needs during transitions. This study is part of a program of research whose overall aim is to improve quality of care for frail older adults who reside in NHs. The purpose of this study is to identify successful transitions from multiple perspectives and to identify organizational and individual factors related to transition success, in order to inform improvements in care for frail elderly NH residents during transitions to and from acute care. Specific objectives are to: 1. define successful and unsuccessful elements of transitions from multiple perspectives; 2. develop and test a practical tool to assess transition success; 3. assess transition processes in a discrete set of transfers in two study sites over a one year period; 4. assess the influence of organizational factors in key practice locations, e.g., NHs, emergency medical services (EMS, and EDs, on transition success; and 5. identify opportunities for evidence-informed management and quality improvement decisions related to the management of NH – ED transitions. Methods/Design This is a mixed-methods observational study incorporating an integrated knowledge translation (IKT approach. It uses data from multiple levels (facility, care unit, individual and sources (healthcare providers, residents, health records, and administrative databases. Discussion Key to study success is operationalizing the IKT approach by using a partnership model in which the OPTIC governance structure provides for team decision-makers and

  10. The effect of shadow fronts on dynamics of the surface layer during evening transitions

    Science.gov (United States)

    Pardyjak, E.; Hoch, S. W.; Jensen, D. D.; Gunawardena, N.; Di Sabatino, S.; Whiteman, C. D.; Leo, L.; Hocut, C. M.; Higgins, C. W.; Fernando, H. J.

    2013-12-01

    Two MATERHORN-X (Mountain Terrain Atmospheric Modeling and Observation Program) field campaigns were conducted at Dugway, UT, USA during the last year. An Autumn Campaign from 25 September - 21 October 2012 and a Spring Campaign from 1- 31 May 2013. A subset of the campaigns included dense observations along the East Slope of Granit Peak (40.096° N, -113.253° W). Observations included five multi-sonic anemometer eddy covariance towers (two with full energy budget stations), eleven small energy budget stations, fifteen automated weather stations, a distributed temperature sensing (DTS) system, hot-film anemometry, infrared camera surface temperature observations and up to three Doppler lidars. For this presentation, our analysis will focus on characterizing the response of mean wind and thermodynamics variables, as well as turbulence quantities during the evening transitions on East Slope. Previous observations have indicated that the dynamics of turbulence during evening transitions in steep mountainous terrain rapidly follows surface temperature changes associated with shadows produced by the local topography. The observations of flow transitions over the more moderate East Slope of Granite (~3-8%) indicate that wind shift direction and turbulence decay is not as tightly coupled to the shadow. Details of the transition response will be presented in the context of a new process model.

  11. Real-time study of graphene's phase transition in polymer matrices.

    Science.gov (United States)

    Li, Qiang; Li, Zhongjun; Chen, Moran; Fang, Ying

    2009-05-01

    We present real-time study of pristine graphene sandwiched in a homogeneous polymer matrix and its phase transition where the graphene membrane irreversibly scrolls and folds above the polymer's glass temperature. Tubular structures tend to form by curling up from edge defects of graphene and roll along its surface. A single-layer can also fold into two- or three-layer stacks and the overlapping between layers extends along the membrane surface to enlarge up to micrometer sizes. Further, oxidized graphene does not show such reactivity at even higher temperatures, indicating that the intrinsic thermal instability of pristine graphene in the polymer matrix is the origin of the transition.

  12. Temperature-mediated transition from Dyakonov-Tamm surface waves to surface-plasmon-polariton waves

    Science.gov (United States)

    Chiadini, Francesco; Fiumara, Vincenzo; Mackay, Tom G.; Scaglione, Antonio; Lakhtakia, Akhlesh

    2017-08-01

    The effect of changing the temperature on the propagation of electromagnetic surface waves (ESWs), guided by the planar interface of a homogeneous isotropic temperature-sensitive material (namely, InSb) and a temperature-insensitive structurally chiral material (SCM) was numerically investigated in the terahertz frequency regime. As the temperature rises, InSb transforms from a dissipative dielectric material to a dissipative plasmonic material. Correspondingly, the ESWs transmute from Dyakonov-Tamm surface waves into surface-plasmon-polariton waves. The effects of the temperature change are clearly observed in the phase speeds, propagation distances, angular existence domains, multiplicity, and spatial profiles of energy flow of the ESWs. Remarkably large propagation distances can be achieved; in such instances the energy of an ESW is confined almost entirely within the SCM. For certain propagation directions, simultaneous excitation of two ESWs with (i) the same phase speeds but different propagation distances or (ii) the same propagation distances but different phase speeds are also indicated by our results.

  13. Surface electronic structure and isomerization reactions of alkanes on some transition metal oxides

    Science.gov (United States)

    Katrib, A.; Logie, V.; Saurel, N.; Wehrer, P.; Hilaire, L.; Maire, G.

    1997-04-01

    XP spectra of some reduced transition metal oxides are presented. Different number of free nd,( n + 1)s valence electrons in each case could be observed by the presence of a certain density of states (DOS) at the Fermi-level in the valence band (VB) energy region of the XP spectrum. Catalytic isomerization reactions of 2-methylpentane yielding 3-methylpentane and n-hexane at 350°C have been observed on these reduced valence surface states. The bifunctionel mechanism in terms of metallic and acidic sites required for such reactions is proposed by considering the metallic properties of the rutile deformed structure through the C-axis in the case of MoO 2 and WO 2, while the oxygen atom(s) in the lattice structure exhibit Brönsted acidic properties. On the other hand, highly reduced or clean surfaces of these transition metals yield hydrogenolysis catalytic reactions for the same reactant with methane as the major product. In all cases, the exposure of the lower valence oxidation states of bulk transition metal oxides to air results in the surface partial oxidation to the stable oxides such as MoO 3, WO 3, V 2O 5 and Nb 2O 5.

  14. An improved d-band model of the catalytic activity of magnetic transition metal surfaces

    CERN Document Server

    Bhattacharjee, Satadeep; Lee, S C

    2016-01-01

    The d-band center model of Hammer and N{\\o}rskov is widely used in understanding and predicting catalytic activity on transition metal (TM) surfaces. Here, we demonstrate that this model is inadequate for capturing the complete catalytic activity of the magnetically polarized TM surfaces and propose its generalization. We validate the generalized model through comparison of adsorption energies of the NH$_3$ molecule on the surfaces of 3d TMs (V, Cr, Mn, Fe, Co, Ni, Cu and Zn) determined with spin-polarized density functional theory (DFT)-based methods with the predictions of our model. Compared to the conventional d-band model, where the nature of the metal-adsorbate interaction is entirely determined through the energy and the occupation of the d-band center, we emphasize that for the surfaces with high spin polarization, the metal-adsorbate system can be stabilized through a competition of the spin-dependent metal-adsorbate interactions.

  15. Water and Ethanol Droplet Wetting Transition during Evaporation on Omniphobic Surfaces

    OpenAIRE

    Xuemei Chen; Weibel, Justin A.; Garimella, Suresh V.

    2015-01-01

    Omniphobic surfaces with reentrant microstructures have been investigated for a range of applications, but the evaporation of high- and low-surface-tension liquid droplets placed on such surfaces has not been rigorously studied. In this work, we develop a technique to fabricate omniphobic surfaces on copper substrates to allow for a systematic examination of the effects of surface topography on the evaporation dynamics of water and ethanol droplets. Compared to a water droplet, the ethanol dr...

  16. Merritt Island National Wildlife Refuge Transit Planning Study

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This study identified and analyzed options for enhancing existing transit service at Merritt Island National Wildlife Refuge, a regional destination in Florida's...

  17. Numerical Study of Transition of an Annular Lift Fan Aircraft

    Directory of Open Access Journals (Sweden)

    Yun Jiang

    2016-09-01

    Full Text Available The present study aimed at studying the transition of annular lift fan aircraft through computational fluid dynamics (CFD simulations. The oscillations of lift and drag, the optimization for the figure of merit, and the characteristics of drag, yawing, rolling and pitching moments in transition are studied. The results show that a two-stage upper and lower fan lift system can generate oscillations of lift and drag in transition, while a single-stage inner and outer fan lift system can eliminate the oscillations. The characteristics of momentum drag of the single-stage fans in transition are similar to that of the two-stage fans, but with the peak of drag lowered from 0.63 to 0.4 of the aircraft weight. The strategy to start transition from a negative angle of attack −21° further reduces the peak of drag to 0.29 of the weight. The strategy also reduces the peak of pitching torque, which needs upward extra thrusts of 0.39 of the weight to eliminate. The peak of rolling moment in transition needs differential upward thrusts of 0.04 of the weight to eliminate. The requirements for extra thrusts in transition lead to a total thrust–weight ratio of 0.7, which makes the aircraft more efficient for high speed cruise flight (higher than 0.7 Ma.

  18. Phase equilibrium in argon films stabilized by homogeneous surfaces and thermodynamics of two-stage melting transition

    Energy Technology Data Exchange (ETDEWEB)

    Ustinov, E. A., E-mail: eustinov@mail.wplus.net [Ioffe Physical Technical Institute, 26 Polytechnicheskaya, St. Petersburg 194021 (Russian Federation)

    2014-02-21

    Freezing of gases adsorbed on open surfaces (e.g., graphite) and in narrow pores is a widespread phenomenon which is a subject of a large number of publications. Modeling of the gas/liquid–solid transition is usually accomplished with a molecular simulation technique. However, quantitative analysis of the gas/liquid–solid coexistence and thermodynamic properties of the solid layer still encounters serious difficulties. This is mainly due to the effect of simulation box size on the lattice constant. Since the lattice constant is a function of loading and temperature, once the ordering transition has occurred, the simulation box size must be corrected in the course of simulation according to the Gibbs–Duhem equation. A significant problem is also associated with accurate prediction of the two-dimensional liquid–solid coexistence because of a small difference in densities of coexisting phases. The aim of this study is thermodynamic analysis of the two-dimensional phase coexistence in systems involving crystal-like free of defects layers in narrow slit pores. A special attention was paid to the determination of triple point temperatures. It is shown that intrinsic properties of argon monolayer adsorbed on the graphite surface are similar to those of isolated monolayer accommodated in the slit pore having width of two argon collision diameters. Analysis of the latter system is shown to be clearer and less time-consuming than the former one, which has allowed for explanation of the experimentally observed two-stage melting transition of argon monolayer on graphite without invoking the periodic surface potential modulation and orientational transition.

  19. Raman study of magnetic phase transitions of hexagonal manganites

    Science.gov (United States)

    Nam, Ji-Yeon; Hien, Nguyen T. M.; Huyen, Nguyen T.; Han, Kiok; Chen, Xiang-Bai; Cheong, S. W.; Lee, D.; Noh, T. W.; Sung, N. H.; Cho, B. K.; Yang, In-Sang

    2014-03-01

    Results of Raman studies of magnetic phase transitions of hexagonal LuMnO3 single crystal and HoMnO3 thin films are compared directly with the results of magnetic measurements. Our results show that the temperature dependent Raman study of magnon scattering provides a simple and accurate method for investigating magnetic phase transitions, especially in HoMnO3 thin films. In single crystal, our optical method provides results as good as magnetization measurements.

  20. Using appreciative inquiry during care transitions: an exploratory study.

    Science.gov (United States)

    Scala, Elizabeth; Costa, Linda L

    2014-01-01

    The purpose of the study was to evaluate the effectiveness of a transitional care coaching intervention offered to chronically ill medical patients during the transition from hospital to home. This 2-arm randomized pilot study uses a coaching framework based on appreciative inquiry theory. This article reviews the appreciative inquiry literature and identifies the characteristics of patients who participated in appreciative inquiry coaching. Lessons learned are summarized, and suggestions for future research are offered.

  1. Observational studies of transiting extrasolar planets (invited review)

    CERN Document Server

    Southworth, John

    2014-01-01

    The study of transiting extrasolar planets is only 15 years old, but has matured into a rich area of research. I review the observational aspects of this work, concentrating on the discovery of transits, the characterisation of planets from photometry and spectroscopy, the Homogeneous Studies project, starspots, orbital obliquities, and the atmospheric properties of the known planets. I begin with historical context and conclude with a glance to a future of TESS, CHEOPS, Gaia and PLATO.

  2. Transition of surface energy budget in the Gobi Desert between spring and summer seasons

    Science.gov (United States)

    Smith, Eric A.; Reiter, Elmar R.; Gao, Youxi

    1986-01-01

    The surface energetics of the southwest Gobi Desert, including the temporal variations and diurnally averaged properties of the surface energy budget components, was investigated. The field program was conducted during the spring and summer of 1984, with the measurement system designed to monitor radiative exchange, heat/moisture storage in the soil, and sensible and latent heat exhange between the ground and the atmosphere. Results of the analysis reveal a seasonal transition feature not expected of a midlatitude desert. Namely, the differences in both surface radiation exchange and the distibution of sensible and latent heat transfer arise within a radiatively forced environment that barely deviates from spring to summer in terms of available solar energy at the surface. Both similarities and differences in the spring and summer surface energy budgets arise from differences imparted to the system by an increase in the summertime atmospheric moisture content. Changes in the near-surface mixing ratio are shown to alter the effectiveness of the desert surface in absorbing radiative energy and redistibuting it to the lower atmosphere through sensible and latent heat exchange.

  3. Spatially resolved surface valence gradient and structural transformation of lithium transition metal oxides in lithium-ion batteries.

    Science.gov (United States)

    Liu, Hanshuo; Bugnet, Matthieu; Tessaro, Matteo Z; Harris, Kristopher J; Dunham, Mark J R; Jiang, Meng; Goward, Gillian R; Botton, Gianluigi A

    2016-10-26

    Layered lithium transition metal oxides are one of the most important types of cathode materials in lithium-ion batteries (LIBs) that possess high capacity and relatively low cost. Nevertheless, these layered cathode materials suffer structural changes during electrochemical cycling that could adversely affect the battery performance. Clear explanations of the cathode degradation process and its initiation, however, are still under debate and not yet fully understood. We herein systematically investigate the chemical evolution and structural transformation of the LiNixMnyCo1-x-yO2 (NMC) cathode material in order to understand the battery performance deterioration driven by the cathode degradation upon cycling. Using high-resolution electron energy loss spectroscopy (HR-EELS) we clarify the role of transition metals in the charge compensation mechanism, particularly the controversial Ni(2+) (active) and Co(3+) (stable) ions, at different states-of-charge (SOC) under 4.6 V operation voltage. The cathode evolution is studied in detail from the first-charge to long-term cycling using complementary diagnostic tools. With the bulk sensitive (7)Li nuclear magnetic resonance (NMR) measurements, we show that the local ordering of transition metal and Li layers (R3[combining macron]m structure) is well retained in the bulk material upon cycling. In complement to the bulk measurements, we locally probe the valence state distribution of cations and the surface structure of NMC particles using EELS and scanning transmission electron microscopy (STEM). The results reveal that the surface evolution of NMC is initiated in the first-charging step with a surface reduction layer formed at the particle surface. The NMC surface undergoes phase transformation from the layered structure to a poor electronic and ionic conducting transition-metal oxide rock-salt phase (R3[combining macron]m → Fm3[combining macron]m), accompanied by irreversible lithium and oxygen loss. In addition to the

  4. Tile Surface Thermocouple Measurement Challenges from the Orbiter Boundary Layer Transition Flight Experiment

    Science.gov (United States)

    Campbell, Charles H.; Berger, Karen; Anderson, Brian

    2012-01-01

    Hypersonic entry flight testing motivated by efforts seeking to characterize boundary layer transition on the Space Shuttle Orbiters have identified challenges in our ability to acquire high quality quantitative surface temperature measurements versus time. Five missions near the end of the Space Shuttle Program implemented a tile surface protuberance as a boundary layer trip together with tile surface thermocouples to capture temperature measurements during entry. Similar engineering implementations of these measurements on Discovery and Endeavor demonstrated unexpected measurement voltage response during the high heating portion of the entry trajectory. An assessment has been performed to characterize possible causes of the issues experienced during STS-119, STS-128, STS-131, STS-133 and STS-134 as well as similar issues encountered during other orbiter entries.

  5. Pressure controlled transition into a self-induced topological superconducting surface state

    KAUST Repository

    Zhu, Zhiyong

    2014-02-07

    Ab-initio calculations show a pressure induced trivial-nontrivial-trivial topological phase transition in the normal state of 1T-TiSe2. The pressure range in which the nontrivial phase emerges overlaps with that of the superconducting ground state. Thus, topological superconductivity can be induced in protected surface states by the proximity effect of superconducting bulk states. This kind of self-induced topological surface superconductivity is promising for a realization of Majorana fermions due to the absence of lattice and chemical potential mismatches. For appropriate electron doping, the formation of the topological superconducting surface state in 1T-TiSe 2 becomes accessible to experiments as it can be controlled by pressure.

  6. Glass-to-Rubber Transition of Polymer Thin Films and Their Surface Dynamical Properties

    Institute of Scientific and Technical Information of China (English)

    X.P.Wang; H.F.Zhang; Xudong Xiao; Ophelia K.C.Tsui

    2000-01-01

    @@ Glass-to-rubber transition temperature, Tg' of polystyrene(PS) (Mw=500K, Mw/Mn=1.03)thin films (thickness, d= 100 to 2000 A) deposited on Si with native oxide was determined by variable angle spectroscopic ellipsometry(VASE. We observed that the Tg of the polymer films decreased monotonically as the film thickness was decreased. It had previously been proposed that this was due to a highly mobile surface rubbery layer that existed even well below Tg' We used atomic force microscopic(AFM)adhesion measurement as a direct probe to investigate the surface dynamical properties of the PS samples and a thin film ofpoly(tert-butyl acrylate) (PtBA) (Mw= 148K, Mw/Mn=17, and Tg bullk=50℃). By comparing the AFM results and those obtained from shear modulus measurements of a bulk sample, we found no enhancement in the molecular relaxation at the free surface of these samples.

  7. The effect of surface and interface on Neel transition temperature of low-dimensional antiferromagnetic materials

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Wen; Zhou, Zhaofeng, E-mail: zfzhou@xtu.edu.cn; Zhong, Yuan; Zhang, Ting; Huang, Yongli [Key Laboratory of Low-Dimensional Materials and Application Technologies(Ministry of Education)Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Sun, Changqing [NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

    2015-11-15

    Incorporating the bond order-length-strength (BOLS) notion with the Ising premise, we have modeled the size dependence of the Neel transition temperature (T{sub N}) of antiferromagnetic nanomaterials. Reproduction of the size trends reveals that surface atomic undercoordination induces bond contraction, and interfacial hetero-coordination induces bond nature alteration. Both surface and interface of nanomaterials modulate the T{sub N} by adjusting the atomic cohesive energy. The T{sub N} is related to the atomic cohesive/exchange energy that is lowered by the coordination number (CN) imperfection of the undercoordinated atoms near the surface and altered by the changed bond nature of epitaxial interface. A numerical match between predictions and measurements reveals that the T{sub N} of antiferromagnetic nanomaterials declines with reduced size and increases with both the strengthening of heterogeneous bond and the increase of the bond number.

  8. The effect of surface and interface on Neel transition temperature of low-dimensional antiferromagnetic materials

    Directory of Open Access Journals (Sweden)

    Wen Zhang

    2015-11-01

    Full Text Available Incorporating the bond order-length-strength (BOLS notion with the Ising premise, we have modeled the size dependence of the Neel transition temperature (TN of antiferromagnetic nanomaterials. Reproduction of the size trends reveals that surface atomic undercoordination induces bond contraction, and interfacial hetero-coordination induces bond nature alteration. Both surface and interface of nanomaterials modulate the TN by adjusting the atomic cohesive energy. The TN is related to the atomic cohesive/exchange energy that is lowered by the coordination number (CN imperfection of the undercoordinated atoms near the surface and altered by the changed bond nature of epitaxial interface. A numerical match between predictions and measurements reveals that the TN of antiferromagnetic nanomaterials declines with reduced size and increases with both the strengthening of heterogeneous bond and the increase of the bond number.

  9. The effect of surface and interface on Neel transition temperature of low-dimensional antiferromagnetic materials

    Science.gov (United States)

    Zhang, Wen; Zhou, Zhaofeng; Zhong, Yuan; Zhang, Ting; Huang, Yongli; Sun, Changqing

    2015-11-01

    Incorporating the bond order-length-strength (BOLS) notion with the Ising premise, we have modeled the size dependence of the Neel transition temperature (TN) of antiferromagnetic nanomaterials. Reproduction of the size trends reveals that surface atomic undercoordination induces bond contraction, and interfacial hetero-coordination induces bond nature alteration. Both surface and interface of nanomaterials modulate the TN by adjusting the atomic cohesive energy. The TN is related to the atomic cohesive/exchange energy that is lowered by the coordination number (CN) imperfection of the undercoordinated atoms near the surface and altered by the changed bond nature of epitaxial interface. A numerical match between predictions and measurements reveals that the TN of antiferromagnetic nanomaterials declines with reduced size and increases with both the strengthening of heterogeneous bond and the increase of the bond number.

  10. Polarization effects and work function differences for transition metal surfaces: A perturbation LCAO MO approach

    Science.gov (United States)

    Shustorovich, Evgeny

    1981-05-01

    An analytical LCAO MO perturbation model has been developed for treating the polarization p-d contributions to the internal surface dipole moments of transition metal surfaces. The results are applied for treating changes in work functions (Ø) under chemisorption. The main conclusions are as follows. (1) Chemisorption of electropositive A (such as alkali metals) will always decrease Ø on all surfaces. (2) Chemisorption of electronegative A (such as H or halogens) can result in either increase or decrease in Ø depending on the nature of A and M. The smallest differences in A vs. M electronegativity are most likely to produce the paradoxical change ΔØ<0. The results obtained agree with experiment.

  11. Interplay of radiative and nonradiative transitions in surface hopping with radiation-molecule interactions

    Energy Technology Data Exchange (ETDEWEB)

    Bajo, Juan José [Departamento de Química-Física I, Universidad Complutense de Madrid, 28040 Madrid (Spain); Granucci, Giovanni, E-mail: giovanni.granucci@unipi.it; Persico, Maurizio [Università di Pisa, Dipartimento di Chimica e Chimica Industriale, via Risorgimento 35, 56126 Pisa (Italy)

    2014-01-28

    We implemented a method for the treatment of field induced transitions in trajectory surface hopping simulations, in the framework of the local diabatization scheme, especially suited for on-the-fly dynamics. The method is applied to a simple one-dimensional model with an avoided crossing and compared with quantum wavepacket dynamics. The results show the importance of introducing a proper decoherence correction to surface hopping, in order to obtain meaningful results. Also the energy conservation policy of standard surface hopping must be revised: in fact, the quantum wavepacket energetics is well reproduced if energy absorption/emission is allowed for in the hops determined by radiation-molecule coupling. To our knowledge, this is the first time the issues of decoherence and energy conservation have been analyzed in depth to devise a mixed quantum-classical method for dynamics with molecule-field interactions.

  12. Surfactant-modified diffusion on transition-metal surfaces (reprinted with the addition of the appendices)

    Energy Technology Data Exchange (ETDEWEB)

    FEIBELMAN,PETER J.; KELLOGG,GARY LEE

    2000-03-01

    Wanting to convert surface impurities from a nuisance to a systematically applicable nano-fabrication tool, the authors have sought to understand how such impurities affect self-diffusion on transition-metal surfaces. Their field-ion microscope experiments reveal that in the presence of surface hydrogen, self-diffusion on Rh(100) is promoted, while on Pt(100), not only is it inhibited, but its mechanism changes. First-principles calculations aimed at learning how oxygen fosters perfect layerwise growth on a growing Pt(111) crystal contradict the idea in the literature that it does so by directly promoting transport over Pt island boundaries. The discovery that its real effect is to burn off adventitious adsorbed carbon monoxide demonstrates the predictive value of state-of-the-art calculation methods.

  13. Surface structure determinations of crystalline ionic thin films grown on transition metal single crystal surfaces by low energy electron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    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.

  14. Study of the Transition Flow Regime using Monte Carlo Methods

    Science.gov (United States)

    Hassan, H. A.

    1999-01-01

    This NASA Cooperative Agreement presents a study of the Transition Flow Regime Using Monte Carlo Methods. The topics included in this final report are: 1) New Direct Simulation Monte Carlo (DSMC) procedures; 2) The DS3W and DS2A Programs; 3) Papers presented; 4) Miscellaneous Applications and Program Modifications; 5) Solution of Transitional Wake Flows at Mach 10; and 6) Turbulence Modeling of Shock-Dominated Fows with a k-Enstrophy Formulation.

  15. Ultrathin metasurface with topological transition for manipulating spoof surface plasmon polaritons

    CERN Document Server

    Yang, Yihao; Jing, Liqiao; Shao, Zheping; Koschny, Thomas; Soukoulis, Costas M; Chen, Hongsheng

    2016-01-01

    Metasurfaces, with intrinsically planar nature and subwavelength thickness, provide us unconventional methodologies to not only mold the flow of propagating waves but also manipulate near-field waves. Plasmonic metasurfaces with topological transition for controlling surface plasmon polaritons (SPPs) recently have been experimentally demonstrated, which, however, are limited to optical frequencies. In this work, we proposed and experimentally characterized an ultrathin metasurface with the topological transition for manipulating spoof SPPs at low frequency. We demonstrated rich interesting phenomena based on this metasurface, including frequency-dependent spatial localization, non-diffraction propagation, negative refraction, and dispersion-dependent spin-momentum locking of spoof SPPs. Comparing with traditional three-dimensional metamaterials, our metasurface exhibits low propagation loss and compatibility with the photonic integrated circuit, which may find plenty of applications in spatial multiplexers, f...

  16. Phase transition of a symmetric diblock copolymer induced by nanorods with different surface chemistry

    Science.gov (United States)

    Guo, Yu-qi; Pan, Jun-xing; Sun, Min-na; Zhang, Jin-jun

    2017-01-01

    We investigate the phase transition of a symmetric diblock copolymer induced by nanorods with different surface chemistry. The results demonstrate that the system occurs the phase transition from a disordered structure to ordered parallel lamellae and then to the tilted layered structure as the number of rods increases. The dynamic evolution of the domain size and the order parameter of the microstructure are also examined. Furthermore, the influence of rod property, rod-phase interaction, rod-rod interaction, rod length, and polymerization degree on the behavior of the polymer system is also investigated systematically. Moreover, longer amphiphilic nanorods tend to make the polymer system form the hexagonal structure. It transforms into a perpendicular lamellar structure as the polymerization degree increases. Our simulations provide an efficient method for determining how to obtain the ordered structure on the nanometer scales and design the functional materials with optical, electronic, and magnetic properties.

  17. STUDIES ON THE KINETICS OF PHASE TRANSITIONS OF A MAIN CHAIN THERMOTROPIC POLYESTER

    Institute of Scientific and Technical Information of China (English)

    LIU Xiaoping; HU Shiru; SHI Lianghe; XU Mao

    1989-01-01

    The kinetics of phase transitions including a transition between mesophases were studied for a main-chain thermotropic polyester by means of DSC and depolarizing transmittance techniques. The isothermal process of these transitions was found to be described by the Avrami equation to high conversions. The Avrami exponents n are about 2.4, 5.3 and 2.2 for liquid crystallization, transition between mesophases and crystallization from mesophase respectively. The liquid crystallization from isotropic liquid phase occurs at very low undercoolings with high transformation rate. This behavior is explained as the results of the smaller value of the surface free energy for mesophase than that for crystallites which is evidenced by the very weak temperature dependence of liquid crystallization rate.

  18. Laser surface processing and model studies

    CERN Document Server

    Yilbas, Bekir Sami

    2013-01-01

    This book introduces model studies associated with laser surface processing such as conduction limited heating, surface re-melting, Marangoni flow and its effects on the temperature field, re-melting of multi-layered surfaces, laser shock processing, and practical applications. The book provides insight into the physical processes involved with laser surface heating and phase change in laser irradiated region. It is written for engineers and researchers working on laser surface engineering.

  19. The impact of surface geometry, cavitation, and condensation on wetting transitions: posts and reentrant structures

    Science.gov (United States)

    Panter, J. R.; Kusumaatmaja, H.

    2017-03-01

    The fundamental impacts of surface geometry on the stability of wetting states, and the transitions between them are elucidated for square posts and reentrant structures in three dimensions. We identify three principal outcomes of particular importance for future surface design of liquid-repellent surfaces. Firstly, we demonstrate and quantify how capillary condensation and vapour cavitation affect wetting state stabilities. At high contact angles, cavitation is enhanced about wide, closely-spaced square posts, leading to the existence of suspended states without an associated collapsed state. At low contact angles, narrow reentrant pillars suppress condensation and enable the suspension of even highly wetting liquids. Secondly, two distinct collapse mechanisms are observed for 3D reentrant geometries, base contact and pillar contact, which are operative at different pillar heights. As well as morphological differences in the interface of the penetrating liquid, each mechanism is affected differently by changes in the contact angle with the solid. Finally, for highly-wetting liquids, condensates are shown to critically modify the transition pathways in both the base contact and pillar contact modes.

  20. RN to FNP: a qualitative study of role transition.

    Science.gov (United States)

    Heitz, Laura J; Steiner, Susan H; Burman, Mary E

    2004-09-01

    Registered nurses who return to school in a nurse practitioner program undergo role transition throughout the educational process and into the postgraduate period. This study examined the role transition that occurs in family nurse practitioner (FNP) students. A descriptive, qualitative design was used with in-depth telephone interviews of 9 female FNPs who had recently graduated. A conceptual model was generated that described the role transition from RN to FNP. Two phases of role transition occurred and were depicted by the central categories that emerged: extrinsic obstacles, intrinsic obstacles, turbulence, positive extrinsic forces, positive intrinsic forces, and role development. Although the central categories were found to be the same in Phase I and Phase II, the defining characteristics differed. This study has implications for FNPs, students, and educators regarding role transition. It presents new findings not identified in prior research: personal commitments and sacrifices were identified as specific obstacles encountered during the educational process, and differences were found between inexperienced and experienced RNs in relation to the FNP role transition during the educational period.

  1. Capacitor film surface assessment studies

    Science.gov (United States)

    Galperin, I.; White, W.

    1985-02-01

    In the present investigation of the optical surface of the three widely used, biaxially oriented capacitor films, polypropylene, polyvinylidene fluoride, and polyester, with attention to film surface defects and thickness variation, the defects and their rate of occurrence proved traceable in terms of polymer structure, chemical grouping, and fabrication processing. Film thickness variation was small, yet differed for each film type. Film breakdown voltages have been determined, and alternative causes for the voltage values obtained are proposed. A reciprocal relation is noted between the film breakdown voltage and the dielectric constant.

  2. Sticky water surfaces: Helix-coil transitions suppressed in a cell-penetrating peptide at the air-water interface

    Science.gov (United States)

    Schach, Denise; Globisch, Christoph; Roeters, Steven J.; Woutersen, Sander; Fuchs, Adrian; Weiss, Clemens K.; Backus, Ellen H. G.; Landfester, Katharina; Bonn, Mischa; Peter, Christine; Weidner, Tobias

    2014-12-01

    GALA is a 30 amino acid synthetic peptide consisting of a Glu-Ala-Leu-Ala repeat and is known to undergo a reversible structural transition from a disordered to an α-helical structure when changing the pH from basic to acidic values. In its helical state GALA can insert into and disintegrate lipid membranes. This effect has generated much interest in GALA as a candidate for pH triggered, targeted drug delivery. GALA also serves as a well-defined model system to understand cell penetration mechanisms and protein folding triggered by external stimuli. Structural transitions of GALA in solution have been studied extensively. However, cell penetration is an interfacial effect and potential biomedical applications of GALA would involve a variety of surfaces, e.g., nanoparticles, lipid membranes, tubing, and liquid-gas interfaces. Despite the apparent importance of interfaces in the functioning of GALA, the effect of surfaces on the reversible folding of GALA has not yet been studied. Here, we use sum frequency generation vibrational spectroscopy (SFG) to probe the structural response of GALA at the air-water interface and IR spectroscopy to follow GALA folding in bulk solution. We combine the SFG data with molecular dynamics simulations to obtain a molecular-level picture of the interaction of GALA with the air-water interface. Surprisingly, while the fully reversible structural transition was observed in solution, at the water-air interface, a large fraction of the GALA population remained helical at high pH. This "stickiness" of the air-water interface can be explained by the stabilizing interactions of hydrophobic leucine and alanine side chains with the water surface.

  3. Optically excited structural transition in atomic wires on surfaces at the quantum limit

    Science.gov (United States)

    Frigge, T.; Hafke, B.; Witte, T.; Krenzer, B.; Streubühr, C.; Samad Syed, A.; Mikšić Trontl, V.; Avigo, I.; Zhou, P.; Ligges, M.; von der Linde, D.; Bovensiepen, U.; Horn-von Hoegen, M.; Wippermann, S.; Lücke, A.; Sanna, S.; Gerstmann, U.; Schmidt, W. G.

    2017-03-01

    Transient control over the atomic potential-energy landscapes of solids could lead to new states of matter and to quantum control of nuclear motion on the timescale of lattice vibrations. Recently developed ultrafast time-resolved diffraction techniques combine ultrafast temporal manipulation with atomic-scale spatial resolution and femtosecond temporal resolution. These advances have enabled investigations of photo-induced structural changes in bulk solids that often occur on timescales as short as a few hundred femtoseconds. In contrast, experiments at surfaces and on single atomic layers such as graphene report timescales of structural changes that are orders of magnitude longer. This raises the question of whether the structural response of low-dimensional materials to femtosecond laser excitation is, in general, limited. Here we show that a photo-induced transition from the low- to high-symmetry state of a charge density wave in atomic indium (In) wires supported by a silicon (Si) surface takes place within 350 femtoseconds. The optical excitation breaks and creates In-In bonds, leading to the non-thermal excitation of soft phonon modes, and drives the structural transition in the limit of critically damped nuclear motion through coupling of these soft phonon modes to a manifold of surface and interface phonons that arise from the symmetry breaking at the silicon surface. This finding demonstrates that carefully tuned electronic excitations can create non-equilibrium potential energy surfaces that drive structural dynamics at interfaces in the quantum limit (that is, in a regime in which the nuclear motion is directed and deterministic). This technique could potentially be used to tune the dynamic response of a solid to optical excitation, and has widespread potential application, for example in ultrafast detectors.

  4. Optically excited structural transition in atomic wires on surfaces at the quantum limit.

    Science.gov (United States)

    Frigge, T; Hafke, B; Witte, T; Krenzer, B; Streubühr, C; Samad Syed, A; Mikšić Trontl, V; Avigo, I; Zhou, P; Ligges, M; von der Linde, D; Bovensiepen, U; Horn-von Hoegen, M; Wippermann, S; Lücke, A; Sanna, S; Gerstmann, U; Schmidt, W G

    2017-03-29

    Transient control over the atomic potential-energy landscapes of solids could lead to new states of matter and to quantum control of nuclear motion on the timescale of lattice vibrations. Recently developed ultrafast time-resolved diffraction techniques combine ultrafast temporal manipulation with atomic-scale spatial resolution and femtosecond temporal resolution. These advances have enabled investigations of photo-induced structural changes in bulk solids that often occur on timescales as short as a few hundred femtoseconds. In contrast, experiments at surfaces and on single atomic layers such as graphene report timescales of structural changes that are orders of magnitude longer. This raises the question of whether the structural response of low-dimensional materials to femtosecond laser excitation is, in general, limited. Here we show that a photo-induced transition from the low- to high-symmetry state of a charge density wave in atomic indium (In) wires supported by a silicon (Si) surface takes place within 350 femtoseconds. The optical excitation breaks and creates In-In bonds, leading to the non-thermal excitation of soft phonon modes, and drives the structural transition in the limit of critically damped nuclear motion through coupling of these soft phonon modes to a manifold of surface and interface phonons that arise from the symmetry breaking at the silicon surface. This finding demonstrates that carefully tuned electronic excitations can create non-equilibrium potential energy surfaces that drive structural dynamics at interfaces in the quantum limit (that is, in a regime in which the nuclear motion is directed and deterministic). This technique could potentially be used to tune the dynamic response of a solid to optical excitation, and has widespread potential application, for example in ultrafast detectors.

  5. Calorimetric and neutron diffraction studies on transitions of water confined in nanoporous copper rubeanate.

    Science.gov (United States)

    Yamada, Takeshi; Yonamine, Ryo; Yamada, Teppei; Kitagawa, Hiroshi; Yamamuro, Osamu

    2010-07-01

    Copper rubeanate (H(2)C(2)N(2)S(2)Cu) has a nanoporous structure and exhibits high proton conductivity with adsorbing water inside the pores. We have studied the phase behavior and structure of the water confined in copper rubeanate hydrates (H(2)C(2)N(2)S(2)Cu.nH(2)O, n = 0, 2.1, 3.7) by adiabatic calorimetry and neutron powder diffraction. In the hydrate samples, a glass transition and a first-order transition appeared around 150 and 260 K, respectively. The transition entropy was similar to the entropy of fusion of bulk water, indicating that the adsorbed water is disordered above the transition temperature, like bulk water, and ordered below 150 K, like bulk ice. The neutron diffraction data demonstrated that both dry and hydrated copper rubeanates have amorphous structures over the temperature range 100-340 K. The analyses on the diffraction peak owing to the adsorbed water revealed that the transition at 260 K is a liquid-liquid transition due to the condensation of water on the surface of the pores, and the condensed water molecules are gradually ordered below 260 K and frozen-in at the glass transition around 150 K.

  6. MORPHOLOGICAL AND KINETIC STUDIES OF PHASE TRANSITIONS OF A SIDE-CHAIN LIQUID CRYSTALLINE POLYMER

    Institute of Scientific and Technical Information of China (English)

    Chi-bing Tan; Shu-fan Zhang; Mao Xu

    1999-01-01

    The morphological changes of a side-chain liquid-crystalline polymethacrylate during isotropization and liquid-crystallization transitions were studied by means of polarizing microscopy. These transitions were found to be composed of the initiation of a new phase at local places of the old phase matrix and the growth of the new phase domains. The kinetics of the liquid-crystallization of the polymer from an isotropic melt to a smectic mesophase was also investigated. The isothermal process of the transition can be described by the Avrami equation. The values of the Avrami exponent were found to be around 2.6. which is lower than the value usually obtained for crystallization transition of polymers, but larger than that reported for liquid-crystallization transition of main-chain polymers. These results may indicate the difference in growth geometry of new phase during transition between crystallization and liquid-crystallization in general and between liquid-crystallization of main-chain and side-chain polymers. It was found that the liquidcrystallization of the used side-chain polymethacrylate may occur at small undercoolings with high transformation rate similar to that of main-chain polymers and small-molecule liquid crystals, while the crystallization of polymers can only proceed at large undercoolings. These phenomena can be explained by the idea that the surface free energy of nucleus during liquid-crystallization transition is less than that for crystallization, and evidence was obtained from analysis of the temperature dependence of the transformation rate.

  7. Temperature-Dependent Surface States and Transitions of Si(111)-7x7.

    Science.gov (United States)

    1984-09-01

    TRANSTONS OF Si(Il1)-7x7 by J. E. Demuth, B. N. J. Persson and A. J. Scheil-Sorokin Prepared for Publication in Physical Review Letters IBM T. J. Watson...NUMBER 24 PHYSICAL REVIEW LETTERS 12 DEiEMiER 1983 Temperature-Dependent Surface States and Transitions of Si(11l)-7x7 J. E. Demuth, B. N. J. Persson...8217 ’ " " " .. . .; " ’ " ’ " " " " "h " - -’ ; - ’ . . ": - - VOLUME 51, NUMBER 24 PHYSICAL REVIEW LETTERS 12

  8. Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces

    DEFF Research Database (Denmark)

    Abild-Pedersen, Frank; Greeley, Jeffrey Philip; Studt, Felix

    2007-01-01

    with the adsorption energy of the central, C, N, O, or S atom, the scaling constant depending only on x. A model is proposed to understand this behavior. The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions.......Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately...

  9. Vietnamese Students' Transitions in Study Abroad Programs

    Science.gov (United States)

    Nguyen, My Linh Thi

    2012-01-01

    Vietnam is at a pivotal point in positioning itself within the global economy. As organisations and government agendas are pushing for a more skilled workforce, it is evident that Vietnam has to deal with the implications for the changing educational landscape. This article presents a review of the literature related to study abroad, looking at…

  10. LEED STUDY OF NAXWO3 TUNGSTEN BRONZE - STRUCTURAL RELAXATION OF A PEROVSKITE SURFACE

    NARCIS (Netherlands)

    PEACOR, SD; HIBMA, T

    1993-01-01

    We have performed a low energy electron diffraction study of the sodium tungsten bronze, NaxWO3, x = 0.8, surface. Temperature dependent changes of both polished and cleaved surfaces indicate structural phase transitions of the surface structure, and reflect the general trend in structural phase tra

  11. Monte Carlo simulations on atropisomerism of thienotriazolodiazepines applicable to slow transition phenomena using potential energy surfaces by ab initio molecular orbital calculations.

    Science.gov (United States)

    Morikami, Kenji; Itezono, Yoshiko; Nishimoto, Masahiro; Ohta, Masateru

    2014-01-01

    Compounds with a medium-sized flexible ring often show atropisomerism that is caused by the high-energy barriers between long-lived conformers that can be isolated and often have different biological properties to each other. In this study, the frequency of the transition between the two stable conformers, aS and aR, of thienotriazolodiazepine compounds with flexible 7-membered rings was estimated computationally by Monte Carlo (MC) simulations and validated experimentally by NMR experiments. To estimate the energy barriers for transitions as precisely as possible, the potential energy (PE) surfaces used in the MC simulations were calculated by molecular orbital (MO) methods. To accomplish the MC simulations with the MO-based PE surfaces in a practical central processing unit (CPU) time, the MO-based PE of each conformer was pre-calculated and stored before the MC simulations, and then only referred to during the MC simulations. The activation energies for transitions calculated by the MC simulations agreed well with the experimental ΔG determined by the NMR experiments. The analysis of the transition trajectories of the MC simulations revealed that the transition occurred not only through the transition states, but also through many different transition paths. Our computational methods gave us quantitative estimates of atropisomerism of the thienotriazolodiazepine compounds in a practical period of time, and the method could be applicable for other slow-dynamics phenomena that cannot be investigated by other atomistic simulations.

  12. Evolution of karst conduit networks in transition from pressurised flow to free surface flow

    Science.gov (United States)

    Perne, M.; Covington, M. D.; Gabrovšek, F.

