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Sample records for liquid 3d transition

  1. Chemical states of 3d transition metal impurities in a liquid lead-bismuth eutectic analyzed using first principles calculations.

    PubMed

    Han, Jeong-Hwan; Oda, Takuji

    2017-04-12

    Steels are easily corroded in a liquid lead-bismuth eutectic (LBE) because their components, such as Fe, Cr and Ni, exhibit a high solubility in the liquid LBE. To understand the reason for such a high solubility of these 3d transition metals, we have performed first-principles molecular dynamics calculations and analyzed the pair-correlation functions, electronic densities of states, and Bader charges and volumes of the 3d transition metals dissolved in the liquid LBE as impurities. The calculations show that the 4s and 3d orbitals of the 3d impurity atoms largely interact with the 6p band of the LBE, which generates bonding orbitals. We suggest that the high stability of 3d metals in the liquid LBE is caused by the interactions of the 4s and 3d orbitals with the 6p band. Spin polarization is induced by V, Cr, Mn, Fe and Co impurity atoms in a similar manner to the Slater-Pauling curve of solid transition metals, which exhibits a downward shift in the atomic number by approximately two. Based on the degree of spin polarization and the shifted trend of the Slater-Pauling curve, we suggest that Ni exhibits a higher solubility than Cr and Fe because of the differences in their interaction strengths between their 3d orbitals and the 6p band. In addition, the 4s and 3d orbitals of the 3d impurity atoms were found to interact more favorably with the Bi 6p band than the Pb 6p band, which is consistent with the fact that liquid Bi is more corrosive to steels than is liquid Pb.

  2. Transition from a 2D Degenerate Bose Liquid to 3D Superfluid in 4He Films Formed in Nanopores

    NASA Astrophysics Data System (ADS)

    Matsushita, Taku; Hieda, Mitsunori; Toda, Ryo; Inagaki, Shinji; Wada, Nobuo

    2017-10-01

    The phase transition mechanism in a new dimensional condition was studied for the 4He film formed in 3D nanopore where pores of 2.7 nm diameter are connected in 3D with a period of 5.5 nm. In the case of a very low superfluid onset temperature TSF at a low coverage, a sharp and large peak of the specific heat indicates the typical 3D transition of the 4He film. This is understood by comparing the relative lengths among the 3D and 2D mean atomic distances and the 3D connection length of the film. When the coverage is increased, these length relations are changed to a new dimensional condition. We observed a sharp peak at TSF of the 3D transition up to 1.1 K. For a thick film, we also observed a hump at TB, which is higher than TSF. The hump is attributed to a phase change to a 2D degenerate state with a finite amplitude but without a long range order in the phase of superfluid order parameters. This indicates a new type of transition at TSF from the 2D degenerate state to the 3D superfluid, which is essentially different from the Kosterlitz-Thouless transition.

  3. 3D Kitaev spin liquids

    NASA Astrophysics Data System (ADS)

    Hermanns, Maria

    The Kitaev honeycomb model has become one of the archetypal spin models exhibiting topological phases of matter, where the magnetic moments fractionalize into Majorana fermions interacting with a Z2 gauge field. In this talk, we discuss generalizations of this model to three-dimensional lattice structures. Our main focus is the metallic state that the emergent Majorana fermions form. In particular, we discuss the relation of the nature of this Majorana metal to the details of the underlying lattice structure. Besides (almost) conventional metals with a Majorana Fermi surface, one also finds various realizations of Dirac semi-metals, where the gapless modes form Fermi lines or even Weyl nodes. We introduce a general classification of these gapless quantum spin liquids using projective symmetry analysis. Furthermore, we briefly outline why these Majorana metals in 3D Kitaev systems provide an even richer variety of Dirac and Weyl phases than possible for electronic matter and comment on possible experimental signatures. Work done in collaboration with Kevin O'Brien and Simon Trebst.