    2014-06-01

    We present a novel modelling approach to study the evolution of conduit networks in soluble rocks. Unlike the models presented so far, the model allows a transition from pressurised (pipe) flow to a free surface (open channel) flow in evolving discrete conduit networks. It calculates flow, solute transport and dissolutional enlargement within each time step and steps through time until a stable flow pattern establishes. The flow in each time step is calculated by calling the EPA Storm Water Management Model (EPA SWMM), which efficiently solves the 1-D Saint Venant equations in a network of conduits. We present several cases with low dip and sub-vertical networks to demonstrate mechanisms of flow pathway selection. In low dip models the inputs were randomly distributed to several junctions. The evolution of pathways progresses upstream: initially pathways linking outlets to the closest inputs evolve fastest because the gradient along these pathways is largest. When a pathway efficiently drains the available recharge, the head drop along the pathway attracts flow from the neighbouring upstream junctions and new connecting pathways evolve. The mechanism progresses from the output boundary inwards until all inputs are connected to the stable flow system. In the pressurised phase, each junction is drained by at least one conduit, but only one conduit remains active in the vadose phase. The selection depends on the initial geometry of a junction, initial distribution of diameters, the evolution in a pressurised regime, and on the dip of the conduits, which plays an important role in vadose entrenchment. In high dip networks, the vadose zone propagates downwards and inwards from the rim of the massif. When a network with randomly distributed initial diameters is supplied with concentrated recharge from the adjacent area, the sink point regresses up upstream along junctions connected to the prominent pathways. Large conductive structures provide deep penetration of high

  13. Evolution of karst conduit networks in transition from pressurised flow to free surface flow

    Directory of Open Access Journals (Sweden)

    M. Perne

    2014-06-01

    Full Text Available We present a novel modelling approach to study the evolution of conduit networks in soluble rocks. Unlike the models presented so far, the model allows a transition from pressurised (pipe flow to a free surface (open channel flow in evolving discrete conduit networks. It calculates flow, solute transport and dissolutional enlargement within each time step and steps through time until a stable flow pattern establishes. The flow in each time step is calculated by calling the EPA Storm Water Management Model (EPA SWMM, which efficiently solves the 1-D Saint Venant equations in a network of conduits. We present several cases with low dip and sub-vertical networks to demonstrate mechanisms of flow pathway selection. In low dip models the inputs were randomly distributed to several junctions. The evolution of pathways progresses upstream: initially pathways linking outlets to the closest inputs evolve fastest because the gradient along these pathways is largest. When a pathway efficiently drains the available recharge, the head drop along the pathway attracts flow from the neighbouring upstream junctions and new connecting pathways evolve. The mechanism progresses from the output boundary inwards until all inputs are connected to the stable flow system. In the pressurised phase, each junction is drained by at least one conduit, but only one conduit remains active in the vadose phase. The selection depends on the initial geometry of a junction, initial distribution of diameters, the evolution in a pressurised regime, and on the dip of the conduits, which plays an important role in vadose entrenchment. In high dip networks, the vadose zone propagates downwards and inwards from the rim of the massif. When a network with randomly distributed initial diameters is supplied with concentrated recharge from the adjacent area, the sink point regresses up upstream along junctions connected to the prominent pathways. Large conductive structures provide deep

  14. Partial and complete reduction of O2 by hydrogen on transition metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ford, Denise [University of Wisconsin, Madison; Nilekar, Anand Udaykumar [University of Wisconsin, Madison; Xu, Ye [ORNL; Mavrikakis, Manos [University of Wisconsin, Madison

    2010-01-01

    The metal-catalyzed reduction of di-oxygen (O{sub 2}) by hydrogen is at the heart of direct synthesis of hydrogen peroxide (HOOH) and power generation by proton exchange membrane fuel cells. Despite its apparent simplicity, how the reaction proceeds on different metals is not yet well understood. We present a systematic study of O{sub 2} reduction on the (111) facets of eight transition metals (Rh, Ir, Ni, Pd, Pt, Cu, Ag, and Au) based on periodic density functional theory (DFT-GGA) calculations. Analysis of ten surface elementary reaction steps suggests three selectivity regimes as a function of the binding energy of atomic oxygen (BEO), delineated by the opposite demands to catalyze O-O bond scission and O-H bond formation: The dissociative adsorption of O{sub 2} prevails on Ni, Rh, Ir, and Cu; the complete reduction to water via associative (peroxyl, peroxide, and aquoxyl) mechanisms prevails on Pd, Pt, and Ag; and HOOH formation prevails on Au. The reducing power of hydrogen is decreased electrochemically by increasing the electrode potential. This hinders the hydrogenation of oxygen species and shifts the optimal selectivity for water to less reactive metals. Our results point to the important role of the intrinsic reactivity of metals in the selectivity of O{sub 2} reduction, provide a unified basis for understanding the metal-catalyzed reduction of O{sub 2} to H{sub 2}O and HOOH, and offer useful insights for identifying new catalysts for desired oxygen reduction products.

  15. Conformational transitions of a confined lattice protein: A Wang-Landau study

    Science.gov (United States)

    Pattanasiri, Busara; Li, Ying Wai; Landau, David P.; Wüst, Thomas; Triampo, Wannapong

    2012-12-01

    We use Wang-Landau sampling with suitable Monte Carlo trial moves to study a hydrophobic-polar (HP) lattice protein confined between two parallel, attractive walls. The density of states is determined iteratively by a random walk in energy space. Thermodynamic and structural properties, such as specific heat, number of surface contacts and number of H-H monomer pairs, are then calculated. When the surface attraction is comparable to the internal attraction among the hydrophobic monomers in the chain, two conformational “transitions”, adsorption at higher temperature and collapse at lower temperature, have been analyzed based on these properties. This transition behavior depends on the variation of surface separation.

  16. A MATLAB GUI to study Ising model phase transition

    Science.gov (United States)

    Thornton, Curtislee; Datta, Trinanjan

    We have created a MATLAB based graphical user interface (GUI) that simulates the single spin flip Metropolis Monte Carlo algorithm. The GUI has the capability to study temperature and external magnetic field dependence of magnetization, susceptibility, and equilibration behavior of the nearest-neighbor square lattice Ising model. Since the Ising model is a canonical system to study phase transition, the GUI can be used both for teaching and research purposes. The presence of a Monte Carlo code in a GUI format allows easy visualization of the simulation in real time and provides an attractive way to teach the concept of thermal phase transition and critical phenomena. We will also discuss the GUI implementation to study phase transition in a classical spin ice model on the pyrochlore lattice.

  17. Doubly Reentrant Cavities Prevent Catastrophic Wetting Transitions on Intrinsically Wetting Surfaces

    KAUST Repository

    Domingues, Eddy

    2017-06-05

    Omniphobic surfaces, i.e. which repel all known liquids, have proven of value in applications ranging from membrane distillation to underwater drag reduction. A limitation of currently employed omniphobic surfaces is that they rely on perfluorinated coatings, increasing cost and environmental impact, and preventing applications in harsh environments. There is, thus, a keen interest in rendering conventional materials, such as plastics, omniphobic by micro/nano-texturing rather than via chemical make-up, with notable success having been achieved for silica surfaces with doubly reentrant micropillars. However, we found a critical limitation of microtextures comprising of pillars that they undergo catastrophic wetting transitions (apparent contact angles, θr → 0° from θr > 90°) in the presence of localized physical damages/defects or on immersion in wetting liquids. In response, a doubly reentrant cavity microtexture is introduced, which can prevent catastrophic wetting transitions in the presence of localized structural damage/defects or on immersion in wetting liquids. Remarkably, our silica surfaces with doubly reentrant cavities could exhibited apparent contact angles, θr ≈ 135° for mineral oil, where the intrinsic contact angle, θo ≈ 20°. Further, when immersed in mineral oil or water, doubly reentrant microtextures in silica (θo ≈ 40° for water) were not penetrated even after several days of investigation. Thus, microtextures comprising of doubly reentrant cavities might enable applications of conventional materials without chemical modifications, especially in scenarios that are prone to localized damages or immersion in wetting liquids, e.g. hydrodynamic drag reduction and membrane distillation.

  18. Atomic structure of the adsorption of transition metals on silicon surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Cocoletzi, G.H. [IF-BUAP, 72000 Puebla (Mexico); Takeuchi, N. [CCMC-UNAM, Ensenada, BCN (Mexico)

    2007-07-01

    Full text: Solid state devices are useful for their high sensitivity in a small volume. Applications of such devices as dose materials include semi-conducting dose-rate, and dose-reading measuring devices. Transition metals (TM) have electronic and atomic properties similar to those of rare earth elements when they are adsorbed on silicon surfaces. The interfaces of transition metals silicides with Si (111) have very small lattice mismatches, sharp interfaces, and low Schottky barrier, making them ideal in electronic devices, such as infrared detectors and rectifying contacts. In this work we shall describe our first principles total energy calculations to investigate structural properties of bulk ScSi and YSi, the two dimensional arrangement of ScSi{sub 2} and YSi{sub 2} on the Si(111) surface, and the growth of a few layers of ScSi{sub 1.7} and YSi{sub 1.7} on the Si(111) surface. Our calculated bulk structural parameters are in excellent agreement with experimental values. It will be shown that one monolayer of a TM on Si( l l 1) yields a two dimensional phase with (lxl) periodicity consisting of a layer of TM atoms on T4 sites and a Si bilayer on top. This double layer of Si atoms is very close to ideal Si(111)-(1x1) surface, but rotated 180 with respect to the rest of the crystal. More layers of TM silicide epitaxially grown on Si(l 11) result in a hexagonal structure similar to bulk ScSi2 and YSi2: graphite-like Si planes (with vacancies) intercalated with TM planes, and forming a ({radical}3x{radical}3) arrangement with a ScSi{sub 1.7} and YSi{sub 1.7} stoichiometry. The top Si layer does not contain vacancies and it does not present a graphite-like structure, but forms a bilayer arrangement as in bulk Si. (Author)

  19. Doubly Reentrant Cavities Prevent Catastrophic Wetting Transitions on Intrinsically Wetting Surfaces.

    Science.gov (United States)

    Domingues, Eddy M; Arunachalam, Sankara; Mishra, Himanshu

    2017-06-28

    Omniphobic surfaces, that is, which repel all known liquids, have proven of value in applications ranging from membrane distillation to underwater drag reduction. A limitation of currently employed omniphobic surfaces is that they rely on perfluorinated coatings, increasing cost and environmental impact and preventing applications in harsh environments. Thus, there is a keen interest in rendering conventional materials, such as plastics, omniphobic by micro/nanotexturing rather than via chemical makeup, with notable success having been achieved for silica surfaces with doubly reentrant micropillars. However, we found a critical limitation of microtextures comprising pillars that they undergo catastrophic wetting transitions (apparent contact angles, θr → 0° from θr > 90°) in the presence of localized physical damages/defects or on immersion in wetting liquids. In response, a doubly reentrant cavity microtexture is introduced, which can prevent catastrophic wetting transitions in the presence of localized structural damage/defects or on immersion in wetting liquids. Remarkably, our silica surfaces with doubly reentrant cavities could exhibit apparent contact angles, θr ≈ 135° for mineral oil, where the intrinsic contact angle, θo ≈ 20°. Further, when immersed in mineral oil or water, doubly reentrant microtextures in silica (θo ≈ 40° for water) were not penetrated even after several days of investigation. Thus, microtextures comprising doubly reentrant cavities might enable applications of conventional materials without chemical modifications, especially in scenarios that are prone to localized damages or immersion in wetting liquids, for example, hydrodynamic drag reduction and membrane distillation.

  20. Surface tension and disjoining pressure of free-standing smectic films above the bulk smectic-A-isotropic transition temperature

    Energy Technology Data Exchange (ETDEWEB)

    Zakharov, A. V., E-mail: avz0911@yahoo.com [Saint Petersburg Institute for Machine Sciences, The Russian Academy of Sciences, Saint Petersburg 199178 (Russian Federation); Śliwa, Izabela, E-mail: izasliwa@ifmpan.poznan.pl [Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17, 60-179 Poznan (Poland)

    2014-03-28

    We have carried out a numerical study of both the structural and thermodynamic properties of free-standing smectic films for the case of enhanced pair interaction in the bounding layers. Calculations, based upon the extended McMillan's mean-field theory with anisotropic forces, show that the layer-thinning transitions are characterized by abrupt drops to lower values, both for a disjoining pressure and a fluctuation-induced long-range interaction between the smectic film surfaces, and then continues to increase with a larger positive slope. Reasonable agreement between the theoretically predicted and the experimentally obtained data on the surface tension of the partially fluorinated 5-n-alkyl-2-(4-n-(perfluoroalkyl-metheleneoxy)phenyl) film has been obtained.

  1. Establishing Antibacterial Multilayer Films on the Surface of Direct Metal Laser Sintered Titanium Primed with Phase-Transited Lysozyme

    Science.gov (United States)

    Guan, Binbin; Wang, Haorong; Xu, Ruiqing; Zheng, Guoying; Yang, Jie; Liu, Zihao; Cao, Man; Wu, Mingyao; Song, Jinhua; Li, Neng; Li, Ting; Cai, Qing; Yang, Xiaoping; Li, Yanqiu; Zhang, Xu

    2016-11-01

    Direct metal laser sintering is a technology that allows the fabrication of titanium (Ti) implants with a functional gradation of porosity and surface roughness according to three-dimensional (3D) computer data. The surface roughness of direct metal laser sintered titanium (DMLS-Ti) implants may provide abundant binding sites for bacteria. Bacterial colonization and subsequent biofilm formation can cause unsatisfactory cell adhesion and implant-related infections. To prevent such infections, a novel phase-transited lysozyme (PTL) was utilized as an initial functional layer to simply and effectively prime DMLS-Ti surfaces for subsequent coating with antibacterial multilayers. The purpose of the present study was to establish a surface with dual biological functionality. The minocycline-loaded polyelectrolyte multilayers of hyaluronic acid (HA) and chitosan (CS) formed via a layer-by-layer (LbL) self-assembly technique on PTL-functionalized DMLS-Ti were designed to inhibit pathogenic microbial infections while allowing the DMLS-Ti itself and the modified coatings to retain acceptable biocompatibility. The experimental results indicate that the DMLS-Ti and the hydrogel treated surfaces can inhibit early bacterial adhesion while completely preserving osteoblast functions. This design is expected to gain considerable interest in the medical field and to have good potential for applications in multifunctional DMLS-Ti implants.

  2. A sharp interface method for compressible liquid–vapor flow with phase transition and surface tension

    Energy Technology Data Exchange (ETDEWEB)

    Fechter, Stefan, E-mail: stefan.fechter@iag.uni-stuttgart.de [Institut für Aerodynamik und Gasdynamik, Universität Stuttgart, Pfaffenwaldring 21, 70569 Stuttgart (Germany); Munz, Claus-Dieter, E-mail: munz@iag.uni-stuttgart.de [Institut für Aerodynamik und Gasdynamik, Universität Stuttgart, Pfaffenwaldring 21, 70569 Stuttgart (Germany); Rohde, Christian, E-mail: Christian.Rohde@mathematik.uni-stuttgart.de [Institut für Angewandte Analysis und Numerische Simulation, Universität Stuttgart, Pfaffenwaldring 57, 70569 Stuttgart (Germany); Zeiler, Christoph, E-mail: Christoph.Zeiler@mathematik.uni-stuttgart.de [Institut für Angewandte Analysis und Numerische Simulation, Universität Stuttgart, Pfaffenwaldring 57, 70569 Stuttgart (Germany)

    2017-05-01

    The numerical approximation of non-isothermal liquid–vapor flow within the compressible regime is a difficult task because complex physical effects at the phase interfaces can govern the global flow behavior. We present a sharp interface approach which treats the interface as a shock-wave like discontinuity. Any mixing of fluid phases is avoided by using the flow solver in the bulk regions only, and a ghost-fluid approach close to the interface. The coupling states for the numerical solution in the bulk regions are determined by the solution of local two-phase Riemann problems across the interface. The Riemann solution accounts for the relevant physics by enforcing appropriate jump conditions at the phase boundary. A wide variety of interface effects can be handled in a thermodynamically consistent way. This includes surface tension or mass/energy transfer by phase transition. Moreover, the local normal speed of the interface, which is needed to calculate the time evolution of the interface, is given by the Riemann solution. The interface tracking itself is based on a level-set method. The focus in this paper is the description of the two-phase Riemann solver and its usage within the sharp interface approach. One-dimensional problems are selected to validate the approach. Finally, the three-dimensional simulation of a wobbling droplet and a shock droplet interaction in two dimensions are shown. In both problems phase transition and surface tension determine the global bulk behavior.

  3. A sharp interface method for compressible liquid-vapor flow with phase transition and surface tension

    Science.gov (United States)

    Fechter, Stefan; Munz, Claus-Dieter; Rohde, Christian; Zeiler, Christoph

    2017-05-01

    The numerical approximation of non-isothermal liquid-vapor flow within the compressible regime is a difficult task because complex physical effects at the phase interfaces can govern the global flow behavior. We present a sharp interface approach which treats the interface as a shock-wave like discontinuity. Any mixing of fluid phases is avoided by using the flow solver in the bulk regions only, and a ghost-fluid approach close to the interface. The coupling states for the numerical solution in the bulk regions are determined by the solution of local two-phase Riemann problems across the interface. The Riemann solution accounts for the relevant physics by enforcing appropriate jump conditions at the phase boundary. A wide variety of interface effects can be handled in a thermodynamically consistent way. This includes surface tension or mass/energy transfer by phase transition. Moreover, the local normal speed of the interface, which is needed to calculate the time evolution of the interface, is given by the Riemann solution. The interface tracking itself is based on a level-set method. The focus in this paper is the description of the two-phase Riemann solver and its usage within the sharp interface approach. One-dimensional problems are selected to validate the approach. Finally, the three-dimensional simulation of a wobbling droplet and a shock droplet interaction in two dimensions are shown. In both problems phase transition and surface tension determine the global bulk behavior.

  4. Transition process leading to microbubble emission boiling on horizontal circular heated surface in subcooled pool

    Science.gov (United States)

    Ueno, Ichiro; Ando, Jun; Horiuchi, Kazuna; Saiki, Takahito; Kaneko, Toshihiro

    2016-11-01

    Microbubble emission boiling (MEB) produces a higher heat flux than critical heat flux (CHF) and therefore has been investigated in terms of its heat transfer characteristics as well as the conditions under which MEB occurs. Its physical mechanism, however, is not yet clearly understood. We carried out a series of experiments to examine boiling on horizontal circular heated surfaces of 5 mm and of 10 mm in diameter, in a subcooled pool, paying close attention to the transition process to MEB. High-speed observation results show that, in the MEB regime, the growth, condensation, and collapse of the vapor bubbles occur within a very short time. In addition, a number of fine bubbles are emitted from the collapse of the vapor bubbles. By tracking these tiny bubbles, we clearly visualize that the collapse of the vapor bubbles drives the liquid near the bubbles towards the heated surface, such that the convection field around the vapor bubbles under MEB significantly differs from that under nucleate boiling. Moreover, the axial temperature gradient in a heated block (quasi-heat flux) indicates a clear difference between nucleate boiling and MEB. A combination of quasi-heat flux and the measurement of the behavior of the vapor bubbles allows us to discuss the transition to MEB. This work was financially supported by the 45th Research Grant in Natural Sciences from The Mitsubishi Foundation (2014 - 2015), and by Research Grant for Boiler and Pressurized Vessels from The Japan Boiler Association (2016).

  5. Crossing the dividing surface of transition state theory. IV. Dynamical regularity and dimensionality reduction as key features of reactive trajectories

    Science.gov (United States)

    Lorquet, J. C.

    2017-04-01

    The atom-diatom interaction is studied by classical mechanics using Jacobi coordinates (R, r, θ). Reactivity criteria that go beyond the simple requirement of transition state theory (i.e., PR* > 0) are derived in terms of specific initial conditions. Trajectories that exactly fulfill these conditions cross the conventional dividing surface used in transition state theory (i.e., the plane in configuration space passing through a saddle point of the potential energy surface and perpendicular to the reaction coordinate) only once. Furthermore, they are observed to be strikingly similar and to form a tightly packed bundle of perfectly collimated trajectories in the two-dimensional (R, r) configuration space, although their angular motion is highly specific for each one. Particular attention is paid to symmetrical transition states (i.e., either collinear or T-shaped with C2v symmetry) for which decoupling between angular and radial coordinates is observed, as a result of selection rules that reduce to zero Coriolis couplings between modes that belong to different irreducible representations. Liapunov exponents are equal to zero and Hamilton's characteristic function is planar in that part of configuration space that is visited by reactive trajectories. Detailed consideration is given to the concept of average reactive trajectory, which starts right from the saddle point and which is shown to be free of curvature-induced Coriolis coupling. The reaction path Hamiltonian model, together with a symmetry-based separation of the angular degree of freedom, provides an appropriate framework that leads to the formulation of an effective two-dimensional Hamiltonian. The success of the adiabatic approximation in this model is due to the symmetry of the transition state, not to a separation of time scales. Adjacent trajectories, i.e., those that do not exactly fulfill the reactivity conditions have similar characteristics, but the quality of the approximation is lower. At higher

  6. Studies of phase transitions in the aripiprazole solid dosage form.

    Science.gov (United States)

    Łaszcz, Marta; Witkowska, Anna

    2016-01-05

    Studies of the phase transitions in an active substance contained in a solid dosage form are very complicated but essential, especially if an active substance is classified as a BCS Class IV drug. The purpose of this work was the development of sensitive methods for the detection of the phase transitions in the aripiprazole tablets containing initially its form III. Aripiprazole exhibits polymorphism and pseudopolymorphism. Powder diffraction, Raman spectroscopy and differential scanning calorimetry methods were developed for the detection of the polymorphic transition between forms III and I as well as the phase transition of form III into aripiprazole monohydrate in tablets. The study involved the initial 10 mg and 30 mg tablets, as well as those stored in Al/Al blisters, a triplex blister pack and HDPE bottles (with and without desiccant) under accelerated and long term conditions. The polymorphic transition was not observed in the initial and stored tablets but it was visible on the DSC curve of the Abilify(®) 10 mg reference tablets. The formation of the monohydrate was observed in the diffractograms and Raman spectra in the tablets stored under accelerated conditions. The monohydrate phase was not detected in the tablets stored in the Al/Al blisters under long term conditions. The results showed that the Al/Al blisters can be recommended as the packaging of the aripiprazole tablets containing form III.

  7. Zanclean/Piacenzian transition on Cyprus (SE Mediterranean): calcareous nannofossil and Sea Surface Temperatures evidence of sapropel formation

    Science.gov (United States)

    Athanasiou, Maria; Triantaphyllou, Maria; Bouloubassi, Ioanna; Dimiza, Margarita; Gogou, Alexandra; Klein, Vincent; Parinos, Constantine; Theodoroyu, George

    2016-04-01

    Quantitative analyses of calcareous nannofossils in the sediments of Pissouri South section on the island of Cyprus have produced a paleoceanographic record reflecting the paleoclimatic conditions during Zanclean/Piacenzian transition. According to the performed calcareous nannofossil biostratigraphy the studied section is correlated with MNN14/15 and MNN16 calcareous nannofossil biozones and is astronomically dated between 4.065 and 3.217 Ma. Intervals of increased organic carbon content along with the positive values of Florisphaera profunda, Helicosphaera sellii, Discoaster spp. and the subsequent increase of stratification S-index correspond to the sapropel deposition during periods of wetter climate and intense continental runoff especially from the river Nile. These layers are alternating with grey marly intervals, featured by the increased values of small placoliths of Reticulofenestra and Gephyrocapsa species, which are indicative of eutrophic conditions during intense surface waters mixing. Pissouri South section comprises a SSTs sequence using alkenone unsaturation index (Uk 37) providing with the first continuous record from SE Mediterranean covering the Zanclean/Piacenzian (Pliocene) transition (~ 4.1-3.2 Ma). Correlation of the total alkenone concentration to the calcareous nannofossil assemblage and especially representatives among Noelaerhabdaceae family revealed that Pseudoemiliania lacunosa probably had similar temperature sensitivity to that of Emiliania huxleyi, currently producing alkenones in present day oceans.Our data support the prevalence of a generally warm phase characterized by the absence of high-frequency climate variations in the southeastern Mediterranean during the Zanclean/Piacenzian (Early/Late Pliocene) transition.

  8. River stage influences on uranium transport in a hydrologically dynamic groundwater-surface water transition zone: U TRANSPORT IN A GROUNDWATER-SURFACE WATER TRANSITION ZONE

    Energy Technology Data Exchange (ETDEWEB)

    Zachara, John M. [Pacific Northwest National Laboratory, Richland Washington USA; Chen, Xingyuan [Pacific Northwest National Laboratory, Richland Washington USA; Murray, Chris [Pacific Northwest National Laboratory, Richland Washington USA; Hammond, Glenn [Sandia National Laboratories, Albuquerque New Mexico USA

    2016-03-01

    A tightly spaced well-field within a groundwater uranium (U) plume in the groundwater-surface water transition zone was monitored for a three year period for groundwater elevation and dissolved solutes. The plume discharges to the Columbia River, which displays a dramatic spring stage surge resulting from mountain snowmelt. Groundwater exhibits a low hydrologic gradient and chemical differences with river water. River water intrudes the site in spring. Specific aims were to assess the impacts of river intrusion on dissolved uranium (Uaq), specific conductance (SpC), and other solutes, and to discriminate between transport, geochemical, and source term heterogeneity effects. Time series trends for Uaq and SpC were complex and displayed large temporal well-to well variability as a result of water table elevation fluctuations, river water intrusion, and changes in groundwater flow directions. The wells were clustered into subsets exhibiting common temporal behaviors resulting from the intrusion dynamics of river water and the location of source terms. Concentration hot spots were observed in groundwater that varied in location with increasing water table elevation. Heuristic reactive transport modeling with PFLOTRAN demonstrated that mobilized U was transported between wells and source terms in complex trajectories, and was diluted as river water entered and exited the groundwater system. While uranium time-series concentration trends varied significantly from year to year as a result of climate-caused differences in the spring hydrograph, common and partly predictable response patterns were observed that were driven by water table elevation, and the extent and duration of the river water intrusion event.

  9. Crystalline-to-plastic phase transitions in molecularly thin n-dotriacontane films adsorbed on solid surfaces

    DEFF Research Database (Denmark)

    Cisternas, Edgardo; Corrales, T. P.; del Campo, V.;

    2009-01-01

    Crystalline-to-rotator phase transitions have been widely studied in bulk hydrocarbons, in particular in normal alkanes. But few studies of these transitions deal with molecularly thin films of pure n-alkanes on solid substrates. In this work, we were able to grow dotriacontane (n-C32H66) films...... identify with a solid-solid phase transition. At higher coverages, we observed additional steps in the ellipsometric signal that we identify with a solid-solid phase transition in multilayer islands (similar to 333 K) and with the transition to the rotator phase in bulk crystallites (similar to 337 K...

  10. A NEURAL NETWORK STUDY ON GLASS TRANSITION TEMPERATURE OF POLYMERS

    Institute of Scientific and Technical Information of China (English)

    Lin-xi Zhanga; De-lu Zhao; You-xing Huang

    2002-01-01

    In this paper, an artificial neural network model is adopted to study the glass transition temperature of polymers. In our artificial neural networks, the input nodes are the characteristic ratio C∞, the average molecular weight M, between entanglement points and the molecular weight Mmon of repeating unit. The output node is the glass transition temperature Tg,and the number of the hidden layer is 6. We found that the artificial neural network simulations are accurate in predicting the outcome for polymers for which it is not trained. The maximum relative error for predicting of the glass transition temperature is 3.47%, and the overall average error is only 2.27%. Artificial neural networks may provide some new ideas to investigate other properties of the polymers.

  11. DNS Study on Physics of Late Boundary Layer Transition

    CERN Document Server

    Liu, Chaoqun

    2014-01-01

    This paper serves as a review of our recent new DNS study on physics of late boundary layer transition. This includes mechanism of the large coherent vortex structure formation, small length scale generation and flow randomization. The widely spread concept vortex breakdown to turbulence,which was considered as the last stage of flow transition, is not observed and is found theoretically incorrect. The classical theory on boundary layer transition is challenged and we proposed a new theory with five steps, i.e. receptivity, linear instability, large vortex formation, small length scale generation, loss of symmetry and randomization to turbulence. We have also proposed a new theory about turbulence generation. The new theory shows that all small length scales (turbulence) are generated by shear layer instability which is produced by large vortex structure with multiple level vortex rings, multiple level sweeps and ejections, and multiple level negative and positive spikes near the laminar sub-layers.Therefore,...

  12. Surface phase transitions upon reduction of epitaxial WO{sub 3}(1 0 0) thin films

    Energy Technology Data Exchange (ETDEWEB)

    Li, M.; Altman, E.I.; Posadas, A.; Ahn, C.H

    2004-01-15

    The surface structure and morphology of WO{sub 3}(1 0 0) thin films were studied using scanning tunneling microscopy (STM) and low-energy electron diffraction. The films experienced a net-reducing environment when annealed in oxygen at 800 K leading to surface phase transitions from p(2x2) to p(4x2), and from p(4x2) to a mix p(4x2) and p(3x2). Increasing the annealing temperature to 830 K in ultra-high-vacuum (UHV) led to a fully p(3x2) reconstructed surface. Continued UHV annealing above 800 K caused (1x1) islands to appear on the p(3x2) surface and the film color to darken. Eventually, prolonged UHV annealing led to a (1x1)-terminated surface with straight steps oriented in [0 0 1] or [0 1 0] directions due to crystallographic shear planes. The randomly spaced steps on the (1x1) surface indicated variations in the local stoichiometry in the film. An added row model proposed for the p(4x2) structure is also shown to be consistent with the p(3x2) structure. The formation of the p(4x2) structure from the p(2x2) structure was attributed to W{sup 5+} migration into the bulk to form the troughs between the added rows. Reduction of the p(4x2) structure caused the troughs to narrow rather than deepen, suggesting that W{sup 5+} or added row surface diffusion competes with migration of reduced W ions into the bulk when the p(3x2) structure forms. The STM images also show evidence that the (1x1) structure forms through coalescence of the added rows.

  13. Sea-surface salinity variations in the Northern Caribbean Sea across the mid-Pleistocene transition

    Directory of Open Access Journals (Sweden)

    S. Sepulcre

    2010-06-01

    Full Text Available This study aimed at documenting climate changes in tropical area in response to the Mid-Pleistocene Transition (MPT by reconstructing past hydrologic variations in the Northern Caribbean Sea and its influence on the stability of the Atlantic Meridional Overturning Circulation (AMOC during the last 940 kyr. Using core MD03-2628, we estimated past changes in sea surface salinity (SSS using Δδ18O, the difference between the modern and the past δ18O of seawater (obtained by combining alkenone thermometer data with the δ18O of the planktonic foraminifera Globigerinoides ruber (white and corrected for ice-sheet volume effects. Today, the lowest SSS values in the studied area are associated with the northernmost location of the Inter-Tropical Convergence Zone (ITCZ. The Δδ18O record exhibits glacial/interglacial cyclicity with higher values during all glacial periods spanning the last 940 kyr, indicating increased SSS. At a longer timescale, the Δδ18O exhibits a shift toward lower values for interglacial periods during the last 450 kyr, when compared to interglacial stages older than 650 kyr. A rise in SSS during glacial stages may be related to the southernmost location of the ITCZ, which is induced by a steeper interhemispheric temperature gradient and associated with reduced northward cross equatorial oceanic transport. Therefore, the results suggest a permanent link between the tropical salinity budget and the AMOC during the last 940 kyr. Following the MPT, lower salinities during the last five interglacial stages indicate a northernmost ITCZ location, forced by changes in the interhemispheric temperature gradient that is associated with the poleward position of Southern Oceanic Fronts that amplified the transport of heat and moisture to the North Atlantic. These processes may have contributed to amplification of the climate cycles that

  14. Secondary Analysis of National Longitudinal Transition Study 2 Data

    Science.gov (United States)

    Hicks, Tyler A.; Knollman, Greg A.

    2015-01-01

    This review examines published secondary analyses of National Longitudinal Transition Study 2 (NLTS2) data, with a primary focus upon statistical objectives, paradigms, inferences, and methods. Its primary purpose was to determine which statistical techniques have been common in secondary analyses of NLTS2 data. The review begins with an…

  15. Project Canada West. A Study of Urban Rural Transition.

    Science.gov (United States)

    Western Curriculum Project on Canada Studies, Edmonton (Alberta).

    Project SURT, The Study of Rural-Urban Transition, deals with the dynamics of Canadian society. The interdisciplinary curriculum to be produced will be instrumental in assisting tenth and eleventh grade students in two or three months, to assess the changes which are occuring in selected Canadian Communities, and to gain some proficiency in…

  16. Surface studies of plasma processed Nb samples

    Energy Technology Data Exchange (ETDEWEB)

    Tyagi, Puneet V. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Doleans, Marc [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Hannah, Brian S. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Afanador, Ralph [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Stewart, Stephen [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Mammosser, John [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Howell, Matthew P [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Saunders, Jeffrey W [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Degraff, Brian D [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Kim, Sang-Ho [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

    2015-01-01

    Contaminants present at top surface of superconducting radio frequency (SRF) cavities can act as field emitters and restrict the cavity accelerating gradient. A room temperature in-situ plasma processing technology for SRF cavities aiming to clean hydrocarbons from inner surface of cavities has been recently developed at the Spallation Neutron Source (SNS). Surface studies of the plasma-processed Nb samples by Secondary ion mass spectrometry (SIMS) and Scanning Kelvin Probe (SKP) showed that the NeO2 plasma processing is very effective to remove carbonaceous contaminants from top surface and improves the surface work function by 0.5 to 1.0 eV.

  17. Transitioning Enhanced Land Surface Initialization and Model Verification Capabilities to the Kenya Meteorological Department (KMD)

    Science.gov (United States)

    Case, Jonathan L.; Mungai, John; Sakwa, Vincent; Zavodsky, Bradley T.; Srikishen, Jayanthi; Limaye, Ashutosh; Blankenship, Clay B.

    2016-01-01

    Flooding, severe weather, and drought are key forecasting challenges for the Kenya Meteorological Department (KMD), based in Nairobi, Kenya. Atmospheric processes leading to convection, excessive precipitation and/or prolonged drought can be strongly influenced by land cover, vegetation, and soil moisture content, especially during anomalous conditions and dry/wet seasonal transitions. It is thus important to represent accurately land surface state variables (green vegetation fraction, soil moisture, and soil temperature) in Numerical Weather Prediction (NWP) models. The NASA SERVIR and the Short-term Prediction Research and Transition (SPoRT) programs in Huntsville, AL have established a working partnership with KMD to enhance its regional modeling capabilities. SPoRT and SERVIR are providing experimental land surface initialization datasets and model verification capabilities for capacity building at KMD. To support its forecasting operations, KMD is running experimental configurations of the Weather Research and Forecasting (WRF; Skamarock et al. 2008) model on a 12-km/4-km nested regional domain over eastern Africa, incorporating the land surface datasets provided by NASA SPoRT and SERVIR. SPoRT, SERVIR, and KMD participated in two training sessions in March 2014 and June 2015 to foster the collaboration and use of unique land surface datasets and model verification capabilities. Enhanced regional modeling capabilities have the potential to improve guidance in support of daily operations and high-impact weather and climate outlooks over Eastern Africa. For enhanced land-surface initialization, the NASA Land Information System (LIS) is run over Eastern Africa at 3-km resolution, providing real-time land surface initialization data in place of interpolated global model soil moisture and temperature data available at coarser resolutions. Additionally, real-time green vegetation fraction (GVF) composites from the Suomi-NPP VIIRS instrument is being incorporated

  18. Metatranscriptomic analyses of plankton communities inhabiting surface and subpycnocline waters of the Chesapeake Bay during oxic-anoxic-oxic transitions.

    Science.gov (United States)

    Hewson, Ian; Eggleston, Erin M; Doherty, Mary; Lee, Dong Yoon; Owens, Michael; Shapleigh, James P; Cornwell, Jeffrey C; Crump, Byron C

    2014-01-01

    We used metatranscriptomics to study the gene transcription patterns of microbial plankton (0.2 to 64 μm) at a mesohaline station in the Chesapeake Bay under transitions from oxic to anoxic waters in spring and from anoxic to oxic waters in autumn. Samples were collected from surface (i.e., above pycnocline) waters (3 m) and from waters beneath the pycnocline (16 to 22 m) in both 2010 and 2011. Metatranscriptome profiles based on function and potential phylogeny were different between 2010 and 2011 and strongly variable in 2011. This difference in variability corresponded with a highly variable ratio of eukaryotic to bacterial sequences (0.3 to 5.5), reflecting transient algal blooms in 2011 that were absent in 2010. The similarity between metatranscriptomes changed at a lower rate during the transition from oxic to anoxic waters than after the return to oxic conditions. Transcripts related to photosynthesis and low-affinity cytochrome oxidases were significantly higher in shallow than in deep waters, while in deep water genes involved in anaerobic metabolism, particularly sulfate reduction, succinyl coenzyme A (succinyl-CoA)-to-propionyl-CoA conversion, and menaquinone synthesis, were enriched relative to in shallow waters. Expected transitions in metabolism between oxic and anoxic deep waters were reflected in elevated levels of anaerobic respiratory reductases and utilization of propenediol and acetoin. The percentage of archaeal transcripts increased in both years in late summer (from 0.1 to 4.4% of all transcripts in 2010 and from 0.1 to 6.2% in 2011). Denitrification-related genes were expressed in a predicted pattern during the oxic-anoxic transition. Overall, our data suggest that Chesapeake Bay microbial assemblages express gene suites differently in shallow and deep waters and that differences in deep waters reflect variable redox states.

  19. Sea-surface salinity variations in the northern Caribbean Sea across the Mid-Pleistocene Transition

    Directory of Open Access Journals (Sweden)

    S. Sepulcre

    2011-02-01

    Full Text Available By reconstructing past hydrologic variations in the Northern Caribbean Sea and their influence on the stability of the Atlantic Meridional Overturning Circulation (AMOC during the last 940 ka, we seek to document climate changes in this tropical area in response to the Mid-Pleistocene Transition (MPT. Using core MD03-2628, we estimated past changes in sea surface salinity (SSS using Δδ18O, the difference between the modern, and the past δ18O of seawater (obtained by combining alkenone thermometer data with the δ18O of the planktonic foraminifera Globigerinoides rube (white and corrected for ice-sheet volume effects. Today, the lowest SSS values in the area studied are associated with the northernmost location of the Inter-Tropical Convergence Zone (ITCZ. The Δδ18O record obtained from core MD03-2628 exhibits glacial/interglacial cyclicity with higher values during all glacial periods spanning the last 940 ka, indicating increased SSS. A long-term trend was also observed in the Δδ18O values that exhibited a shift toward lower values for interglacial periods during the last 450 ka, as compared to interglacial stages older than 650 ka. A rise in SSS during glacial stages may be related to the southernmost location of the ITCZ, which is induced by a steeper cross-equator temperature gradient and associated with reduced northward cross-equatorial oceanic transport. Therefore, the results suggest a permanent link between the tropical salinity budget and the AMOC during the last 940 ka. Following the MPT, lower salinities during the last five interglacial stages indicated a northernmost ITCZ location that was forced by changes in the cross-equator temperature gradient and that was associated with the poleward position of Southern Oceanic Fronts that amplify the transport of heat and moisture to the North Atlantic. These processes may have contributed to the amplification of the

  20. Engineering electrocatalytic activity in nanosized perovskite cobaltite through surface spin-state transition

    Science.gov (United States)

    Zhou, Shiming; Miao, Xianbing; Zhao, Xu; Ma, Chao; Qiu, Yuhao; Hu, Zhenpeng; Zhao, Jiyin; Shi, Lei; Zeng, Jie

    2016-05-01

    The activity of electrocatalysts exhibits a strongly dependence on their electronic structures. Specifically, for perovskite oxides, Shao-Horn and co-workers have reported a correlation between the oxygen evolution reaction activity and the eg orbital occupation of transition-metal ions, which provides guidelines for the design of highly active catalysts. Here we demonstrate a facile method to engineer the eg filling of perovskite cobaltite LaCoO3 for improving the oxygen evolution reaction activity. By reducing the particle size to ~80 nm, the eg filling of cobalt ions is successfully increased from unity to near the optimal configuration of 1.2 expected by Shao-Horn's principle. Consequently, the activity is significantly enhanced, comparable to those of recently reported cobalt oxides with eg~1.2 configurations. This enhancement is ascribed to the emergence of spin-state transition from low-spin to high-spin states for cobalt ions at the surface of the nanoparticles, leading to more active sites with increased reactivity.

  1. Techniques for Transition and Surface Temperature Measurements on Projectiles at Hypersonic Velocities- A Status Report

    Science.gov (United States)

    Wilder, M. C.; Bogdanoff, D. W.

    2005-01-01

    A research effort to advance techniques for determining transition location and measuring surface temperatures on graphite-tipped projectiles in hypersonic flight in a ballistic range is described. Projectiles were launched at muzzle velocities of approx. 4.7 km/sec into air at pressures of 190-570 Torr. Most launches had maximum pitch and yaw angles of 2.5-5 degrees at pressures of 380 Torr and above and 3-6 degrees at pressures of 190-380 Torr. Arcjet-ablated and machined, bead-blasted projectiles were launched; special cleaning techniques had to be developed for the latter class of projectiles. Improved methods of using helium to remove the radiating gas cap around the projectiles at the locations where ICCD (intensified charge coupled device) camera images were taken are described. Two ICCD cameras with a wavelength sensitivity range of 480-870 nm have been used in this program for several years to obtain images. In the last year, a third camera, with a wavelength sensitivity range of 1.5-5 microns [in the infrared (IR)], has been added. ICCD and IR camera images of hemisphere nose and 70 degree sphere-cone nose projectiles at velocities of 4.0-4.7 km/sec are presented. The ICCD images clearly show a region of steep temperature rise indicative of transition from laminar to turbulent flow. Preliminary temperature data for the graphite projectile noses are presented.

  2. Mid-infrared surface plasmon coupled emitters utilizing intersublevel transitions in InAs quantum dots.

    Energy Technology Data Exchange (ETDEWEB)

    Lyon, Stephen A. (Princeton University, Princeton, NJ); Chow, Weng Wah; Passmore, Brandon Scott; Ribaudo, Troy (University of Massachusetts Lowell, Lowell, MA); Adams, David (University of Massachusetts Lowell, Lowell, MA); Wasserman, Daniel (University of Massachusetts Lowell, Lowell, MA); Shaner, Eric Arthur

    2010-08-01

    We demonstrate mid-infrared electroluminescence from intersublevel transitions in self-assembled InAs quantum dots coupled to surface plasmon modes on metal hole arrays. Subwavelength metal hole arrays with different periodicity are patterned into the top contact of the broadband (9-15 {micro}m) quantum dot material and the measured electroluminescence is compared to devices without a metal hole array. The resulting normally directed emission is narrowed and a splitting in the spectral structure is observed. By applying a coupled quantum electrodynamic model and using reasonable values for quantum dot distributions and plasmon linewidths we are able to reproduce the experimentally measured spectral characteristics of device emission when using strong coupling parameters.