  4. LASTRAC.3d: Transition Prediction in 3D Boundary Layers

    NASA Technical Reports Server (NTRS)

    Chang, Chau-Lyan

    2004-01-01

    Langley Stability and Transition Analysis Code (LASTRAC) is a general-purpose, physics-based transition prediction code released by NASA for laminar flow control studies and transition research. This paper describes the LASTRAC extension to general three-dimensional (3D) boundary layers such as finite swept wings, cones, or bodies at an angle of attack. The stability problem is formulated by using a body-fitted nonorthogonal curvilinear coordinate system constructed on the body surface. The nonorthogonal coordinate system offers a variety of marching paths and spanwise waveforms. In the extreme case of an infinite swept wing boundary layer, marching with a nonorthogonal coordinate produces identical solutions to those obtained with an orthogonal coordinate system using the earlier release of LASTRAC. Several methods to formulate the 3D parabolized stability equations (PSE) are discussed. A surface-marching procedure akin to that for 3D boundary layer equations may be used to solve the 3D parabolized disturbance equations. On the other hand, the local line-marching PSE method, formulated as an easy extension from its 2D counterpart and capable of handling the spanwise mean flow and disturbance variation, offers an alternative. A linear stability theory or parabolized stability equations based N-factor analysis carried out along the streamline direction with a fixed wavelength and downstream-varying spanwise direction constitutes an efficient engineering approach to study instability wave evolution in a 3D boundary layer. The surface-marching PSE method enables a consistent treatment of the disturbance evolution along both streamwise and spanwise directions but requires more stringent initial conditions. Both PSE methods and the traditional LST approach are implemented in the LASTRAC.3d code. Several test cases for tapered or finite swept wings and cones at an angle of attack are discussed.

  5. Solid-liquid phase transitions in 3D systems with the inverse-power and Yukawa potentials

    NASA Astrophysics Data System (ADS)

    Vaulina, O. S.; Koss, X. G.

    2016-03-01

    The melting of face-centered cubic (fcc) and body-centered cubic (bcc) crystal lattices was studied analytically and numerically for the systems of particles interacting via the inverse-power-law and Yukawa potentials. New approach is proposed for determination of the solid-liquid phase transitions in these systems. The suggested approach takes into account a nonlinearity (anharmonicity) of pair interaction forces and allows to correctly predict the conditions of melting of the systems with various isotropic pair interaction potentials. The obtained results are compared with the existing theoretical and numerical data.

  6. Optically rewritable 3D liquid crystal displays.

    PubMed

    Sun, J; Srivastava, A K; Zhang, W; Wang, L; Chigrinov, V G; Kwok, H S

    2014-11-01

    Optically rewritable liquid crystal display (ORWLCD) is a concept based on the optically addressed bi-stable display that does not need any power to hold the image after being uploaded. Recently, the demand for the 3D image display has increased enormously. Several attempts have been made to achieve 3D image on the ORWLCD, but all of them involve high complexity for image processing on both hardware and software levels. In this Letter, we disclose a concept for the 3D-ORWLCD by dividing the given image in three parts with different optic axis. A quarter-wave plate is placed on the top of the ORWLCD to modify the emerging light from different domains of the image in different manner. Thereafter, Polaroid glasses can be used to visualize the 3D image. The 3D image can be refreshed, on the 3D-ORWLCD, in one-step with proper ORWLCD printer and image processing, and therefore, with easy image refreshing and good image quality, such displays can be applied for many applications viz. 3D bi-stable display, security elements, etc.

  7. Characterization of flow pattern transitions for horizontal liquid-liquid pipe flows by using multi-scale distribution entropy in coupled 3D phase space

    NASA Astrophysics Data System (ADS)

    Zhai, Lu-Sheng; Zong, Yan-Bo; Wang, Hong-Mei; Yan, Cong; Gao, Zhong-Ke; Jin, Ning-De

    2017-03-01

    Horizontal oil-water two-phase flows often exist in many industrial processes. Uncovering the dynamic mechanism of the flow pattern transition is of great significance for modeling the flow parameters. In this study we propose a method called multi-scale distribution entropy (MSDE) in a coupled 3D phase space, and use it to characterize the flow pattern transitions in horizontal oil-water two-phase flows. Firstly, the proposed MSDE is validated with Lorenz system and ARFIMA processes. Interestingly, it is found that the MSDE is dramatically associated with the cross-correlations of the coupled time series. Then, through conducting the experiment of horizontal oil-water two-phase flows, the upstream and downstream flow information is collected using a conductance cross-correlation velocity probe. The coupled cross-correlated signals are investigated using the MSDE method, and the results indicate that the MSDE is an effective tool uncovering the complex dynamic behaviors of flow pattern transitions.

  8. 3D printing of liquid metals as fugitive inks for fabrication of 3D microfluidic channels.