  3. Observation of second spin reorientation transition within ultrathin region in Fe films on Ag(001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Khim, T.-Y. [c-CCMR and Department of Physics, POSTECH, Pohang 790-784 (Korea, Republic of); Shin, M.; Lee, H., E-mail: easyscan@sookmyung.ac.kr, E-mail: jhp@postech.ac.kr [Department of Chemistry, Sookmyung Women' s University, Seoul 140-742 (Korea, Republic of); Park, B.-G. [Pohang Accelerator Laboratory (PAL), Pohang 790-784 (Korea, Republic of); Park, J.-H., E-mail: easyscan@sookmyung.ac.kr, E-mail: jhp@postech.ac.kr [c-CCMR and Department of Physics, POSTECH, Pohang 790-784 (Korea, Republic of); Division of Advanced Materials Science, POSTECH, Pohang 790-784 (Korea, Republic of); Max Plank POSTECH Center for Complex Phase Materials, POSTECH, Pohang 790-784 (Korea, Republic of)

    2014-06-21

    We acquired direct measurements for in-plane and perpendicular-to-plane magnetic moments of Fe films using an x-ray magnetic circular dichroism technique with increase of the Fe thickness (up to 40 Å) on the Ag(001) surface. Epitaxial Fe/Ag(001) films were grown in situ with the thickness varying from 2 Å to 40 Å, and the magnetic anisotropy was carefully investigated as a function of the film thickness. We found re-entrance of the in-plane magnetic anisotropy of the Fe film in ultrathin region. The results manifest that the epitaxial Fe/Ag(001) film undergoes two distinct spin reorientation transitions from in-plane to out-of-plane at the film thickness t ≈ 9 Å and back to in-plane at t ≈ 18 Å as t increases.

  4. Formation and structural phase transition in Co atomic chains on a Cu(775) surface

    Energy Technology Data Exchange (ETDEWEB)

    Syromyatnikov, A. G.; Kabanov, N. S.; Saletsky, A. M.; Klavsyuk, A. L., E-mail: klavsyuk@physics.msu.ru [Moscow State University (Russian Federation)

    2017-01-15

    The formation of Co atomic chains on a Cu(775) surface is investigated by the kinetic Monte Carlo method. It is found that the length of Co atomic chains formed as a result of self-organization during epitaxial growth is a random quantity and its mean value depends on the parameters of the experiment. The existence of two structural phases in atomic chains is detected using the density functional theory. In the first phase, the separations between an atom and its two nearest neighbors in a chain are 0.230 and 0.280 nm. In the second phase, an atomic chain has identical atomic spacings of 0.255 nm. It is shown that the temperature of the structural phase transition depends on the length of the atomic chain.

  5. Correlation studies on surface particle detection methods

    Science.gov (United States)

    Peterson, Ronald V.; White, James C.

    1988-01-01

    The accurate determination of dust levels on optical surfaces is necessary to assess sensor system performance. A comparison study was made on several particle measurement methods including those based on direct imaging and light scattering. The effectiveness of removing the particles from the surface prior to determining particle size distributions was also assessed. These studies revealed that some methods, especially those requiring particle removal before analysis, are subject to large systematic errors affecting particle size distributions. Thus, an understanding of the particle measurement methods employed is necessary before any surface cleanliness or obstruction value assignments are accepted as true representations of an optical surface contamination condition.

  6. Turbulence Structure of the Unstable Atmospheric Surface Layer and Transition to the Outer Layer

    Science.gov (United States)

    McNaughton, K. G.

    We present a new model of the structure of turbulence in the unstable atmospheric surface layer, and of the structural transition between this and the outer layer. The archetypal element of wall-bounded shear turbulence is the Theodorsen ejection amplifier (TEA) structure, in which an initial ejection of air from near the ground into an ideal laminar and logarithmic flow induces vortical motion about a hairpin-shaped core, which then creates a second ejection that is similar to, but larger than, the first. A series of TEA structures form a TEA cascade. In real turbulent flows TEA structures occur in distorted forms as TEA-like (TEAL) structures. Distortion terminates many TEAL cascades and only the best-formed TEAL structures initiate new cycles. In an extended log layer the resulting shear turbulence is a complex, self-organizing, dissipative system exhibiting self-similar behaviour under inner scaling. Spectral results show that this structure is insensitive to instability. This is contrary to the fundamental hypothesis of Monin--Obukhov similarity theory. All TEAL cascades terminate at the top of the surface layer where they encounter, and are severely distorted by, powerful eddies of similar size from the outer layer. These eddies are products of the breakdown of the large eddies produced by buoyancy in the outer layer. When the outer layer is much deeper than the surface layer the interacting eddies are from the inertial subrange of the outer Richardson cascade. The scale height of the surface layer, zs, is then found by matching the powers delivered to the creation of emerging TEAL structures to the power passing down the Richardson cascade in the outer layer. It is zs = u* 3ks, where u*s friction velocity, k is the von Káán constant and s is the rate of dissipation of turbulence kinetic energy in the outer layer immediately above the surface layer. This height is comparable to the Obukhov length in the fully convective boundary layer. Aircraft and tower

  7. Surface energy budget of landfast sea ice during the transitions from winter to snowmelt and melt pond onset

    DEFF Research Database (Denmark)

    Else, B.G.T.; Papakyriakou, T.N.; Raddatz, R.

    2014-01-01

    Relatively few sea ice energy balance studies have successfully captured the transition season of warming, snowmelt, and melt pond formation. In this paper, we report a surface energy budget for landfast sea ice that captures this important period. The study was conducted in the Canadian Arctic......, but it delivered enough energy to significantly hasten melt onset had it occurred earlier in the season. Changes in the frequency, duration, and timing of synoptic-scale weather events that deliver clouds and/or strong turbulent heat fluxes may be important in explaining observed changes in sea ice melt onset......) combined with the seasonal increase in incoming shortwave radiation then triggered snowmelt onset. Melt progressed with a rapid reduction in albedo and attendant increases in shortwave energy absorption, resulting in melt pond formation 8 days later. The key role of longwave radiation in initiating melt...

  8. Surface conduction at phase transitions in (Au,Ag)/Si(1 1 1) submonolayer films

    Energy Technology Data Exchange (ETDEWEB)

    Tsukanov, D.A., E-mail: tsukanov@iacp.dvo.ru [Institute of Automation and Control Processes, FEB RAS, Vladivostok 690041 (Russian Federation); Far Eastern Federal University, Vladivostok 690950 (Russian Federation); Ryzhkova, M.V.; Borisenko, E.A. [Institute of Automation and Control Processes, FEB RAS, Vladivostok 690041 (Russian Federation); Bondarenko, L.V.; Matetskiy, A.V.; Gruznev, D.V. [Institute of Automation and Control Processes, FEB RAS, Vladivostok 690041 (Russian Federation); Far Eastern Federal University, Vladivostok 690950 (Russian Federation); Zotov, A.V. [Institute of Automation and Control Processes, FEB RAS, Vladivostok 690041 (Russian Federation); Far Eastern Federal University, Vladivostok 690950 (Russian Federation); Vladivostok State University of Economics and Service, Vladivostok 690600 (Russian Federation); Saranin, A.A. [Institute of Automation and Control Processes, FEB RAS, Vladivostok 690041 (Russian Federation); Far Eastern Federal University, Vladivostok 690950 (Russian Federation)

    2012-10-01

    Highlights: Black-Right-Pointing-Pointer Structural reordering occurs upon Ag adsorption onto Si(1 1 1){alpha}-{radical}3 Multiplication-Sign {radical}3-Au surface phase at 350 Degree-Sign C. Black-Right-Pointing-Pointer The new surface structure identified as Si(1 1 1){radical}93 Multiplication-Sign {radical}93-(Au,Ag) has been found by LEED and STM. Black-Right-Pointing-Pointer Electrical conductivity of various (Au,Ag)/Si(1 1 1) nanostructures has been characterized. - Abstract: Surface structure and electrical conductance of the (Au,Ag)/Si(1 1 1) two-dimensional system have been studied in situ with low-energy electron diffraction, scanning tunneling microscopy and four-point probe technique. The new surface structure identified as Si(1 1 1){radical}93 Multiplication-Sign {radical}93-(Au,Ag) has been found to form upon deposition of {approx}0.1 ML of Ag onto Si(1 1 1){alpha}-{radical}3 Multiplication-Sign {radical}3-Au surface held at 350 Degree-Sign C. With further Ag deposition at this growth temperature, the surface structure evolves to Si(1 1 1)2{radical}3 Multiplication-Sign 2{radical}3 and eventually to Si(1 1 1){radical}21 Multiplication-Sign {radical}21. Structural transformations have been found to be accompanied by non-monotonous changeover of the surface conductance. Possible factors affecting the surface conductivity are discussed.

  9. a Monte Carlo Study of Carbon Monoxide Layers Adsorbed on Ionic Substrates:. Structures and Phase Transitions

    Science.gov (United States)

    Vu, Ngoc-Thanh; Jack, David B.

    We have studied the order-disorder phase transitions of carbon monoxide layers adsorbed on sodium chloride and lithium flouride substrates using the Metropolis Monte Carlo method. The simulations have been performed in the temperature range from 5 K to 60 K. At low temperature and monolayer coverage, both of these systems form ordered phases which disorder as the temperature is increased. The transition temperature (Tc) is between 30 K and 35 K for CO/NaCl, and from 40 K to 45 K for CO/LiF. Below Tc, both systems have an ordered p(2 × 1) type structure due to correlated azimuthal orientations. Above Tc, both systems undergo a phase transition to an azimuthally disordered p(1 × 1) structure, i.e. one with no preferred orientation in the surface plane. The heat capacity shows a characteristic divergence at the transition temperature. Coverages of less than a monolayer of the CO/NaCl system have also been studied. The CO molecules are found to aggregate and form islands with an ordered structure in the middle of the islands. These islands also undergo an order-disorder transition but at lower temperatures. Multilayer systems were found to destabilize the p(2 × 1) structure of the bottommost layer in favor of a p(1 × 1) structure with the upper layers adopting the bulk structure.

  10. Surface photovoltage studies of nonstoichiometric rutile titanium dioxide

    Science.gov (United States)

    Sheppard, L. R.; Dittrich, T.; Nowotny, J.; Bak, T.

    2010-02-01

    The aim of the present investigation was to assess how processing at elevated temperatures impacts upon the room temperature electronic structure of rutile TiO2. Consequently, strongly reduced and oxidized rutile TiO2 pellets were processed under controlled conditions and studied using surface photovoltage spectroscopy. Under illumination with photon energies above the band gap energy, reduced and oxidized rutile, respectively, displayed positive and negative surface photovoltages. This result indicates that undoped TiO2 may be tailored to promote either photoreduction or photo-oxidation reactions. Several transitions involving surface and bulk electronic states within the band gap were observed in oxidized rutile, but in contrast, similar states could not be readily distinguished in reduced rutile. A band diagram of oxidized rutile is proposed.

  11. Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni

    Energy Technology Data Exchange (ETDEWEB)

    López-Moreno, S., E-mail: sinlopez@uacam.mx [Centro de Investigación en Corrosión, Universidad Autónoma de Campeche, Av. Héroe de Nacozari 480, Campeche, Campeche 24029 (Mexico); Romero, A. H. [Physics Department, West Virginia University, Morgantown, West Virginia 26506-6315 (United States)

    2015-04-21

    Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O{sub 2} molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.

  12. Influence of nonuniform surface magnetic fields in wetting transitions in a confined two-dimensional Ising ferromagnet

    Science.gov (United States)

    Trobo, Marta L.; Albano, Ezequiel V.

    2013-11-01

    Wetting transitions are studied in the two-dimensional Ising ferromagnet confined between walls where competitive surface fields act. In our finite samples of size L×M, the walls are separated by a distance L, M being the length of the sample. The surface fields are taken to be short-range and nonuniform, i.e., of the form H1,δH1,H1,δH1,..., where the parameter -1≤δ≤1 allows us to control the nonuniformity of the fields. By performing Monte Carlo simulations we found that those competitive surface fields lead to the occurrence of an interface between magnetic domains of different orientation that runs parallel to the walls. In finite samples, such an interface undergoes a localization-delocalization transition, which is the precursor of a true wetting transition that takes place in the thermodynamic limit. By exactly working out the ground state (T=0), we found that besides the standard nonwet and wet phases, a surface antiferromagnetic-like state emerges for δ3), H1tr/J=3, δtr=-1/3,T=0, being a triple point where three phases coexist. By means of Monte Carlo simulations it is shown that these features of the phase diagram remain at higher temperatures; e.g., we examined in detail the case T=0.7×Tcb. Furthermore, we also recorded phase diagrams for fixed values of δ, i.e., plots of the critical field at the wetting transition (H1w) versus T showing, on the one hand, that the exact results of Abraham [Abraham, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.44.1165 44, 1165 (1980)] for δ=1 are recovered, and on the other hand, that extrapolations to T→0 are consistent with our exact results. Based on our numerical results we conjectured that the exact result for the phase diagram worked out by Abraham can be extended for the case of nonuniform fields. In fact, by considering a nonuniform surface field of some period λ, with λ≪M, e.g., [H1(x,λ)>0], one can obtain the effective field Heff at a λ coarse-grained level given by Heff=(1)/(λ)∑x=1

  13. Influence of nonuniform surface magnetic fields in wetting transitions in a confined two-dimensional Ising ferromagnet.

    Science.gov (United States)

    Trobo, Marta L; Albano, Ezequiel V

    2013-11-01

    Wetting transitions are studied in the two-dimensional Ising ferromagnet confined between walls where competitive surface fields act. In our finite samples of size L×M, the walls are separated by a distance L, M being the length of the sample. The surface fields are taken to be short-range and nonuniform, i.e., of the form H(1),δH(1),H(1),δH(1),..., where the parameter -1≤δ≤1 allows us to control the nonuniformity of the fields. By performing Monte Carlo simulations we found that those competitive surface fields lead to the occurrence of an interface between magnetic domains of different orientation that runs parallel to the walls. In finite samples, such an interface undergoes a localization-delocalization transition, which is the precursor of a true wetting transition that takes place in the thermodynamic limit. By exactly working out the ground state (T=0), we found that besides the standard nonwet and wet phases, a surface antiferromagnetic-like state emerges for δ3), H(1)(tr)/J=3, δ(tr)=-1/3,T=0, being a triple point where three phases coexist. By means of Monte Carlo simulations it is shown that these features of the phase diagram remain at higher temperatures; e.g., we examined in detail the case T=0.7×T(cb). Furthermore, we also recorded phase diagrams for fixed values of δ, i.e., plots of the critical field at the wetting transition (H(1w)) versus T showing, on the one hand, that the exact results of Abraham [Abraham, Phys. Rev. Lett. 44, 1165 (1980)] for δ=1 are recovered, and on the other hand, that extrapolations to T→0 are consistent with our exact results. Based on our numerical results we conjectured that the exact result for the phase diagram worked out by Abraham can be extended for the case of nonuniform fields. In fact, by considering a nonuniform surface field of some period λ, with λ0], one can obtain the effective field H(eff) at a λ coarse-grained level given by H(eff)=1/λ∑(x=1)(λ)H(1)(x,λ). Then we conjectured that the

  14. A Model Study Of The Deconfining Phase Transition

    CERN Document Server

    Velytsky, A

    2004-01-01

    The study of the deconfining phase transition or crossover is important for the understanding of properties of nuclear matter and the quark gluon plasma. Heavy ion collisions experiments are capable of creating conditions necessary for deconfinement. The dynamics of this process and not only its equilibrium properties are of interest. In this dissertation non-equilibrium aspects of rapid heating and cooling of the QCD vacuum are studied in a model framework. The 3-D Potts model with an external magnetic field is an effective model of QCD (of pure SU(3) gauge theory, when the magnetic field is set to zero), which we study by means of Monte Carlo simulations. Other models are used to understand the influence of the strength of the phase transition. In our investigations these systems are temperature driven through a phase transition or a rapid crossover using updating procedures in the Glauber universality class. We study hysteresis cycles with different updating speeds and simulations of a quench. Qualitativel...

  15. Fermi Surface and Order Parameter Driven Vortex Lattice Structure Transitions in Twin-Free YBa2Cu3O7

    DEFF Research Database (Denmark)

    White, J.S.; Hinkov, V.; Heslop, R.W.;

    2009-01-01

    fields. It is separated from a low-field hexagonal phase of different orientation and distortion by a first-order transition at 2.0(2) T that is probably driven by Fermi surface effects. We argue that another first-order transition at 6.7(2) T, into a rhombic structure with a distortion of opposite sign......, marks a crossover from a regime where Fermi surface anisotropy is dominant, to one where the VL structure and distortion is controlled by the order-parameter anisotropy....

  16. Surface studies of gas sensing metal oxides.

    Science.gov (United States)

    Batzill, Matthias; Diebold, Ulrike

    2007-05-21

    The relation of surface science studies of single crystal metal oxides to gas sensing applications is reviewed. Most metal oxide gas sensors are used to detect oxidizing or reducing gases and therefore this article focuses on surface reduction processes and the interaction of oxygen with these surfaces. The systems that are discussed are: (i) the oxygen vacancy formation on the surface of the ion conductor CeO(2)(111); (ii) interaction of oxygen with TiO(2) (both adsorption processes and the incorporation of oxygen into the TiO(2)(110) lattice are discussed); (iii) the varying surface composition of SnO(2)(101) and its consequence for the adsorption of water; and (iv) Cu modified ZnO(0001)-Zn surfaces and its interaction with oxygen. These examples are chosen to give a comprehensive overview of surface science studies of different kinds of gas sensing materials and to illustrate the potential that surface science studies have to give fundamental insight into gas sensing phenomena.

  17. Energy study of automated guideway transit (AGT) systems

    Energy Technology Data Exchange (ETDEWEB)

    Henderson, C.; Cronin, R.H.; Ellis, H.T.

    1979-08-01

    Automated guideway transit systems provide passenger transportation on exclusive guideways in vehicles without operators. An energy study of 6 AGT systems was made for the Seattle-Tacoma International Airport; Tampa International Airport; Busch Gardens, Wiliamsburg, Virginia; Fairland Town Center, Dearborne, Michigan; Dallas-Fort Worth Regional Airport; and West Virginia University, Morgantown, West Virinia. Selected physical, operating, and economic characteristics of the systems; services rendered; direct, indirect, and capital energy demands; and energy intensities are described.

  18. Early bifurcation in rotating fluid flow with free surface studied by axisymmetric numerical simulations

    DEFF Research Database (Denmark)

    Santos, M. B. L.; Sørensen, Jens Nørkær

    1996-01-01

    . This one is a coaxial disk in contact with the fluid surface but without covering it entirely. The study focuses on the occurrence of time-dependent flow, more specifically, the first transition to unsteadiness, by considering cavity cases with different amounts of free surface, for a fixed aspect ratio...

  19. Rydberg and π-π* transitions in film surfaces of various kinds of nylons studied by attenuated total reflection far-ultraviolet spectroscopy and quantum chemical calculations: peak shifts in the spectra and their relation to nylon structure and hydrogen bondings.

    Science.gov (United States)

    Morisawa, Yusuke; Yasunaga, Manaka; Sato, Harumi; Fukuda, Ryoichi; Ehara, Masahiro; Ozaki, Yukihiro

    2014-10-09

    Attenuated total reflection far-ultraviolet (ATR-FUV) spectra in the 145-260 nm region were measured for surfaces (thickness 50-200 nm) of various kinds of nylons in cast films to explore their electronic transitions in the FUV region. ATR-FUV spectra show two major bands near 150 and 200 nm in the surface condensed phase of nylons. Transmittance (Tr) spectra were also observed in particular for the analysis of valence excitations. Time-dependent density functional theory (TD-DFT/CAM-B3LYP) calculations were carried out using the model systems to provide the definitive assignments of their absorption spectra and to elucidate their peak shifts in several nylons, in particular, focusing on their crystal alignment structures and intermolecular hydrogen bondings. Two major bands of nylon films near 150 and 200 nm are characterized as σ-Rydberg 3p and π-π* transitions of nylons, respectively. These assignments are also coherent with those of liquid n-alkanes (n = 5-14) and liquid amides observed previously. The Rydberg transitions are delocalized over the hydrocarbon chains, while the π-π* transitions are relatively localized at the amide group. Differences in the peak positions and intensity were found in both ATR- and Tr-FUV spectra for different nylons. A red-shift of the π-π* amide band in the FUV spectra of nylon-6 and nylon-6/6 models in α-form is attributed to the crystal structure pattern and the intermolecular hydrogen bondings, which result in the different delocalization character of the π-π* transitions and transition dipole coupling.

  20. Surface study of mercury-cadmium-telluride

    Energy Technology Data Exchange (ETDEWEB)

    Lops, V.C.

    1985-01-01

    Single crystals of Hg/sub 1-x/Cd/sub x/Te were studied to determine how changes in the surface conditions affected electrical properties. Infrared detector grade material from Honeywell Radiation Center (x = 0.2, bandgap near 10 ..mu..m) was used to examine the effects of changes in the surface charge density on electrical I/f noise. The surface charge density, which was controlled by the pH of the aqueous solution was measured in a zeta meter that operated much like a Millikan oil-drop experiment. The electrophoresis zeta potential measurements on (HgCd)Te identified the active surface oxide as TeO/sub 2/ and also revealed information on the surface chemistry. An experimental fit yielded the dissociation constant of tellurous acid, which was the result of TeO/sub 2/ combining with H/sub 2/O. The dissociation of tellurous acid was responsible for the measured surface charge densities and the surface chemistry from pH = 1 to pH = 8. At pH = 1, the surface was H/sub 3/TeO/sub 2//sup +/. At pH = 1.5, the surface was H/sub 2/TeO/sub 3/ which gave the neutral point, PZZP (Point of Zero Zeta Potential). With the pH between 2 and 6, the surface was HTeO/sub 3//sup -/. As the pH was changed to 7 and greater, the surface was TeO/sub 3//sup -/. Electrical I/f noise in (HgCd)Te was found to be dominated by bulk and not surface effects at room temperature.

  1. Fermilab Booster Transition Crossing Simulations and Beam Studies

    Energy Technology Data Exchange (ETDEWEB)

    Bhat, C. M. [Fermilab; Tan, C. Y. [Fermilab

    2016-01-01

    The Fermilab Booster accelerates beam from 400 MeV to 8 GeV at 15 Hz. In the PIP (Proton Improvement Plan) era, it is required that Booster deliver 4.2 x $10^{12}$ protons per pulse to extraction. One of the obstacles for providing quality beam to the users is the longitudinal quadrupole oscillation that the beam suffers from right after transition. Although this oscillation is well taken care of with quadrupole dampers, it is important to understand the source of these oscillations in light of the PIP II requirements that require 6.5 x $10^{12}$ protons per pulse at extraction. This paper explores the results from machine studies, computer simulations and solutions to prevent the quadrupole oscillations after transition.

  2. Analytical Studies on Holographic Insulator/Superconductor Phase Transitions

    CERN Document Server

    Cai, Rong-Gen; Zhang, Hai-Qing

    2011-01-01

    We investigate the analytical properties of the s-wave and p-wave holographic insulator/superconductor phase transitions at zero temperature. In the probe limit, we analytically calculate the critical chemical potentials at which the insulator/superconductor phase transition occurs. Those resulting analytical values perfectly match the previous numerical values. We also study the relations between the condensation values and the chemical potentials near the critical point. We find that the critical exponent for condensation operator is 1/2 for both models. The linear relations between the charge density and the chemical potential near the critical point are also deduced in this paper, which are qualitatively consistent with the previous numerical results.

  3. Fermilab Booster Transition Crossing Simulations and Beam Studies

    Energy Technology Data Exchange (ETDEWEB)

    Bhat, C. M. [Fermilab; Tan, C. Y. [Fermilab

    2016-01-01

    The Fermilab Booster accelerates beam from 400 MeV to 8 GeV at 15 Hz. In the PIP (Proton Improvement Plan) era, it is required that Booster deliver 4.2 x $10^{12}$ protons per pulse to extraction. One of the obstacles for providing quality beam to the users is the longitudinal quadrupole oscillation that the beam suffers from right after transition. Although this oscillation is well taken care of with quadrupole dampers, it is important to understand the source of these oscillations in light of the PIP II requirements that require 6.5 x $10^{12}$ protons per pulse at extraction. This paper explores the results from machine studies, computer simulations and solutions to prevent the quadrupole oscillations after transition.

  4. Free-Surface Optical Scattering as an Indicator of the Shock-Induced Solid-Liquid Phase Transition in Tin

    Energy Technology Data Exchange (ETDEWEB)

    Stevens, G. D.; Lutz, S. S.; Marshall, B. R.; Turley, W. D.; Veeser, L. R.; Furlanetto, M. R.; Hixson, R. S.; Holtkamp, D. B.; Jensen, B. J.; Rigg, P. A.; Wilke, M. D.

    2008-07-01

    When highly polished metal surfaces melt upon release after shock loading, they exhibit features that suggest significant surface changes accompany the phase transition. The reflection of light from such surfaces changes from specular (pre-shock) to diffuse upon melting. A familiar manifestation of this phenomenon is the loss of signal light in VISAR measurements, which occurs at pressures high enough to melt the free surface. Unlike many other potential material phase-sensitive diagnostics (e.g., reflectometry, conductivity) that show relatively small (1%–10%) changes, the specularity of reflection provides a more sensitive and definitive indication of the solid-liquid phase transition. Data will be presented that support the hypothesis that specularity changes indicate melt in a way that can be measured easily and unambiguously.

  5. Energy probability distribution zeros: A route to study phase transitions

    Science.gov (United States)

    Costa, B. V.; Mól, L. A. S.; Rocha, J. C. S.

    2017-07-01

    In the study of phase transitions a very few models are accessible to exact solution. In most cases analytical simplifications have to be done or some numerical techniques have to be used to get insight about their critical properties. Numerically, the most common approaches are those based on Monte Carlo simulations together with finite size scaling analysis. The use of Monte Carlo techniques requires the estimation of quantities like the specific heat or susceptibilities in a wide range of temperaturesor the construction of the density of states in large intervals of energy. Although many of these techniques are well developed they may be very time consuming when the system size becomes large enough. It should be suitable to have a method that could surpass those difficulties. In this work we present an iterative method to study the critical behavior of a system based on the partial knowledge of the complex Fisher zeros set of the partition function. The method is general with advantages over most conventional techniques since it does not need to identify any order parameter a priori. The critical temperature and exponents can be obtained with great precision even in the most unamenable cases like the two dimensional XY model. To test the method and to show how it works we applied it to some selected models where the transitions are well known: The 2D Ising, Potts and XY models and to a homopolymer system. Our choices cover systems with first order, continuous and Berezinskii-Kosterlitz-Thouless transitions as well as the homopolymer that has two pseudo-transitions. The strategy can easily be adapted to any model, classical or quantum, once we are able to build the corresponding energy probability distribution.

  6. Transition to farming – transition to milk culture: a case study from Mala Triglavca, Slovenia

    Directory of Open Access Journals (Sweden)

    Mihael Budja

    2013-12-01

    Full Text Available In this paper, we discuss the transition to milk culture. While archaeological and biochemical data suggest that dairying was adopted in the Neolithic in Europe, archaeogenetic data show the absence of the allelic variant –13 910*T and very low lactase persistence in Neolithic populations in Europe. The Mala Triglavca case study shows that the Early Neolithic economy in the Caput Ad- riae region was mixed. It consisted of milk and processed milk, meat animal products, freshwater fish and various plants. The Vlaška group herders managed a broader spectrum of resources than exclusively ovicaprids, and were able to produce a wide range of low-lactose, storable products by fermenting milk.

  7. Electrode surface studies by LEED-Auger

    Science.gov (United States)

    Ogrady, W. E.; Woo, M. Y. C.; Hagans, P. L.; Yeager, E.

    1977-01-01

    The role the electronic and geometric structures of the metal surface play in electrochemical surface reactions remains as yet an unknown factor. In order to investigate these surface contributions to electrochemical reactions, a low-energy-electron diffraction (LEED) and an Auger electron spectrometer (AES) have been combined with an electrochemical thin-layer cell. The surface to be studied electrochemically is first characterized by LEED-AES and then transferred into a second chamber where it becomes part of the electrochemical thin-layer cell. Electrochemical reactions are then run on this surface. The sample may then be transferred back to the LEED-AES chamber for further characterization. Data on Pt (111) will be presented.

  8. Surface-induced ordering and disordering in face-centered-cubic alloys: A Monte Carlo study

    Science.gov (United States)

    Schweika, W.; Landau, D. P.; Binder, K.

    1996-04-01

    Using extensive Monte Carlo simulations we have studied phase transitions in a fcc model with antiferromagnetic nearest-neighbor couplings J in the presence of different free surfaces which lead either to surface-induced order or to surface-induced disorder. Our model is a prototype for CuAu-type ordering alloys and shows a strong first-order bulk transition at a temperature kTcb/||J||=1.738 005(50). For free (100) surfaces, we find a continuous surface transition at a temperature Tcs>~Tcb exhibiting critical exponents of the two-dimensional Ising model. Surface-induced ordering occurs as the temperature approaches Tcb and the surface excess order and surface excess energy diverges logarithmically. For a free (111) surface, the surface order vanishes continuously at Tcb accompanied by surface-induced disorder (SID). In addition to a logarithmic divergence of the excess quantities of order and energy, we find further critical exponents which confirm the actual theory of SID and critical wetting and which can be understood in terms of rough interfaces. For both cases of free surfaces, the asymptotic behavior of the squared interfacial width shows the expected logarithmic divergence.

  9. Experimental Study of Water Droplet Vaporization on Nanostructured Surfaces

    Science.gov (United States)

    Padilla, Jorge, Jr.

    -99. Heat transfer coefficients were determined from thermal measurements in the test apparatus. All experiments were conducted inside an ISO Class 5 clean room enclosure. It was observed that when a liquid water droplet impinged upon the ZnO nanostructured at surface temperatures less than 140 degrees C, the nominally spherical droplet spread into a thin film over the surface. The film thickness depended on many parameters but in general it measured approximately 100-400 micrometers. As a result, it was found that the droplet evaporated by film evaporation without initiating nucleate boiling. At wall superheat levels of 10-20 degrees C, it was found in some cases that the heat transfer coefficients were nearly 4 times greater than for those of nucleate boiling at the same superheat level. For these conditions, no bubble nucleation was observed visually, and, nevertheless, extremely high heat transfer coefficients resulting from rapid evaporation of the thin liquid film formed by the spreading droplet were observed. At high wall superheat levels, the vaporization process exhibited Leidenfrost droplet vaporization. The extreme wetting of the nanostructured surfaces resulted in high Leidenfrost transition temperatures in the range of 310-376 degrees C, among the highest in the literature, exceeding those exhibited by bare metal surfaces by 100 degrees C or more. The Leidenfrost transition was detected from a recording of the acoustic signal generated from each experiment during the deposition and subsequent evaporation process. It was defined as the first point for which there is no disturbance to the acoustical signal in the form of a sizzling sound beyond the initial violent popping generated during the droplet deposition. The results document a trend of increasing Leidenfrost temperature with decreasing contact angle, which is consistent with earlier studies. The results of this study are compared with earlier work in this area and the implications for applications are

  10. Polaron transition of surface electrons on liquid {sup 4}He films in zero and quantizing magnetic fields

    Energy Technology Data Exchange (ETDEWEB)

    Tress, O.; Penning, F.C.; Teske, E.; Wyder, P. [Max-Planck-Institut fuer Festkoerperforschung, 38 - Grenoble (France). Hochfeldmagnetlabor; Mistura, G. [Dipartimento di Fisica Galileo Galilei, Via Marzolo 8, 35131 Padova (Italy)

    1998-06-01

    Surface electrons (SE) prepared on helium films of thickness d are supposed to undergo a transition to the polaronic state when the corresponding binding energy {lambda}{sub b}{proportional_to}d{sup -4} is close to or larger than k{sub B}T. Although the polaron has been observed recently, no clear transition was seen so far. In this paper we want to present magnetotransport measurements carried out at rather high temperatures (T>1.2 K) to avoid the Wigner crystallization for a wide range of electron densities (5 x 10{sup 8} cm{sup -2}transition to the polaronic state. The experimental evidence is demonstrated in zero-field mobility measurements versus d and also shown in the corresponding magnetotransport measurements up to 10 T below and above the transition. (orig.) 19 refs.

  11. An Analysis of Public Transit Connectivity Index in Tehran. The Case Study: Tehran Multi-Modal Transit Network

    Directory of Open Access Journals (Sweden)

    Amir Reza Mamdoohi

    2016-10-01

    Full Text Available Public transit is a major priority in modern management of large cities and metropolitan areas in particular. Public transit systems in such cities consist of a large number of nodes and lines which are represented by a complex network. A station for public transit is a bridge between the people and public transit network, based on which, the concept of input and output power for each station can be defined. The objective of this study is the application of the transit connectivity indices to the multimodal transit network in the city of Tehran. The public transit network data employed in this study is taken from Tehran Traffic Control Company, and Tehran Urban and Suburban Railway Operation Company. The methodology for measuring transit connectivity consists of three measures: Node connectivity, Line connectivity and Regional connectivity, where activity density is applied to these measures. The results of node connectivity analysis shows that most of the node connectivity in concentrated in the city center with many nodes in the center along routes going north and south. The line connectivity analysis shows that there is a concentration of highly connected lines that are near Tehran municipality region 12 and 16. Finally, we find that areas with more metro and bus facilities with respect to the other areas, have a better regional connectivity. One of these areas includes Sadeghiyeh Metro Station which is the junction of Tehran Metro Line 2 and Tehran Metro Line 5 which have a high connectivity power. Results of this study can be used to suggest some ideas on how future investments in rail and bus should be prioritized. Particularly in Transit Oriented Development (TOD and sustainble development projects, urban planners can design transit stations with high performance to access the crucial services in poor areas.

  12. Soil, snow, weather, and sub-surface storage data from a mountain catchment in the rain-snow transition zone

    Science.gov (United States)

    A comprehensive hydroclimatic data set is presented for the 2011 water year to improve understanding of hydrologic processes in the rain-snow transition zone. Catchment soil depths and surface texture from 57 points are presented along with soil moisture, snow cover, weather data, and associated hy...

  13. First principles studies on anatase surfaces

    Science.gov (United States)

    Selcuk, Sencer

    TiO2 is one of the most widely studied metal oxides from both the fundamental and the technological points of view. A variety of applications have already been developed in the fields of energy production, environmental remediation, and electronics. Still, it is considered to have a high potential for further improvement and continues to be of great interest. This thesis describes our theoretical studies on the structural and electronic properties of anatase surfaces, and their (photo)chemical behavior. Recently much attention has been focused on anatase crystals synthesized by hydrofluoric acid assisted methods. These crystals exhibit a high percentage of {001} facets, generally considered to be highly reactive. We used first principles methods to investigate the structure of these facets, which is not yet well understood. Our results suggest that (001) surfaces exhibit the bulk-terminated structure when in contact with concentrated HF solutions. However, 1x4-reconstructed surfaces, as observed in UHV, become always more stable at the typical temperatures used to clean the as-prepared crystals in experiments. Since the reconstructed surfaces are only weakly reactive, we predict that synthetic anatase crystals with dominant {001} facets should not exhibit enhanced photocatalytic activity. Understanding how defects in solids interact with external electric fields is important for technological applications such as memristor devices. We studied the influence of an external electric field on the formation energies and diffusion barriers of the surface and the subsurface oxygen vacancies at the anatase (101) surface from first principles. Our results show that the applied field can have a significant influence on the relative stabilities of these defects, whereas the effect on the subsurface-to-surface defect migration is found to be relatively minor. Charge carriers play a key role in the transport properties and the surface chemistry of TiO2. Understanding their

  14. Towards a theory of regional diversification : Combining insights from Evolutionary Economic Geography and Transition Studies

    NARCIS (Netherlands)

    Boschma, R.A.; Coenen, Lars; Frenken, K.; Truffer, B.

    2017-01-01

    Towards a theory of regional diversification: combining insights from Evolutionary Economic Geography and Transition Studies. Regional Studies. This paper develops a theoretical framework of regional diversification by combining insights from Evolutionary Economic Geography and Transition Studies.

  15. Surface plasmon exciton transition in ultra-thin silver and silver iodide films

    Science.gov (United States)

    Bharathi Mohan, D.; Sreejith, K.; Sunandana, C. S.

    2007-10-01

    Silver thin films in the thickness range 2 10 nm produced by thermal evaporation onto glass substrates were systematically iodized and carefully characterized by X-ray diffraction, atomic force microscopy (AFM) and optical absorption spectroscopy. While the uniodized films are X-ray amorphous in keeping with their quasi-continuous nature and 2D islanded structure, briefly iodized films showed characteristic beta AgI structure. Most interestingly, AFM of Ag films revealed uniform triangle-shaped embryos whose shape does not change appreciably upon iodization. Optical absorption spectra of uniodized Ag films show intense surface plasmon resonance (SPR) features with maxima at 440, 484 and 498 nm for the films of thicknesses 2, 5 and 10 nm, respectively, with 5 nm films showing properties characteristic of optimally matched dielectric and electronic properties of the substrate and sample, respectively. Finally, an interesting and unique SPR exciton phase transition is observed as the ultra-thin films are progressively iodized. These Ag and AgI films could be promising candidates for plasmonic and nanophotonic applications.

  16. Surface geophysical methods for characterising frozen ground in transitional permafrost landscapes

    Science.gov (United States)

    Briggs, Martin; Campbell, Seth; Nolan, Jay; Walvoord, Michelle Ann; Ntarlagiannis, Dimitrios; Day-Lewis, Frederick D.; Lane, John

    2017-01-01

    The distribution of shallow frozen ground is paramount to research in cold regions, and is subject to temporal and spatial changes influenced by climate, landscape disturbance and ecosystem succession. Remote sensing from airborne and satellite platforms is increasing our understanding of landscape-scale permafrost distribution, but typically lacks the resolution to characterise finer-scale processes and phenomena, which are better captured by integrated surface geophysical methods. Here, we demonstrate the use of electrical resistivity imaging (ERI), electromagnetic induction (EMI), ground penetrating radar (GPR) and infrared imaging over multiple summer field seasons around the highly dynamic Twelvemile Lake, Yukon Flats, central Alaska, USA. Twelvemile Lake has generally receded in the past 30 yr, allowing permafrost aggradation in the receded margins, resulting in a mosaic of transient frozen ground adjacent to thick, older permafrost outside the original lakebed. ERI and EMI best evaluated the thickness of shallow, thin permafrost aggradation, which was not clear from frost probing or GPR surveys. GPR most precisely estimated the depth of the active layer, which forward electrical resistivity modelling indicated to be a difficult target for electrical methods, but could be more tractable in time-lapse mode. Infrared imaging of freshly dug soil pit walls captured active-layer thermal gradients at unprecedented resolution, which may be useful in calibrating emerging numerical models. GPR and EMI were able to cover landscape scales (several kilometres) efficiently, and new analysis software showcased here yields calibrated EMI data that reveal the complicated distribution of shallow permafrost in a transitional landscape.

  17. Suppression of surface plasmon resonance in Au nanoparticles upon transition to the liquid state.

    Science.gov (United States)

    Gerasimov, V S; Ershov, A E; Gavrilyuk, A P; Karpov, S V; Ågren, H; Polyutov, S P

    2016-11-14

    Significant suppression of resonant properties of single gold nanoparticles at the surface plasmon frequency during heating and subsequent transition to the liquid state has been demonstrated experimentally and explained for the first time. The results for plasmonic absorption of the nanoparticles have been analyzed by means of Mie theory using experimental values of the optical constants for the liquid and solid metal. The good qualitative agreement between calculated and experimental spectra support the idea that the process of melting is accompanied by an abrupt increase of the relaxation constants, which depends, beside electron-phonon coupling, on electron scattering at a rising number of lattice defects in a particle upon growth of its temperature, and subsequent melting as a major cause for the observed plasmonic suppression. It is emphasized that observed effect is fully reversible and may underlie nonlinear optical responses of nanocolloids and composite materials containing plasmonic nanoparticles and their aggregates in conditions of local heating and in general, manifest itself in a wide range of plasmonics phenomena associated with strong heating of nanoparticles.

  18. Comparative study of the surface layer density of liquid surfaces

    Science.gov (United States)

    Chacón, E.; Fernández, E. M.; Duque, D.; Delgado-Buscalioni, R.; Tarazona, P.

    2009-11-01

    Capillary wave fluctuations blur the inherent structure of liquid surfaces in computer simulations. The intrinsic sampling method subtracts capillary wave fluctuations and yields the intrinsic surface structure, leading to a generic picture of the liquid surface. The most relevant magnitude of the method is the surface layer density ns that may be consistently determined from different properties: the layering structure of the intrinsic density profiles, the turnover rate for surface layer particles, and the hydrodynamic damping rate of capillary waves. The good agreement among these procedures provides evidence for the physical consistency of the surface layering hypothesis, as an inherent physical property of the liquid surfaces. The dependence of the surface compactness, roughness, and exchange rate with temperature is analyzed for several molecular interaction models.

  19. First-principles study of transition metal carbides

    Science.gov (United States)

    Connétable, Damien

    2016-12-01

    This study investigates the physical properties of transition metal carbides compounds associated with the Nb-C, Ti-C, Mo-C and W-C alloys systems using first-principles calculations. The ground-state properties (lattice parameters, cohesive energies and magnetism) were analyzed and compared to the experimental and theoretical literature. The simulations are in excellent agreement with experimental findings concerning atomic positions and structures. Elastic properties, computed using a finite-differences approach, are then discussed in detail. To complete the work, their lattice dynamics properties (phonon spectra) were investigated. These results serve to establish that some structures, which are mechanically stable, are dynamically unstable.

  20. Transition metal doped arsenene: A first-principles study

    Science.gov (United States)

    Sun, Minglei; Wang, Sake; Du, Yanhui; Yu, Jin; Tang, Wencheng

    2016-12-01

    Using first-principles calculations, we investigate the structural, electronic, and magnetic properties of 3d transition metal (TM) atoms substitutional doping of an arsenene monolayer. Based on the binding energy, the TM-substituted arsenene systems were found to be robust. Magnetic states were obtained for Ti, V, Cr, Mn and Fe doping. More importantly, a half-metallic state resulted from Ti and Mn doping, while the spin-polarized semiconducting state occurred with V, Cr and Fe doping. Our studies demonstrated the potential applications of TM-substituted arsenene for spintronics and magnetic storage devices.

  1. Phase transition temperatures of 405-725 K in superfluid ultra-dense hydrogen clusters on metal surfaces

    Science.gov (United States)

    Holmlid, Leif; Kotzias, Bernhard

    2016-04-01

    Ultra-dense hydrogen H(0) with its typical H-H bond distance of 2.3 pm is superfluid at room temperature as expected for quantum fluids. It also shows a Meissner effect at room temperature, which indicates that a transition point to a non-superfluid state should exist above room temperature. This transition point is given by a disappearance of the superfluid long-chain clusters H2N(0). This transition point is now measured for several metal carrier surfaces at 405 - 725 K, using both ultra-dense protium p(0) and deuterium D(0). Clusters of ordinary Rydberg matter H(l) as well as small symmetric clusters H4(0) and H3(0) (which do not give a superfluid or superconductive phase) all still exist on the surface at high temperature. This shows directly that desorption or diffusion processes do not remove the long superfluid H2N(0) clusters. The two ultra-dense forms p(0) and D(0) have different transition temperatures under otherwise identical conditions. The transition point for p(0) is higher in temperature, which is unexpected.