    PubMed

    Parekh, Dishit P; Ladd, Collin; Panich, Lazar; Moussa, Khalil; Dickey, Michael D

    2016-05-21

    This paper demonstrates a simple method to fabricate 3D microchannels and microvasculature at room temperature by direct-writing liquid metal as a sacrificial template. The formation of a surface oxide skin on the low-viscosity liquid metal stabilizes the shape of the printed metal for planar and out-of-plane structures. The printed structures can be embedded in a variety of soft (e.g. elastomeric) and rigid (e.g. thermoset) polymers. Both acid and electrochemical reduction are capable of removing the oxide skin that forms on the metal, which destabilizes the ink so that it withdraws from the encapsulating material due to capillary forces, resulting in nearly full recovery of the fugitive ink at room temperature. Whereas conventional fabrication procedures typically confine microchannels to 2D planes, the geometry of the printed microchannels can be varied from a simple 2D network to complex 3D architectures without using lithography. The method produces robust monolithic structures without the need for any bonding or assembling techniques that often limit the materials of construction of conventional microchannels. Removing select portions of the metal leaves behind 3D metal features that can be used as antennas, interconnects, or electrodes for interfacing with lab-on-a-chip devices. This paper describes the capabilities and limitations of this simple process.

  9. Computational analysis of flow in 3D propulsive transition ducts

    NASA Technical Reports Server (NTRS)

    Sepri, Paavo

    1990-01-01

    A numerical analysis of fully three dimensional, statistically steady flows in propulsive transition ducts being considered for use in future aircraft of higher maneuverability is investigated. The purpose of the transition duct is to convert axisymmetric flow from conventional propulsion systems to that of a rectangular geometry of high aspect ratio. In an optimal design, the transition duct would be of minimal length in order to reduce the weight penalty, while the geometrical change would be gradual enough to avoid detrimental flow perturbations. Recent experiments conducted at the Propulsion Aerodynamics Branch have indicated that thrust losses in ducts of superelliptic cross-section can be surprisingly low, even if flow separation occurs near the divergent walls. In order to address the objective of developing a rational design procedure for optimal transition ducts, it is necessary to have available a reliable computational tool for the analysis of flows achieved in a sequence of configurations. Current CFD efforts involving complicated geometries usually must contend with two separate but interactive aspects: namely, grid generation and flow solution. The first two avenues of the present investigation were comprised of suitable grid generation for a class of transition ducts of superelliptic cross-section, and the subsequent application of the flow solver PAB3D to this geometry. The code, PAB3D, was developed as a comprehensive tool for the solution of both internal and external high speed flows. The third avenue of investigation has involved analytical formulations to aid in the understanding of the nature of duct flows, and also to provide a basis of comparison for subsequent numerical solutions. Numerical results to date include the generation of two preliminary grid systems for duct flows, and the initial application of PAB3D to the corresponding geometries, which are of the class tested experimentally.

  10. Magnetism In 3d Transition Metals at High Pressures

    SciTech Connect

    Iota, V

    2006-02-09

    This research project examined the changes in electronic and magnetic properties of transition metals and oxides under applied pressures, focusing on complex relationship between magnetism and phase stability in these correlated electron systems. As part of this LDRD project, we developed new measurement techniques and adapted synchrotron-based electronic and magnetic measurements for use in the diamond anvil cell. We have performed state-of-the-art X-ray spectroscopy experiments at the dedicated high-pressure beamline HP-CAT (Sector 16 Advanced Photon Source, Argonne National Laboratory), maintained in collaboration with of University of Nevada, Las Vegas and Geophysical Laboratory of The Carnegie Institution of Washington. Using these advanced measurements, we determined the evolution of the magnetic order in the ferromagnetic 3d transition metals (Fe, Co and Ni) under pressure, and found that at high densities, 3d band broadening results in diminished long range magnetic coupling. Our experiments have allowed us to paint a unified picture of the effects of pressure on the evolution of magnetic spin in 3d electron systems. The technical and scientific advances made during this LDRD project have been reported at a number of scientific meetings and conferences, and have been submitted for publication in technical journals. Both the technical advances and the physical understanding of correlated systems derived from this LDRD are being applied to research on the 4f and 5f electron systems under pressure.

  11. Hexagonal liquid crystal lens array for 3D endoscopy.

    PubMed

    Hassanfiroozi, Amir; Huang, Yi-Pai; Javidi, Bahram; Shieh, Han-Ping D

    2015-01-26

    A liquid crystal lens array with a hexagonal arrangement is investigated experimentally. The uniqueness of this study exists in the fact that using convex-ring electrode provides a smooth and controllable applied potential profile across the aperture to manage the phase profile. We observed considerable differences between flat electrode and convex-ring electrode; in particular the lens focal length is variable in a wider range from 2.5cm to infinity. This study presents several noteworthy characteristics such as low driving voltage; 30 μm cell gap and the lens is electrically switchable between 2D/3D modes. We demonstrate a hexagonal LC-lens array for capturing 3D images by using single sensor using integral imaging.

  12. 2D-3D transition of gold cluster anions resolved

    NASA Astrophysics Data System (ADS)

    Johansson, Mikael P.; Lechtken, Anne; Schooss, Detlef; Kappes, Manfred M.; Furche, Filipp

    2008-05-01

    Small gold cluster anions Aun- are known for their unusual two-dimensional (2D) structures, giving rise to properties very different from those of bulk gold. Previous experiments and calculations disagree about the number of gold atoms nc where the transition to 3D structures occurs. We combine trapped ion electron diffraction and state of the art electronic structure calculations to resolve this puzzle and establish nc=12 . It is shown that theoretical studies using traditional generalized gradient functionals are heavily biased towards 2D structures. For a correct prediction of the 2D-3D crossover point it is crucial to use density functionals yielding accurate jellium surface energies, such as the Tao-Perdew-Staroverov-Scuseria (TPSS) functional or the Perdew-Burke-Ernzerhof functional modified for solids (PBEsol). Further, spin-orbit effects have to be included, and large, flexible basis sets employed. This combined theoretical-experimental approach is promising for larger gold and other metal clusters.

  13. Probability Density Function at the 3D Anderson Transition

    NASA Astrophysics Data System (ADS)

    Rodriguez, Alberto; Vasquez, Louella J.; Roemer, Rudolf

    2009-03-01

    The probability density function (PDF) for the wavefunction amplitudes is studied at the metal-insulator transition of the 3D Anderson model, for very large systems up to L^3=240^3. The implications of the multifractal nature of the state upon the PDF are presented in detail. A formal expression between the PDF and the singularity spectrum f(α) is given. The PDF can be easily used to carry out a numerical multifractal analysis and it appears as a valid alternative to the more usual approach based on the scaling law of the general inverse participation rations.

  14. Additive manufacturing. Continuous liquid interface production of 3D objects.

    PubMed

    Tumbleston, John R; Shirvanyants, David; Ermoshkin, Nikita; Janusziewicz, Rima; Johnson, Ashley R; Kelly, David; Chen, Kai; Pinschmidt, Robert; Rolland, Jason P; Ermoshkin, Alexander; Samulski, Edward T; DeSimone, Joseph M

    2015-03-20

    Additive manufacturing processes such as 3D printing use time-consuming, stepwise layer-by-layer approaches to object fabrication. We demonstrate the continuous generation of monolithic polymeric parts up to tens of centimeters in size with feature resolution below 100 micrometers. Continuous liquid interface production is achieved with an oxygen-permeable window below the ultraviolet image projection plane, which creates a "dead zone" (persistent liquid interface) where photopolymerization is inhibited between the window and the polymerizing part. We delineate critical control parameters and show that complex solid parts can be drawn out of the resin at rates of hundreds of millimeters per hour. These print speeds allow parts to be produced in minutes instead of hours.

  15. Voltage controlled magnetism in 3d transitional metals

    NASA Astrophysics Data System (ADS)

    Wang, Weigang

    2015-03-01

    Despite having attracted much attention in multiferroic materials and diluted magnetic semiconductors, the impact of an electric field on the magnetic properties remains largely unknown in 3d transitional ferromagnets (FMs) until recent years. A great deal of effort has been focused on the voltage-controlled magnetic anisotropy (VCMA) effect where the modulation of anisotropy field is understood by the change of electron density among different d orbitals of FMs in the presence of an electric field. Here we demonstrate another approach to alter the magnetism by electrically controlling the oxidation state of the 3d FM at the FM/oxide interface. The thin FM film sandwiched between a heavy metal layer and a gate oxide can be reversibly changed from an optimally-oxidized state with a strong perpendicular magnetic anisotropy to a metallic state with an in-plane magnetic anisotropy, or to a fully-oxidized state with nearly zero magnetization, depending on the polarity and time duration of the applied electric fields. This is a voltage controlled magnetism (VCM) effect, where both the saturation magnetization and anisotropy field of the 3d FM layer can be simultaneously controlled by voltage in a non-volatile fashion. We will also discuss the impact of this VCM effect on magnetic tunnel junctions and spin Hall switching experiments. This work, in collaboration with C. Bi, Y.H. Liu, T. Newhouse-Illige, M. Xu, M. Rosales, J.W. Freeland, O. Mryasov, S. Zhang, and S.G.E. te Velthuis, was supported in part by NSF (ECCS-1310338) and by C-SPIN, one of six centers of STARnet, a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.