  2. Simulation of no oxidation catalysis over oxygen-covered transition metal surfaces

    Science.gov (United States)

    Getman, Rachel B.

    Lean burn (excess O2) automobile engines are more energy efficient than their stoichiometric or rich (O2 starved) burn counterparts, but technologies do not exist to effectively remediate harmful NO x (x = 1,2) compounds from lean exhaust. Current removal strategies rely in part on the catalytic oxidation of NO to NO 2 NO+1/2O2 \\rarrr NO2 Pt is the most active metal, but there is a strong drive to use less expensive materials. Understanding how Pt functions is a key step in catalyst design. Prior experiments and theory indicate the catalysis is promoted at high O coverage (thetaO = NO/ NPt), but too much O is inhibitive: Pt is prone to oxidative deactivation. The rate is promoted by high O2 pressures and inhibited by product NO2. The latter is true even after correcting for approach to equilibrium, suggesting NO2 hinders the reaction kinetics. In this work, we attempt to understand these phenomena with molecular simulation. We use density functional theory, first principles thermodynamics, and mean field microkinetic modeling to elucidate the catalysis under actual reaction conditions. We find the reaction occurs at 0.25--0.50 monolayer O. At these thetaO, the kinetics of O2 dissociation (O2 + 2* → 2O*) are strongly inhibited due to repulsive interactions on the surface, but the O--NO bond formation (NO* + O* ⇌ NO2 + 2*) kinetics are facile. In contrast to prior reports, we show O2 dissociation is rate limiting, and O--NO bond formation is equilibrated. The rate is strongly dependent on pO2 , and the O coverage is governed by pNO2 /pNO, leading to the observed rate inhibition by NO2. These observations are in excellent agreement with experiment. We apply our models to other transition metals and transition metal alloys to facilitate new catalyst design. Analysis indicates such materials should exhibit nearly identical behavior to Pt, offering no improvements in rate or propensity to oxidize. Screening the catalytic properties of Au nanoparticles and the O

  3. Exact Calculation of Antiferromagnetic Ising Model on an Inhomogeneous Surface Recursive Lattice to Investigate Thermodynamics and Glass Transition on Surface/Thin Film

    Science.gov (United States)

    Huang, Ran; Gujrati, Purushottam D.

    2017-01-01

    An inhomogeneous 2-dimensional recursive lattice formed by planar elements has been designed to investigate the thermodynamics of Ising spin system on the surface/thin film. The lattice is constructed as a hybrid of partial Husimi square lattice representing the bulk and 1D single bonds representing the surface. Exact calculations can be achieved with the recursive property of the lattice. The model has an anti-ferromagnetic interaction to give rise to an ordered phase identified as crystal, and a solution with higher energy to represent the amorphous/metastable phase. Free energy and entropy of the ideal crystal and supercooled liquid state of the model on the surface are calculated by the partial partition function. By analyzing the free energies and entropies of the crystal and supercooled liquid state, we are able to identify the melting and ideal glass transition on the surface. The results show that due to the variation of coordination number, the transition temperatures on the surface decrease significantly compared to the bulk system. Our calculation qualitatively agrees with both experimental and simulation works on the thermodynamics of surfaces and thin films conducted by others. Interactions between particles farther than the nearest neighbor distance are taken into consideration, and their effects are investigated. Supported by the National Natural Science Foundation of China under Grant No. 11505110, the Shanghai Pujiang Talent Program under Grant No. 16PJ1431900, and the China Postdoctoral Science Foundation under Grant No. 2016M591666

  4. Antimicrobial activity of transition metal acid MoO{sub 3} prevents microbial growth on material surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Zollfrank, Cordt, E-mail: cordt.zollfrank@ww.uni-erlangen.de [University of Erlangen-Nuremberg, Department of Materials Science and Engineering 3-Glass and Ceramics, Martensstr. 5, D-91058 Erlangen (Germany); Gutbrod, Kai [University of Erlangen-Nuremberg, Department of Materials Science and Engineering 3-Glass and Ceramics, Martensstr. 5, D-91058 Erlangen (Germany); Wechsler, Peter [LEONI Kabel GmbH, Stieberstrasse 5, D-91154 Roth (Germany); Guggenbichler, Josef Peter [Laboratory for the Development of Healthcare Products, Leitweg 23, A-6345 Koessen (Austria)

    2012-01-01

    Serious infectious complications of patients in healthcare settings are often transmitted by materials and devices colonised by microorganisms (nosocomial infections). Current strategies to generate material surfaces with an antimicrobial activity suffer from the consumption of the antimicrobial agent and emerging multidrug-resistant pathogens amongst others. Consequently, materials surfaces exhibiting a permanent antimicrobial activity without the risk of generating resistant microorganisms are desirable. This publication reports on the extraordinary efficient antimicrobial properties of transition metal acids such as molybdic acid (H{sub 2}MoO{sub 4}), which is based on molybdenum trioxide (MoO{sub 3}). The modification of various materials (e.g. polymers, metals) with MoO{sub 3} particles or sol-gel derived coatings showed that the modified materials surfaces were practically free of microorganisms six hours after contamination with infectious agents. The antimicrobial activity is based on the formation of an acidic surface deteriorating cell growth and proliferation. The application of transition metal acids as antimicrobial surface agents is an innovative approach to prevent the dissemination of microorganisms in healthcare units and public environments. Highlights: Black-Right-Pointing-Pointer The presented modifications of materials surfaces with MoO{sub 3} are non-cytotoxic and decrease biofilm growth and bacteria transmission. Black-Right-Pointing-Pointer The material is insensitive towards emerging resistances of bacteria. Black-Right-Pointing-Pointer Strong potential to reduce spreading of infectious agents on inanimate surfaces.

  5. Studies on magnetic-field-induced first-order transitions

    Indian Academy of Sciences (India)

    P Chaddah

    2006-07-01

    We shall discuss magnetization and transport measurements in materials exhibiting a broad first-order transition. The phase transitions would be caused by varying magnetic field as well as temperature, and we concentrate on ferro- to antiferromagnetic transitions in magnetic materials. We distinguish between metastable supercooled phases and metastable glassy phase.

  6. ARTICLES: Nonlinear interaction of infrared waves on a VO2 surface at a semiconductor-metal phase transition

    Science.gov (United States)

    Berger, N. K.; Zhukov, E. A.; Novokhatskiĭ, V. V.

    1984-04-01

    The use of a semiconductor-metal phase transition for wavefront reversal of laser radiation was proposed. An investigation was made of nonlinear reflection of CO2 laser radiation at a phase transition in VO2. A three-wave interaction on a VO2 surface was achieved using low-power cw and pulsed CO2 lasers. In the first case, the intensity reflection coefficient was 0.5% for a reference wave intensity of 0.9 W/cm2 and in the second case, it was 42% for a threshold reference wave energy density of 0.6-0.8 mJ/cm2.

  7. Phase transition of 2×2 adsorbates on FCC(1 1 1) and HCP(0 0 0 1) surfaces

    Science.gov (United States)

    Sakamoto, Yoshifumi

    2003-04-01

    Order-disorder transition of adsorbates at metal surfaces is discussed based on Monte Carlo calculations for a lattice gas model on a triangular net. Repulsive interactions up to second neighbour sites and fixed concentration 1/4 of particles of lattice gas, are assumed for the 2×2 ordered structure. Calculated phase diagram and the critical exponent for susceptibility are presented. Stress is put on cases other than the second-order transition belonging to the four-state Potts universality class.

  8. Surface diffusion studies by optical diffraction techniques

    Energy Technology Data Exchange (ETDEWEB)

    Xiao, X.D.

    1992-11-01

    The newly developed optical techniques have been combined with either second harmonic (SH) diffraction or linear diffraction off a monolayer adsorbate grating for surface diffusion measurement. Anisotropy of surface diffusion of CO on Ni(l10) was used as a demonstration for the second harmonic dim reaction method. The linear diffraction method, which possesses a much higher sensitivity than the SH diffraction method, was employed to study the effect of adsorbate-adsorbate interaction on CO diffusion on Ni(l10) surface. Results showed that only the short range direct CO-CO orbital overlapping interaction influences CO diffusion but not the long range dipole-dipole and CO-NI-CO interactions. Effects of impurities and defects on surface diffusion were further explored by using linear diffraction method on CO/Ni(110) system. It was found that a few percent S impurity can alter the CO diffusion barrier height to a much higher value through changing the Ni(110) surface. The point defects of Ni(l10) surface seem to speed up CO diffusion significantly. A mechanism with long jumps over multiple lattice distance initiated by CO filled vacancy is proposed to explain the observed defect effect.

  9. Design of a wing shape for study of hypersonic crossflow transition in flight

    Science.gov (United States)

    Godil, A.; Bertelrud, A.

    1992-01-01

    Computational fluid dynamics methods were used in the design of a wing shape for study of hypersonic crossflow transition in flight. The flight experiment is to be performed on the delta wing of the first stage of a Pegasus launch vehicle as a piggy-back experiment to support boundary-layer stability code development and validation. The design goal is to obtain crossflow-induced transition at 20-40 percent of the chord for a flight Mach number of approximately six. The present paper describes the design and analysis process utilized to obtain desired glove shape. A variety of schemes were used in the design, ranging from simple empirical crossflow correlations to three-dimensional Navier-Stokes codes in conjunction with linear stability/N-factor computations. The sensitivity to various parameters, such as trajectory variations, allowable wing thickness, leading-edge radius and surface temperature, is also discussed.

  10. Surface science studies of metal hexaborides

    Science.gov (United States)

    Trenary, Michael

    2012-04-01

    Over 30 years of surface science research on metal hexaborides are reviewed. Of this class of compounds, lanthanum hexaboride has been the subject of the majority of the studies because of its outstanding properties as a thermionic emitter. The use of LaB6 cathodes as an electron source stems from the unusually low work function of ~2.5 eV for the (100) surface combined with a low evaporation rate at high temperatures. Of particular interest has been the determination of the surface geometric and electronic structure responsible for the low work function and how the work function is affected by various adsorbates. The low-index faces of single crystals of LaB6 and other hexaborides have been studied with a variety of ultrahigh vacuum surface science methods to gain a better understanding of the structure and properties of the clean surfaces as well as their interactions with gases such as O2, H2O and CO.

  11. Surface science studies of metal hexaborides

    Directory of Open Access Journals (Sweden)

    Michael Trenary

    2012-01-01

    Full Text Available Over 30 years of surface science research on metal hexaborides are reviewed. Of this class of compounds, lanthanum hexaboride has been the subject of the majority of the studies because of its outstanding properties as a thermionic emitter. The use of LaB6 cathodes as an electron source stems from the unusually low work function of ~2.5 eV for the (100 surface combined with a low evaporation rate at high temperatures. Of particular interest has been the determination of the surface geometric and electronic structure responsible for the low work function and how the work function is affected by various adsorbates. The low-index faces of single crystals of LaB6 and other hexaborides have been studied with a variety of ultrahigh vacuum surface science methods to gain a better understanding of the structure and properties of the clean surfaces as well as their interactions with gases such as O2, H2O and CO.

  12. VTST/MT studies of the catalytic mechanism of C-H activation by transition metal complexes with [Cu2(μ-O2)], [Fe2(μ-O2)] and Fe(IV)-O cores based on DFT potential energy surfaces.

    Science.gov (United States)

    Kim, Yongho; Mai, Binh Khanh; Park, Sumin

    2017-04-01

    High-valent Cu and Fe species, which are generated from dioxygen activation in metalloenzymes, carry out the functionalization of strong C-H bonds. Understanding the atomic details of the catalytic mechanism has long been one of the main objectives of bioinorganic chemistry. Large H/D kinetic isotope effects (KIEs) were observed in the C-H activation by high-valent non-heme Cu or Fe complexes in enzymes and their synthetic models. The H/D KIE depends significantly on the transition state properties, such as structure, energies, frequencies, and shape of the potential energy surface, when the tunneling effect is large. Therefore, theoretical predictions of kinetic parameters such as rate constants and KIEs can provide a reliable link between atomic-level quantum mechanical mechanisms and experiments. The accurate prediction of the tunneling effect is essential to reproduce the kinetic parameters. The rate constants and HD/KIE have been calculated using the variational transition-state theory including multidimensional tunneling based on DFT potential energy surfaces along the reaction coordinate. Excellent agreement was observed between the predicted and experimental results, which assures the validity of the DFT potential energy surfaces and, therefore, the proposed atomic-level mechanisms. The [Cu2(μ-O)2], [Fe2(μ-O)2], and Fe(IV)-oxo species were employed for C-H activation, and their role as catalysts was discussed at an atomic level.

  13. Acute Appendicitis as Complication of Colon Transit Time Study; A Case Report.

    Science.gov (United States)

    Ghahramani, Leila; Roshanravan, Reza; Khodaei, Shahin; Rahimi Kazerooni, Salar; Moslemi, Sam

    2015-07-01

    Colon transit time study with radio opaque markers is a simple method for assessment of colon motility disorder in patients with chronic idiopathic constipation. We report a case of acute appendicitis that was induced by impaction of radio opaque markers after colon transit time study. We think that this case report is first significant complication of colon transit time study until now.

  14. Profiling transition-state configurations on the Trypanosoma cruzi trans-sialidase free-energy reaction surfaces.

    Science.gov (United States)

    Rogers, Ian L; Naidoo, Kevin J

    2015-01-22

    Enzymatically catalyzed reactions pass from reactants to products via transition states that are short-lived and potentially characterized from free-energy reaction surfaces. We compute the reaction surface for Trypanosoma cruzi trans-sialidase using the Free Energy from Adaptive Reaction Coordinate Forces method. The reaction coordinates are the bonds between the sialic acid and the leaving group (TYR342) and the sialic acid and the nucpleophile (ASP59). We are able to track progress of the reaction trajectories up to (incomplete), about (recrossed), and across (crossed) the col that divides the reactant (covalent intermediate) and product (Michaelis complex) surfaces. More than 40 transition state configurations were isolated from these trajectories, and the sialic acid substrate conformations were analyzed as well as the substrate interactions with the nucleophile and catalytic acid/base. A successful barrier crossing requires that the substrate passes through a family of E5, (4)H5, and (6)H5 pucker conformations. These puckers interact slightly differently with the enzyme. The E5 and (4)H5 conformations have a high-frequency hydrogen bonding with Asp96, while (6)H5 puckers show increased hydrogen bonding between sialic acid O-8-Glu230. Our analysis of Trypanosoma cruzi trans-sialidase configurations that populate the col separating the reactant from product surfaces brings new evidence to the prevailing premise that there are several pathways from reactant to product passing through the saddle and successful product formation is not restricted to the minimum energy path and transition state.

  15. Surface phase, morphology, and charge distribution transitions on vacuum and ambient annealed SrTi O3 (100)

    Science.gov (United States)

    Dagdeviren, Omur E.; Simon, Georg H.; Zou, Ke; Walker, Fred J.; Ahn, Charles; Altman, Eric I.; Schwarz, Udo D.

    2016-05-01

    The surface structures of SrTi O3 (100) single crystals were examined as a function of annealing time and temperature in either oxygen atmosphere or ultrahigh vacuum (UHV) using noncontact atomic force microscopy (NC-AFM), Auger electron spectroscopy (AES), and low-energy electron diffraction (LEED). Samples were subsequently analyzed for the effect the modulation of their charge distribution had on their surface potential. It was found that the evolution of the SrTi O3 surface roughness, stoichiometry, and reconstruction depends on the preparation scheme. LEED revealed phase transitions from a (1 ×1 ) termination to an intermediate c (4 ×2 ) reconstruction to ultimately a (√ 13 ×√ 13 ) -R 33 .7∘ surface phase when the surface was annealed in an oxygen flux, while the reverse transition from (√ 13 ×√ 13 ) -R 33 .7∘ to c (4 ×2 ) was observed when samples were annealed in UHV. When the surface reverted to c (4 ×2 ) , AES data indicated decreases in both the surface Ti and O concentrations. These findings were corroborated by NC-AFM imaging, where initially Ti O2 -terminated crystals developed half-unit cell high steps following UHV annealing, which is typically attributed to a mix of SrO and Ti O2 terminations. Surface roughness evolved nonmonotonically with UHV annealing temperature, which is explained by electrostatic modulations of the surface potential caused by increasing oxygen depletion. This was further corroborated by experiments in which the apparent roughness tracked in NC-AFM could be correlated with changes in the surface charge distribution that were controlled by applying a bias voltage to the sample. Based on these findings, it is suggested that careful selection of preparation procedures combined with application of an electric field may be used to tune the properties of thin films grown on SrTi O3 .

  16. Study Paths, Riemann Surfaces, and Strebel Differentials

    Science.gov (United States)

    Buser, Peter; Semmler, Klaus-Dieter

    2017-01-01

    These pages aim to explain and interpret why the late Mika Seppälä, a conformal geometer, proposed to model student study behaviour using concepts from conformal geometry, such as Riemann surfaces and Strebel differentials. Over many years Mika Seppälä taught online calculus courses to students at Florida State University in the United States, as…

  17. Study of hair surface energy and conditioning.

    Science.gov (United States)

    Gao, Timothy; He, Yingxia; Landa, Peter; Tien, Jung-Mei

    2011-01-01

    A new test method has been developed to determine surface energy of hair fibers through measurements of contact angles at two hair/liquid interfaces. By measuring changes in surface energy of the same hair fiber before and after a cosmetic treatment, effects of active ingredients and the performance of tested formulations can be evaluated.The establishment of the method is based on Fowkes theory (1,2) described with two components, a dispersive and a non-dispersive component. The non-polar liquid used in this study was diiodomethane, and the polar liquid was benzyl alcohol. A Kruss 100 Tensiometer was used to measure contact angles of hair fibers. Virgin dark brown and regular bleached hairs were treated with selected conditioner formulations. Reductions in combing forces of hair tresses before and after respective treatments were correlated with decreases in average surface energy of hair fibers obtained from the corresponding tresses.Experimental results indicate that the average surface energy of hair fibers treated with conditioners decreases and the hydrophobicity of the hair surface increases, the results correlate well with the reduction in combing forces after respective treatments. This research work provides a new methodology to evaluate/screen conditioning performance of hair care ingredients and formulations for development of better products.

  18. The metal-insulator transition in vanadium dioxide: A view at bulk and surface contributions for thin films and the effect of annealing

    Science.gov (United States)

    Yin, W.; West, K. G.; Lu, J. W.; Pei, Y.; Wolf, S. A.; Reinke, P.; Sun, Y.

    2009-06-01

    Vanadium dioxide is investigated as potential oxide barrier in spin switches, and in order to incorporate VO2 layers in complex multilayer devices, it is necessary to understand the relation between bulk and surface/interface properties. Highly oriented VO2 thin films were grown on (0001) sapphire single crystal substrates with reactive bias target ion beam deposition. In the analysis of the VO2 films, bulk-sensitive methods [x-ray diffraction (XRD) and transport measurements] and surface sensitive techniques [photoelectron spectroscopy (PES) and scanning tunneling microscopy and spectroscopy] were employed. The samples were subjected to heating cycles with annealing temperatures of up to 425 and 525K. Prior to annealing the VO2 films exhibit the transition from the monoclinic to the tetragonal phase with the concurrent change in conductivity by more than a factor of 103 and their phase purity is confirmed by XRD. Annealing to 425K and thus cycling across the metal-insulator transition (MIT) temperature has no impact on the bulk properties of the VO2 film but the surface undergoes irreversible electronic changes. The observation of the valence band with PES during the annealing illustrates that the surface adopts a partially metallic character, which is retained after cooling. Annealing to a higher temperature (525K ) triggers a modification of the bulk, which is evidenced by a considerable reduction in the MIT characteristics, and a degradation in crystallite morphology. The local measurement of the conductivity with scanning tunneling spectroscopy shows the transition of the surface from predominantly semiconducting surface prior to annealing to a surface with an overwhelming contribution from metallic sections afterward. The spatial distribution of metallic regions cannot be linked in a unique manner to the crystallite size or location within the crystallites. The onset of oxygen depletion at the surface is held responsible for this behavior. The onset of bulk

  19. Negative ion photoelectron spectroscopic studies of transition metal cluster

    Science.gov (United States)

    Marcy, Timothy Paul

    The studies reported in this thesis were performed using a negative ion photoelectron spectrometer consisting of a cold cathode DC discharge ion source, a flowing afterglow ion-molecule reactor, a magnetic sector mass analyzer, an argon ion laser for photodetachment and a hemispherical electron kinetic energy analyzer and microchannel plate detector for photoelectron spectrum generation. The 476.5 nm (2.601 eV), 488.0 nm (2.540 eV) and 514.5 nm (2.410 eV) negative ion photoelectron spectra of VMn are reported and compared to the previously studied spectra of isoelectronic Cr2.1 The photoelectron spectra are remarkably similar to those of Cr2 in electron affinity and vibrational frequencies. The 488.0 nm photoelectron spectra and electron affinities of Nb n- (n = 1 - 9) are reported with discussion of observed vibrational structure. There are transitions to several electronic states of Nb2 in the reported spectra with overlapping vibrational progressions. The spectra of Nb3, Nb4 and Nb6 show partially resolved vibrational structure in the transitions to the lowest observed electronic state of each cluster. There is a single distinct active vibrational mode in the transition to the ground state of Nb8. Spin-orbit energies of Nb- are also reported. The 488.0 nm negative ion photoelectron spectra of Nb3H(D) are reported and compared to those of Nb3. There is a single vibrational mode active in the spectra of Nb3H(D) which is very similar to the most distinct mode active in the spectrum of Nb3. The 488.0 nm photoelectron spectra of the NbxCyH(D) y- (x = 1, 2, 3, y = 2, 4, 6) dehydrogenated products of the reactions of ethylene with niobium cluster anions are reported. Temperature studies of some of these species give evidence for the presence of multiple isomers of each molecule in the ion beam. The spectra of NbC6H(D) 6 are identical to those obtained from the reactions of benzene with niobium clusters and indicate that benzene is being formed from ethylene in the flow

  20. The impact of surface morphology on the magnetovolume transition in magnetocaloric LaFe11.8Si1.2

    Science.gov (United States)

    Waske, A.; Lovell, E.; Funk, A.; Sellschopp, K.; Rack, A.; Giebeler, L.; Gostin, P. F.; Fähler, S.; Cohen, L. F.

    2016-10-01

    First order magnetocaloric materials reach high entropy changes but at the same time exhibit hysteresis losses which depend on the sample's microstructure. We use non-destructive 3D X-ray microtomography to understand the role of surface morphology for the magnetovolume transition of LaFe11.8Si1.2. The technique provides unique information on the spatial distribution of the volume change at the transition and its relationship with the surface morphology. Complementary Hall probe imaging confirms that on a morphologically complex surface minimization of strain energy dominates. Our findings sketch the way for a tailored surface morphology with low hysteresis without changing the underlying phase transition.

  1. Photoinduced insulator-to-metal transition and surface statistics of VO2 monitored by elastic light scattering.

    Science.gov (United States)

    Lysenko, Sergiy; Fernández, Felix; Rúa, Armando; Sepúlveda, Nelson; Aparicio, Joaquin

    2015-03-10

    Measurements of ultrafast light scattering within a hemisphere are performed for statistical analysis of nonequilibrium processes in VO2 epitaxial film. A Gerchberg-Saxton error reduction algorithm is applied for accurate calculation of a surface autocorrelation function from light scattering data and for partial reconstruction of a power spectral density function. Upon ultrafast photoinduced phase transition of VO2, the elastic light scattering reveals anisotropic grain-size-dependent dynamics. It was found that the transition rate depends on the optical absorption and orientation of VO2 grains with respect to polarization of the pump pulse. An observed stepwise evolution of surface autocorrelation length and transient anisotropy of the scattering field presumably originates from complex multistage transformation of VO2 lattice on a subpicosecond time scale.

  2. Improve the surface enhanced Raman scattering of gold nanorods decorated graphene oxide: The effect of CTAB on the electronic transition

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jian-Jun; An, Hui-Qin; Zhu, Jian; Zhao, Jun-Wu, E-mail: nanoptzhao@163.com

    2015-08-30

    Highlights: • The retaining CTAB in the substrates greatly improves the SERS of GO–AuNR hybrids. • The electronic transition efficiency of GO–AuNR substrate has been enhanced by CTAB. • The SERS activity of GO–AuNR substrate depends on the aspect ratio non-monotonously. - Abstract: The surface-enhanced Raman scattering (SERS) activity of the graphene oxide (GO) and Au nanorod (AuNR) hybrid (GO–AuNR) has been investigated by using the rhodamine 6G (R6G) as Raman active probe. Because of the existence of CTAB in the GO–AuNR substrate, the electronic transition efficiency has been greatly increased, which results in the significant improvement of SERS activity. A non-monotonous intensity change of SERS as a function of longitudinal surface plasmon resonance (SPR) wavelength has also been observed, which has been attributed to the aspect ratio-dependent competition between SPR and lightning rod effect.

  3. Surface and Interface Studies with Radioactive Ions

    CERN Multimedia

    Weber, A

    2002-01-01

    Investigations on the atomic scale of magnetic surfaces and magnetic multilayers were performed by Perturbed Angular Correlation (PAC) spectroscopy. The unique combination of the Booster ISOLDE facility equipped with a UHV beamline and the UHV chamber ASPIC (Apparatus for Surface Physics and Interfaces at CERN) is ideally suited for such microscopic studies. Main advantages are the choice of problem-oriented radioactive probes and the purity of mass-separated beams. The following results were obtained: $\\,$i) Magnetic hyperfine fields (B$_{hf}$) of Se on Fe, Co, Ni surfaces were determined. The results prompted a theoretical study on the B$_{hf}$ values of the 4sp-elements in adatom position on Ni and Fe, confirming our results and predicting unexpected behaviour for the other elements. $\\,$ii) Exemplarily we have determined B$_{hf}$ values of $^{111}$Cd at many different adsorption sites on Ni surfaces. We found a strong dependence on the coordination number of the probes. With decreasing coordination nu...

  4. Studies on the Surface Properties of MCM-41

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    MCM-41 materials with a well-ordered long-range structure, a large pore size and a high surface area have been synthesized. Their surface properties including the number and the nature of the surface hydroxyl groups and surface hydrophobicity/hydrophilicity have been investigated by means of 29Si MAS NMR and FT-IR spectra and TPD of probe molecules. The results clearly show that the surface of MCM-41 has an abundance of acidic silanol groups, and that the hydrophobicity/hydrophilicity can be modified by the introduction of Al and transition metals Ti, Cr, Ni and Fe into it.

  5. Soil, snow, weather, and sub-surface storage data from a mountain catchment in the rain–snow transition zone

    OpenAIRE

    P. R. Kormos; Marks, D.; Williams, C J; H. P. Marshall; P. Aishlin; D. G. Chandler; J. P. McNamara

    2014-01-01

    A comprehensive hydroclimatic data set is presented for the 2011 water year to improve understanding of hydrologic processes in the rain–snow transition zone. This type of data set is extremely rare in scientific literature because of the quality and quantity of soil depth, soil texture, soil moisture, and soil temperature data. Standard meteorological and snow cover data for the entire 2011 water year are included, which include several rain-on-snow (ROS) events. Surface so...

  6. Thermodynamics of helix-coil transitions studied by multicanonical algorithms

    CERN Document Server

    Okamoto, Y; Okamoto, Yuko; Hansmann, Ulrich H.E.

    1995-01-01

    Thermodynamics of helix-coil transitions in amino-acid homo-oligomers are studied by the recently proposed multicanonical algorithms. Homo-oligomers of length 10 are considered for three characteristic amino acids, alanine (helix former), valine (helix indifferent), and glycine (helix breaker). For alanine other lengths (15 and 20) are also considered in order to examine the length dependence. From one multicanonical production run with completely random initial conformations, we have obtained the lowest-energy conformations and various thermodynamic quantities (average helicity, Zimm-Bragg $s$ and $\\sigma$ parameters, free energy differences between helix and coil states, etc.) as functions of temperature. The results confirm the fact that alanine is helix-forming, valine is helix-indifferent, and glycine is helix-breaking.

  7. Vital Approach to Transition: Slovene Multiple Case Study

    Directory of Open Access Journals (Sweden)

    Suzanne Winbauer Catana

    2003-03-01

    Full Text Available This paper uses a multiple case study to suggest the effectiveness in application of an integrated model for the design of sustainable change strategies in high velocity environments and organizations. The model integrates awareness of current organizational cultural characteristics with leadership intent and strategy formation. The cultural analysis provides a lens through which diverse organizational values are exposed and stakeholders can assess organizational alignment with the external environment, organizational mission and future vision. Using the inherent differentiation of values as creative tensions, strategies are formulated for purposeful change to improve alignment. Leadership inquiry is used to suggest an alignment of personal intent with the strategic initiatives to project sustainable change. This Values, Inquiry, and Tensions Alignment for Leadership model (VITAL is applied as an intervention sequence which provides information, direction, and motivation for sustainable change in transition organizations and environments.

  8. A Study of Radiative Bottomonium Transitions using Converted Photons

    Energy Technology Data Exchange (ETDEWEB)

    Lees, J.P.; Poireau, V.; Prencipe, E.; Tisserand, V.; /Annecy, LAPP; Garra Tico, J.; Grauges, E.; /Barcelona U., ECM; Martinelli, M.; /INFN, Bari /Bari U.; Milanes, D.A.; /INFN, Bari; Palano, A.; Pappagallo, M.; /INFN, Bari /Bari U.; Eigen, G.; Stugu, B.; Sun, L.; /Bergen U.; Brown, D.N.; Kerth, L.T.; Kolomensky, Yu.G.; Lynch, G.; /UC, Berkeley; Koch, H.; Schroeder, T.; /Ruhr U., Bochum; Asgeirsson, D.J.; Hearty, C.; /British Columbia U. /Brunel U. /Novosibirsk, IYF /UC, Irvine /UC, Riverside /UC, Santa Barbara /UC, Santa Cruz /Caltech /Cincinnati U. /Colorado U. /Colorado State U. /Dortmund U. /Dresden, Tech. U. /Ecole Polytechnique /Edinburgh U. /INFN, Ferrara /INFN, Ferrara /Ferrara U. /INFN, Ferrara /Frascati /INFN, Genoa /Genoa U. /INFN, Genoa /INFN, Genoa /Genoa U. /INFN, Genoa /Indian Inst. Tech., Guwahati /Harvard U. /Harvey Mudd Coll. /Heidelberg U. /Humboldt U., Berlin /Imperial Coll., London /Iowa State U. /Iowa State U. /Johns Hopkins U. /Paris U., VI-VII /LLNL, Livermore /Liverpool U. /Queen Mary, U. of London /Royal Holloway, U. of London /Royal Holloway, U. of London /Louisville U. /Mainz U., Inst. Kernphys. /Manchester U. /Maryland U. /Massachusetts U., Amherst /MIT /McGill U. /INFN, Milan /Milan U. /INFN, Milan /INFN, Milan /Milan U. /Mississippi U. /Montreal U. /INFN, Naples /Naples U. /NIKHEF, Amsterdam /NIKHEF, Amsterdam /Notre Dame U. /Ohio State U. /Oregon U. /INFN, Padua /Padua U. /INFN, Padua /INFN, Padua /Padua U. /Paris U., VI-VII /INFN, Perugia /Perugia U. /INFN, Pisa /Pisa U. /INFN, Pisa /Pisa, Scuola Normale Superiore /INFN, Pisa /Pisa U. /INFN, Pisa /INFN, Pisa /Pisa U. /INFN, Pisa /Princeton U. /INFN, Rome /INFN, Rome /Rome U. /INFN, Rome /INFN, Rome /Rome U. /INFN, Rome /Rostock U. /Rutherford /DAPNIA, Saclay /SLAC /South Carolina U. /Southern Methodist U. /Stanford U., Phys. Dept. /SUNY, Albany /Tel Aviv U. /Tennessee U. /Texas Nuclear Corp., Austin /Texas U., Dallas /INFN, Turin /Turin U. /INFN, Trieste /Trieste U. /Valencia U. /Victoria U. /Warwick U. /Wisconsin U., Madison

    2011-08-15

    The authors use (111 {+-} 1) million {Upsilon}(3S) and (89 {+-} 1) million {Upsilon}(2S) events recorded by the BABAR detector at the PEP-II B-factory at SLAC to perform a study of radiative transitions betwen bottomonium states using photons that have been converted to e{sup +}e{sup -} pairs by the detector material. They observe {Upsilon}(3S) {yields} {gamma}{chi}{sub b0,2}(1P) decay, make precise measurements of the branching fractions for {chi}{sub b1,2}(1P, 2P) {yields} {gamma}{Upsilon}(1S) and {chi}{sub b1,2}(2P) {yields} {gamma}{Upsilon}(2S) decays, and search for radiative decay to the {eta}{sub b}(1S) and {eta}{sub b}(2S) states.

  9. The glass transition process in humid biopolymers. DSC study

    Energy Technology Data Exchange (ETDEWEB)

    Grunina, N A; Belopolskaya, T V; Tsereteli, G I [V.A. Fock Research Institute for Physics of Saint-Petersburg State University, 198504, Petrodvorets (Russian Federation)

    2006-05-15

    Thermal properties of native and denatured biopolymers with quite different chemical and steric structure (globular and fibrillar proteins, DNA, starches) were studied by means of differential scanning calorimetry in a wide range of temperatures and concentrations of water. It was shown that both native and denatured humid biopolymers are glassy systems. The glass transition temperature of these systems strongly depends on percentage of water, with water being simultaneously an intrinsic element of systems' ordered structure and a plasticizer of its amorphous state. On the base of the absolute values of heat capacities for biopolymer-water systems as a whole, heat capacities for biopolymers themselves were calculated as functions on water concentration at fixed temperatures. The S-shaped change of heat capacity observed on diagrams of state both for native and denatured biopolymers is the manifestation of biopolymers' passing through the vitrification region, as it occurs for denatured samples at heating.

  10. Aging studies for the ATLAS Transition Radiation Tracker (TRT)

    CERN Document Server

    Åkesson, T; Bondarenko, V; Capéans-Garrido, M; Catinaccio, A; Cwetanski, Peter; Danielsson, H; Dittus, F; Dolgoshein, B A; Dressnandt, N; Ebenstein, W L; Eerola, Paule Anna Mari; Farthouat, Philippe; Fedin, O; Froidevaux, D; Gavrilenko, I; Grichkevitch, Y; Gagnon, P; Hajduk, Z; Keener, P T; Kekelidze, G D; Konovalov, S; Kowalski, T; Kramarenko, V A; Laritchev, A; Lichard, P; Lundberg, B; Luehring, F C; Markina, I; Manara, A; McFarlane, K; Mitsou, V; Muraviev, S; Newcomer, F M; Ogren, H; Oh, S H; Olszowska, J; Peshekhonov, V D; Rembser, C; Romaniouk, A; Rhone, O; Rust, D R; Shchegelskii, V; Shmeleva, A; Smirnov, S; Smirnova, L N; Sosnovtsev, V V; Sutchkov, S; Tartarelli, F; Tikhomirov, V; Van Berg, R; Vassilieva, L; Wang, C; Williams, H H

    2003-01-01

    A summary of the aging and material validation studies carried out for the ATLAS Transition Radiation Tracker (TRT) is presented. Particular emphasis is put on the different phenomena observed in straw tubes operating with the chosen Xe/CF//4/CO//2 mixture. The most serious effects observed are silicon deposition on the anode wire and damage of the anode wire gold plating. Etching phenomena and active radical effects are also discussed. With a careful choice of all materials and components, and with good control of the water contamination in the active gas, the ATLAS TRT will operate reliably for 10 years at the LHC design luminosity. To demonstrate this fully, more work is still needed on the gas system purification elements, in particular to understand their interplay with the active species containing fluorine created in the avalanche process under irradiation.

  11. A new polarization model of changes in the work function for bare and covered transition metal surfaces

    Science.gov (United States)

    Shustorovich, E.; Baetzold, R. C.

    We suggest a new polarization mechanism for changes in the work function Δ φ for bare transition metal surfaces and those covered by electronegative adsorbates such as hydrogen or halogens. The mechanism, based on the p-d orbital rehybridization of the surface atoms, has been tested for the relevant metal slabs, within a Hückel-type LCAO MO approach, both analytically and computationally. We present the major results stressing the basic physics behind them. Some conceptual implications of the new model are discussed.

  12. Conducting a multicentre and multinational qualitative study on patient transitions.

    Science.gov (United States)

    Johnson, Julie K; Barach, Paul; Vernooij-Dassen, Myrra

    2012-12-01

    A multicentre, multinational research study requires careful planning and coordination to accomplish the aims of the study and to ensure systematic and rigorous examination of all project methods and data collected. The aim of this paper is to describe the approach we used during the HANDOVER Project to develop a multicentre, multinational research project for studying transitions of patient care while creating a community of practice for the researchers. We highlight the process used to assure the quality of a multicentre qualitative study and to create a codebook for data analysis as examples of attending to the community of practice while conducting rigorous qualitative research. Essential elements for the success of this multinational, multilanguage research project included recruiting a strong research team, explicit planning for decision-making processes to be used throughout the project, acknowledging the differences among the study settings and planning the protocols to capitalise upon those differences. Although not commonly discussed in reports of large research projects, there is an underlying, concurrent stream of activities to develop a cohesive team that trusts and respects one another's skills and that engage independent researchers in a group process that contributes to achieving study goals. We discuss other lessons learned and offer recommendations for other teams planning multicentre research.

  13. The Surface of Ice in the presence of Antifreeze Proteins studied by Atomic Force Microscopy

    Science.gov (United States)

    Zepeda, Salvador; Orme, Christine; Yeh, Yin

    2002-03-01

    The surface of ice has been a topic of interest for centuries. In particular, the surface structure and properties have been explored with the advent of new surface techniques. Several groups have convincingly shown a surface transition layer to exist between the solid-vapor interface as well as the solid-liquid interface. In addition, the characteristics of this region may be directly correlated with growth morphologies of ice. Certain peptide molecules have the ability to significantly alter the growth morphology of an ice crystal. Do these molecules simply disrupt this transition region? Or do they anchor themselves deep into it reaching the bulk-ice phase? And is there a similar mechanism by which they function? We use AFM to study the morphological changes to the true ice surface due to the presence antifreeze proteins. We will discuss the implications of our results on the longstanding debate to the above questions.

  14. Magnetic surface domain imaging of uncapped epitaxial FeRh(001) thin films across the temperature-induced metamagnetic transition

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Xianzhong; Matthes, Frank; Bürgler, Daniel E., E-mail: d.buergler@fz-juelich.de; Schneider, Claus M. [Peter Grünberg Institut, Electronic Properties (PGI-6) and Jülich-Aachen Research Alliance, Fundamentals of Future Information Technology (JARA-FIT), Forschungszentrum Jülich, D-52425 Jülich (Germany)

    2016-01-15

    The surface magnetic domain structure of uncapped epitaxial FeRh/MgO(001) thin films was imaged by in-situ scanning electron microscopy with polarization analysis (SEMPA) at various temperatures between 122 and 450 K. This temperature range covers the temperature-driven antiferromagnetic-to-ferromagnetic phase transition in the body of the films that was observed in-situ by means of the more depth-sensitive magneto-optical Kerr effect. The SEMPA images confirm that the interfacial ferromagnetism coexisting with the antiferromagnetic phase inside the film is an intrinsic property of the FeRh(001) surface. Furthermore, the SEMPA data display a reduction of the in-plane magnetization occuring well above the phase transition temperature which, thus, is not related to the volume expansion at the phase transition. This observation is interpreted as a spin reorientation of the surface magnetization for which we propose a possible mechanism based on temperature-dependent tetragonal distortion due to different thermal expansion coefficients of MgO and FeRh.

  15. Magnetic surface domain imaging of uncapped epitaxial FeRh(001 thin films across the temperature-induced metamagnetic transition

    Directory of Open Access Journals (Sweden)

    Xianzhong Zhou

    2016-01-01

    Full Text Available The surface magnetic domain structure of uncapped epitaxial FeRh/MgO(001 thin films was imaged by in-situ scanning electron microscopy with polarization analysis (SEMPA at various temperatures between 122 and 450 K. This temperature range covers the temperature-driven antiferromagnetic-to-ferromagnetic phase transition in the body of the films that was observed in-situ by means of the more depth-sensitive magneto-optical Kerr effect. The SEMPA images confirm that the interfacial ferromagnetism coexisting with the antiferromagnetic phase inside the film is an intrinsic property of the FeRh(001 surface. Furthermore, the SEMPA data display a reduction of the in-plane magnetization occuring well above the phase transition temperature which, thus, is not related to the volume expansion at the phase transition. This observation is interpreted as a spin reorientation of the surface magnetization for which we propose a possible mechanism based on temperature-dependent tetragonal distortion due to different thermal expansion coefficients of MgO and FeRh.

  16. Study of Transition from Laminar to Turbulent Boundary Layer on a Tilted Flat Plate Using Heat Transfer Measurements

    Institute of Scientific and Technical Information of China (English)

    E.Sanz; C.Nicot; R.Point; F.Plaza

    2007-01-01

    The boundary layer transition over a flat tilted plate has been studied by means of heat transfer measurements. A heat flux sensor has been developed, in order to measure the efficiency of convective heat transfer for various types of surfaces or flows. Its operation at constant temperature allows direct and fast measurements of heat flux. The present paper reports the development of the sensor and presents its application to the study of transition in a boundary layer depending on the angle of incidence of the external flow. An exponential relationship between critical Reynolds number and pressure gradient parameter has been found.

  17. Wetting transitions of simple liquid films adsorbed on selfassembled monolayer substrates: an ellipsometric study

    Science.gov (United States)

    Batchelder, D. N.; Cheng, Y. L.; Evans, S. D.; Henderson, J. R.

    We report on an ellipsometric experimental study designed to explore the relevance of the wetting phase diagram predicted by liquid state physics of basic models, to the wide class of simple organic liquid films that adsorb from saturated vapour onto planar substrates at room temperature. The wetting properties are explored by measuring adsorption isotherms in the approach to saturation, in particular, for adsorption of n -hexane on a variety of specially constructed substrates (self-assembled monolayers) spanning a wide range of surface energy, and by carrying out the microscopic equivalent of contact angle experiments at saturation. We locate a wetting transition, which in our case is continuous, and then study its properties in detail. The general prediction of the wetting phase diagram, that wetting transitions should be ubiquitous in nature and readily located via control over the substrate field, is supported by our data, but the quantitative nature of the thick film adsorption regime is not in agreement with Lifshitz theory. This conclusion supports the work of a variety of earlier related studies, but contrasts with recent results for adsorption onto the surface of water. In addition, the correlation length determined from our complete wetting adsorption isotherms is mesoscopic, suggesting that equilibrium statistical mechanics of simple models of inhomogeneous fluids cannot explain the data.

  18. Study of shape transitions in the neutron-rich Os isotopes

    Energy Technology Data Exchange (ETDEWEB)

    John, Philipp R.; Lunardi, Santo [Dipartimento di Fisica e Astronomia, Universita degli Studi di Padova, Padua (Italy); INFN Sezione di Padova, Padua (Italy); Modamio, Victor; Valiente-Dobon, Jose Javier [INFN Laboratori Nazionali di Legnaro, Legnaro (Italy); Mengoni, Daniele [Dipartimento di Fisica e Astronomia, Universita degli Studi di Padova, Padua (Italy)

    2013-07-01

    The nuclei with A ∼ 190 between Hf and Pt exhibit a great variety of nuclear phenomena, including K-isomeric states, triaxiality and shape transitions across isotopic and isotonic chains. Of particular interest is the transition from axially symmetric deformed, prolate (γ = 0 {sup circle}) to oblate (γ = 60 {sup circle}) shapes in the Os isotopic chain. While a study of the neutron-rich {sup 194}Os nucleus populated via deep-inelastic reactions suggests a prolate shape for its yrast states, an other study proposed an oblate shape for the ground state of {sup 198}Os by comparing the excitation energies of the first and second 2{sup +} states. For {sup 196}Os, the even-even isotope lying between the two, both an oblate and a prolate shape were predicted by microscopic many-body and Total Routhian Surface calculations, respectively. To further elucidate this shape transition and to refine the nuclear models, the key nucleus {sup 196}Os was investigated through gamma-spectroscopy using the AGATA demonstrator and the large acceptance heavy ion spectrometer PRISMA at LNL, Italy. A two nucleon transfer from a {sup 198}Pt target to a stable {sup 82}Se beam was utilized to populate medium-high spin states of {sup 196}Os. The current status of the analysis including preliminary results is presented.

  19. Surface and Mechanical studies of Bismaleimide coatings

    OpenAIRE

    Bhattacharyya, A. S.; Paul, D; Dutta, P. P.; Bhattacharjee, G.

    2015-01-01

    Bismaleimide (BMI) resins are a new breed of thermosetting resins used mainly for high temperature applications and have major usage in aerospace. BMI polymer coatings were deposited on aluminum and mild steel substrates. The effect of corrosion on mild steel and aluminum by Ringers Solution and there protection using BMI coatings were observed. X-ray diffraction studies showed crystalline nature of the BMI coatings. Surface contact angle measurements were carried out using goniometer.

  20. First Principles Studies of ABO3 Perovskite Surfaces and Nanostructures

    Science.gov (United States)

    Pilania, Ghanshyam

    Perovskite-type complex oxides, with general formula ABO 3, constitute one of the most prominent classes of metal oxides which finds key applications in diverse technological fields. In recent years, properties of perovskites at reduced dimensions have aroused considerable interest. However, a complete atomic-level understanding of various phenomena is yet to emerge. To fully exploit the materials opportunities provided by nano-structured perovskites, it is important to characterize and understand their bulk and near-surface electronic structure along with the electric, magnetic, elastic and chemical properties of these materials in the nano-regime, where surface and interface effects naturally play a dominant role. In this thesis, state-of-the-art first principles computations are employed to systematically study properties of one- and two-dimensional perovskite systems which are of direct technological significance. Specifically, our bifocal study targets (1) polarization behavior and dielectric response of ABO3 ferroelectric nanowires, and (2) oxygen chemistry relevant for catalytic properties of ABO3 surfaces. In the first strand, we identify presence of novel closure or vortex-like polarization domains in PbTIO3 and BaTiO3 ferroelectric nanowires and explore ways to control the polarization configurations by means of strain and surface chemistry in these prototypical model systems. The intrinsic tendency towards vortex polarization at reduced dimensions and the underlying driving forces are discussed and previously unknown strain induced phase transitions are identified. Furthermore, to compute the dielectric permittivity of nanostructures, a new multiscale model is developed and applied to the PbTiO3 nanowires with conventional and vortex-like polarization configurations. The second part of the work undertaken in this thesis is comprised of a number of ab initio surface studies, targeted to investigate the effects of surface terminations, prevailing chemical

  1. Managing Expectations in the Transition to Proof of Concept Studies.

    Science.gov (United States)

    Kieber-Emmons, Thomas; Makhoul, Issam; Pennisi, Angela; Siegel, Eric R; Emanuel, Peter D; Monzavi-Karbassi, Bejotaloh; Steplewski, Zenon; Beck, J Thaddeus; Hutchins, Laura F

    2017-01-01

    As we move away from the traditional chemotherapy era to targeted therapy, the validity of old assessment paradigms associated with therapeutics are being raised in the context of immunotherapy. The old paradigm required elaborating on the toxicity assessment, with no expectation of efficacy in early phase trials. Safety data from Phase 1 and 2 studies with many immunotherapeutics show limited toxicities and draw attention to the need to demonstrate efficacy in the early evaluation of new agents. Literature searches indicate that molecular oncology mechanistic-based agents are being linked with molecular disease status and clinical benefit. Biomarkers and other endpoints are being employed to accomplish this. Perspectives for a meaningful context of integrating biomarkers and clinical trial design are reviewed. The design and conduct of clinical trials have not been fully adjusted to the new era of personalized oncology, and so we are in transition. A part of this transition is the management of expectations and trial designs that need to be considered relative to preclinical experience in the development of therapeutics. For example, pathological complete response is now considered a surrogate marker for favorable prognosis in breast cancer patients who are treated in the neoadjuvant setting. This surrogate marker is tied to novel agents' mechanistic characteristics with no preclinical counterpart. The old paradigm considers patients equal with similar chances to respond to treatments, but the new paradigm considers patient's heterogeneity, a major fact that informs the design of clinical trials. By linking every treatment to a mechanism of action and to the presence of a specific biomarker, new trials are going to have more subjects who are likely to respond to the treatment. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  2. Effect of hydrolyzed whey protein on surface morphology, water sorption, and glass transition temperature of a model infant formula.

    Science.gov (United States)

    Kelly, Grace M; O'Mahony, James A; Kelly, Alan L; O'Callaghan, Donal J

    2016-09-01

    Physical properties of spray-dried dairy powders depend on their composition and physical characteristics. This study investigated the effect of hydrolyzed whey protein on the microstructure and physical stability of dried model infant formula. Model infant formulas were produced containing either intact (DH 0) or hydrolyzed (DH 12) whey protein, where DH=degree of hydrolysis (%). Before spray drying, apparent viscosities of liquid feeds (at 55°C) at a shear rate of 500 s(-1) were 3.02 and 3.85 mPa·s for intact and hydrolyzed infant formulas, respectively. On reconstitution, powders with hydrolyzed whey protein had a significantly higher fat globule size and lower emulsion stability than intact whey protein powder. Lactose crystallization in powders occurred at higher relative humidity for hydrolyzed formula. The Guggenheim-Anderson-de Boer equation, fitted to sorption isotherms, showed increased monolayer moisture when intact protein was present. As expected, glass transition decreased significantly with increasing water content. Partial hydrolysis of whey protein in model infant formula resulted in altered powder particle surface morphology, lactose crystallization properties, and storage stability.

  3. Asymmetries in transition metal XPS spectra: metal nanoparticle structure, and interaction with the graphene-structured substrate surface.

    Science.gov (United States)

    Sacher, E

    2010-03-16

    Transition-metal XPS spectra have traditionally been considered to possess a natural asymmetry, extending to the high-binding-energy side. This is based on the fact that these spectra have generally been found experimentally to have such an asymmetry, as well as on the confirmation of asymmetry offered by the Doniach-Sunjić equation, an equation based on the proposal that the conduction electron scattering amplitude for interband absorption or emission in metals, at the Fermi level, is a singularity. Our discovery that metal nanoparticles, prepared under vacuum and characterized without exposure to air, have symmetric peaks, which become asymmetric with time, informed us that these peak asymmetries have other sources. On the basis of our belief that all metal spectra are composed of symmetric peaks, where the asymmetries are attributed to overlapping minor peaks that are consistent with known physical and chemical phenomena associated with that metal, we have shown that, for the metals that we have studied, these asymmetries contain much information, otherwise unavailable, on the structures, contaminants, oxidation, and interfacial interactions of nanoparticle surfaces. The existence of this information has been demonstrated for several metals, and its value is shown by its use in explaining the strong interfacial bonding of the nanoparticles with substrates having graphene structures. A possible future research direction is offered in the field of metal-metal interactions in nanoparticle alloys.

  4. Stable isotopes of transition and post-transition metals as tracers in environmental studies

    Science.gov (United States)

    Bullen, Tomas D.; Baskaran, Mark

    2011-01-01

    The transition and post-transition metals, which include the elements in Groups 3–12 of the Periodic Table, have a broad range of geological and biological roles as well as industrial applications and thus are widespread in the environment. Interdisciplinary research over the past decade has resulted in a broad understanding of the isotope systematics of this important group of elements and revealed largely unexpected variability in isotope composition for natural materials. Significant kinetic and equilibrium isotope fractionation has been observed for redox sensitive metals such as iron, chromium, copper, molybdenum and mercury, and for metals that are not redox sensitive in nature such as cadmium and zinc. In the environmental sciences, the isotopes are increasingly being used to understand important issues such as tracing of metal contaminant sources and fates, unraveling metal redox cycles, deciphering metal nutrient pathways and cycles, and developing isotope biosignatures that can indicate the role of biological activity in ancient and modern planetary systems.

  5. Technology Transition and Adoption: A Study in Search of Metrics for Evaluating Transition

    Science.gov (United States)

    2010-12-01

    budget pressures escalating as a result of the recession, there is even less room for error. In a conference hosted by Credit Suisse and Aviation Week...between fundamental discoveries and their military use (DARPA, 2010). Credited for the invention of the internet, the first stealth fighter (DARPA...organization itself measures transition. For example, in the research conducted for this report, technologies received credit on whether they

  6. Fermi surface studies of Co-based Heusler alloys: Ab-initio study

    Science.gov (United States)

    Ram, Swetarekha; Kanchana, V.

    2013-02-01

    The electronic, Fermi surface (FS) and magnetic properties of ferromagnetic Heusler alloys Co2XY (X = Cr, Mn, Fe; Y=Al, Ga) have been investigated by means of first principles calculation. Out of these compounds, Co2CrAl is found to be perfectly half-metallic (HM) at ambient. Under pressure HM to nearly HM (NHM) transition is observed around 75 GPa for Co2CrAl and NHM to HM transition is observed around 40 GPa and 18 GPa for Co2CrGa and Co2MnAl, respectively, while no transition is observed for other compounds under study and is also analyzed from the FS studies. The states at the Fermi level in the majority spin are strongly hybridized Co-d and X-d like states. The majority band FS topology change is observed under pressure for the compounds where we observe a transition, while the minority band FS remain unaltered under pressure for all compounds except in Co2FeGa, where we observed an electron sheet at X point instead of hole pocket at Γ point.

  7. Quantum dynamics study of singlet-triplet transitions in s-trans-1,3-butadiene

    Science.gov (United States)

    Nikoobakht, Behnam; Köppel, Horst

    2016-05-01

    The intersystem crossing dynamics of s-trans-1,3-butadiene in its lowest singlet and triplet states is studied theoretically, employing a fully quantal approach for the first time. The electronic states 21Ag, 11Bu, 13Bu and 13Ag, which interact vibronically and via the spin-orbit coupling are treated in the calculation, thus covering the lowest spin-forbidden electronic transitions. Up to five nuclear degrees of freedom, including out-of-plane dihedral angles are included in our investigation. The calculation of potential energy surfaces relies on the CASPT2 method, and the evaluation of spin-orbit coupling matrix elements using the full two-electron Breit-Pauli Hamiltonian is performed by utilizing the MRCI wavefunction. The latter dependence on the nuclear coordinates is included for the first time. An electronic population transfer on the sub-picosecond time scale due to intersystem crossing is obtained, a mechanism that can contribute to the singlet-triplet transitions in the electron energy loss spectrum of s-trans-1, 3-butadiene. It is found that the dependence of the spin-orbit coupling on the out-of-plane coordinates plays a dominant role in these singlet-triplet transitions. The amount of population transfer to the 13Ag and 13Bu states is roughly of the same order of magnitude.

  8. Theoretical studies of potential energy surfaces and computational methods

    Energy Technology Data Exchange (ETDEWEB)

    Shepard, R. [Argonne National Laboratory, IL (United States)

    1993-12-01

    This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. This difficult challenge is met with general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions, are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.

  9. 3-dimensional lattice studies of the electroweak phase transition at M$_{Higgs}$ $\\appprox$ 70 GeV

    CERN Document Server

    Gürtler, M; Kripfganz, J; Perlt, H; Schiller, A

    1996-01-01

    We study the electroweak phase transition by lattice simulations of an effective 3--dimensional theory, for a Higgs mass of about 70 GeV. Exploiting, among others, a variant of the equal weight criterion of phase equilibrium, we obtain transition temperature, latent heat and surface tension, and compare with M_H approx 35 GeV. In the broken phase masses and Higgs condensates are compared to perturbation theory. For the symmetric phase, bound state masses and the static force are determined.

  10. Study of the deconfinement phase transition in a finite volume with massive particles: Hydrodynamics of the system near the transition

    Energy Technology Data Exchange (ETDEWEB)

    Ghenam, L.; Djoudi, A. Ait El [Laboratoire de Physique des Particules et Physique Statistique, Ecole Normale Superieure - Kouba, B.P. 92, 16050, Vieux Kouba, Algiers (Algeria)

    2012-06-27

    We study the finite size and finite mass effects for the thermal deconfinement phase transition in Quantum Chromodynamics (QCD), using a simple model of coexistence of hadronic (H) gas and quark-gluon plasma (QGP) phases in a finite volume. We consider the equations of state of the two phases with the QGP containing two massless u and d quarks and massive s quarks, and a hadronic gas of massive pions, and we probe the system near the transition. For this, we examine the behavior of the most important hydrodynamical quantities describing the system, at a vanishing chemical potential ({mu}= 0), with temperature and energy density.

  11. Surface-Controlled Orientational Transitions in Elastically Strained Films of Liquid Crystal That Are Triggered by Vapors of Toluene.

    Science.gov (United States)

    Bedolla Pantoja, Marco A; Abbott, Nicholas L

    2016-05-25

    We report the fabrication of chemically patterned microwells that enable the rapid and facile preparation (by spin coating and patterned dewetting) of thin films of liquid crystals (LCs) that have precise thicknesses (0.7-30 μm), are supported on chemically defined substrates, and have free upper surfaces. We use these microwells to prepare elastically strained nematic LC films supported on silica glass, gold, or polystyrene substrates and thereby characterize the response of the strained LC films to vapors of toluene. We report that low concentrations of toluene vapor (LC to lower the anchoring energy of the LC on these substrates, thus allowing the elastic energy of the strained LC film to drive the LC films through an orientational transition. The central role of the toluene-induced change in surface anchoring energy is supported by additional experiments in which the response of the nematic LC to changes in film thickness and substrate identity are quantified. A simple thermodynamic model captures these trends and yielded estimates of anchoring energies (8-22 μJ/m(2)). Significantly, the orientational transitions observed in these strained LC thin films occur at concentrations of toluene vapor that are almost 1 order of magnitude below those which lead to bulk phase transitions, and they are not triggered by exposure to water vapor. Overall, these results hint at principles for the design of responsive LC-based materials that can be triggered by concentrations of aromatic, volatile organic compounds that are relevant to human health.

  12. Recent aging studies for the ATLAS transition radiation tracker

    CERN Document Server

    Capéans-Garrido, M; Anghinolfi, F; Arik, E; Baker, O K; Baron, S; Benjamin, D; Bertelsen, H; Bondarenko, V; Bychkov, V; Callahan, J; Cardiel-Sas, L; Catinaccio, A; Cetin, S A; Cwetanski, Peter; Dam, M; Danielsson, H; Dittus, F; Dologshein, B; Dressnandt, N; Driouichi, C; Ebenstein, W L; Eerola, Paule Anna Mari; Farthouat, Philippe; Fedin, O; Froidevaux, D; Gagnon, P; Grichkevitch, Y; Grigalashvili, N S; Hajduk, Z; Hansen, P; Kayumov, F; Keener, P T; Kekelidze, G D; Khristatchev, A; Konovalov, S; Koudine, L; Kovalenko, S; Kowalski, T; Kramarenko, V A; Krüger, K; Laritchev, A; Lichard, P; Luehring, F C; Lundberg, B; Maleev, V; Markina, I; McFarlane, K W; Mialkovski, V; Mindur, B; Mitsou, V A; Morozov, S; Munar, A; Muraviev, S; Nadtochy, A; Newcorner, F M; Ogren, H; Oh, S H; Olszowska, J; Passmore, S; Patritchev, S; Peshekhonov, V D; Petti, R; Price, M; Rembser, C; Rohne, O; Romaniouk, A; Rust, D R; Ryabov, Yu; Ryzhov, V; Shchegelskii, V; Seliverstov, D M; Shin, T; Shmeleva, A; Smirnov, S; Sosnovtsev, V V; Soutchkov, V; Spiridenkov, E; Szczygiel, R; Tikhomirov, V; Van Berg, R; Vassilakopoulos, V I; Vassilieva, L; Wang, C; Williams, H H; Zalite, A

    2004-01-01

    The transition radiation tracker (TRT) is one of the three subsystems of the inner detector of the ATLAS experiment. It is designed to operate for 10 yr at the LHC, with integrated charges of similar to 10 C/cm of wire and radiation doses of about 10 Mrad and 2 multiplied by 10**1**4 neutrons/cm**2. These doses translate into unprecedented ionization currents and integrated charges for a large-scale gaseous detector. This paper describes studies leading to the adoption of a new ionization gas regime for the ATLAS TRT. In this new regime, the primary gas mixture is 70%Xe-27%CO**2-3%O**2. It is planned to occasionally flush and operate the TRT detector with an Ar-based ternary mixture, containing a small percentage of CF**4, to remove, if needed, silicon pollution from the anode wires. This procedure has been validated in realistic conditions and would require a few days of dedicated operation. This paper covers both performance and aging studies with the new TRT gas mixture. 12 Refs.

  13. The Impact of Transitional Kindergarten on Kindergarten Readiness. A Report from the Study of California's Transitional Kindergarten Program: Executive Summary

    Science.gov (United States)

    American Institutes for Research, 2015

    2015-01-01

    Transitional kindergarten--the first year of a two-year kindergarten program for California children born between September 2 and December 2--is intended to better prepare young five-year-olds for Kindergarten and ensure a strong start to their educational career. The goal of this study was to measure the success of the program by determining the…

  14. Exactly solvable model for the roughening transition of a crystal surface

    NARCIS (Netherlands)

    Beijeren, H. van

    1977-01-01

    An exactly solvable model of the crystal-vacuum interface is constructed which exhibits a roughening transition. The model is obtained as a special limit of a ferromagnetic Ising model and it is isomorphic to the symmetric six-vertex model. Some of the thermodynamic properties of the system are

  15. studies on transition metal complexes of herbicidal compounds. ii

    African Journals Online (AJOL)

    a

    II: TRANSITION METAL COMPLEXES OF DERIVATIZED 2-CHLORO-4- ... Several compounds of this class like atrazine, simazine, prometryn, aziprotryn, etc. .... dissolve in water and most of the common polar organic solvents. ... coordination.

  16. Understanding of catalysis on early transition metal oxide-based catalysts through exploration of surface structure and chemistry during catalysis using in-situ approaches

    Energy Technology Data Exchange (ETDEWEB)

    Tao, Franklin [Univ. of Kansas, Lawrence, KS (United States). Dept. of Chemical and Petroleum Engineering. Dept. of Chemistry

    2015-09-14

    Two main categories of heterogeneous catalysts are metal and metal oxide which catalyze 80% chemical reactions at solid-gas and solid-liquid interfaces. Metal oxide catalysts are much more complicated than metal catalysts. The reason is that the cations of the metal atoms could exhibit a few different oxidation states on surface of the same catalyst particle such as Co3O4 or change of their oxidation states under different reactive environments. For a metal catalyst, there is only one oxidation state typically. In addition, surface of a metal oxide can be terminated with multiple surface functionalities including O atoms with different binding configurations and OH group. For metal, only metal atoms are exposed typically. Obviously, the complication of surface chemistry and structure of a metal oxide makes studies of surface of an oxide catalyst very challenging. Due to the complication of surface of a meal oxide, the electronic and geometric structures of surface of a metal oxide and the exposed species have received enormous attention since oxide catalysts catalyze at least 1/3 chemical reactions in chemical and energy industries. Understanding of catalytic reactions on early transition metal oxide-based catalysts is fundamentally intriguing and of great practical interest in energy- and environment-related catalysis. Exploration of surface chemistry of oxide-based catalysts at molecular level during catalysis has remained challenging though it is critical in deeply understanding catalysis on oxide-based catalysts and developing oxide-based catalysts with high activity and selectivity. Thus, the overall objective of this project is to explore surface chemistry and structure of early transition metal oxide-based catalysts through in-situ characterization of surface of catalysts, measurements of catalytic performances, and then build an intrinsic correlation of surface chemistry and structure with their catalytic performances in a few

  17. Relaxation times of nanoscale deformations on the surface of a polymer thin film near and below the glass transition

    Science.gov (United States)

    Papaléo, R. M.; Leal, R.; Carreira, W. H.; Barbosa, L. G.; Bello, I.; Bulla, A.

    2006-09-01

    We report on measurements of relaxation times of nanometer-sized deformations resulting from the impact of individual energetic ions on poly(methyl methacrylate) surfaces at temperatures close to and below the glass transition Tg . The temporal evolution of the dimensions of the deformations is well described by a stretched exponential function, but with relaxation times τ(T) many orders of magnitude smaller than bulk values at the same T . The local Tg was around 86°C , roughly 30°C below the conventional bulk Tg . At the vicinity of the local Tg , τ(T) follows the Vogel-Fulcher type of T dependence, but at lower T a transition towards a less steep behavior is seen.

  18. Effects of surface oxygen on charge storage in high surface area early transition-metal carbides and nitrides

    Science.gov (United States)

    Djire, Abdoulaye; Ajenifujah, Olabode T.; Sleightholme, Alice E. S.; Rasmussen, Paul; Thompson, Levi T.

    2015-02-01

    The effect of surface oxygen on the physical and electrochemical properties of high surface area Mo, V and W carbides and nitrides has been investigated. These materials hold promise for use in supercapacitors and other electrochemical conversion devices. The carbides and nitrides were synthesized using a temperature programmed reaction method and passivated to avoid bulk oxidation on exposure to air. The passivated materials were activated in 0.3 mol dm-3 NaOH solution to remove the oxygen-rich passivation layer. This activation resulted in significant changes in the electrochemical stabilities and capacitances. The surface areas for the Mo and W-based materials were higher after activation, with the effect ranging from an 11% increase for Mo2N to a 208% increase for W2C. An increase in pore volume and mesopore density was also observed for most of the materials. Interestingly, the VC and W2C, which were electrochemically unstable in acidic electrolyte in their passivated form, were stable after activation. The capacitances of all of the materials were increased after activation with the effect ranging from 48% for Mo2N to a 79% increase for (α + β)-Mo2C. This activation process could be used to improve the performance of carbide and nitride-based supercapacitor electrode materials.

  19. Effect of metallic and hyperbolic metamaterial surfaces on electric and magnetic dipole emission transitions

    DEFF Research Database (Denmark)

    Ni, X.; Naik, G. V.; Kildishev, A. V.

    2011-01-01

    Spontaneous emission patterns of electric and magnetic dipoles on different metallic surfaces and a hyperbolic metamaterial (HMM) surface were simulated using the dyadic Green’s function technique. The theoretical approach was verified by experimental results obtained by measuring angular......-dependent emission spectra of europium ions on top of different films. The results show the modified behavior of electric and magnetic dipoles on metallic and HMM surfaces. The results of numerical calculations agree well with experimental data....

  20. Study of Electric Monopole Transitions in $^{76,78}$Kr

    CERN Multimedia

    2002-01-01

    In the run at ISOLDE performed last August we completed the study of the decay properties of the $ 0 ^{+} _{2} $ level in $ ^{76, 78, 80}$Kr by measuring the lifetime of the $ 0 ^{+} _{2} $ level in $^{76}$Kr. This was done by applying the $\\beta \\gamma\\gamma$ (t) fast timing method to the $\\beta^{+} $-decay of $^{76}$Rb. For the first time the method was applied to proton-rich nuclei at ISOLDE. This required some special modifications of the experimental set-up previously used for the case of $\\beta^{-}$-decay due to the presence of intense annihilation radiation. The experiment has been successful and enough data have been collected for the determination of the lifetime. The analysis is in progress. From a very preliminary estimate it would appear that the lifetime value falls in the range 20-60 ps. Combining this value with the previously measured ratio \\[\\frac{B(E0; 0^{+}_{2} \\rightarrow 0^{+}_{1})}{B(E2; 0^{+}_{2} \\rightarrow 2^{+}_{1})}\\] It is possible to extract an estimate of the monopole transition...

  1. Photoabsorption Assignments for the C̃(1)B2 ← X̃(1)A1 Vibronic Transitions of SO2, Using New Ab Initio Potential Energy and Transition Dipole Surfaces.

    Science.gov (United States)

    Kumar, Praveen; Jiang, Bin; Guo, Hua; Kłos, Jacek; Alexander, Millard H; Poirier, Bill

    2017-02-09

    The high resolution spectroscopy of the SO2 molecule is of great topical interest, in a wide variety of contexts ranging from origins of higher life, to astrophysics of the interstellar medium, to environmental chemistry. In particular, the C̃(1)B2 ← X̃(1)A1 UV photoabsorption spectrum has received considerable attention. This spectrum exhibits a highly regular progression of ∼20 or so strong peaks, spaced roughly 350 cm(-1) apart, which is comparable to the C̃(1)B2 bending vibrational frequency. Accordingly, they have for decades been largely attributed to the (1, v2('), 2) ← (0, 0, 0) bend progression. Using a highly accurate new ab initio potential energy surface (PES) for the C̃(1)B2 state, we compute vibrational energy levels and wave functions, and compare with a photoabsorption calculation obtained using the same PES and corresponding C̃(1)B2 ← X̃(1)A1 transition dipole surface (TDS). We find that the above putative assignment is incorrect, contradicting even general qualitative trends-thus necessitating a very different dynamical picture for this highly unusual molecule.

  2. Alkali metal and simple gas atom adsorption and coadsorption on transition metal surfaces

    CERN Document Server

    Norris, A G

    2000-01-01

    system is formed by adsorption of potassium or cesium on the Ni(100)c(2x2)-O overlayer. The difficulty of the structural fit is compounded' by the size of the unit cell. In this study, Anomalous Scattering was used to investigate whether there is a contribution from the nickel substrate to the reconstruction. Measurements of the fractional order rods at 10 eV and 200 eV below the nickel K edge (8333 eV) showed no discernible differences and involvement of the nickel substrate in the reconstruction can be eliminated. Alkali metal coadsorption systems represent a step along the pathway from simple model adsorbate overlayers to more technologically relevant real systems. Such is their complexity, however, that very few systems have been solved structurally. Presented here are SXRD and STM investigations of two such systems. The first study involves potassium adsorption on the Ni(100)(2x2)p4g-N surface, where a clock reconstruction is present with the nickel substrate atoms rotated in alternate clockwise and anti...

  3. A KINEMATIC STUDY OF FINSWIMMING AT SURFACE

    Directory of Open Access Journals (Sweden)

    Pier-Giorgio Zanone

    2004-06-01

    Full Text Available Finswimming is a sport of speed practiced on the surface or underwater, in which performance is based on whole-body oscillations. The present study investigated the undulatory motion performed by finswimmers at the surface. This study aiming to analyze the influence of the interaction of gender, practice level, and race distance on selected kinematic parameters. Six elite and six novices finswimmers equipped with joints markers (wrist, elbow, shoulder, hip, knee, and ankle were recorded in the sagittal plane. The position of these anatomical marks was digitized at 50 Hz. An automated motion analysis software yielded velocity, vertical amplitude, frequency, and angular position. Results showed that stroke frequency decreased whereas the mean amplitude of all joints increased with increasing race distance (p < 0.01. Mean joint amplitude for the upper limbs (wrist, elbow and shoulder was smaller for experts than for novices. Whereas that of the ankle was larger, so that the oscillation amplitude increased from shoulder to ankle. Elite male finswimmers were pitching more acutely than female. Moreover, elite male finswimmers showed a smaller knee bending than novices and than elite females (p < 0.01. This indicated that elite male finswimmers attempt to reduce drag forces thanks to a weak knee bending and a low upper limbs pitch. To sum up, gender, expertise, and race distance affect the performance and its kinematics in terms frontal drag. Expertise in finswimming requires taking advantage of the mechanical constraints pertaining to hydrodynamic constraints in order to optimize performance

  4. MODIS Surface Temperatures for Cryosphere Studies (Invited)

    Science.gov (United States)

    Hall, D. K.; Comiso, J. C.; DiGirolamo, N. E.; Shuman, C. A.; Riggs, G. A.

    2013-12-01

    We have used Moderate-resolution Imaging Spectroradiometer (MODIS) land-surface temperature (LST) and ice-surface temperature (IST) products for several applications in studies of the cryosphere. A climate-quality climate data record (CDR) of the IST of the Greenland ice sheet has been developed and was one of the data sources used to monitor the extreme melt event covering nearly the entire Greenland ice sheet on 11 - 12 July 2012. The IST CDR is available online for users to employ in models, and to study temperature distributions and melt trends on the ice sheet. We continue to assess accuracy of the IST product through comparative analysis with air temperature data from the NOAA Logan temperature sensor at Summit Station, Greenland. We find a small offset between the air temperature and the IST with the IST being slightly lower which is consistent with findings of other studies. The LST data product has been applied in studies of snow melt in regions where snow is a significant water resource. We have used LST data in seasonally snow-covered areas such as the Wind River Range, Wyoming, to monitor the relationship between LST and seasonal streamflow. A close association between a sudden and sustained increase in LST and complete snowmelt, and between melt-season maximum LST and maximum daily streamflow has been documented. Use of LST and MODIS snow-cover and products in hydrological models increases the accuracy of the modeled prediction of runoff. The IST and LST products have also been applied to study of sea ice, e.g. extent and concentration, and lake ice, such as determining ice-out dates, and these efforts will also be described.

  5. Scaling at the selective withdrawal transition through a tube suspended above the fluid surface.

    Science.gov (United States)

    Cohen, Itai; Nagel, Sidney R

    2002-02-18

    In the selective withdrawal experiment fluid is withdrawn through a tube with its tip suspended a distance S above an unperturbed two-fluid interface. At low withdrawal rates, Q, the interface forms a steady state hump and only the upper fluid is withdrawn. When Q is increased (or S decreased), the interface undergoes a transition so that the lower fluid is entrained with the upper one, forming a thin steady-state spout. Near this discontinuous transition the hump curvature becomes very large and displays power-law scaling behavior. This scaling is used to show that steady-state profiles for humps at different flow rates and tube heights can all be scaled onto a single similarity profile.

  6. The first order phase-transition of polycrystal solid surfaces with nanothickness

    Institute of Scientific and Technical Information of China (English)

    Y.A. Minaev

    2006-01-01

    The fundamental equations of thermodynamics of a film have been used for describing a fundamental property of solid crystalline materials i.e. the first-order phase transition on the grain boundaries by the formation of two-dimensional liquid. The generalized equation that is obtained is used for calculating the premelting temperature of any metal, which has a value in the range of 0.55-0.86 of the melting point. The experimental diffusion coefficient of nitrogen in steel at premelting temperature is the same as in the liquid phase. The described phenomenon of phase transition on the grain boundaries decreases in case of radical modification of the existing process engineering of handling metals. It also provides a precise physical explanation to the super plasticity of fine-structure metal alloys.

  7. Dynamic Behaviors and Energy Transition Mechanism of Droplets Impacting on Hydrophobic Surfaces

    Directory of Open Access Journals (Sweden)

    Qiaogao Huang

    2016-01-01

    Full Text Available The wettability of hydrophobic surfaces and the dynamic behaviors of droplets impacting on hydrophobic surfaces are simulated using a lattice Boltzmann method, and the condition for the rebound phenomenon of droplets impacting on solid surfaces is analyzed. The results show that there is a linear relationship between the intrinsic contact angle and the interaction strength of fluid-wall particles. For hydrophobic surfaces with the same intrinsic contact angle, the micromorphology can increase the surface hydrophobicity, especially the hierarchical micromorphology. The dynamic behaviors of droplets impacting on solid surfaces are affected by the wettability. The surface hydrophobicity is stronger, and the rebound phenomenon occurs easier. If the droplet’s kinetic energy is greater than the sum of the surface energy and the minimum conversion gravitational potential energy when the spreading and shrinking finish, the rebound phenomenon will occur. As the hydrophobic surface’s viscous dissipation is much smaller than the hydrophilic surface’s, the droplet still has high kinetic energy after the spreading and shrinking, which is advantageous to rebound for droplets.

  8. Statistical mechanics study on wetting behaviors of Ne on Mg surface

    Science.gov (United States)

    Zhou, S.; Zhang, M.

    2017-04-01

    Wetting behavior of Ne adsorbed on a Mg surface, first investigated by means of a grand canonical Monte Carlo method in a previous publication (M. J. Bojan, G. Stan, S. Curtarolo, W. A. Steele, and M. W. Cole, Phys. Rev. E, 1999, 59, 864), is again studied by means of classical density functional theory. The Ne-Ne interaction is taken to be of the Lennard-Jones form, while the Ne-surface interaction is derived from an electronic density functional theory. The wetting phase diagram is calculated, and the isotherm shapes, energy and structural properties of the adsorbed films are examined. The present calculations indicate that the system exhibits first-order pre-wetting transition at temperatures above a wetting temperature of Tw≈24 K, and below a critical pre-wetting temperature of Tpwc≈25.09 K. The present findings include (i) in the pre-wetting temperature region, the pre-wetting transition is mixed with many layering transitions; after pre-wetting, the film thickness discontinuously increases (due to frequent occurrences of the layering transitions) and eventually diverges as the chemical potential approaches and eventually equals the saturation value. (ii) Occurrence of the layering transition remains above Tpwc, and the increase of the film thickness with the chemical potential is discontinuous. (iii) Below the wetting temperature, the layering transitions frequently occur and tend to gather together more closely as the saturation is approached.

  9. Geometry of the valence transition induced surface reconstruction of Sm(0001)

    CERN Document Server

    Lundgren, E; Nyholm, R; Torrelles, X; Rius, J; Delin, A; Grechnev, A; Eriksson, O; Konvicka, C; Schmid, M; Varga, P

    2002-01-01

    We present a structural determination of the surface reconstruction of the Sm(0001) surface using surface x-ray diffraction, scanning tunneling microscopy, and {\\it ab initio} calculations. The reconstruction is associated with a large (22%) expansion of the atomic radius for the top monolayer surface Sm atoms. The mechanism driving the surface reconstruction in Sm is unique among all elements and is connected to the strong correlations of the $4f$ electrons in Sm and the intermediate valence observed in certain Sm compounds. The atoms constituting the top monolayer of Sm(0001) have vastly different chemical properties compared to the layer underneath and behave as if they were an adsorbate of a different chemical species.

  10. Wettability studies of topologically distinct titanium surfaces.

    Science.gov (United States)

    Kulkarni, Mukta; Patil-Sen, Yogita; Junkar, Ita; Kulkarni, Chandrashekhar V; Lorenzetti, Martina; Iglič, Aleš

    2015-05-01

    Biomedical implants made of titanium-based materials are expected to have certain essential features including high bone-to-implant contact and optimum osteointegration, which are often influenced by the surface topography and physicochemical properties of titanium surfaces. The surface structure in the nanoscale regime is presumed to alter/facilitate the protein binding, cell adhesion and proliferation, thereby reducing post-operative complications with increased lifespan of biomedical implants. The novelty of our TiO2 nanostructures lies mainly in the high level control over their morphology and roughness by mere compositional change and optimisation of the experimental parameters. The present work focuses on the wetting behaviour of various nanostructured titanium surfaces towards water. Kinetics of contact area of water droplet on macroscopically flat, nanoporous and nanotubular titanium surface topologies was monitored under similar evaporation conditions. The contact area of the water droplet on hydrophobic titanium planar surface (foil) was found to decrease during evaporation, whereas the contact area of the droplet on hydrophobic nanorough titanium surfaces practically remained unaffected until the complete evaporation. This demonstrates that the surface morphology and roughness at the nanoscale level substantially affect the titanium dioxide surface-water droplet interaction, opposing to previous observations for microscale structured surfaces. The difference in surface topographic nanofeatures of nanostructured titanium surfaces could be correlated not only with the time-dependency of the contact area, but also with time-dependency of the contact angle and electrochemical properties of these surfaces.

  11. Studies of Transition Metal Complexes Using Dynamic NMR Techniques.

    Science.gov (United States)

    Coston, Timothy Peter John

    Available from UMI in association with The British Library. This Thesis is primarily concerned with the quantitative study of fluxional processes in, predominantly platinum(IV) complexes, with the ligands 1,1,2,2-tetrakis(methylthio)ethane (MeS)_2CHCH(SMe)_2 , and 1,1,2,2-tetrakis(methylthio)ethene (MeS) _2C=C(SMe)_2. Quantitative information relating to the energetics of these processes has been obtained by a combination of one- and two-dimensional NMR techniques. Chapter One provides an introduction to the background of fluxional processes in transition metal complexes together with data concerning the energetics of the processes that have already been studied by NMR techniques. Chapter Two provides a thorough grounding in NMR techniques, in particular those concerned with the quantitative measurement of rates involved in chemical exchange processes. A description of the use of 2D EXSY NMR spectroscopy in obtaining rate data is given. The properties of the magnetic isotope of platinum are given in Chapter Three. A general survey is also given of some additional compounds that have already been studied by platinum-195 spectroscopy. Chapter Four is concerned with the quantitative study of low temperature (complexes (PtXMe_3 (MeS)_2CHCH(SMe) _2) (X = Cl, Br, I). These complexes were studied by dynamic nuclear magnetic resonance and the information regarding the rates of sulphur inversion was obtained by complete band-shape analysis. Chapter Five is concerned with high temperature (>333 K) fluxionality, of the previous complexes, as studied by a combination of one- and two -dimensional NMR techniques. Aside from obtaining thermodynamic parameters for all the processes, a new novel mechanism is proposed. Chapter Six is primarily concerned with the NMR investigation of the new dinuclear complexes ((PtXMe _3)_2(MeS) _2CHCH(SMe)_2) (X = Cl, Br, I). The solution properties have been established and thermo-dynamic parameters obtained for low and high temperature

  12. Major Successes of Theory-and-Experiment-Combined Studies in Surface Chemistry and Heterogeneous Catalysis.

    Energy Technology Data Exchange (ETDEWEB)

    Somorjai, Gabor A.; Li, Yimin

    2009-11-21

    Experimental discoveries followed by theoretical interpretations that pave the way of further advances by experimentalists is a developing pattern in modern surface chemistry and catalysis. The revolution of modern surface science started with the development of surface-sensitive techniques such as LEED, XPS, AES, ISS and SIMS, in which the close collaboration between experimentalists and theorists led to the quantitative determination of surface structure and composition. The experimental discovery of the chemical activity of surface defects and the trends in the reactivity of transitional metals followed by the explanations from the theoretical studies led to the molecular level understanding of active sites in catalysis. The molecular level knowledge, in turn, provided a guide for experiments to search for new generation of catalysts. These and many other examples of successes in experiment-and-theory-combined studies demonstrate the importance of the collaboration between experimentalists and theorists in the development of modern surface science.

  13. Q-values of mirror transitions for fundamental interaction studies

    CERN Multimedia

    The $Ft$ values for the $0^{+} \\rightarrow 0^{+}$ superallowed $\\beta$-transitions currently provide the best test of the CVC hypothesis, and the most precise determination of the V$_{ud}$ element of the CKM matrix. Recent experimental advances, including direct mass measurements with Penning traps, have led to the precision in the corrected $Ft$ values being dominated by the theoretical corrections rather than experiment. An alternative route are the isospin $T$=1/2 mirror transitions where experimental uncertainties dominate over the theoretical inputs and which can provide an independent test of CVC, and ultimately an independent evaluation of V$_{ud}$. We propose mass measurements of 4 different mirror transitions aiming for a precision of better than 100eV on the ${Q}$-values.

  14. A Study of English News from the Perspective of Transitivity

    Institute of Scientific and Technical Information of China (English)

    秦彦萍

    2013-01-01

    News is closely related with people’s lives and has the function of describing facts and conveying messages to the pub⁃lic. News is required to be true, swift and accurate and has formed its own language system. Based on the experiential function theory of functional grammar and its main device—transitivity, this thesis analyzes the transitivity processes in the two disaster news samples and two celebrity news samples from New York Times. It will further prove the applicability and operability of transi⁃tivity theory in news analysis.

  15. Physicochemical Studies of the Sea Surface Microlayer.

    Science.gov (United States)

    Zhengbin; Liansheng; Zhijian; Jun; Haibing

    1998-08-15

    The sea surface microlayer and its thickness are theoretically analyzed. A multiple-layer model of the sea surface microlayer is proposed. Through in situ and laboratory imitation experiments using glass plate, rotating drum, screen, and funnel samplers, the relationships between pH, surface tension, the concentrations of dissolved trace metals Cu and Pb, phosphate, and particulate and sampling thicknesses are carefully investigated. The apparent sampling thickness of the sea surface microlayer is determined to be 50 +/- 10 µm, which is basically consistent with the mean thickness of the liquid boundary film in the models of gas exchange across the sea surface. Copyright 1998 Academic Press.

  16. The transition radiation. 2. experimental study of the optical transition radiation; Le rayonnement de transition: 2. etude experimentale du rayonnement de transition optique

    Energy Technology Data Exchange (ETDEWEB)

    Couillaud, Ch.; Haouat, G.; Seguin, S.; Striby, S

    1999-07-01

    Optical-transition-radiation-based diagnostics have been widely used for many years on electron accelerators in order to measure beam energy and transverse and longitudinal emittances. These diagnostics are very attractive for high brightness electron beams used as drivers for radiation sources. Such diagnostics have been performed on the ELSA facility (18 MeV electron energy, 100 A peak current) using both a single interface and an OTR-Wartski interferometer. We present the accelerator, the experimental set-up and the method for analyzing the OTR angular distribution. Then, the experimental results are described and compared with those from the three gradient method. In addition, we present a beam energy measurement using OTR interferogram analysis. (author)

  17. Fast wettability transition from hydrophilic to superhydrophobic laser-textured stainless steel surfaces under low-temperature annealing

    Science.gov (United States)

    Ngo, Chi-Vinh; Chun, Doo-Man

    2017-07-01

    Recently, the fabrication of superhydrophobic metallic surfaces by means of pulsed laser texturing has been developed. After laser texturing, samples are typically chemically coated or aged in ambient air for a relatively long time of several weeks to achieve superhydrophobicity. To accelerate the wettability transition from hydrophilicity to superhydrophobicity without the use of additional chemical treatment, a simple annealing post process has been developed. In the present work, grid patterns were first fabricated on stainless steel by a nanosecond pulsed laser, then an additional low-temperature annealing post process at 100 °C was applied. The effect of 100-500 μm step size of the textured grid upon the wettability transition time was also investigated. The proposed post process reduced the transition time from a couple of months to within several hours. All samples showed superhydrophobicity with contact angles greater than 160° and sliding angles smaller than 10° except samples with 500 μm step size, and could be applied in several potential applications such as self-cleaning and control of water adhesion.