  16. Electric-dipole allowed and intercombination transitions among the 3d 5, 3d 44s and 3d 44p levels of Fe IV

    NASA Astrophysics Data System (ADS)

    Deb, Narayan C.; Hibbert, Alan

    2010-07-01

    Oscillator strengths and transition rates for the electric-dipole (E1) allowed and intercombination transitions among 3d 5, 3d 44s and 3d 44p levels of Fe IV are calculated using the CIV3 code of Hibbert and coworkers. Using the Hartree-Fock functions up to 3d orbitals we have also optimized 4s, 4p, 4d, 4f, 5s, 5p and 5d orbitals of which 4s and 4p are taken to be spectroscopic and the remaining orbitals represent corrections to the spectroscopic orbitals or the correlation effects. The J-dependent levels of 108 LS states are included in the calculation and the relativistic effects are accounted for via the Breit-Pauli operator. Configurations are chosen in two steps: (a) two promotions were allowed from the 3p, 3d, 4s and 4p subshells, using all the orbitals; and (b) selective promotions from the 3s subshell are included, but only to the 3s and 4s orbitals. The ab initio fine-structure levels are then fine tuned to reproduce observed energy levels as closely as possible, and the resulting wavefunctions are used to calculate oscillator strengths and transition rates for all possible E1 transitions. For many of these transitions, the present results show good agreement between the length and velocity forms while for some transitions, some large disagreements are found with other available results. The complete list of weighted oscillator strengths, transition rates, and line strengths for transitions among the fine structure levels of the three lowest configurations are presented in ascending order of wavelength.

  17. Neutron scattering signatures of the 3D hyperhoneycomb Kitaev quantum spin liquid

    NASA Astrophysics Data System (ADS)

    Smith, A.; Knolle, J.; Kovrizhin, D. L.; Chalker, J. T.; Moessner, R.

    2015-11-01

    Motivated by recent synthesis of the hyperhoneycomb material β -Li2IrO3 , we study the dynamical structure factor (DSF) of the corresponding 3D Kitaev quantum spin-liquid (QSL), whose fractionalized degrees of freedom are Majorana fermions and emergent flux loops. The properties of this 3D model are known to differ in important ways from those of its 2D counterpart—it has a finite-temperature phase transition, as well as distinct features in the Raman response. We show, however, that the qualitative behavior of the DSF is broadly dimension-independent. Characteristics of the 3D DSF include a response gap even in the gapless QSL phase and an energy dependence deriving from the Majorana fermion density of states. Since the majority of the response is from states containing a single Majorana excitation, our results suggest inelastic neutron scattering as the spectroscopy of choice to illuminate the physics of Majorana fermions in Kitaev QSLs.

  18. The 3d84s-3d84p transitions in Br IX

    NASA Astrophysics Data System (ADS)

    Zeng, X. T.; Jupén, C.; Livingston, A. E.; Westerlind, M.; Engström, L.; Martinson, I.

    1990-08-01

    The spectrum of bromine was studied in the region 450-1100 Å, using the beam-foil method with 6 MeV ions from a tandem accelerator. On the basis of isoelectronic extrapolations and theoretical calculations, 32 lines were classified as transitions between the 3p63d84s and 3p63d84p configurations of Co-like Br IX. Of the 16 possible 4s levels 13 have been located, and 11 new 4p levels have been added to the previously known ones. Only 4 of all the 4p levels (45 in total) remain to be found.

  19. 3D printed metal columns for capillary liquid chromatography.