  18. Squeezing molecular thin alkane lubrication films between curved solid surfaces with long-range elasticity: Layering transitions and wear

    DEFF Research Database (Denmark)

    Sivebæk, Ion Marius; Samoilov, V. N.; Persson, B. N. J.

    2003-01-01

    The properties of alkane lubricants confined between two approaching solids are investigated by a model that accounts for the curvature and the elastic properties of the solid surfaces. We consider linear alkane molecules of different chain lengths, C3H8, C4H10, C8H18, C9H20, C10H22, C12H26 and C14......H30 confined between smooth gold surfaces. In most cases we observe well defined molecular layers develop in the lubricant film when the width of the film is of the order of a few atomic diameters. An external squeezing-pressure induces discontinuous, thermally activated changes in the number n...... of lubricant layers. We find that with increasing alkane chain length, the transition from n to n-1 layers occurs at higher pressure, as expected based on the increasing wettability ~or spreading pressure with increasing chain length. Thus, the longer alkanes are better boundary lubricants than the shorter...

  19. Electron beam-formed ferromagnetic defects on MoS2 surface along 1 T phase transition

    Science.gov (United States)

    Han, Sang Wook; Park, Youngsin; Hwang, Young Hun; Jekal, Soyoung; Kang, Manil; Lee, Wang G.; Yang, Woochul; Lee, Gun-Do; Hong, Soon Cheol

    2016-12-01

    1 T phase incorporation into 2H-MoS2 via an optimal electron irradiation leads to induce a weak ferromagnetic state at room temperature, together with the improved transport property. In addition to the 1T-like defects, the electron irradiation on the cleaved MoS2 surface forms the concentric circle-type defects that are caused by the 2 H/1 T phase transition and the vacancies of the nearby S atoms of the Mo atoms. The electron irradiation-reduced bandgap is promising in vanishing the Schottky barrier to attaining spintronics device. The simple method to control and improve the magnetic and electrical properties on the MoS2 surface provides suitable ways for the low-dimensional device applications.

  20. Surfaces of III-V semiconductors studied by scanning tunneling microscopy and scanning luminescence

    Science.gov (United States)

    Chizhov, Ilya Yu

    The investigation of semiconductor surfaces on an atomic scale is of key importance for research areas such as the growth of thin films and low-dimensional objects by epitaxial techniques. Surfaces of III-V semiconductors, especially GaAs(001) surface, hold a central position in semiconductor surface science due to their extremely wide use in the growth of heterostructure-based electronic and optoelectronic devices. This work describes the results of experimental studies of (001) surfaces of two III-V semiconductors, GaAs and InAs, using scanning tunneling microscopy (STM) and scanning tunneling luminescence (STL). For STL studies an optical detection system consisting of an optical spectrometer (replacable by a photomultiplier tube), electronics, an IBM PC computer and acquisition software has been added to an existing STM (Omicron). The system is capable of recording luminescence images of surfaces and the acquisition of optical spectra of STM-induced luminescence. Application of STL to GaAs(001) surfaces has revealed that atomic-scale features, such as steps, domain boundaries etc., do not give any contrast in luminescence images, while larger objects, such as arsenic islands, do produce a pronounced contrast. The work in STL has helped to identify several key problems that have to be solved in order to make STL a valuable analytical technique. The STM studies of reconstructions on the GaAs(001) surface, which has a fairly complicated phase diagram, have concentrated on two major phase transitions, from As-rich c(4× 4) to As-rich (2× 4) phase and from As-rich (2× 4) to Ga-rich (4× 2) phase. The first transition has been found to proceed through an intermediate (4× 3)/c(4× 6) phase which has been previously identified as having (2× 3) symmetry. The second transition has been found to involve the formation of (3× 6) and (4× 6) multi-domain phases. The local structure and composition of these phases have been analyzed in detail and a comprehensive dynamic

  1. Structural and spectroscopic studies of surfaces

    CERN Document Server

    Laitenberger, P

    1996-01-01

    and on a 10ML thick Ar spacer layer, a remarkable substrate dependence is revealed. A new STM-based technique for fabricating simple metal-structures with dimensions in the 10-100nm regime which are partially electrically isolated from their environment was developed in collaboration with Dr. L. A. Silva. This technique employs the STM tip as a mechanical nanofabrication tool to machine gaps into a thin metallic film deposited on an insulating substrate, which laterally confine and electrically isolate the desired metal regions. Several metal structures, such as nanoscale wires and pads, were successfully created. Finally, the conceptual basis and present stage of construction of a new surface analytical tool, the Scanning Probe Energy Loss Spectrometer (SPELS), is discussed. The SPELS offers the exciting prospect of collecting structural as well as spectroscopic information with a spatial resolution of a few nanometres. Once successfully developed, it will be ideally suited for spectroscopic studies of nanos...

  2. DFT-GGA errors in NO chemisorption energies on (111) transition metal surfaces: Possible origins and correction schemes

    CERN Document Server

    Huang, Xu

    2013-01-01

    Here we investigate whether well-known DFT-GGA errors in predicting the chemisorption energy ($E_{\\rm chem}$) of CO on transition metal surfaces manifest in analogous NO chemisorption systems. To verify the occurrence of DFT-GGA overestimation of the back-donation mechanism in NO Chemisorption, we use electronic structure analysis to show that the partially filled molecular NO 2$\\pi^{*}$ orbital rehybridizes with the transition metal $d$-band to form new bonding and anti-bonding states. We relate the back-donation charge transfer associated with chemisorption to the promotion of an electron from the 5$\\sigma$ orbital to the 2$\\pi^{*}$ orbital in the gas-phase NO G$^{2}\\Sigma^{-}\\leftarrow \\rm{X}^{2}\\Pi$ excitation. We establish linear relationships between $E_{\\rm chem}$ and $\\Delta E_{\\rm G\\leftarrow X}$ and go on to formulate an $E_{\\rm chem}$ correction scheme in the style of Mason {\\it et al.}, {[Physical Review B {\\bf 69}, 161401(R)]}. We apply the NO $E_{\\rm chem}$ correction method to the (111) surface...

  3. The Nuclear Shape Phase Transitions Studied within the Geometric Collective Model

    Directory of Open Access Journals (Sweden)

    Khalaf A. M.

    2013-04-01

    Full Text Available In the framework of the Geometric Collective Model (GCM, quantum phase transition between spherical and deformed shapes of doubly even nuclei are investigated. The validity of the model is examined for the case of lanthanide chains Nd / Sm and actinide chains Th / U. The parameters of the model were obtained by performing a computer simulated search program in order to obtain minimum root mean square deviations be- tween the calculated and the experimental excitation energies. Calculated potential en- ergy surfaces (PES’s describing all deformation effects of each nucleus are extracted. Our systematic studies on lanthanide and actinide chains have revealed a shape transi- tion from spherical vibrator to axially deformed rotor when moving from the lighter to the heavier isotopes.

  4. Nanocrystals in compression: unexpected structural phase transition and amorphization due to surface impurities

    Science.gov (United States)

    Liu, Gang; Kong, Lingping; Yan, Jinyuan; Liu, Zhenxian; Zhang, Hengzhong; Lei, Pei; Xu, Tao; Mao, Ho-Kwang; Chen, Bin

    2016-06-01

    We report an unprecedented surface doping-driven anomaly in the compression behaviors of nanocrystals demonstrating that the change of surface chemistry can lead to an interior bulk structure change in nanoparticles. In the synchrotron-based X-ray diffraction experiments, titania nanocrystals with low concentration yttrium dopants at the surface are found to be less compressible than undoped titania nanocrystals. More surprisingly, an unexpected TiO2(ii) phase (α-PbO2 type) is induced and obvious anisotropy is observed in the compression of yttrium-doped TiO2, in sharp contrast to the compression behavior of undoped TiO2. In addition, the undoped brookite nanocrystals remain with the same structure up to 30 GPa, whereas the yttrium-doped brookite amorphizes above 20 GPa. The abnormal structural evolution observed in yttrium-doped TiO2 does not agree with the reported phase stability of nano titania polymorphs, thus suggesting that the physical properties of the interior of nanocrystals can be controlled by the surface, providing an unconventional and new degree of freedom in search for nanocrystals with novel tunable properties that can trigger applications in multiple areas of industry and provoke more related basic science research.We report an unprecedented surface doping-driven anomaly in the compression behaviors of nanocrystals demonstrating that the change of surface chemistry can lead to an interior bulk structure change in nanoparticles. In the synchrotron-based X-ray diffraction experiments, titania nanocrystals with low concentration yttrium dopants at the surface are found to be less compressible than undoped titania nanocrystals. More surprisingly, an unexpected TiO2(ii) phase (α-PbO2 type) is induced and obvious anisotropy is observed in the compression of yttrium-doped TiO2, in sharp contrast to the compression behavior of undoped TiO2. In addition, the undoped brookite nanocrystals remain with the same structure up to 30 GPa, whereas the yttrium

  5. Multi-transition study of the peculiar merger Arp 299

    Science.gov (United States)

    Jiao, Qian; Zhu, Ming

    2017-08-01

    We present a multi-transition study to investigate the physical properties of dust and molecular gas in the archetypical merger Arp 299 by using data including James Clerk Maxwell Telescope (JCMT) 850 and 450 μm observations, Herschel 500, 350, 250, 160 and 70 μm continuum maps, as well as the CO(3-2), CO(4-3) low-J CO lines and CO(11-10), CO(13-12), CO(14-13) high-J CO lines. The CO(3-2) and CO(4-3) lines are observed by JCMT, and the CO(11-10), CO(13-12), CO(14-13) lines are available on the Herschel Science Archive. The resolution of the Herschel Spectral and Photometric Imaging Receiver (SPIRE) Fourier transform spectrometer (FTS) CO(11-10) data is similar to that of the JCMT CO(3-2) line, while the resolution of the SPIRE/FTS CO(13-12) and Photodetector Array Camera and Spectrometer (PACS) CO(14-13) data is similar to that of JCMT CO(4-3), allowing us to obtain accurate line ratios of {I}{{CO}({{11-10}})}/{I}{{CO}({{3-2}})}, {I}{{CO}({{13-12}})}/{I}{{CO}({{4-3}})} and {I}{{CO}({{14-13}})}/{I}{{CO}({{4-3}})}. By modeling the spectral energy distribution of the continuum data, we conclude that two components (cold and warm) exist in the dust, with the warm component occupying a small percent of the total dust mass. We further use a radiative transfer analysis code, RADEX, to calculate the density, temperature and column density of warm gas in the central region, which shows that the kinetic temperature {T}{{kin}} is in the range 110 to 150 K and hydrogen density n({{{H}}}{{2}}) is in the range {10}4.7-{10}5.5{{{cm}}}{{-3}}. We show that the hot dust is located in the central region of IC 694 with a radius of ˜ 4″ and estimate that the warm gas mass is in the range 3.8× {10}7{M}⊙ to 7.7× {10}7{M}⊙ , which contains 5.0%-15.0% of the total H2 mass for the region of IC 694. We also calculate the star formation rate of the galaxy in particular, which is much higher than that of the Milky Way.

  6. Midlife Career Transitions of Men Who Are Scientists and Engineers: A Narrative Study

    Science.gov (United States)

    Liu, Yosen; Englar-Carlson, Matt; Minichiello, Victor

    2012-01-01

    This article summarizes the results of a qualitative study of career transition experiences of middle-aged male scientists and engineers in the current socioeconomic environment in the United States. The study addresses the effects of the transitions from psychosocial perspectives. The authors selected participants from research organizations,…

  7. Computational studies of heterogeneous and homogeneous catalysis by late transition metals

    Science.gov (United States)

    Kua, Jeremy Soo Pin

    To design new catalysts that meet the environmental, materials and energy concerns of modern society, it is vital to understand the fundamental mechanisms involved in catalytic reactions. This thesis focuses on using quantum mechanical methods to determine the mechanisms for several critical catalytic processes in chemical industry. Late transition metals are widely used as heterogeneous catalysts involving organic substrates. To lay a foundation for developing an orbital view useful for reasoning about surface reactions, we have developed the interstitial electron model (IEM) for bonding in platinum described in Chapter 1. To test the validity of the model cluster chosen to represent the surface, we studied the chemistry of C1 and C2 hydrocarbons, for which the most single-crystal experimental data is available, as described in Chapter 2. In Chapter 3, we extend this model to the second and third row Group VHI transition metals (Ir, Os, Pd, Rh, Ru) and develop a thermochemical group additivity framework for hydrocarbons on metal surfaces similar to the Benson scheme so useful for gas phase hydrocarbons. This provides a potentially powerful technique for deriving a mechanistic understanding on complex hydrocarbon reactions on catalytic surfaces, applicable to hydrocarbon reforming processes. An advantage of direct methanol fuel cells (DMFCs) over the internal combustion engines is to avoid the environmental damage caused by the latter. Chapter 4 describes our studies on electrocatalysis of methanol oxidation in direct methanol fuel cells. In particular, we focus on the role of different metals at the anode as alloys and as promoters for various aspects of the reaction converting methanol and water to CO2and energy. One of the most important challenges is to find ways to utilize the enormous resources in methane around the world as the fundamental feedstock for the chemical and energy industries. Perhaps the most promising progress in developing low

  8. A preliminary design study on an acoustic muffler for the laminar flow transition research apparatus

    Science.gov (United States)

    Abrahamson, A. L.

    1984-01-01

    An acoustic muffler design of a research tool for studying laminar flow and the mechanisms of transition, the Laminar Flow and Transition Research Apparatus (LFTRA) is investigated. Since the presence of acoustic pressure fluctuations is known to affect transition, low background noise levels in the test section of the LFTRA are mandatory. The difficulties and tradeoffs of various muffler design concepts are discussed and the most promising candidates are emphasized.

  9. Towards understanding a mechanism for reversible hydrogen storage: theoretical study of transition metal catalysed dehydrogenation of sodium alanate.

    Science.gov (United States)

    Ljubić, Ivan; Clary, David C

    2010-04-28

    On the basis of density functional theory and coupled-cluster CCSD(T) calculations we propose a mechanism of the dehydrogenation of transition metal doped sodium alanate. Insertion of two early 3d-transition metals, scandium and titanium, both of which are promising catalysts for reversible hydrogen storage in light metal hydrides, is compared. The mechanism is deduced from studies on the decomposition of a model system consisting of one transition metal atom and two NaAlH(4) units. Subsequently, the significance of such minimal cluster model systems to the real materials is tested by embedding the systems into the surface of the NaAlH(4) crystal. It is found that the dehydrogenation proceeds via breaking of the bridge H-Al bond and consequent formation of intermediate coordination compounds in which the H(2) molecule is side-on (eta(2)-) bonded to the transition metal centre. The total barrier to the H(2) release is thus dependent upon both the strength of the Al-H bond to be broken and the depth of the coordinative potential. The analogous mechanism applies for the recognized three successive dehydrogenation steps. The gas-phase model structures embedded into the surface of the NaAlH(4) crystal exhibit an unambiguous kinetic stability and their general geometric features remain largely unchanged.

  10. Surface Shear Viscosity and Phase Transitions of Monolayers at the Air-Water Interface

    Science.gov (United States)

    Relini, A.; Ciuchi, F.; Rolandi, R.

    1995-08-01

    The canal method has been employed to measure the in-plane steady shear viscosity of monolayers of bolaform lipids extracted from the membrane of the thermophilic microorganism Sulfolobus solfataricus. Monolayers were formed with the polar lipid extract (PLE), which is a mixture of several bolaform lipids, each one endowed with two nonequivalent polar headgroups. Viscosities were obtained from the measured flows by using the equation introduced by Joly; this equation contains a semiempirical parameter A, which takes into account the monolayer-subphase mechanical coupling. Measuring the flows for two different substances (PLE and oleic acid) and channel widths, the monolayer viscosities and the parameter A were determined at the same time. The analysis of the viscosity data according to the free area model shows evidences of the molecular conformational changes matching monolayer phase transitions.

  11. COSTER-KRONIG TRANSITIONS IN HOLLOW ATOMS CREATED DURING HIGHLY-CHARGED ION-SURFACE INTERACTIONS

    NARCIS (Netherlands)

    LIMBURG, J; DAS, J; HOEKSTRA, R; MORGENSTERN, R

    1994-01-01

    We present high resolution KLL Auger spectra emerging from collisions of H-like and metastable He-like C, N, and O on a B-doped Si(100) surface. In combination with the high resolution electron spectroscopy, Hartree-Fock calculations allow us to succesfully identify KLL Auger electrons arising from

  12. Dipole moment surfaces of the CH4 + •X → CH3• + HX (X = F, Cl) reactions from atomic dipole moment surfaces, and the origins of the sharp extrema of the dipole moments near the transition states.

    Science.gov (United States)

    Matta, Chérif F; Sowlati-Hashjin, Shahin; Bandrauk, André D

    2013-08-15

    The partitioning of the dipole moment of an isolated molecule or that of a reacting system is reviewed and applied to a dynamic reacting system whereby the system's dipole moment surface is constructed in parallel to its potential energy surface. The dipole moment surface is then decomposed into two origin-independent surfaces: (1) an atomic polarization (AP) surface and a charge transfer (CT) surface. The dipole moment surface as well as its two composing AP and CT surfaces are all further broken down into atomic and/or group contributions with the aid of the quantum theory of atoms in molecules (QTAIM). This approach is applied to the title's laser-induced chemical reactions [CH4 + (•)X → CH3(•) + HX (X = F, Cl)] previously studied by Bandrauk et al. [ J. Chem. Phys. 2004 , 121 , 7764 - 7775 ], and which were found to exhibit marked peaks in the dipole moment and in the polarizability tensor component at (or near) the transition state. These peaks afford a means to control the kinetics of these reactions with the proper adjustment of an external laser field intensity and phase. The entrance channel potentials of these reactions have recently been probed by photodetachment spectroscopy by Bowman and collaborators [ J. Chem. Phys. 2011 , 134 , 191102_1 - 4 ]. The understanding of the origin of the peaks in the dipole moment can provide, eventually, an additional layer of control in the design of reactions tunable by external fields through the proper selection of the reactants to maximize the field-molecule interaction.

  13. A thin transition film formed by plasma exposure contributes to the germanium surface hydrophilicity

    Science.gov (United States)

    Shumei, Lai; Danfeng, Mao; Zhiwei, Huang; Yihong, Xu; Songyan, Chen; Cheng, Li; Wei, Huang; Dingliang, Tang

    2016-09-01

    Plasma treatment and 10% NH4OH solution rinsing were performed on a germanium (Ge) surface. It was found that the Ge surface hydrophilicity after O2 and Ar plasma exposure was stronger than that of samples subjected to N2 plasma exposure. This is because the thin GeO x film formed on Ge by O2 or Ar plasma is more hydrophilic than GeO x N y formed by N2 plasma treatment. A flat (RMS direct wafer bonding. Project supported by the Key Project of Natural Science Foundation of China (No. 61534005), the National Science Foundation of China (No. 61474081), the National Basic Research Program of China (No. 2013CB632103), the Natural Science Foundation of Fujian Province (No. 2015D020), and the Science and Technology Project of Xiamen City (No. 3502Z20154091).

  14. [Phase transition analysis of ancient bronze mirror surface tin amalgam in heating].

    Science.gov (United States)

    Zhang, Shao-yun; Qin, Ying

    2010-10-01

    Taking advantage of theta-theta scanning (vertical goniometer) sealed and ceramic X-ray tube full-automatic diffractometer, which can be heated and detected at the same time when the temperature is between normal temperature and 1200 degrees C, and X-ray fluorescence, and combining surface feature with character, high tin bronze mirror which had been daubed "tin amalgam" was detected and analyzed. It can prove that phase with Hg will disappear gradually when the sample is heated to the temperature higher than the boiling point of Hg; It indicates that bronze surface cannot be as a proof of "tin amalgam" used whether it contains Hg, moreover, it is not necessary that bronze mirror is covered with "tin amalgam" in terms of application.

  15. The impact of surface morphology on the magnetovolume transition in magnetocaloric LaFe11.8Si1.2

    Directory of Open Access Journals (Sweden)

    A. Waske

    2016-10-01

    Full Text Available First order magnetocaloric materials reach high entropy changes but at the same time exhibit hysteresis losses which depend on the sample’s microstructure. We use non-destructive 3D X-ray microtomography to understand the role of surface morphology for the magnetovolume transition of LaFe11.8Si1.2. The technique provides unique information on the spatial distribution of the volume change at the transition and its relationship with the surface morphology. Complementary Hall probe imaging confirms that on a morphologically complex surface minimization of strain energy dominates. Our findings sketch the way for a tailored surface morphology with low hysteresis without changing the underlying phase transition.

  16. Transitioning MODIS to VIIRS observations for Land: Surface Reflectance results, Status and Long-term Prospective

    Science.gov (United States)

    Vermote, E.

    2015-12-01

    Surface reflectance is one of the key products from VIIRS and as with MODIS, is used in developing several higher-order land products. The VIIRS Surface Reflectance (SR) IP is based on the heritage MODIS Collection 5 product (Vermote et al. 2002). The quality and character of surface reflectance depends on the accuracy of the VIIRS Cloud Mask (VCM) and aerosol algorithms and of course on the adequate calibration of the sensor. Early evaluation of the VIIRS SR product in the context of the maturity of the operational processing system known as the Interface Data Processing System (IDPS), has been a major focus of work to-date, but is now evolving into the development of a VIIRS suite of Climate Data Records produced by the NASA Land Science Investigator Processing System (SIPS). We will present the calibration performance and the role of the surface reflectance in calibration monitoring, the performance of the cloud mask with a focus on vegetation monitoring (no snow conditions), the performance of the aerosol input used in the atmospheric correction with quantitative results of the performance of the SR product over AERONET sites. Based on those elements and further assessment, we will address the readiness of the SR product for the production of higher-order land products such as Vegetation Indices, Albedo and LAI/FPAR, the its application to agricultural monitoring and in particular the integration of VIIRS data into the global agricultural monitoring (GLAM) system developed at UMd. Finally from the lessons learned, we will articulate a set of critical recommendations to ensure consistency and continuity of the JPSS mission with the MODIS data record.

  17. Simple Adsorbates on Transition Metal Surfaces: A Joint Chemical and Physical Approach

    Science.gov (United States)

    1989-02-28

    commonly treated with benzotriazole ( BTA ) to inhibit corrosion. BTA is thought to lose a proton at N1 to the oxide coating, which is present on...commercially 5 available copper, through the formation of water. BTA ° is proposed to bind to the surface through the nitrogen lone pairs, rather thaii...bound copper-pyridine complexes exist, but only a few r- bound species have been found. It is unclear whether BTA - lies parallel or perpendicular to the

  18. Wenzel to Cassie transition during droplet impingement on a superhydrophobic surface

    Science.gov (United States)

    Clavijo, Cristian E.; Crockett, Julie; Maynes, Daniel

    2016-11-01

    Superhydrophobic surfaces offer many industrial advantages such as drag reduction and self-cleaning behavior as long as the liquid remains suspended above the composite solid/gas interface (Cassie state). These advantages are hindered when liquid penetrates the gas cavities (Wenzel state), and this is commonly referred to as impalement. Current efforts to drive impaled liquid out of, or dewet, the cavities—such as boiling or mechanical vibrations—are locally disruptive to the flow. In this work, we reveal that passive dewetting is possible during droplet impingement on micropillar substrates under the right thermodynamical conditions. Exploration included substrates with pillar-to-pillar spacing of 8 and 16 μ m , pillar diameters of 3 and 6 μ m , and pillar heights of 4 to 8 μ m and 8 to 18 μ m , respectively. The substrate temperature range considered was 23 mechanism are formulated based on evaporation and surface energy. First-order models are consequently constructed, revealing that dewetting does not occur due to evaporation, but is caused by surface energy gradients at the interface. Dissipation in the flow is taken into account due to hydrodynamic and nonhydrodynamic mechanisms; the latter is found to dominate resistance.

  19. Evidence of a Classical Localization Transition for a Particle Bound to a Periodic Elastic Surface

    Science.gov (United States)

    Haydock, Roger

    2000-05-01

    The phase space for elastic motion of a particle bound to a surface has the minimal three dimensions required for chaos, however this leaves open the question of whether periodicity of the surface is sufficient to ensure diffusion. The calculations reported here suggest that the answer to this question is no, and that chaotic motion can produce classical localization, even in a periodic system. In this work Liouville's equation for the classical evolution of a distribution of particles is solved by tridiagonalizing the Liouvillian operator in a basis of functions on phase space. The long-time behavior of this evolution is given by the asymptotic properties of a continued fraction constructed from the tridiagonal form of the Liouvillian, and the macroscopic properties of the system arise from the limits in which functions become uniform over phase space and the frequencies of their fluctuations go to zero. A model for the elastic motion of atoms physisorbed on a crystalline surface is solved numerically, and the results suggest that the atoms are almost certainly localized in finite regions, which may have fractal boundaries, even when the atoms have sufficient kinetic energy to overcome the barriers between neighboring sites.

  20. Magnetic phase transition in confined MnO nanoparticles studied by polarized neutron scattering

    Science.gov (United States)

    Feygenson, Mikhail; Schweika, Werner; Ioffe, Alexander; Vakhrushev, Sergey B.; Brückel, Thomas

    2010-02-01

    We have investigated the magnetic ordering and the phase transition in MnO nanoparticles confined in a porous glass using polarized neutron scattering. These MnO nanoparticles are best described as extended wormlike structures with a mean diameter of 70Å . We observe an apparent continuous magnetic phase transition in MnO nanoparticles, in contrast to the well-known discontinuous phase transition in bulk MnO. By polarization analysis, separating the magnetic scattering, it is found that within the individual MnO nanoparticles about 60% of atoms remain disordered in the low-temperature limit, presumably due to interactions between nanoparticles and glass walls. The continuous character of the phase transition and the unusual temperature dependence suggests a surface-induced disorder phenomenon.

  1. High-resolution structural studies of ultra-thin magnetic, transition metal overlayers and two-dimensional transition metal oxides using synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Kellar, S.A. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley National Lab., CA (United States). Advanced Light Source Div.

    1997-05-01

    This thesis report the surface-structure determination of three, ultra-thin magnetic transition-metal films, Fe/Au(100), Mn/Ni(100), and Mn/Cu(100) using Angle-Resolved Photoemission Extended Fine Structure (ARPEFS) and photoelectron holography. These structural studies are the first to use non-s initial states in the ARPEFS procedure. This thesis also reports an ARPEFS surface-structure determination of a two-dimensional transition-metal oxide, [(1 x 1)O/W(110)] x 12. The authors have analyzed the ARPFES signal from the Au 4f{sub 7/5} core level of the Au(1 ML)/Fe(15 ML)/Au(100) system. The analysis shows that the Fe grows layer by layer with one monolayer of gold, acting as a surfactant, remaining on top of the growing Fe layers. These surface gold atoms sit in the four-fold hollow site, 1.67 {+-} 0.02 A above the iron surface. The grown Fe layer is very much like the bulk, bcc iron, with an interlayer spacing of 1.43 {+-} 0.03 A. Analysis of the Mn 3p ARPEFS signals from c(2 x 2)Mn/Ni(100) and c(2 x 2)Mn/Cu(100) shows that the Mn forms highly corrugated surface alloys. The corrugation of the Mn/Ni(100) and Mn/Cu(100) systems are 0.24 {+-} 0.02 A and 0.30 {+-} 0.04 A respectively. In both cases the Mn is sticking above the plane of the surface substrate atoms. For the Mn/Ni(100) system the first layer Ni is contracted 4% from the bulk value. The Mn/Cu(100) system shows bulk spacing for the substrate Cu. Photoelectron holography shows that the Mn/Ni interface is very abrupt with very little Mn leaking into the second layer, while the Mn/Cu(100) case has a significant amount of Mn leaking into the second layer. A new, five-element electrostatic electron lens was developed for hemispherical electron-energy analyzers. This lens system can be operated at constant transverse or constants angular magnification, and has been optimized for use with the very small photon-spot sizes. Improvements to the hemispherical electron-energy analyzer are also discussed.

  2. QSPR Study on the Glass Transition Temperature of Polyacrylates

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Structural parameters of 22 polyacrylic compounds were computed at two levels using Hartree-Fock and DFT methods. Based on the experimental data of glass transition temperature (Tg), four-parameter (energy of the lowest unoccupied molecular orbital (ELOMO), the highest positive charge (Qmax+), dipole moments (μ) and the next highest occupied molecular orbital (ENLOMO)) dependent equations were developed using structural parameters as theoretical descriptors. Especially, Tg dependent equation calculated at the HF/6-31G(d) level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors (VIF) and t-test methods.

  3. Parents' Experiences during Their Infant's Transition from Neonatal Intensive Care Unit to Home: A Qualitative Study

    Science.gov (United States)

    Hutchinson, Sharon W.; Spillet, Marydee A.; Cronin, Mary

    2012-01-01

    Limited literature exists which examines how parents of infants hospitalized in the Neonatal Intensive Care Unit (NICU) transition from their infant's NICU hospital stay to home. This study examines the question, "What are the experiences of parents during their infant's transition from the NICU to home?" Grounded theory methods served as the…

  4. Generalized Transition Network Parsing for Language Study: The GPARS System for English, Russian, Japanese, and Chinese.

    Science.gov (United States)

    Loritz, Donald

    1992-01-01

    GPARS is a generalized transition network system designed for language study by both students and researchers. It generalizes the Augmented Transition Network formalism by allowing top-down, bottom-up, depth-first, breadth-first, determininistic, and nondeterministic parsing strategies to be freely intermixed. (26 references) (Author/LB)

  5. STUDY ON THE PHASE TRANSITION KINETICS OF THERMOTROPIC LIQUID CRYSTALLINE AROMATIC-ALIPHATIC COPOLYESTER

    Institute of Scientific and Technical Information of China (English)

    LI Minhui; WANG Xiaogong; LIU Deshan; ZHOU Qixiang

    1991-01-01

    The phase transition kinetics of thermotropic liquid crystalline aromatic-aliphatic regular copolyester:(X) were studied by DSC. By means of Kissinger's method the kinetic equation and parameters including activation energy, rate order and preexponential factor for phase transition from nematic to isotropic were obtained. The activation energy from crystal to nematic was also presented.

  6. Design of the study on transitions in employment, ability and motivation (STREAM)

    NARCIS (Netherlands)

    Geuskens, G.A.; Ybema, J.F.; Heuvel, S.G. van den; Wind, A. de; Leijten, M.S.; Joling, C.I.; Blatter, B.M. van; Burdorf, A.; Beek, A.J. van der; Bongers, P.M.

    2013-01-01

    The objective of the Study on Transitions in Employment, Ability and Motivation (STREAM) is to acquire knowledge on determinants of healthy and productive work participation among persons aged 45–64 years. A research framework was developed with main outcomes of productivity and transitions in emplo

  7. Simple Adsorbates on Transition Metal Surfaces; A Chemical and Theoretical Approach

    Science.gov (United States)

    1992-02-26

    benzotriazole ( BTA ), 1, to inhibit corrosion. Hl’ is thought to be lost to H I H5 NI C7/ N2 1 N3C5 H3 H2 the oxide coating, which is present on...commercially available copper, through the formation of water. BTA - is proposed to bind to the surface through the nitrogen lone pairG, rather than through the...marked preference to coordinate through the nitrogen lone pair. It is, however, unclear whether BTA - lies parallel or perpendicular to the copper

  8. Non-collinear magnetism induced by frustration in transition-metal nanostructures deposited on surfaces.

    Science.gov (United States)

    Lounis, S

    2014-07-01

    How does magnetism behave when the physical dimension is reduced to the size of nanostructures? The multiplicity of magnetic states in these systems can be very rich, in that their properties depend on the atomic species, the cluster size, shape and symmetry or choice of the substrate. Small variations of the cluster parameters may change the properties dramatically. Research in this field has gained much by the many novel experimental methods and techniques exhibiting atomic resolution. Here we review the ab-initio approach, focusing on recent calculations on magnetic frustration and occurrence of non-collinear magnetism in antiferromagnetic nanostructures deposited on surfaces.

  9. Communication: Proper treatment of classically forbidden electronic transitions significantly improves detailed balance in surface hopping.

    Science.gov (United States)

    Sifain, Andrew E; Wang, Linjun; Prezhdo, Oleg V

    2016-06-01

    Surface hopping is the most popular method for nonadiabatic molecular dynamics. Many have reported that it does not rigorously attain detailed balance at thermal equilibrium, but does so approximately. We show that convergence to the Boltzmann populations is significantly improved when the nuclear velocity is reversed after a classically forbidden hop. The proposed prescription significantly reduces the total number of classically forbidden hops encountered along a trajectory, suggesting that some randomization in nuclear velocity is needed when classically forbidden hops constitute a large fraction of attempted hops. Our results are verified computationally using two- and three-level quantum subsystems, coupled to a classical bath undergoing Langevin dynamics.

  10. Investigation of the boundary layer during the transition from volume to surface dominated H⁻ production at the BATMAN test facility.

    Science.gov (United States)

    Wimmer, C; Schiesko, L; Fantz, U

    2016-02-01

    BATMAN (Bavarian Test Machine for Negative ions) is a test facility equipped with a 18 scale H(-) source for the ITER heating neutral beam injection. Several diagnostics in the boundary layer close to the plasma grid (first grid of the accelerator system) followed the transition from volume to surface dominated H(-) production starting with a Cs-free, cleaned source and subsequent evaporation of caesium, while the source has been operated at ITER relevant pressure of 0.3 Pa: Langmuir probes are used to determine the plasma potential, optical emission spectroscopy is used to follow the caesiation process, and cavity ring-down spectroscopy allows for the measurement of the H(-) density. The influence on the plasma during the transition from an electron-ion plasma towards an ion-ion plasma, in which negative hydrogen ions become the dominant negatively charged particle species, is seen in a strong increase of the H(-) density combined with a reduction of the plasma potential. A clear correlation of the extracted current densities (j(H(-)), j(e)) exists with the Cs emission.

  11. Investigation of the boundary layer during the transition from volume to surface dominated H- production at the BATMAN test facility

    Science.gov (United States)

    Wimmer, C.; Schiesko, L.; Fantz, U.

    2016-02-01

    BATMAN (Bavarian Test Machine for Negative ions) is a test facility equipped with a 1/8 scale H- source for the ITER heating neutral beam injection. Several diagnostics in the boundary layer close to the plasma grid (first grid of the accelerator system) followed the transition from volume to surface dominated H- production starting with a Cs-free, cleaned source and subsequent evaporation of caesium, while the source has been operated at ITER relevant pressure of 0.3 Pa: Langmuir probes are used to determine the plasma potential, optical emission spectroscopy is used to follow the caesiation process, and cavity ring-down spectroscopy allows for the measurement of the H- density. The influence on the plasma during the transition from an electron-ion plasma towards an ion-ion plasma, in which negative hydrogen ions become the dominant negatively charged particle species, is seen in a strong increase of the H- density combined with a reduction of the plasma potential. A clear correlation of the extracted current densities (jH-, je) exists with the Cs emission.

  12. Scanning tunneling microscopy studies of niobium carbide (100) and (110) surfaces

    Science.gov (United States)

    Tsong, R. M.; Schmid, M.; Nagl, C.; Varga, P.; Davis, R. F.; Tsong, I. S. T.

    1996-10-01

    Scanning tunneling microscopy (STM) studies were conducted on the surfaces of NbC 0.75(100) and NbC 0.865(110) single crystals after in situ cleaning treatments of sputtering and annealing cycles. STM images show atom-resolved structures of both surfaces. On NbC 0.75(100), localized areas of a square (1 × 1) structure were observed, together with regions of hexagonal structure, indicative of a coexisting surface phase, possibly that of Nb 4C 3- x. On the NbC 0.865(110) surface, a ridge-and-valley grating structure consisting of both (4 × 1) and (5 × 1) geometries was observed over large areas. The nanometer-scale faceting phenomenon may be common to the (110) surfaces of most transition-metal carbides.

  13. Feasibility Studies on Underwater Laser Surface Hardening Process

    OpenAIRE

    Biao Jin; Min Li; TaeWoo Hwang; YoungHoon Moon

    2015-01-01

    Laser surface hardening process is a very promising hardening method for ferrous and nonferrous alloys where transformations occur during cooling after laser melting in the solid state. This study experimentally characterizes laser surface hardening of tool steel in both water and air. For the underwater operation, laser surface scanning is performed over the tool steel surface which is immersed in water. The laser surface hardening tests are performed with a maximum 200 W fiber laser with a ...

  14. Potential-induced structural transitions of DL-homocysteine monolayers on Au(111) electrode surfaces

    DEFF Research Database (Denmark)

    Zhang, Jingdong; Demetriou, Anna; Welinder, Anne Christina

    2005-01-01

    -S reductive desorption at -0.8 V (SCE) in 0.1 M NaOH, while the charge is only about 8 x 10(-6) C cm(-2) (pH 7.7) for the 0 to -0.1 V peak. This suggests a capacitive origin. The peak potential and shape depend on pH. At pH 7.7 both cathodic and anodic peak currents reach a maximum, but drop at both higher....... This process is reversible. We propose that the voltammetric peaks are capacitive. The ordered domains are formed only around the potential of zero charge (pzc) and dissipate at potentials on either side of the peak, inducing mirror charge flow in the metallic electrode as the charged -COO- and -NH3+ groups...... approach the surface. No bands for carboxylate coordinated to the surface were observed in SNIFTIRS implying more subtle orientation changes of the charged groups on transcending the voltammetric peak. This scenario is incorporated in a simple phenomenological model....

  15. Surface adsorption of lattice HP proteins: Thermodynamics and structural transitions using Wang-Landau sampling

    Science.gov (United States)

    Li, Ying Wai; Wüst, Thomas; Landau, David P.

    2012-12-01

    Wang-Landau sampling has been applied to investigate the thermodynamics and structural properties of a lattice hydrophobic-polar heteropolymer (the HP protein model) interacting with an attractive substrate. For simplicity, we consider a short HP sequence consisting of only 36 monomers interacting with a substrate which attracts all monomers in the sequence. The conformational “phase transitions” have been identified by a canonical analysis of the specific heat and suitable structural observables. Three major “transitions”, namely, adsorption, hydrophobic core formation and “flattening” of adsorbed structures, are observed. Depending on the surface attractive strength relative to the intra-protein attraction among the H monomers, these processes take place in different sequences upon cooling.

  16. Fermi Surface Evolution Across Multiple Charge Density Wave Transitions in ErTe3

    Energy Technology Data Exchange (ETDEWEB)

    Moore, R.G.; /SLAC, SSRL /Stanford U., Geballe Lab.; Brouet, V.; /Orsay, LPS; He, R.; /SLAC, SSRL /Stanford U., Geballe Lab.; Lu, D.H.; /SLAC, SSRL; Ru, N.; Chu, J.-H.; Fisher, I.R.; /Stanford U., Geballe Lab.; Shen, Z.-X.; /SLAC, SSRL /Stanford U., Geballe Lab.

    2010-02-15

    The Fermi surface (FS) of ErTe{sub 3} is investigated using angle-resolved photoemission spectroscopy (ARPES). Low temperature measurements reveal two incommensurate charge density wave (CDW) gaps created by perpendicular FS nesting vectors. A large {Delta}{sub 1} = 175 meV gap arising from a CDW with c* - q{sub CDW1} {approx} 0.70(0)c* is in good agreement with the expected value. A second, smaller {Delta}{sub 2} = 50 meV gap is due to a second CDW with a* - q{sub CDW2} {approx} 0.68(5)a*. The temperature dependence of the FS, the two gaps and possible interaction between the CDWs are examined.

  17. Non-uniqueness of quantum transition state theory and general dividing surfaces in the path integral space.

    Science.gov (United States)

    Jang, Seogjoo; Voth, Gregory A

    2017-05-07

    Despite the fact that quantum mechanical principles do not allow the establishment of an exact quantum analogue of the classical transition state theory (TST), the development of a quantum TST (QTST) with a proper dynamical justification, while recovering the TST in the classical limit, has been a long standing theoretical challenge in chemical physics. One of the most recent efforts of this kind was put forth by Hele and Althorpe (HA) [J. Chem. Phys. 138, 084108 (2013)], which can be specified for any cyclically invariant dividing surface defined in the space of the imaginary time path integral. The present work revisits the issue of the non-uniqueness of QTST and provides a detailed theoretical analysis of HA-QTST for a general class of such path integral dividing surfaces. While we confirm that HA-QTST reproduces the result based on the ring polymer molecular dynamics (RPMD) rate theory for dividing surfaces containing only a quadratic form of low frequency Fourier modes, we find that it produces different results for those containing higher frequency imaginary time paths which accommodate greater quantum fluctuations. This result confirms the assessment made in our previous work [Jang and Voth, J. Chem. Phys. 144, 084110 (2016)] that HA-QTST does not provide a derivation of RPMD-TST in general and points to a new ambiguity of HA-QTST with respect to its justification for general cyclically invariant dividing surfaces defined in the space of imaginary time path integrals. Our analysis also offers new insights into similar path integral based QTST approaches.

  18. [Epidemiological transition of mycosis diseases in sub-Saharan Africa: from surface to depth].

    Science.gov (United States)

    Chandenier, J; Desoubeaux, G

    2015-02-01

    Fungi are schematically responsible for three distinct kinds of infections: superficial mycoses, subcutaneous and deep ones. The current socio-epidemiological transition observed in sub-Saharan Africa does not actually lead to similar consequences regarding these three categories of fungal entities. For instance, it has long been known that superficial mycoses are very prevalent in tropical areas, since they are partly due to the warm climate and the promiscuity. They are mostly caused by dermatophytic fungi or Malassezia sp. (Pityriasis versicolor). Subcutaneous mycoses are rarer, and usually due to dimorphic fungi which are accidentally inoculated into the body after a skin injury or a trauma. Sometimes very spectacular, the clinical outcome is then described as chronic. Thus, chromoblastomycosis, rhinoentomophtoromycosis or mycetoma are some examples of subcutaneous mycoses which remain well-known by practitioners of endemic countries. Deep mycoses (or invasive / systemic mycoses) are defined by fungal infections of deep anatomical sites that should be normally sterile. By contrast with the other entities mentioned above, the outcome may be rapidly fatal for the patient. One of the most outstanding examples was the great increasing of cryptococcal meningitis during the HIV outbreak in the 80'. A few other similar mycoses may be feared in a near future, since they usually occur in contexts of important immunosuppression which are about to be definitely experienced in Africa: overall increase of chronic diseases like diabetes, lengthening life expectancy and its associated diseases, widespread medical practices which were only seen in advanced intensive care units, onco-haematology departments or graft centers so far. Thus, the deep mycoses will inevitably increase in Africa, as they did in all developed countries over the last two decades. The consequences will not only be limited to the clinical management as described above: the diagnostic approach is also

  19. Study the Postbuckling of Hexagonal Piezoelectric Nanowires with Surface Effect

    Directory of Open Access Journals (Sweden)

    O. Rahmani

    2014-04-01

    Full Text Available Piezoelectric nanobeams having circular, rectangular and hexagonal cross-sections are synthesized and used in various Nano structures; however, piezoelectric nanobeams with hexagonal cross-sections have not been studied in detail. In particular, the physical mechanisms of the surface effect and the role of surface stress, surface elasticity and surface piezoelectricity have not been discussed thoroughly. The present study investigated post-buckling behavior of piezoelectric nanobeams by examining surface effects. The energy method was applied to post-buckling of hexagonal nanobeams and the critical buckling voltage and amplitude are derived analytically from bulk and surface material properties and geometric factors.