    PubMed

    Sandron, S; Heery, B; Gupta, V; Collins, D A; Nesterenko, E P; Nesterenko, P N; Talebi, M; Beirne, S; Thompson, F; Wallace, G G; Brabazon, D; Regan, F; Paull, B

    2014-12-21

    Coiled planar capillary chromatography columns (0.9 mm I.D. × 60 cm L) were 3D printed in stainless steel (316L), and titanium (Ti-6Al-4V) alloys (external dimensions of ~5 × 30 × 58 mm), and either slurry packed with various sized reversed-phase octadecylsilica particles, or filled with an in situ prepared methacrylate based monolith. Coiled printed columns were coupled directly with 30 × 30 mm Peltier thermoelectric direct contact heater/cooler modules. Preliminary results show the potential of using such 3D printed columns in future portable chromatographic devices.

  20. Models for a liquid-liquid phase transition

    NASA Astrophysics Data System (ADS)

    Buldyrev, S. V.; Franzese, G.; Giovambattista, N.; Malescio, G.; Sadr-Lahijany, M. R.; Scala, A.; Skibinsky, A.; Stanley, H. E.

    2002-02-01

    We use molecular dynamics simulations to study two- and three-dimensional models with the isotropic double-step potential which in addition to the hard core has a repulsive soft core of larger radius. Our results indicate that the presence of two characteristic repulsive distances (hard core and soft core) is sufficient to explain liquid anomalies and a liquid-liquid phase transition, but these two phenomena may occur independently. Thus liquid-liquid transitions may exist in systems like liquid metals, regardless of the presence of the density anomaly. For 2D, we propose a model with a specific set of hard core and soft core parameters, that qualitatively reproduces the phase diagram and anomalies of liquid water. We identify two solid phases: a square crystal (high density phase), and a triangular crystal (low density phase) and discuss the relation between the anomalies of liquid and the polymorphism of the solid. Similarly to real water, our 2D system may have the second critical point in the metastable liquid phase beyond the freezing line. In 3D, we find several sets of parameters for which two fluid-fluid phase transition lines exist: the first line between gas and liquid and the second line between high-density liquid (HDL) and low-density liquid (LDL). In all cases, the LDL phase shows no density anomaly in 3D. We relate the absence of the density anomaly with the positive slope of the LDL-HDL phase transition line.

  1. Observation of the 1S0 to 3D1 clock transition in 175Lu+

    NASA Astrophysics Data System (ADS)

    Arnold, K. J.; Kaewuam, R.; Roy, A.; Paez, E.; Wang, S.; Barrett, M. D.

    2016-11-01

    We report direct laser spectroscopy of the 1S0 to 3D1 highly-forbidden M1 clock transition in 175Lu+ . Clock operation is demonstrated on three pairs of Zeeman transitions, one pair from each hyperfine manifold of the 3D1 term. We measure the hyperfine intervals of the 3D1 to 10 ppb uncertainty and infer the optical frequency averaged over the three hyperfine transitions to be 353.639 915 952 2 (6 ) THz. The lifetime of the 3D1 state is inferred to be 174-32+23 hours from the M1 coupling strength.

  2. Controllable liquid crystal gratings for an adaptive 2D/3D auto-stereoscopic display

    NASA Astrophysics Data System (ADS)

    Zhang, Y. A.; Jin, T.; He, L. C.; Chu, Z. H.; Guo, T. L.; Zhou, X. T.; Lin, Z. X.

    2017-02-01

    2D/3D switchable, viewpoint controllable and 2D/3D localizable auto-stereoscopic displays based on controllable liquid crystal gratings are proposed in this work. Using the dual-layer staggered structure on the top substrate and bottom substrate as driven electrodes within a liquid crystal cell, the ratio between transmitting region and shielding region can be selectively controlled by the corresponding driving circuit, which indicates that 2D/3D switch and 3D video sources with different disparity images can reveal in the same auto-stereoscopic display system. Furthermore, the controlled region in the liquid crystal gratings presents 3D model while other regions maintain 2D model in the same auto-stereoscopic display by the corresponding driving circuit. This work demonstrates that the controllable liquid crystal gratings have potential applications in the field of auto-stereoscopic display.

  3. On the shear viscosity of 3D Yukawa liquids

    SciTech Connect

    Donko, Z.; Hartmann, P.

    2008-09-07

    We report calculations of the shear viscosity of three-dimensional strongly-coupled Yukawa liquids, based on two different non-equilibrium molecular dynamics methods. The present simulations intend to improve the accuracy of shear viscosity data, compared to those obtained in earlier studies.