  20. Study of the phi-pi0 transition form factor

    CERN Document Server

    Pacetti, Simone

    2009-01-01

    Recently the BaBar Collaboration published new data on the cross section for the annihilation e+e- -> phi pi0, obtained using the initial state radiation technique at a center of mass energy of 10.6 GeV. Such a process represents an interesting test bed for the quark model. Indeed, since the phi-pi0 production via e+e- annihilation proceeds through a mechanism which violates the Okubo-Zweig-Iizuka rule, the corresponding cross section could be characterized by contributions from non-qqbar bound states, like hybrids or tetraquarks. The phi-pi0 cross section is analyzed in connection with other data coming from different processes, that involve the same mesons, using a method which implements the analyticity in the phi-pi0 transition form factor by means of a dispersion relation procedure.

  1. Theoretical and numerical studies on morphological transitions in crack growth

    CERN Document Server

    Mühle, V

    1999-01-01

    This paper investigates the formation of crack patterns in stationary and transient temperature fields analytically with linear elastic fracture mechanics and numerically with the finite elements method (FEM). In particular, we consider the experimental situation of a narrow thin strip of hot glass slowly lowered into cold water, with temperature difference and velocity as variable parameters. The parameter regions of no crack, one straight crack and one oscillating crack are determined. The type of phase transition related to the borderline between straight and oscillating crack is characterized. The theoretical results are compared with those of other Similar investigations and comparisons are done for the propagation of multiple cracks. Quenching of a wide thin strip leads to a hierarchy of cracks whose scaling properties are analyzed. Without any fitting, theory and experiment agree surprisingly well.

  2. Ab initio study of the transition-metal carbene cations

    Institute of Scientific and Technical Information of China (English)

    李吉海; 冯大诚; 冯圣玉

    1999-01-01

    The geometries and bonding characteristics of the first-row transition-metal carbene cations MCH2+ were investigated by ab initio molecular orbital theory (HF/LANL2DZ). All of MCH2+ are coplanar. In the closed shell structures the C bonds to M with double bonds; while in the open shell structures the partial double bonds are formed, because one of the σ and π orbitals is singly occupied. It is mainly the π-type overlap between the 2px orbital of C and 4px, 3dxz, orbitals of M+ that forms the π orbitals. The dissociation energies of C—M bond appear in periodic trend from Sc to Cu. Most of the calculated bond dissociation energies are close to the experimental ones.

  3. Transitivity Study-Material Process in Business Negotiation

    Institute of Scientific and Technical Information of China (English)

    刘茜

    2013-01-01

    Since China entered into the World Trade Organization and became a member of this institution, business negotiation has become the important implement in communicating and information exchanging in business market. Compared with the past time, more and more companies involve in the business negotiation at present. This paper uses Halliday* s transitivity theory-material process as its theoretical framework to analyze business negotiation. As soon as reading this thesis totally, English teacher, especially business English teachers should add the awareness on considering unconscious points of business negotiation. They should be led to hold the deep cognition and language choice. Moreover, it is hoped for negotiators to have the understanding for choosing the better words and structure in order to make an agreement in business negotiation.

  4. Surface Plasmon Resonance Studies on Molecular Imprinting

    Directory of Open Access Journals (Sweden)

    Baoping Lin

    2002-01-01

    Full Text Available The molecular imprinted polymer (MIP members were fabricated with the print molecule L-phenylalanine ethyl ester. The elution and adsorption procedures were investigated by surface plasmon resonance in situ. The changes of refractive angle during elution procedure suggest that the MIP is prepared on the base of the non-covalent interactions. This MIP member sensor can achieve enantioselective recognition.

  5. Target studies for surface muon production

    Science.gov (United States)

    Berg, F.; Desorgher, L.; Fuchs, A.; Hajdas, W.; Hodge, Z.; Kettle, P.-R.; Knecht, A.; Lüscher, R.; Papa, A.; Rutar, G.; Wohlmuther, M.

    2016-02-01

    Meson factories are powerful drivers of diverse physics programs. With beam powers already in the MW-regime attention has to be turned to target and beam line design to further significantly increase surface muon rates available for experiments. For this reason we have explored the possibility of using a neutron spallation target as a source of surface muons by performing detailed Geant4 simulations with pion production cross sections based on a parametrization of existing data. While the spallation target outperforms standard targets in the backward direction by more than a factor 7 it is not more efficient than standard targets viewed under 90°. Not surprisingly, the geometry of the target plays a large role in the generation of surface muons. Through careful optimization, a gain in surface muon rate of between 30% and 60% over the standard "box-like" target used at the Paul Scherrer Institute could be achieved by employing a rotated slab target. An additional 10% gain could also be possible by utilizing novel target materials such as, e.g., boron carbide.

  6. Target Studies for Surface Muon Production

    CERN Document Server

    Berg, F; Fuchs, A; Hajdas, W; Hodge, Z; Kettle, P -R; Knecht, A; Lüscher, R; Papa, A; Rutar, G; Wohlmuther, M

    2015-01-01

    Meson factories are powerful drivers of diverse physics programmes. With beam powers already in the MW-regime attention has to be turned to target and beam line design to further significantly increase surface muon rates available for experiments. For this reason we have explored the possibility of using a neutron spallation target as a source of surface muons by performing detailed Geant4 simulations with pion production cross sections based on a parametrization of existing data. While the spallation target outperforms standard targets in the backward direction by more than a factor 7 it is not more efficient than standard targets viewed under 90{\\deg}. Not surprisingly, the geometry of the target plays a large role in the generation of surface muons. Through careful optimization, a gain in surface muon rate of between 30 - 60% over the standard "box-like" target used at the Paul Scherrer Institute could be achieved by employing a rotated slab target. An additional 10% gain could also be possible by utilizin...

  7. A DFT study of volatile organic compounds adsorption on transition metal deposited graphene

    Science.gov (United States)

    Kunaseth, Manaschai; Poldorn, Preeyaporn; Junkeaw, Anchalee; Meeprasert, Jittima; Rungnim, Chompoonut; Namuangruk, Supawadee; Kungwan, Nawee; Inntam, Chan; Jungsuttiwong, Siriporn

    2017-02-01

    Recently, elevated global emission of volatile organic compounds (VOCs) was associated to the acceleration and increasing severity of climate change worldwide. In this work, we investigated the performance of VOCs removal via modified carbon-based adsorbent using density functional theory. Here, four transition metals (TMs) including Pd, Pt, Ag, and Au were deposited onto single-vacancy defective graphene (SDG) surface to increase the adsorption efficiency. Five prototypical VOCs including benzene, furan, pyrrole, pyridine, and thiophene were used to study the adsorption capability of metal-deposited graphene adsorbent. Calculation results revealed that Pd, Pt, Au, and Ag atoms and nanoclusters bind strongly onto the SDG surface. In this study, benzene, furan and pyrrole bind in the π-interaction mode using delocalized π-electron in aromatic ring, while pyridine and thiophene favor X- interaction mode, donating lone pair electron from heteroatom. In terms of adsorption, pyridine VOC adsorption strengths to the TM-cluster doped SDG surfaces are Pt4 (-2.11 eV) > Pd4 (-2.05 eV) > Ag4 (-1.53 eV) > Au4 (-1.87 eV). Our findings indicate that TM-doped SDG is a suitable adsorbent material for VOC removal. In addition, partial density of states analysis suggests that benzene, furan, and pyrrole interactions with TM cluster are based on p-orbitals of carbon atoms, while pyridine and thiophene interactions are facilitated by hybridized sp2-orbitals of heteroatoms. This work provides a key insight into the fundamentals of VOCs adsorption on carbon-based adsorbent.

  8. The glass transition in cured epoxy thermosets: A comparative molecular dynamics study in coarse-grained and atomistic resolution

    Energy Technology Data Exchange (ETDEWEB)

    Langeloth, Michael; Böhm, Michael C.; Müller-Plathe, Florian [Eduard-Zintl-Institut für Anorganische und Physikalische Chemie and Center of Smart Interfaces, Technische Universität Darmstadt, Alarich Weiss Straße 4, D-64287 Darmstadt (Germany); Sugii, Taisuke, E-mail: taisuke.sugii.zs@hitachi.com [Center for Technology Innovation – Mechanical Engineering, Research & Development Group, Hitachi, Ltd., 832-2, Horiguchi, Hitachinaka, Ibaraki 312-0034 (Japan)

    2015-12-28

    We investigate the volumetric glass transition temperature T{sub g} in epoxy thermosets by means of molecular dynamics simulations. The epoxy thermosets consist of the resin bisphenol A diglycidyl ether and the hardener diethylenetriamine. A structure based coarse-grained (CG) force field has been derived using iterative Boltzmann inversion in order to facilitate simulations of larger length scales. We observe that T{sub g} increases clearly with the degree of cross-linking for all-atomistic (AA) and CG simulations. The transition T{sub g} in CG simulations of uncured mixtures is much lower than in AA-simulations due to the soft nature of the CG potentials, but increases all the more with the formation of rigid cross-links. Additional simulations of the CG mixtures in contact with a surface show the existence of an interphase region of about 3 nm thickness in which the network properties deviate significantly from the bulk. In accordance to experimental studies, we observe that T{sub g} is reduced in this interphase region and gradually increases to its bulk value with distance from the surface. The present study shows that the glass transition is a local phenomenon that depends on the network structure in the immediate environment.

  9. Charge-patterning phase transition on a surface lattice of titratable sites adjacent to an electrolyte solution

    Science.gov (United States)

    Shore, Joel; Thurston, George

    We discuss a model for a charge-patterning phase transition on a two-dimensional square lattice of titratable sites, here regarded as protonation sites, placed on a square lattice in a dielectric medium just below the planar interface between this medium and an aqueous salt solution. Within Debye-Huckel theory, the analytical form of the electrostatic repulsion between protonated sites exhibits an approximate inverse cubic power-law decrease beyond short distances. The problem can thus be mapped onto the two-dimensional antiferromagnetic Ising model with this longer-range interaction, which we study with Monte Carlo simulations. As we increase pH, the occupation probability of a site decreases from 1 at low pH to 0 at high pH. For sufficiently-strong interaction strengths, a phase transition occurs as the occupation probability of 1/2 is approached: the charges arrange themselves into a checkerboard pattern. This ordered phase persists over a range of pH until a transition occurs back to a disordered state. This state is the analogue of the Neel state in the antiferromagnetic Ising spin model. More complicated ordered phases are expected for sufficiently strong interactions (with occupation probabilities of 1/4 and 3/4) and if the lattice is triangular rather than square. This work was supported by NIH EY018249 (GMT).

  10. Synchrotron x-ray diffraction study of liquid surfaces

    DEFF Research Database (Denmark)

    Als-Nielsen, Jens Aage; Pershan, P.S.

    1983-01-01

    A spectrometer for X-ray diffraction and refraction studies of horizontal, free surfaces of liquids is described. As an illustration smetic-A layering at the surface of a liquid crystal is presented.......A spectrometer for X-ray diffraction and refraction studies of horizontal, free surfaces of liquids is described. As an illustration smetic-A layering at the surface of a liquid crystal is presented....

  11. Synchrotron x-ray diffraction study of liquid surfaces

    DEFF Research Database (Denmark)

    Als-Nielsen, Jens Aage; Pershan, P.S.

    1983-01-01

    A spectrometer for X-ray diffraction and refraction studies of horizontal, free surfaces of liquids is described. As an illustration smetic-A layering at the surface of a liquid crystal is presented.......A spectrometer for X-ray diffraction and refraction studies of horizontal, free surfaces of liquids is described. As an illustration smetic-A layering at the surface of a liquid crystal is presented....

  12. Study of Surface Cell Madelung Constant and Surface Free Energy of Nanosized Crystal Grain

    Institute of Scientific and Technical Information of China (English)

    ZHANG Wei-Jia; WANG Tian-Min; CUI Min

    2005-01-01

    Surface cell Madelung constant is firstly defined in calculating surface free energy of nanosized crystal grains, which explains the physical performance of small crystals and may be great benefit to make surface analysis and study dynamics of crystal nucleus growth. A new ap- proximative expression of surface energy and relevant thermodynamic data was used in this cal- culation. A new formula and computing method for calculating the Madelung constant α of any complex crystals is proposed, and surface free energies and surface electrostatic energies of nano- sized crystal grains as well as Madelung constant of some complex crystals are theoretically cal- culated in this paper. The surface free energy of nanosized crystal grain TiO2 and surface elec- trostatic energy(absolute value) of nanosized crystal grain α-Al2O3 are found to be the biggest among other crystal grains.

  13. Study of surface cell Madelung constant and surface free energy of nanosized crystal grain

    Institute of Scientific and Technical Information of China (English)

    Zhang Wei-Jia; Wang Tian-Min; Rong Ai-Lun; Cui Min

    2006-01-01

    Surface cell Madelung constant is firstly defined for calculating the surface free energy of nanosized crystal grains,which explains the physical performance of small crystals and may be greatly beneficial to the analysis of surface states and the study of the dynamics of crystal nucleation and growth.A new approximative expression of the surface energy and relevant thermodynamic data are used in this calculation.New formula and computing method for calculating the Madelung constant α of any complex crystals are proposed,and the surface free energies and surface electrostatic energies of nanosized crystal grains and the Madelung constant of some complex crystals are theoretically calculated in this paper.The surface free energy of nanosized-crystal-grain TiO2 and the surface electrostatic energy (absolute value) of nanosized-crystal-grain α-A12O3 are found to be the biggest among all the crystal grains including those of other species.

  14. Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory study

    DEFF Research Database (Denmark)

    Yan, Jun; Jacobsen, Karsten W.; Thygesen, Kristian S.

    2012-01-01

    First-principles calculations of the conventional and acoustic surface plasmons (CSPs and ASPs) on the (111) surfaces of Cu, Ag, and Au are presented. The effect of s-d interband transitions on both types of plasmons is investigated by comparing results from the local density approximation...

  15. Computational studies of thermal and quantum phase transitions approached through non-equilibrium quenching

    Science.gov (United States)

    Liu, Cheng-Wei

    Phase transitions and their associated critical phenomena are of fundamental importance and play a crucial role in the development of statistical physics for both classical and quantum systems. Phase transitions embody diverse aspects of physics and also have numerous applications outside physics, e.g., in chemistry, biology, and combinatorial optimization problems in computer science. Many problems can be reduced to a system consisting of a large number of interacting agents, which under some circumstances (e.g., changes of external parameters) exhibit collective behavior; this type of scenario also underlies phase transitions. The theoretical understanding of equilibrium phase transitions was put on a solid footing with the establishment of the renormalization group. In contrast, non-equilibrium phase transition are relatively less understood and currently a very active research topic. One important milestone here is the Kibble-Zurek (KZ) mechanism, which provides a useful framework for describing a system with a transition point approached through a non-equilibrium quench process. I developed two efficient Monte Carlo techniques for studying phase transitions, one is for classical phase transition and the other is for quantum phase transitions, both are under the framework of KZ scaling. For classical phase transition, I develop a non-equilibrium quench (NEQ) simulation that can completely avoid the critical slowing down problem. For quantum phase transitions, I develop a new algorithm, named quasi-adiabatic quantum Monte Carlo (QAQMC) algorithm for studying quantum quenches. I demonstrate the utility of QAQMC quantum Ising model and obtain high-precision results at the transition point, in particular showing generalized dynamic scaling in the quantum system. To further extend the methods, I study more complex systems such as spin-glasses and random graphs. The techniques allow us to investigate the problems efficiently. From the classical perspective, using the

  16. A pipe network simulation model with dynamic transition between free surface and pressurized flow

    Directory of Open Access Journals (Sweden)

    J. Fernández-Pato

    2014-01-01

    Full Text Available Water flow numerical simulation in urban pipe systems is one of the topics that shows the need for surface flows and pressurized flows in steady and transient situations. The governing equations for both flow types are different and this must be taken into account in order to get a complete numerical model for solving transients. A numerical simulation model is developed in this work, capable of solving pipe networks mainly unpressurized, with isolated peaks of pressurization. For this purpose, a reformulation of the mathematical model through the Preissmann slot method is proposed. By means of this technique, a reasonable estimation of the water pressure is calculated in cases of pressurization. The numerical model is based on the first order Roe's scheme, in the frame of finite volume methods. It is adapted to abrupt transient situations, with subcritial and supercritical flows. The validation has been done by means of several cases with analytic solutions or empirical laboratory data. It has also been applied to some more complex and realistic cases, like junctions or pipe networks.

  17. The UBI-QEP method. A practical theoretical approach to understanding chemistry on transition metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Shustorovich, Evgeny [American Scientific Materials Technologies, Inc., New York, NY (United States); Sellers, Harrell [Department of Chemistry and Biochemistry, South Dakota State University Brooking, SD (United States)

    1998-04-01

    In this review we examine the presently available theoretical techniques for determining metal surface reaction energetics. The unity bond index-quadratic exponential potential (UBI-QEP) method, which provides heats of adsorption and reaction activation barriers with a typical accuracy of 1-3 Kcal/mol, emerges as the method with the widest applicability for complex and practically important reaction systems. We discuss in detail the theoretical foundations of the analytic UBI-QEP method which employs the most general two-body interaction potentials. The potential variable, named a bond index, is a general exponential function of the two-center bond distance. The bond indices of interacting bonds are assumed to be conserved at unity (up to the dissociation point), and we cite state-of-the-art ab initio calculations to support this assumption. The UBI-QEP method allows one to calculate the reaction energetics in a straightforward variational way. We summarize the analytic formulas for adsorbate binding energies in various coordination modes and for intrinsic and diffusion activation barriers. We also describe a computer program which makes UBI-QEP calculations fully automated. The normalized bond index-molecular dynamics (NBI-MD) simulation technique, which is an adaptation of the UBI-QEP reactive potential functions to molecular dynamics, is described. Detailed summaries of applications are given which include the Fischer-Tropsch synthesis, oxygen assisted X-H bond cleavage, hydrogen peroxide, methanol and ammonia syntheses, decomposition and reduction of NO, and SO{sub x} chemistry

  18. The UBI-QEP method: A practical theoretical approach to understanding chemistry on transition metal surfaces

    Science.gov (United States)

    Shustorovich, Evgeny; Sellers, Harrell

    In this review we examine the presently available theoretical techniques for determining metal surface reaction energetics. The unity bond index-quadratic exponential potential (UBI-QEP) method, which provides heats of adsorption and reaction activation barriers with a typical accuracy of 1-3 kcal/mol, emerges as the method with the widest applicability for complex and practically important reaction systems. We discuss in detail the theoretical foundations of the analytic UBI-QEP method which employs the most general two-body interaction potentials. The potential variable, named a bond index, is a general exponential function of the two-center bond distance. The bond indices of interacting bonds are assumed to be conserved at unity (up to the dissociation point), and we cite state-of-the-art ab initio calculations to support this assumption. The UBI-QEP method allows one to calculate the reaction energetics in a straightforward variational way. We summarize the analytic formulas for adsorbate binding energies in various coordination modes and for intrinsic and diffusion activation barriers. We also describe a computer program which makes UBI-QEP calculations fully automated. The normalized bond index-molecular dinamics, (NBI-MD) simulation technique, which is an adaptation of the UBI-QEP reactive potential functions to molecular dynamics, is described. Detailed summaries of applications are given which include the Fischer-Tropsch synthesis, oxygen assisted X-H bond cleavage, hydrogen peroxide, methanol and ammonia syntheses, decomposition and reduction of NO, and SO x chemistry.

  19. How effective are programs at managing transition from hospital to home? A case study of the Australian transition care program

    Directory of Open Access Journals (Sweden)

    Gray Leonard C

    2012-03-01

    Full Text Available Abstract Background An increasing demand for acute care services due in part to rising proportions of older people and increasing rates of chronic diseases has led to new models of post-acute care for older people that offer coordinated discharge, ongoing support and often a focus on functional restoration. Overall, review of the literature suggests there is considerable uncertainty around the effectiveness and resource implications of the various model configurations and delivery approaches. In this paper, we review the current evidence on the efficacy of such programs, using the Australian Transition Care Program as a case study. Discussion The Australian Transition Care Program was established at the interface of the acute and aged care sectors with particular emphasis on transitions between acute and community care. The program is intended to enable a significant proportion of care recipients to return home, rather than prematurely enter residential aged care, optimize their functional capacity, and reduce inappropriate extended lengths of hospital stay for older people. Broadly, the model is configured and targeted in accordance with programs reported in the international literature to be effective. Early evaluations suggest good acceptance of the program by hospitals, patients and staff. Ultimately, however, the program's place in the array of post-acute services should be determined by its demonstrated efficacy relative to other services which cater for similar patient groups. Summary Currently there is a lack of robust evaluation to provide convincing evidence of efficacy, either from a patient outcome or cost reduction perspective. As the program expands and matures, there will be opportunity to scrutinise the systematic effects, with lessons for both Australian and international policy makers and clinical leaders.

  20. Velocity mode transition of dynamic crack propagation in hyperviscoelastic materials: A continuum model study.

    Science.gov (United States)

    Kubo, Atsushi; Umeno, Yoshitaka

    2017-02-10

    Experiments of crack propagation in rubbers have shown that a discontinuous jump of crack propagation velocity can occur as energy release rate increases, which is known as the "mode transition" phenomenon. Although it is believed that the mode transition is strongly related to the mechanical properties, the nature of the mode transition had not been revealed. In this study, dynamic crack propagation on an elastomer was investigated using the finite element method (FEM) with a hyperviscoelastic material model. A series of pure shear test was carried out numerically with FEM simulations and crack velocities were measured under various values of tensile strain. As a result, our FEM simulations successfully reproduced the mode transition. The success of realising the mode transition phenomenon by a simple FEM model, which was achieved for the first time ever, helped to explain that the phenomenon occurs owing to a characteristic non-monotonic temporal development of principal stress near the crack tip.

  1. Surface studies of magnetic thin films

    CERN Document Server

    Zeybek, O

    2000-01-01

    Despite the resonances of the various multiplet components the dichroism signal retains a uniform spectral shape. The well-resolved multiplet structures have been obtained in 5p photoemission of Tb using circularly polarised light. This multiplet structure is caused by the interaction between the core level photohole and those partially filled subshell, i.e. as result of the unpaired 4f and 5p electrons. In 4f levels of Tb(0001) films, the well-resolved surface component of the Tb sup 8 S sub 7 sub / sub 2 has been observed a separation of magnetic circular dichroism in the angular dependence effect for the surface layer and for the bulk. Depending on the preparation procedure, new iron superstructures on W(110) substrate have been observed. The photographs of the LEED images provide information about the ordered arrangement of atoms on the surface and the distances between the spots. These LEED patterns are also an evidence of crystal structure of iron films. The sharpness of the spots gives insight on how w...

  2. Study of Confinement/Deconfinement Transition in AdS/QCD with Generalized Warp Factors

    Directory of Open Access Journals (Sweden)

    Shobhit Sachan

    2014-01-01

    Full Text Available We study analytical solutions of charged black holes and thermally charged AdS with generalized warped factors in Einstein-Maxwell-Dilaton system. We calculate Euclidean action for charged AdS and thermally charged AdS. The actions in both backgrounds are regularized by the method of background subtraction. The study of phase transition between charged black hole and thermally charged AdS gives an insight into the confinement/deconfinement transition. The plots of grand potential versus temperature and chemical potential versus transition temperature are obtained.

  3. Adsorption induced phase transition in Ti(Pc){sub 2} gas sensing films: A joint AFM-EDXR study

    Energy Technology Data Exchange (ETDEWEB)

    Generosi, A., E-mail: Amanda.generosi@ism.cnr.it [ISM-CNR, Area della Ricerca di Tor Vergata, Via Fosso del Cavaliere 100, 00133 Roma (Italy); Rossi Albertini, V. [ISM-CNR, Area della Ricerca di Tor Vergata, Via Fosso del Cavaliere 100, 00133 Roma (Italy); Pennesi, G. [ISM-CNR, Area di Ricerca di Montelibretti, Via Salaria Km.29.5, 00116 Monterotondo Scalo, Roma (Italy); Paci, B. [ISM-CNR, Area della Ricerca di Tor Vergata, Via Fosso del Cavaliere 100, 00133 Roma (Italy)

    2014-12-15

    The morphological properties of thin metal phthalocyanine films, used as active material in gas sensing devices, are studied. Morphological changes, such as bulk or surface phase transitions, are key phenomena, having a determinant influence on the final properties and stability of the materials and devices. In this work, we successfully prove that joint in-situ atomic force microscopy and Energy Dispersive X-ray Reflectivity can be used, not only to monitor the sensing activity of bi[phthalocyaninato(2-)]titanium(IV) films, but also as a powerful tool to disclose the physical-chemical process beneath the sensing activity. Indeed it is shown that NO{sub x} adsorption activates a phase transition in the TiPc{sub 2} film, characterized by an oscillating behavior between two metastable states. Such phenomena endure as long as the gas molecules are present, finally evolving into the thermodynamically most stable phase. Fourier transform infrared spectroscopy analysis supports the above conclusions. - Highlights: • The NO{sub x} gas/TiPc{sub 2} sensing film interaction is investigated in real time. • Simultaneous EDXR/AFM techniques disclose a phase transition in the sensing material. • An oscillating α to β{sub 1} phase transition is induced by the presence of NO{sub x} molecules. • When the sensing process is concluded, the material turns to the most stable phase.

  4. Cassie-Baxter and Wenzel states on a nanostructured surface: phase diagram, metastabilities, and transition mechanism by atomistic free energy calculations.

    Science.gov (United States)

    Giacomello, Alberto; Meloni, Simone; Chinappi, Mauro; Casciola, Carlo Massimo

    2012-07-24

    In this work, we study the wetting of a surface decorated with one nanogroove by a bulk Lennard-Jones liquid at various temperatures and densities. We used atomistic simulations aimed at computing the free energy of the stable and metastable states of the system, as well as the intermediate states separating them. We found that the usual description in terms of Cassie-Baxter and Wenzel states is insufficient, as the system presents two states of the Cassie-Baxter type. These states are characterized by different curvatures of the meniscus. The measured free energy barrier separating the Cassie-Baxter from the Wenzel state (and vice versa) largely exceeds the thermal energy, attesting the existence of Cassie-Baxter/Wenzel metastabilities. Finally, we found that the Cassie-Baxter/Wenzel transition follows an asymmetric path, with the formation of a liquid finger on one side of the groove and a vapor bubble on the opposite side.

  5. On the 2D-transition, hysteresis and thermodynamic equilibrium of Kr adsorption on a graphite surface.

    Science.gov (United States)

    Diao, Rui; Fan, Chunyan; Do, D D; Nicholson, D

    2015-12-15

    The adsorption and desorption of Kr on graphite at temperatures in the range 60-88K, was systematically investigated using a combination of several simulation techniques including: Grand Canonical Monte Carlo (GCMC), Canonical kinetic-Monte Carlo (C-kMC) and the Mid-Density Scheme (MDS). Particular emphasis was placed on the gas-solid, gas-liquid and liquid-solid 2D phase transitions. For temperatures below the bulk triple point, the transition from a 2D-liquid-like monolayer to a 2D-solid-like state is manifested as a sub-step in the isotherm. A further increase in the chemical potential leads to another rearrangement of the 2D-solid-like state from a disordered structure to an ordered structure that is signalled by (1) another sub-step in the monolayer region and (2) a spike in the plot of the isosteric heat versus density at loadings close to the dense monolayer coverage concentration. Whenever a 2D transition occurs in a grand canonical isotherm it is always associated with a hysteresis, a feature that is not widely recognised in the literature. We studied in details this hysteresis with the analysis of the canonical isotherm, obtained with C-kMC, which exhibits a van der Waals (vdW) type loop with a vertical segment in the middle. We complemented the hysteresis loop and the vdW curve with the analysis of the equilibrium transition obtained with the MDS, and found that the equilibrium transition coincides exactly with the vertical segment of the C-kMC isotherm, indicating the co-existence of two phases at equilibrium. We also analysed adsorption at higher layers and found that the 2D-coexistence is also observed, provided that the temperature is well below the triple point. Finally the 2D-critical temperatures were obtained for the first three layers and they are in good agreement with the experimental data in the literature.

  6. Transcriptomic analysis reveals metabolic switches and surface remodeling as key processes for stage transition in Trypanosoma cruzi

    Science.gov (United States)

    Greif, Gonzalo; Rodriguez, Matias; Alvarez-Valin, Fernando

    2017-01-01

    American trypanosomiasis is a chronic and endemic disease which affects millions of people. Trypanosoma cruzi, its causative agent, has a life cycle that involves complex morphological and functional transitions, as well as a variety of environmental conditions. This requires a tight regulation of gene expression, which is achieved mainly by post-transcriptional regulation. In this work we conducted an RNAseq analysis of the three major life cycle stages of T. cruzi: amastigotes, epimastigotes and trypomastigotes. This analysis allowed us to delineate specific transcriptomic profiling for each stage, and also to identify those biological processes of major relevance in each state. Stage specific expression profiling evidenced the plasticity of T. cruzi to adapt quickly to different conditions, with particular focus on membrane remodeling and metabolic shifts along the life cycle. Epimastigotes, which replicate in the gut of insect vectors, showed higher expression of genes related to energy metabolism, mainly Krebs cycle, respiratory chain and oxidative phosphorylation related genes, and anabolism related genes associated to nucleotide and steroid biosynthesis; also, a general down-regulation of surface glycoprotein coding genes was seen at this stage. Trypomastigotes, living extracellularly in the bloodstream of mammals, express a plethora of surface proteins and signaling genes involved in invasion and evasion of immune response. Amastigotes mostly express membrane transporters and genes involved in regulation of cell cycle, and also express a specific subset of surface glycoprotein coding genes. In addition, these results allowed us to improve the annotation of the Dm28c genome, identifying new ORFs and set the stage for construction of networks of co-expression, which can give clues about coded proteins of unknown functions. PMID:28286708

  7. Transcriptomic analysis reveals metabolic switches and surface remodeling as key processes for stage transition in Trypanosoma cruzi

    Directory of Open Access Journals (Sweden)

    Luisa Berná

    2017-03-01

    Full Text Available American trypanosomiasis is a chronic and endemic disease which affects millions of people. Trypanosoma cruzi, its causative agent, has a life cycle that involves complex morphological and functional transitions, as well as a variety of environmental conditions. This requires a tight regulation of gene expression, which is achieved mainly by post-transcriptional regulation. In this work we conducted an RNAseq analysis of the three major life cycle stages of T. cruzi: amastigotes, epimastigotes and trypomastigotes. This analysis allowed us to delineate specific transcriptomic profiling for each stage, and also to identify those biological processes of major relevance in each state. Stage specific expression profiling evidenced the plasticity of T. cruzi to adapt quickly to different conditions, with particular focus on membrane remodeling and metabolic shifts along the life cycle. Epimastigotes, which replicate in the gut of insect vectors, showed higher expression of genes related to energy metabolism, mainly Krebs cycle, respiratory chain and oxidative phosphorylation related genes, and anabolism related genes associated to nucleotide and steroid biosynthesis; also, a general down-regulation of surface glycoprotein coding genes was seen at this stage. Trypomastigotes, living extracellularly in the bloodstream of mammals, express a plethora of surface proteins and signaling genes involved in invasion and evasion of immune response. Amastigotes mostly express membrane transporters and genes involved in regulation of cell cycle, and also express a specific subset of surface glycoprotein coding genes. In addition, these results allowed us to improve the annotation of the Dm28c genome, identifying new ORFs and set the stage for construction of networks of co-expression, which can give clues about coded proteins of unknown functions.

  8. A Spitzer IRS Study of Infrared Variability in Transitional and Pre-Transitional Disks around T Tauri Stars

    CERN Document Server

    Espaillat, C; D'Alessio, P; Sargent, B; Nagel, E; Calvet, N; Watson, Dan M; Muzerolle, J

    2010-01-01

    We present a Spitzer IRS study of variability in 14 T Tauri stars in the Taurus and Chamaeleon star-forming regions. The sample is composed of transitional and pre-transitional objects which contain holes and gaps in their disks. We detect variability between 5-38 microns in all but two of our objects on timescales of 2-3 years. Most of the variability observed can be classified as seesaw behavior, whereby the emission at shorter wavelengths varies inversely with the emission at longer wavelengths. For many of the objects we can reasonably reproduce the observed variability using irradiated disk models, particularly by changing the height of the inner disk wall by ~20%. When the inner wall is taller, the emission at the shorter wavelengths is higher since the inner wall dominates the emission at 2-8 microns. The taller inner wall casts a larger shadow on the outer disk wall, leading to less emission at wavelengths beyond 20 microns where the outer wall dominates. We discuss how the possible presence of planet...

  9. Experimental study on effect of surface vibration on micro textured surfaces with hydrophobic and hydrophilic materials

    Science.gov (United States)

    Yao, Chun-Wei; Lai, Chen-Ling; Alvarado, Jorge L.; Zhou, Jiang; Aung, Kendrick T.; Mejia, Jose E.

    2017-08-01

    Artificial hydrophobic surfaces have been studied in the last ten years in an effort to understand the effects of structured micro- and nano-scale features on droplet motion and self-cleaning mechanisms. Among these structured surfaces, micro-textured surfaces consisting of a combination of hydrophilic and hydrophobic materials have been designed, fabricated and characterized to understand how surface properties and morphology affect enhanced self-cleaning mechanisms. However, use of micro textured surfaces leads to a strong pinning effect that takes place between the droplets and the hydrophobic-hydrophilic edge, leading to a significant contact angle hysteresis effect. This research study focuses on the effects of surface vibrations on droplet shedding at different inclined angles on micro-textured surfaces. Surface vibration and shedding processes were experimentally characterized using a high speed imaging system. Experimental results show that droplets under the influence of surface vibration depict different contour morphologies when vibrating at different resonance frequencies. Moreover, droplet sliding angles can be reduced through surface vibration when the proper combination of droplet size and surface morphology is prescribed.

  10. Assessing transition trajectories towards a sustainable energy system: A case study on the Dutch transition to climate-neutral transport fuel chains

    NARCIS (Netherlands)

    Suurs, R.A.A.; Hekkert, M.P.; Meeus, M.T.H.; Nieuwlaar, E.

    2004-01-01

    This paper proposes a method for the ex ante evaluation of technological trajectories. As a case we study the Dutch transport energy system and its transition to climate neutrality. Two technological trajectories are proposed: (i) a sequence of transition steps based on radical infrastructural chang

  11. Stability of Surface Nanobubbles: A Molecular Dynamics Study

    NARCIS (Netherlands)

    Maheshwari, Shantanu; Hoef, van der Martin; Zhang, Xuehua; Lohse, Detlef

    2016-01-01

    The stability and growth or dissolution of a single surface nanobubble on a chemically patterned surface are studied by molecular dynamics simulations of binary mixtures consisting of Lennard-Jones (LJ) particles. Our simulations reveal how pinning of the three-phase contact line on the surface can

  12. PHASE ANALYSIS AND CRYSTAL STRUCTURE STUDIES ON BINARY ALLOYS OF ALUMINUM WITH TRANSITION METALS.

    Science.gov (United States)

    In order to provide the necessary background for detailed crystal-chemistry studies in the field of binary aluminum - transition metal systems, extensive investigations have been carried out on the phase relations of a large number of such systems. The results of these studies are briefly summarized, as are also the results of crystal structure determinations of a few alumi num - transition metal phases. (Author)

  13. Modeling the field control of the surface electroclinic effect near continuous and first-order smectic-A* to smectic-C* transitions.

    Science.gov (United States)

    Zappitelli, Kara; Hipolite, Dana N; Saunders, Karl

    2014-02-01

    We present and analyze a model for the combination of bulk and surface electroclinic effects in the smectic-A* (Sm-A*) phase near a Sm-A*-Sm-C* transition. As part of our analysis we calculate the dependence of the surface tilt on external electric field and show that it can be eliminated, or even reversed from its zero-field value, as demonstrated in previous experimental work on a system (W415) with a continuous Sm-A*-Sm-C* transition. We also analyze, for the first time, the combination of bulk and surface electroclinic effects in systems with a first-order Sm-A*-Sm-C* transition. The variation of surface tilt with electric field in this case is much more dramatic, with discontinuities and hysteresis. With regard to technological, e.g., display, applications, this could be a feature to be avoided or potentially exploited. Near each type of Sm-A*-Sm-C* transition we obtain the temperature dependence of the field required to eliminate surface tilt. Additionally, we analyze the effect of varying the system's enantiomeric excess, showing that it strongly affects the field dependence of surface tilt, in particular, near a first-order Sm-A*-Sm-C* transition. In this case, increasing enantiomeric excess can change the field dependence of surface tilt from continuous to discontinuous. Our model also allows us to calculate the variation of layer spacing in going from surface to bulk, which in turn allows us to estimate the strain resulting from the difference between the surface and bulk layer spacing. We show that for certain ranges of applied electric field, this strain can result in layer buckling, which reduces the overall quality of the liquid crystal cell. For de Vries materials, with small tilt-induced change in layer spacing, the induced strain for a given surface tilt should be smaller. However, we argue that this may be offset by the fact that de Vries materials, which typically have Sm-A*-Sm-C* transitions near a tricritical point, will generally have larger

  14. The study of structural phase transitions and static properties using transition metal model pseudopotential (TMMP) for Ca and Sr

    Energy Technology Data Exchange (ETDEWEB)

    Rakhecha, Shalu, E-mail: shalurakhecha@yahoo.com; Vyas, P. R.; Gohel, V. B. [Department of Physics, School of Sciences, Gujarat University, Ahmedabad - 380009, Gujarat (India); Bhatt, N. K. [Department of Physics, Sardar Patel University, Vallabh Vidyanagar - 388120, Gujarat (India)

    2016-05-06

    In the present communication, we have computed static and dynamic properties (binding energy-E, bulk modulus-B and second moment- <ω{sup 2}>) as well as first order pressure induced phase transition (FCC-BCC) using local form of pseudopotential for Calcium and Strontium. The form of pseudopotential used for the computation is directly extracted from Generalized Pseudopotential Theory (GPT) which contains three parameters (r{sub c}, r{sub d} and β). We have suggested a simple method using which pseudopotential is determined by single parameter (β). Our computed results for binding energy and bulk modulii are in excellent agreement with experimental findings and are better than other theoretical results. The present study confirms that s-d hybridization is accounted properly in the presently used pseudopotential and can be extended for the study of lattice mechanical properties of these metals.

  15. Theoretical studies of potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Harding, L.B. [Argonne National Laboratory, IL (United States)

    1993-12-01

    The goal of this program is to calculate accurate potential energy surfaces (PES) for both reactive and nonreactive systems. To do this the electronic Schrodinger equation must be solved. Our approach to this problem starts with multiconfiguration self-consistent field (MCSCF) reference wavefunctions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Electron correlation effects are included via multireference, singles and doubles configuration interaction (MRSDCI) calculations. With this approach, the authors are able to provide useful predictions of the energetics for a broad range of systems.

  16. Study of the electrochemical properties of a transition metallic ions modified electrode in acidic VOSO4 solution

    Institute of Scientific and Technical Information of China (English)

    WANG Wenhong; WANG Xindong

    2007-01-01

    Graphite material was used as the electrode for an all-vanadium redox flow battery, and the electrode was modified by transition metallic ions to enhance its electrochemical behavior. An porous graphite composite electrode has high specific surface area and high current density. The electrode modified by transition metallic ions has improved catalysis behavior that can catalyze the V(Ⅱ)-V(Ⅴ) redox reaction showed by cyclic voltammograms. This article studied the impedance of the modified electrode by electrochemical impedance spectroscopy (EIS), and approved that the electrode modified by Co2+ and Mn2+ has a lower charge transfer resistance than the non-modified electrode. The effect of average particle size distribution is at lower frequencies that the slope of Warburg impedance is reduced by large particle size distribution. The voltage efficiency of the Co2+ modified electrode test cell is 81.5%, which is higher than that of the non-modified electrode.

  17. Impact of surface impurity on phase transitions in amorphous micro silica

    DEFF Research Database (Denmark)

    Haastrup, Sonja; Yu, Donghong; Yue, Yuanzheng

    2016-01-01

    In this work we study three types of spherically shaped micron and submicron sized amorphous micro silica (MS) as common raw material for production of porous calcium silicate products used for insulation, which are selected on basis of chemical composition and production method. Two of them have...

  18. Surface Structures and Transitions and the Evolution from Firm to Bulk Behavior

    Science.gov (United States)

    1988-07-22

    and vermicular graphite. Advances in cell powder design, together with high brightness synchrotron radiation x-ray sources, have made possible studies...focused beam with an Si dotbie •I monochromator and a Ge analyzer. In the sample cell we used vermicular graphite powder as a ballast to control the

  19. Experimental studies of liquid marbles and superhydrophobic surfaces

    OpenAIRE

    Elliott, SJ

    2009-01-01

    The interaction of water droplets with hydrophobic or rough, superhydrophobic solid surfaces has been studied. Such surfaces may be found in the natural world and their potential applications range from waterproof and self-cleaning surfaces to droplet microfluidics. A measure of hydrophobicity is obtained from the angle between the liquid and solid surface measured from the solid through the liquid, known as the contact angle. Variations in this angle can indicate not only a level of ‘wetting...

  20. Phase Transitions in Frustrated Vector Spin Systems: Numerical Studies

    Science.gov (United States)

    Loison, Damien

    The following sections are included: * Introduction * Breakdown of symmetry * Symmetry in the high-temperature region * Breakdown of symmetry for ferromagnetic systems * Breakdown of symmetry for frustrated systems * Stacked triangular antiferromagnetic lattices * bct helimagnets * Stacked J1-J2 square lattices * The simple cubic J1-J2 lattice * J1-J2-J3 lattice * Villain lattice and fully frustrated simple cubic lattice * Face-centered cubic lattice (fcc) * Hexagonal-close-packed lattice (hcp) * Pyrochlores * Other lattices * STAR lattices * Dihedral lattices VN,2 * Right-handed trihedral lattices V3,3 * P-hedral lattices VN,P * Ising and Potts-VN,1 model * Ising and Potts-N,2 model * Landau-Ginzburg model * Cubic term in Hamiltonian * Summary * Phase transitions between two and four dimensions: 2 Potts model * O(N)/O(N - P) breakdown of symmetry for d = 3 * Z2 ⊗ SO(N)/SO(N - 1) breakdown of symmetry for d = 3 * Z3 ⊗ SO(N)/SO(N - 1) breakdown of symmetry for d = 3 * Zq ⊗ O(N)/O(N - 2) and other breakdown of symmetry in d = 3 * Conclusion * O(N) frustrated vector spins in d = 2 * Introduction * Non frustrated XY spin systems * Frustrated XY spin systems: Z2 ⊗ SO(2) * Frustrated XY spin systems: Z3 ⊗ SO(2) * Frustrated XY spin systems: Z2 ⊗ Z2 ⊗ SO(2) and Z3 ⊗ Z2 ⊗ SO(2) * Frustrated Heisenberg spin systems: SO(3) * Frustrated Heisenberg spin systems: Z2 ⊗ SO(3), Z3 ⊗ SO(3) … * Topological defects for N ≥ 4 * General conclusions * Acknowledgments * Appendix A: Monte Carlo simulation * Appendix B: Renormalization group: Landau-Ginzburg theory, expansions in fixed dimension d = 3 and for d = 4 - ɛ and its implications for experiments * References

  1. 反射式高能电子衍射实时监控的分子束外延生长GaAs晶体衬底温度校准及表面相变的研究%Study on temperature calibration and surface phase transition of GaAs crystal substrate in MBE growth by RHEED real-time monitoring

    Institute of Scientific and Technical Information of China (English)

    周勋; 杨再荣; 罗子江; 贺业全; 何浩; 韦俊; 邓朝勇; 丁召

    2011-01-01

    以反射式高能电子衍射(RHEED)作为实时监测工具,根据GaAs(100)表面重构相与衬底温度、As4等效束流压强之间的关系,对分子束外延(MBE)系统中衬底测温系统进行了校准,这种方法也适用于其他的MBE系统.为生长高质量的外延薄膜材料、研究InGaAs表面粗糙化及相变等过程提供了实验依据.%Using RHEED as a real-time monitoring tool, the MBE temperature measurement system was calibrated according to the relationship between GaAs ( 100 ) surface reconstruction phase and the substrate temperature, As4 beam equivalent pressure of the substrate. This approach can also be applied to other MBE systems. It provides an experimental basis of the growth of high-quality epitaxial thin films for studying of the surface roughness of InGaAs, the phase transformation process and the surface morphology.

  2. Ab initio study of proton dynamics on perovskite oxide surfaces

    Directory of Open Access Journals (Sweden)

    Fuyuki Shimojo

    2007-01-01

    Full Text Available First-principles studies of the proton dynamics in perovskite oxides and the water adsorption on various oxide surfaces are briefly reviewed. Recent progress in the study of the microscopic mechanism of the proton absorption from perovskite oxide surfaces is also presented. It is shown that dopant ions on the surface and oxygen vacancies in the inside just below the surface play an important role for the proton absorption, while oxygen vacancies on the surface are influential for the dissociative adsorption of water molecules.

  3. Exploring effective interactions through transition charge density study of 70,72,74,76Ge nuclei

    Indian Academy of Sciences (India)

    A Shukla; P K Raina; P K Rath

    2005-02-01

    Transition charge densities (TCD) for $0^{+} → 2_{1}^{+}$ excitation have been calculated for 70, 72, 74, 76Ge nuclei within microscopic variational framework employing 23/2, 15/2, 21/2 and 19/2 valence space. The calculated TCDs for different monopole variants of Kuo interaction are compared with available experimental results. Other systematics like reduced transition probabilities (2) and static quadrupole moments (2) are also presented. It is observed that the transition density study acts as a sensitive probe for discriminating the response of different parts of effective interactions.

  4. Spin glass transition in canonical AuFe alloys: A numerical study

    Science.gov (United States)

    Zhang, Kai-Cheng; Li, Yong-Feng; Liu, Gui-Bin; Zhu, Yan

    2012-05-01

    Although spin glass transitions have long been observed in diluted magnetic alloys, e.g. AuFe and CuMn alloys, previous numerical studies are not completely consistent with the experiment results. The abnormal critical exponents of the alloys remain still puzzling. By employing parallel tempering algorithm with finite-size scaling analysis, we investigated the phase transitions in canonical AuFe alloys. Our results strongly support that spin glass transitions occur at finite temperatures in the alloys. The calculated critical exponents agree well with those obtained from experiments.

  5. Study of the finite temperature transition in 3-flavor QCD using the R and RHMC algorithms

    CERN Document Server

    Cheng, M; Clark, M A; Jung, C; Kaczmarek, O; Karsch, Frithjof; Laermann, E; Mawhinney, R D; Miao, C; Petreczky, P; Petrov, K V; Schmidt, C; Söldner, W; Umeda, T; Van der Heide, J

    2006-01-01

    We study the finite temperature transition in QCD with three flavors of equal masses using the R and RHMC algorithm on lattices with temporal extent N_{\\tau}=4 and 6. For the transition temperature in the continuum limit we find r_0 T_c=0.429(8) for the light pseudo-scalar mass corresponding to the end point of the 1st order transition region. When comparing the results obtained with the R and RHMC algorithms for p4fat3 action we see no significant step-size errors down to a lightest pseudo-scalar mass of m_{ps} r_0=0.4.

  6. Boundary field induced first-order transition in the 2D Ising model: exact study

    Energy Technology Data Exchange (ETDEWEB)

    Clusel, Maxime [Institut Laue-Langevin, 6 rue Horowitz BP156 X, 38042 Grenoble Cedex (France); Fortin, Jean-Yves [Laboratoire Poncelet, 119002, Bolshoy Vlasyevskiy Pereulok 11, Moscow (Russian Federation)

    2006-02-03

    We present in this paper an exact study of a first-order transition induced by an inhomogeneous boundary magnetic field in the 2D Ising model. From a previous analysis of the interfacial free energy in the discrete case (Clusel and Fortin 2005 J. Phys. A: Math. Gen. 38 2849) we identify, using an asymptotic expansion in the thermodynamic limit, the line of transition that separates the regime where the interface is localized near the boundary from the one where it is propagating inside the bulk. In particular, the transition line has a strong dependence on the aspect ratio of the lattice.

  7. Study of coupled-cluster correlations on electromagnetic transitions and hyperfine structure constants of W VI

    CERN Document Server

    Bhowmik, Anal; Roy, Sourav; Majumder, Sonjoy

    2016-01-01

    This work presents precise calculations of important electromagnetic transition amplitudes along with detail of their many-body correlations using relativistic coupled cluster method. Studies of hyperfine interaction constants, useful for plasma diagnostic, with this correlation exhaustive many-body approach are another important area of this work. The calculated oscillator strengths of allowed transitions, amplitudes of forbidden transitions and lifetimes are compared with the other theoretical results wherever available and they show a good agreement. Hyperfine constants of ?different isotopes of W VI, presented in this paper will be helpful to get accurate picture of abundances of this element in different astronomical bodies.

  8. Near-Surface Dynamics of a Separated Jet in the Coastal Transition Zone off Oregon

    Science.gov (United States)

    2009-08-08

    Radiation conditions in combination with a relaxation nudging term are applied for baro - clinic velocities and for temperature and salinity at open...deRada, S. C. Anderson, B. Penta, and P. J. Martin (2004), Development of a Hierarchy of Nested Models to Study the California Current Sys- tem. In...November 3–5, 2003, Monterey, CA., 74–88, doi 10.1061/40734(145)6. Shulman, I., J. Kindle, P. Martin , S. deRada, J. Doyle, B. Penta, S. Anderson, F

  9. First principle study of the surface reactivity of layered lithium oxides LiMO2 (M = Ni, Mn, Co)

    Science.gov (United States)

    Vallverdu, Germain; Minvielle, Marie; Andreu, Nathalie; Gonbeau, Danielle; Baraille, Isabelle

    2016-07-01

    LiNixMnyCo1 - x - yO2 compounds (NMC) are layered oxides widely used in commercial lithium-ion batteries at the positive electrode. Nevertheless surface reactivity of this material is still not well known. As a first step, based on first principle calculations, this study deals with the electronic properties and the surface reactivity of LiMO2 (M = Co, Ni, Mn) compounds, considering the behavior of each transition metal separately in the same R 3 ̅ mα-NaFeO2-type structure, the one of LiCoO2 and NMC. For each compound, after a brief description of the bare slab electronic properties, we explored the acido-basic and redox properties of the (110) and (104) surfaces by considering the adsorption of a gaseous probe. The chemisorption of SO2 produces both sulfite or sulfate species associated respectively to an acido-basic or a reduction process. These processes are localized on the transition metals of the first two layers of the surface. Although sulfate species are globally favored, a different behavior is obtained depending on both the surface and the transition metal considered. We conclude with a simple scheme which describes the reduction processes on the both surfaces in terms of formal oxidation degrees of transition metals.

  10. Reversible and irreversible changes of surface morphology by order-disorder transition in CuAu alloy

    Energy Technology Data Exchange (ETDEWEB)

    Sachl, Jindrich; Sima, Vladimir; Pfeiler, Wolfgang

    2004-09-22

    The change of symmetry from the disordered fcc structure to tetragonal or orthorhombic structure is accompanied in CuAu alloy by anisotropy of lattice parameters and also by local generation of c-variants of structural antiphase domains. Macroscopic results of these processes can be observed as a dynamic change of the surface morphology. Some surface changes are reversible, on the other hand the internal stresses connected with the order-disorder transformation are also responsible for irreversible surface deformation effects. The domain structure formation can be influenced by external load and a shape memory effect can be observed at special conditions in CuAu. A combination of in-situ microscopic video cinematography and post-mortem 3-D atomic force microscopy (AFM) has been used for the surface study. The AFM images have enabled a detailed analysis of the surface morphology and the cinematography has given an in-situ information dealing with conditions and kinetics of observed surface changes. Measurements on CuAu single- and poly-crystalline samples have been made for a wide variety of experimental conditions (heating/cooling rates, external load, thermal history of the sample)

  11. A comparative study of biomolecule and polymer surface modifications by a surface microdischarge

    Science.gov (United States)

    Bartis, Elliot A. J.; Luan, Pingshan; Knoll, Andrew J.; Graves, David B.; Seog, Joonil; Oehrlein, Gottlieb S.

    2016-02-01

    Cold atmospheric plasma (CAP) sources are attractive sources of reactive species with promising industrial and biomedical applications, but an understanding of underlying surface mechanisms is lacking. A kHz-powered surface microdischarge (SMD) operating with N2/O2 mixtures was used to study the biological deactivation of two immune-stimulating biomolecules: lipopolysaccharide (LPS) and peptidoglycan (PGN), found in bacteria such as Escherichia coli and Staphylococcus aureus, respectively. Model polymers were also studied to isolate specific functional groups. Changes in the surface chemistry were measured to understand which plasma-generated species and surface modifications are important for biological deactivation. The overall goal of this work is to determine which effects of CAP treatment are generic and which bonds are susceptible to attack. CAP treatment deactivated biomolecules, oxidized surfaces, and introduced surface bound NO3. These effects can be controlled by the N2 fraction in O2 and applied voltage and vary among different target surfaces. The SMD was compared with an Ar/O2/N2-fed kHz-powered atmospheric pressure plasma jet and showed much higher surface modifications and surface chemistry tunability compared to the jet. Possible mechanisms are discussed and findings are compared with recent computational investigations. Our results demonstrate the importance of long-lived plasma-generated species and advance an atomistic understanding of CAP-surface interactions.

  12. Experimental Study of Hypersonic Inflatable Aerodynamic Decelerator (HIAD) Aeroshell with Axisymmetric Surface Deflection Patterns

    Science.gov (United States)

    Hollis, Brian R.; Hollingsworth, Kevin E.

    2017-01-01

    A wind tunnel test program was conducted to obtain aeroheating environment data on Hypersonic Inflatable Aerodynamic Decelerator aeroshells with flexible thermal protection systems. Data were obtained on a set of rigid wind tunnel models with surface deflection patterns of various heights that simulated a range of potential in-flight aeroshell deformations. Wind tunnel testing was conducted at Mach 6 at unit Reynolds numbers from 2.1 × 10(exp 6)/ft to 8.3 × 10(exp 6)/ft and angles of attack from 0 deg to 18 deg. Boundary-layer transition onset and global surface heating distribution measurements were performed using phosphor thermography and flow field images were obtained through schlieren photography. Surface deflections were found to both promote early transition of the boundary layer and to augment heating levels for both laminar and turbulent flows. A complimentary computational flow field study was also performed to provide heating predictions for comparison with the measurements as well as boundary layer flow field properties for use in correlating the data. Correlations of the wind tunnel data were developed to predict deflection effects on boundary layer transition and surface heating and were applied to both the wind tunnel test conditions and to the trajectory of NASA's successful IRVE-3 flight test. In general, the correlations produced at least qualitative agreement with the wind tunnel data, although the heating levels were underpredicted for some of the larger surface deflections. For the flight conditions, the correlations suggested that peak heating levels on the leeward side conical flank of the IRVE-3 vehicle may have exceeded those at nose for times late in the trajectory after the peak heating time point. However, the flight estimates were based on a conservative assumption of surface deflection magnitude (i.e., larger) than likely was produced in flight.

  13. Feasibility Studies on Underwater Laser Surface Hardening Process

    Directory of Open Access Journals (Sweden)

    Biao Jin

    2015-01-01

    Full Text Available Laser surface hardening process is a very promising hardening method for ferrous and nonferrous alloys where transformations occur during cooling after laser melting in the solid state. This study experimentally characterizes laser surface hardening of tool steel in both water and air. For the underwater operation, laser surface scanning is performed over the tool steel surface which is immersed in water. The laser surface hardening tests are performed with a maximum 200 W fiber laser with a Gaussian distribution of energy in the beam. For the surface hardening, single-track melting experiment which sequentially scans elongated path of single line has been performed. As the hardened depth depends on the thermal conductivity of the material, the surface temperature and the penetration depth may be varied by underwater laser processing. The feasibility of underwater laser surface hardening process is discussed on the basis of average hardness level and hardened bead shape.

  14. Transitivity on Weierstrass points

    CERN Document Server

    Laing, Zoe

    2010-01-01

    We look for Riemann surfaces whose automorphism group acts transitively on the Weierstrass points. We concentrate on hyperelliptic surfaces, surfaces with PSL(2, q) as automorphism group, Platonic surfaces and Fermat curves.

  15. Magnetic transition phase diagram of cobalt clusters electrodeposited on HOPG: Experimental and micromagnetic modelling study

    Energy Technology Data Exchange (ETDEWEB)

    Rivera, M., E-mail: mrivera@fisica.unam.m [Imperial College London, Department of Chemistry, South Kensington Campus, London SW7 2AZ (United Kingdom); Rios-Reyes, C.H. [Universidad Autonoma Metropolitana-Azcapotzalco, Departamento de Materiales, Av. San Pablo 180, Col. Reynosa Tamaulipas, C.P. 02200, Mexico D.F. (Mexico); Universidad Autonoma del Estado de Hidalgo, Centro de Investigaciones Quimicas, Mineral de la Reforma, Hidalgo, C.P. 42181 (Mexico); Mendoza-Huizar, L.H. [Universidad Autonoma del Estado de Hidalgo, Centro de Investigaciones Quimicas, Mineral de la Reforma, Hidalgo, C.P. 42181 (Mexico)

    2011-04-15

    The magnetic transition from mono- to multidomain magnetic states of cobalt clusters electrodeposited on highly oriented pyrolytic graphite electrodes was studied experimentally using Magnetic Force Microscopy. From these images, it was found that the critical size of the magnetic transition is dominated by the height rather than the diameter of the aggregate. This experimental behavior was found to be consistent with a theoretical single-domain ferromagnetic model that states that a critical height limits the monodomain state. By analyzing the clusters magnetic states as a function of their dimensions, magnetic exchange constant and anisotropy value were obtained and used to calculate other magnetic properties such as the exchange length, magnetic wall thickness, etc. Finally, a micromagnetic simulation study correctly predicted the experimental magnetic transition phase diagram. - Research highlights: > Electrodeposition of cobalt clusters. > Mono to multidomain magnetic transition. > Magnetic phase diagram.

  16. Supercooling transition in phase separated manganite thin films: An electrical transport study

    Science.gov (United States)

    Singh, Sandeep; Kumar, Pawan; Siwach, P. K.; Tyagi, Pawan Kumar; Singh, H. K.

    2014-05-01

    The impact of variation in the relative fractions of the ferromagnetic metallic and antiferromagnetic/charge ordered insulator phases on the supercooling/superheating transition in strongly phase separated system, La5/8-yPryCa3/8MnO3 (y ≈ 0.4), has been studied employing magnetotransport measurements. Our study clearly shows that the supercooling transition temperature is non-unique and strongly depends on the magneto-thermodynamic path through which the low temperature state is accessed. In contrast, the superheating transition temperature remains constant. The thermo-magnetic hysteresis, the separation of the two transitions and the associated resistivity, all are functions of the relative fraction of the coexisting phases.

  17. The consequences of poor communication during transitions from hospital to skilled nursing facility: a qualitative study.

    Science.gov (United States)

    King, Barbara J; Gilmore-Bykovskyi, Andrea L; Roiland, Rachel A; Polnaszek, Brock E; Bowers, Barbara J; Kind, Amy J H

    2013-07-01

    To examine how skilled nursing facility (SNF) nurses transition the care of individuals admitted from hospitals, the barriers they experience, and the outcomes associated with variation in the quality of transitions. Qualitative study using grounded dimensional analysis, focus groups, and in-depth interviews. Five Wisconsin SNFs. Twenty-seven registered nurses. Semistructured questions guided the focus group and individual interviews. SNF nurses rely heavily on written hospital discharge communication to transition individuals into the SNF effectively. Nurses cited multiple inadequacies of hospital discharge information, including regular problems with medication orders (including the lack of opioid prescriptions for pain), little psychosocial or functional history, and inaccurate information regarding current health status. These communication inadequacies necessitated repeated telephone clarifications, created care delays (including delays in pain control), increased SNF staff stress, frustrated individuals and family members, contributed directly to negative SNF facility image, and increased risk of rehospitalization. SNF nurses identified a specific list of information and components that they need to facilitate a safe, high-quality transition. Nurses note multiple deficiencies in hospital-to-SNF transitions, with poor quality discharge communication being identified as the major barrier to safe and effective transitions. This information should be used to refine and support the dissemination of evidence-based interventions that support transitions of care, including the Interventions to Reduce Acute Care Transfers program. © 2013, Copyright the Authors Journal compilation © 2013, The American Geriatrics Society.

  18. Transition study of 3D aerodynamic configures using improved transport equations modeling

    Directory of Open Access Journals (Sweden)

    Xu Jiakuan

    2016-08-01

    Full Text Available As boundary layer transition plays an important role in aerodynamic drag prediction, the proposal and study of transition prediction methods simulating the complex flow phenomena are prerequisite for aerodynamic design. In this paper, with the application of the linear stability theory based on amplification factor transport transition equations on the two-equation shear stress transport (SST eddy-viscosity model, a new method, the SST-NTS-NCF model, is yielded. The new amplification factor transport equation for the crossflow instability induced transition is proposed to add to the NTS equation proposed by Coder, which simulates Tollmien–Schlichting wave transition. The turbulent kinetic energy equation is modified by introducing a new source term that simulates the transition process without the intermittency factor equation. Finally, coupled with these two amplification factor transport equations and SST turbulence model, a four-equation transition turbulence model is built. Comparisons between predictions using the new model and wind-tunnel experiments of NACA64(2A015, NLF(2-0415 and ONERA-D infinite swept wing and ONERA-M6 swept wing validate the predictive quality of the new SST-NTS-NCF model.

  19. Transition study of 3D aerodynamic configures using improved transport equations modeling

    Institute of Scientific and Technical Information of China (English)

    Xu Jiakuan; Bai Junqiang; Zhang Yang; Qiao Lei

    2016-01-01

    As boundary layer transition plays an important role in aerodynamic drag prediction, the proposal and study of transition prediction methods simulating the complex flow phenomena are prerequisite for aerodynamic design. In this paper, with the application of the linear stability theory based on amplification factor transport transition equations on the two-equation shear stress transport (SST) eddy-viscosity model, a new method, the SST-NTS-NCF model, is yielded. The new amplification factor transport equation for the crossflow instability induced transition is proposed to add to the NTS equation proposed by Coder, which simulates Tollmien–Schlichting wave tran-sition. The turbulent kinetic energy equation is modified by introducing a new source term that sim-ulates the transition process without the intermittency factor equation. Finally, coupled with these two amplification factor transport equations and SST turbulence model, a four-equation transition turbulence model is built. Comparisons between predictions using the new model and wind-tunnel experiments of NACA64(2)A015, NLF(2)-0415 and ONERA-D infinite swept wing and ONERA-M6 swept wing validate the predictive quality of the new SST-NTS-NCF model.

  20. An Analisys Of Transitivity Time Megazine A Case Study Of Arts Rubrics

    OpenAIRE

    Winda, Yusta Utami

    2010-01-01

    Skripsi yang berjudul An Analysis of Transitivity Process in Time Magazine: A Case Study of Arts Rubrics. Merupakan suatu kajian Linguistik Fungsional Sistemik pada majalah mingguan Time khususnya pada bidang seni. Untuk mendapatkan proses yang palind dominan digunakan formula yang dikembangkan oleh Bungin (2005,171-172). Analisis proses transitivity didalam skripsi ini menerapkan teori Linguistik Fungsional Sistemik (Systemic Functional Linguistics) yag dipelopori oleh Halliday. Proses ini d...

  1. The Roughening Transition of the 3D Ising Interface: A Monte Carlo Study

    OpenAIRE

    Hasenbusch, M.; Meyer, S.; Pütz, M.

    1996-01-01

    Abstract: We study the roughening transition of an interface in an Ising system on a 3D simple cubic lattice using a finite size scaling method. The particular method has recently been proposed and successfully tested for various solid on solid models. The basic idea is the matching of the renormalization-groupflow of the interface with that of the exactly solvable body centered cubic solid on solid model. We unambiguously confirm the Kosterlitz-Thouless nature of the roughening transition of...

  2. Search for 2νββ excited state transitions and HPGe characterization for surface events in GERDA phase II

    Energy Technology Data Exchange (ETDEWEB)

    Lehnert, Bjoern

    2016-03-01

    } transitions, respectively. These limits are more than two orders of magnitude larger than previous ones and could exclude many old matrix element calculations. In addition to the excited state searches, important measurements and improvements for GERDA Phase II upgrades are performed within this dissertation. 30 new BEGe detectors are characterized for their surface and active volume properties which is an essential ingredient for all future physics analyses in GERDA. These precision measurements reduce the systematic uncertainty of the active volume to a subdominant level. In extension to this, a new model for simulating pulse shapes of n{sup +} electrode surface events is developed. With this model it is demonstrated that the dominant background of {sup 42}K on the detector surfaces can be suppressed by a factor of 145 with an A/E pulse shape cut in Phase II. A further suppression of background is obtained by a liquid argon scintillation light veto. With newly developed Monte Carlo simulations, including the optical scintillation photons, it is demonstrated that {sup 208}Tl in the detectors holders can be suppressed by a factor of 134. {sup 42}K homogeneously distributed in the LAr can be suppressed with this veto in combination with pulse shape cuts by a factor of 170 for BEGe detectors. The characterization measurements and the developed simulation tools presented within this dissertation will help to enhance the sensitivity for all 0/2νββ decay modes and will allow to construct an improved background model in GERDA Phase II.

  3. Phase transition of lipid-like monolayer characterized by second harmonic generation

    Institute of Scientific and Technical Information of China (English)

    于安池; 常青; 赵新生; 周晴中; 李东; 黄岩谊; 程天蓉; 黄春辉

    1999-01-01

    Phase transition of a lipid-like hemicyanine compound characterized by second harmonic generation is studied carefully. The phase transition is assigned as the first order transition between solid state and liquid state. The transition temperature increases with an increase in the surface molecular concentration. A monolayer structure parameter a which is very sensitive to the phase transition is introduced.

  4. Study of Key Factors Determinant Choice of Rail-Based Mass Transit

    Directory of Open Access Journals (Sweden)

    Ircham

    2016-07-01

    Full Text Available Pursuant to regulations of the Ministry of Transportation in 2002 about the type of transport based on the city size, the metropolis with a population of more than 1 million inhabitants are required to have the urban mass transit. Nevertheless, until now not all city-scale population of more than 1 million have mass public transport, either bus or rail-based. Especially for rail-based mass transit, indicated the existing regulations have not been able to challenge the development of rail-based urban mass transit. Learning from the literature study and the experience of countries that already have rail-based urban mass transit it has acquired nine main factors to be taken into account in developing a rail-based urban public transportation. This study was conducted by using Analytical Hierarchy Process method which was further validated through the implementation of the On Focus Group Discussion in the Jakarta City Transportation Council (DTKJ as well as in the City Development Planning Board (Bappeko Surabaya. Finally, the initial result shown five sequences determining factor for the determinant choice of rail-based mass transit, namely: fiscal or economic capacity of the region and society, transport policy, integrated public transport, land use, fare and travel time. Furthermore, the acquisition results of this study can be applied to the selected cities to address the challenges to urban mass transit development.

  5. Coordination modes and bonding of sulfur oxides on transition metal surfaces: combined ab initio and BOC-MP results

    Science.gov (United States)

    Seller, Harrell; Shustorovich, Evgeny

    1996-02-01

    Binding energies for sulfur oxides, SO x, x = 1-3, have been determined for several coordination modes on silver, gold and palladium surfaces employing ab initio quantum chemical methods and the bond order conservation Morse potential (BOC-MP) method. SO 2 coordination was studied in the most detail. In general the agreement between the BOC-MP and ab initio binding energies is good for the (111) surfaces of silver and palladium with both methods predicting that, in the zero coverage limit, di-coordination via S,O and O,O will be more favorable energetically than mono-coordination via S. In the case of chemisorption on the Pd (110) surface the two methods agree well for the cases in which there are formulas for the BOC-MP binding energies. In going from the (111) surfaces to the (110) surfaces of silver and palladium the ab initio calculations predict that the preferred chemisorption site shifts from the bridge site to the hollow site. On the silver surfaces the net charge transferred to the adsorbate as judged from the Mulliken populations correlates roughly with the binding energy. No significant charge transfer was found on the palladium surfaces. Our SO 2 chemisorption calculations indicate that the work functions of the metal surfaces examined should increase upon mono-S adsorption, increase to a lesser extent upon di S,O adsorption and may even decrease upon di O,O adsorption. Ab initio calculations provide evidence of the existence of SO 2 surface dimers. The binding energy predicted by the BOC-MP model for SO 3 in the bridging site agrees well with the ab initio result for SO 3 di-coordinated in the long bridge of the Ag(110) surface. The methods yield similar predictions for the case of SO on silver. Our modeling provides a coherent picture consistent with many aspects of the experimental literature. We present some model predictions, particularly the di O,O coordination mode for SO 2, that require verification experimentally.

  6. Analysis of the thermochemistry of C sub 2 hydrocarbons on transition metal surfaces using a refined BOC-MP approach

    Energy Technology Data Exchange (ETDEWEB)

    Bell, A.T. (Lawrence Berkeley Lab., CA (United States)); Shustorovich, E. (Eastman Kodak Co., Rochester, NY (United States))

    1990-01-01

    A refined version of the BOC-MP (bond-order-conservation Morse-potential) approach has been used to calculate the heats of adsorption and the activation barriers for dissociation and recombination of C{sub 2}H{sub x} species on transition metals surfaces, such as Fe/W(110), Ni(111), and Pt(111). The calculations reveal distinct periodic patterns of C{sub 2}H{sub x} transformations. In particular, it is found that most of the decomposition routes of ethylene and acetylene are strongly exothermic on Fe and W, but are mildly endothermic on Pt. Accordingly, the calculations predict that C-H and C-C bond cleavage from the gas phase occurs practically without activation on Fe and W, but with finite activation barriers on Ni and especially Pt. The conceivable pathways of C{sub 2}H{sub x} decompositions are discussed in detail. The projections of the refined BOC-MP approach are in much better agreement with experiment, as compared with the authors' previous calculations.

  7. Analysis of the thermochemistry of C 2 hydrocarbons on transition metal surfaces using a refined BOC-MP approach

    Science.gov (United States)

    Bell, Alexis T.; Shustorovich, Evgeny

    1990-09-01

    A refined version of the BOC-MP (bond-order-conservation Morse-potential) approach has been used to calculate the heats of adsorption and the activation barriers for dissociation and recombination of C 2H x species on transition metal surfaces, such as Fe/W(110), Ni(111), and Pt(111). The calculations reveal distinct periodic patterns of C 2H x transformations. In particular, it is found that most of the decomposition routes of ethylene and acetylene are strongly exothermic on Fe and W, but are mildly endothermic on Pt. Accordingly, the calculations predict that C-H and C-C bond cleavage from the gas phase occurs practically without activation on Fe and W, but with finite activation barriers on Ni and especially Pt. The conceivable pathways of C 2H x decompositions are discussed in detail. The projections of the refined BOC-MP approach are in much better agreement with experiment, as compared with our previous calculations.

  8. Gradual and small decrease of glacial sea surface temperatures in the eastern equatorial Indian ocean across the Mid-Pleistocene Transition

    Science.gov (United States)

    Casse, Marie; Malaize, Bruno; Bassinot, Franck; Caillon, Nicolas; Degaridel-Thoron, Thibault; Rebaubier, Hélène; Charlier, Karine; Caley, Thibaut; Marieu, Vincent; Beaufort, Luc; Rojas, Virginia; Meynadier, Laure; Valet, Jean Pierre; Reaud, Yvan

    2015-04-01

    The Mid-Pleistocene Transition (MPT), between about 1.2 and 0.7 Ma, is characterized by the emergence of asymmetric, high-amplitude 100 ka cycles, which contrast with the low amplitude, 41 kyr cycles that dominate the early Pleistocene climate. Here, we study the sediment core MD12-3409, which spans the last ~ 1.75 Ma, to document hydrographic changes across the MPT in the Eastern Equatorial Indian Ocean. Stratigraphy is based on benthic foraminifera delta18O and we reconstruct Sea Surface Temperatures (SST) using the Mg/Ca ratio of Globigerinoides ruber, a surface dwelling planktonic foraminifera. Our results reveal a progressive cooling of glacial maxima across the MPT but no long-term trend in mean SST over the last 1.75 Ma. The main periodicity of the surface temperature signal shifts from 41 kyr before the MPT, to both 100 kyr and 41 kyr for the post MPT time period. Over the last 800 ka, the strong correlation between core MD12-3409 SST fluctuations and the atmospheric CO2 record suggests a global, greenhouse forcing for the tropical Indian SST over the post-MPT time period. Within the MPT, and for earlier time interval, changes in temperature gradients between our SST record and other temperature records in, or at the edge of, the Pacific Warm Pool, could suggest reorganizations of sea surface circulation and lateral heat exchanges. Since the MPT, the amplification of sea level lowering during glacial periods might have shoaled the Indonesian Through Flow (ITF) gateway, restricting hydrographic exchanges between Pacific and Indian oceans.

  9. C-di-GMP Regulates Motile to Sessile Transition by Modulating MshA Pili Biogenesis and Near-Surface Motility Behavior in Vibrio cholerae.

    Science.gov (United States)

    Jones, Christopher J; Utada, Andrew; Davis, Kimberly R; Thongsomboon, Wiriya; Zamorano Sanchez, David; Banakar, Vinita; Cegelski, Lynette; Wong, Gerard C L; Yildiz, Fitnat H

    2015-10-01

    In many bacteria, including Vibrio cholerae, cyclic dimeric guanosine monophosphate (c-di-GMP) controls the motile to biofilm life style switch. Yet, little is known about how this occurs. In this study, we report that changes in c-di-GMP concentration impact the biosynthesis of the MshA pili, resulting in altered motility and biofilm phenotypes in V. cholerae. Previously, we reported that cdgJ encodes a c-di-GMP phosphodiesterase and a ΔcdgJ mutant has reduced motility and enhanced biofilm formation. Here we show that loss of the genes required for the mannose-sensitive hemagglutinin (MshA) pilus biogenesis restores motility in the ΔcdgJ mutant. Mutations of the predicted ATPase proteins mshE or pilT, responsible for polymerizing and depolymerizing MshA pili, impair near surface motility behavior and initial surface attachment dynamics. A ΔcdgJ mutant has enhanced surface attachment, while the ΔcdgJmshA mutant phenocopies the high motility and low attachment phenotypes observed in a ΔmshA strain. Elevated concentrations of c-di-GMP enhance surface MshA pilus production. MshE, but not PilT binds c-di-GMP directly, establishing a mechanism for c-di-GMP signaling input in MshA pilus production. Collectively, our results suggest that the dynamic nature of the MshA pilus established by the assembly and disassembly of pilin subunits is essential for transition from the motile to sessile lifestyle and that c-di-GMP affects MshA pilus assembly and function through direct interactions with the MshE ATPase.

  10. Oxidation of clean silicon surfaces studied by four-point probe surface conductance measurements

    DEFF Research Database (Denmark)

    Petersen, Christian Leth; Grey, Francois; Aono, M.

    1997-01-01

    We have investigated how the conductance of Si(100)-(2 x 1) and Si(111)-(7 x 7) surfaces change during exposure to molecular oxygen. A monotonic decrease in conductance is seen as the (100) surfaces oxidizes. In contract to a prior study, we propose that this change is caused by a decrease in sur...

  11. Hungarian Librarianship in Transition: An Academic Case Study.

    Science.gov (United States)

    Koltay, Zsuzsa; Parmer, Coleen

    This case study of the Kossuth Lajos Tudomanyeyetem, an academic library in Debrecen (Hungary), conducted in May 1992, describes its functioning and needs. Information gathered through a series of interviews, tours, library reports, and a review of relevant literature forms the basis for the case study. An overview of the library in its historical…

  12. EFFECT OF SCANDIUM ON HIDROGEN DISSOCIATION ENERGY AT MAGNESIUM SURFACE: AB INITIO DFT STUDY

    Directory of Open Access Journals (Sweden)

    I Wayan Sutapa

    2010-07-01

    Full Text Available The dissociative chemisorption of hydrogen on both pure and Sc-incorporated Mg(0001 surfaces have been studied by ab initio density functional theory (DFT calculation. The calculated dissociation energy of hydrogen molecule on a pure Mg(0001 surface (1.200 eV is in good agreement with comparable theoretical studies. For the Sc-incorporated Mg(0001 surface, the activated barrier decreases to 0.780 eV due to the strong interaction between the molecular orbital of hydrogen and the d metal state of Sc. This could explain the experimentally observed improvement in absorption kinetics of hydrogen when transition metals have been introduced into the magnesium materials.   Keywords: Dissociation, Adsorption, Chemisorptions, DFT, Magnesium

  13. Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition: The Case of Phosphorene

    CERN Document Server

    Reeves, Kyle G; Kanai, Yosuke

    2016-01-01

    Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, especially when commonly-used density functional theory (DFT) methods might not be satisfactory. We present a theoretical study of martensitic phase transition of a two-dimensional phosphorene by employing diffusion Monte Carlo (DMC) approach to investigate the energetics of this phase transition. The DMC calculation supports DFT prediction of having a rather diffusive barrier that is characterized by having two transition states, in addition to confirming that the so-called black and blue phases of phosphorene are essentially degenerate. At the same time, the calculation shows the importance of treating correlation energy accurately for describing the energy changes in the martensitic phase transition, as is already widely appreciated for chemical bond formation/dissociation. Building on the atomistic characterization of the phase tr...

  14. Kinetics study of crystallization with the disorder-bcc-fcc phase transition of charged colloidal dispersions.

    Science.gov (United States)

    Zhou, Hongwei; Xu, Shenghua; Sun, Zhiwei; Du, Xuan; Liu, Lixia

    2011-06-21

    Structure transformation (disorder-bcc-fcc) in charged colloidal dispersions, as a manifestation of the Ostwald's step rule, was confirmed by means of reflection spectrum (RS) measurements in our previous study. By taking advantage of a reflection spectrum containing plenty of information about the crystallization behaviors, time-dependent changes of parameters associated with the crystal structure and composition during the disorder-bcc-fcc transition are reported by treating the data from RS in this article. In addition, Avrami's model is adopted to analyze the transition process and investigate the transition rate. On the basis of the above investigations, associated kinetic features of crystallization with the disorder-bcc-fcc transition are described.

  15. Transiting Exoplanet Studies and Community Targets for JWST's Early Release Science Program

    CERN Document Server

    Stevenson, Kevin B; Bean, Jacob L; Beichman, Charles; Fraine, Jonathan; Kilpatrick, Brian M; Krick, J E; Lothringer, Joshua D; Mandell, Avi M; Valenti, Jeff A; Agol, Eric; Angerhausen, Daniel; Barstow, Joanna K; Birkmann, Stephan M; Burrows, Adam; Cowan, Nicolas B; Crouzet, Nicolas; Cubillos, Patricio E; Curry, S M; Dalba, Paul A; de Wit, Julien; Deming, Drake; Desert, Jean-Michel; Doyon, Rene; Dragomir, Diana; Ehrenreich, David; Fortney, Jonathan J; Munoz, Antonio Garcia; Gibson, Neale P; Gizis, John E; Greene, Thomas P; Harrington, Joseph; Heng, Kevin; Kataria, Tiffany; Kempton, Eliza M -R; Knutson, Heather; Kreidberg, Laura; Lafreniere, David; Lagage, Pierre-Olivier; Line, Michael R; Lopez-Morales, Mercedes; Madhusudhan, Nikku; Morley, Caroline V; Rocchetto, Marco; Schlawin, Everett; Shkolnik, Evgenya L; Shporer, Avi; Sing, David K; Todorov, Kamen O; Tucker, Gregory S; Wakeford, Hannah R

    2016-01-01

    The James Webb Space Telescope will revolutionize transiting exoplanet atmospheric science due to its capability for continuous, long-duration observations and its larger collecting area, spectral coverage, and spectral resolution compared to existing space-based facilities. However, it is unclear precisely how well JWST will perform and which of its myriad instruments and observing modes will be best suited for transiting exoplanet studies. In this article, we describe a prefatory JWST Early Release Science (ERS) program that focuses on testing specific observing modes to quickly give the community the data and experience it needs to plan more efficient and successful future transiting exoplanet characterization programs. We propose a multi-pronged approach wherein one aspect of the program focuses on observing transits of a single target with all of the recommended observing modes to identify and understand potential systematics, compare transmission spectra at overlapping and neighboring wavelength regions...

  16. Velocity mode transition of dynamic crack propagation in hyperviscoelastic materials: A continuum model study

    Science.gov (United States)

    Kubo, Atsushi; Umeno, Yoshitaka

    2017-02-01

    Experiments of crack propagation in rubbers have shown that a discontinuous jump of crack propagation velocity can occur as energy release rate increases, which is known as the “mode transition” phenomenon. Although it is believed that the mode transition is strongly related to the mechanical properties, the nature of the mode transition had not been revealed. In this study, dynamic crack propagation on an elastomer was investigated using the finite element method (FEM) with a hyperviscoelastic material model. A series of pure shear test was carried out numerically with FEM simulations and crack velocities were measured under various values of tensile strain. As a result, our FEM simulations successfully reproduced the mode transition. The success of realising the mode transition phenomenon by a simple FEM model, which was achieved for the first time ever, helped to explain that the phenomenon occurs owing to a characteristic non-monotonic temporal development of principal stress near the crack tip.

  17. Studies on the Transition Metal Ion Induced Fluorescence Enhancement of 1,8-Naphthalimide Derivatives

    Institute of Scientific and Technical Information of China (English)

    WEN,Guo-Tao; ZHU,Man-Zhou; WANG,Zhuo; MENG,Xiang-Ming; HU,Hui-Yuan; GUO,Qing-Xiang

    2006-01-01

    Two fluorosensor systems have been designed and synthesized with their photophysical properties and fluorescence responses toward the transition metal ions studied. The fluorosensor was composed of 1,8-naphthalimide and 4-chloro-1,8-naphthalimide as fluorophore respectively, an amino moiety as the receptor and a hydrocarbon chain as the spacer to link the fluorophore and receptor. Fluorescence intensity of these systems is very weak due to the process of the efficient intramolecular photoinduced electron transfer (PET) in the absence of metal ions. Titration of the transition metal ions can switch on the fluorescence immediately. The intensity of released fluorescence is even higher than the expected from the consideration of the PET in these systems. It may be rationalized that the receptor bound to transition metal ions and the solvation of the fluorophore by the water molecules from the hydrated transition metal salts, may significantly cause fluorescence enhancement.

  18. Turning reduced density matrix theory into a practical tool for studying the Mott transition

    Science.gov (United States)

    Pernal, Katarzyna

    2015-11-01

    Strongly correlated systems pose a challenge for theoretical methods based on an independent electron approximation. Such methods struggle to predict a nonzero gap in Mott insulators or to capture the correct physics of the insulator-to-metal phase transition in strongly correlated materials. In a recent paper by Shinohara et al (2015 New J. Phys. 17 093038) it is shown that strongly correlated materials and correct descriptions of their phase transitions are within the reach of reduced density matrix functional theory (RDMFT) approximations. For a doping-induced phase transition, not only is a satisfactory agreement with experimental spectra found for NiO but it is also shown that the physical picture of the observed Mott transition stays in line with more computationally demanding many-body theories. This is an important step toward providing an RDMFT-based computation tool for studying strongly correlated materials.

  19. Critical Transitions in Public Opinion: A Case Study of American Presidential Election

    CERN Document Server

    Chung, Ning Ning; Lai, Choy Heng

    2016-01-01

    At the tipping point, it is known that small incident can trigger dramatic societal shift. Getting early-warning signals for such changes are valuable to avoid detrimental outcomes such as riots or collapses of nations. However, it is notoriously hard to capture the processes of such transitions in the real-world. Here, we demonstrate the occurrence of a major shift in public opinion in the form of political support. Instead of simple swapping of ruling parties, we study the regime shift of a party popularity based on its attractiveness by examining the American presidential elections during 1980-2012. A single irreversible transition is detected in 1991. Once a transition happens, recovery to the original level of attractiveness does not bring popularity of the political party back. Remarkably, this transition is corroborated by tell-tale early-warning signature of critical slowing down. Our approach is applicable to shifts in public attitude within any social system.

  20. Thermodynamics of the α -γ transition in cerium studied by an LDA + Gutzwiller method

    Science.gov (United States)

    Tian, Ming-Feng; Song, Hai-Feng; Liu, Hai-Feng; Wang, Cong; Fang, Zhong; Dai, Xi

    2015-03-01

    Utilizing the local-density approximation (LDA) + Gutzwiller method, we have studied the α -γ transition in cerium. Our results indicate that the volume collapse transition between α and γ phases is present at zero temperature with negative pressure. By further providing a newly finite temperature generalization of the LDA + Gutzwiller method (using the mean-field potential approach), the entropy contributed by both electronic quasiparticles and lattice vibration included, we obtain the Gibbs free energy at a given volume and temperature, from which we get the α -γ transition at finite temperature and pressure. Our results indicate that the electronic entropy and lattice vibrational entropy both play important roles in the α -γ transition. We also calculated the equation of state and phase diagram of cerium, finding good agreement with the experiments.