  4. IR Sensor Synchronizing Active Shutter Glasses for 3D HDTV with Flexible Liquid Crystal Lenses

    PubMed Central

    Han, Jeong In

    2013-01-01

    IR sensor synchronizing active shutter glasses for three-dimensional high definition television (3D HDTV) were developed using a flexible liquid crystal (FLC) lens. The FLC lens was made on a polycarbonate (PC) substrate using conventional liquid crystal display (LCD) processes. The flexible liquid crystal lens displayed a maximum transmission of 32% and total response time of 2.56 ms. The transmittance, the contrast ratio and the response time of the flexible liquid crystal lens were superior to those of glass liquid crystal lenses. Microcontroller unit and drivers were developed as part of a reception module with power supply for the IR sensor synchronizing active shutter glasses with the flexible liquid crystal lens prototypes. IR sensor synchronizing active shutter glasses for 3D HDTV with flexible liquid crystal lenses produced excellent 3D images viewing characteristics.

  5. Electronic structure and properties of rare earth and 3d transition metal compounds

    SciTech Connect

    Dagys, R.; Babonas, G.J. )

    1994-03-01

    Excitation energies of various electronic configurations in rare earth and 3d transition metal compounds are considered and related to the peculiarities of the observed electrical and optical properties. Intraionic excitations of 4f, 3d electrons to less localized nl states are shown to be equally important as interionic d-d or charge transfer transitions usually considered, and to be even more significant in compounds containing low valence metals.

  6. XUV spectra of 2nd transition row elements: identification of 3d-4p and 3d-4f transition arrays

    NASA Astrophysics Data System (ADS)

    Lokasani, Ragava; Long, Elaine; Maguire, Oisin; Sheridan, Paul; Hayden, Patrick; O'Reilly, Fergal; Dunne, Padraig; Sokell, Emma; Endo, Akira; Limpouch, Jiri; O'Sullivan, Gerry

    2015-12-01

    The use of laser produced plasmas (LPPs) in extreme ultraviolet/soft x-ray lithography and metrology at 13.5 nm has been widely reported and recent research efforts have focused on developing next generation sources for lithography, surface morphology, patterning and microscopy at shorter wavelengths. In this paper, the spectra emitted from LPPs of the 2nd transition row elements from yttrium (Z = 39) to palladium (Z = 46), with the exception of zirconium (Z = 40) and technetium (Z = 43), produced by two Nd:YAG lasers which delivered up to 600 mJ in 7 ns and 230 mJ in 170 ps, respectively, are reported. Intense emission was observed in the 2-8 nm spectral region resulting from unresolved transition arrays (UTAs) due to 3d-4p, 3d-4f and 3p-3d transitions. These transitions in a number of ion stages of yttrium, niobium, ruthenium and rhodium were identified by comparison with results from Cowan code calculations and previous studies. The theoretical data were parameterized using the UTA formalism and the mean wavelength and widths were calculated and compared with experimental results.

  7. Liquid crystal lens array for 3D microscopy and endoscope application

    NASA Astrophysics Data System (ADS)

    Huang, Yi-Pai; Hsieh, Po-Yuan; Hassanfiroozi, Amir; Chu, Chao-Yu; Hsuan, Yun; Martinez, Manuel; Javidi, Bahram

    2016-06-01

    In this paper, we demonstrate two liquid crystal (LC) lens array devices for 3D microscope and 3D endoscope applications respectively. Compared with the previous 3D biomedical system, the proposed LC lens arrays are not only switchable between 2D and 3D modes, but also are able to adjust focus in both modes. The multi-function liquid crystal lens (MFLC-lens) array with dual layer electrode has diameter 1.42 mm, which is much smaller than the conventional 3D endoscope with double fixed lenses. The hexagonal liquid crystal micro-lens array (HLC-MLA) instead of fixed micro-lens array in 3D light field microscope can extend the effective depth of field from 60 um to 780 um. To achieve the LC lens arrays, a high-resistance layer needs to be coated on the electrodes to generate an ideal gradient electric-field distribution, which can induce a lens-like form of LC molecules. The parameters and characteristics of high-resistance layer are investigated and discussed with an aim to optimize the performance of liquid crystal lens arrays.

  8. Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry.

    PubMed

    Determan, John J; Poole, Katelyn; Scalmani, Giovanni; Frisch, Michael J; Janesko, Benjamin G; Wilson, Angela K

    2017-10-10

    The utility of several nonhybrid density functional approximations (DFAs) is considered for the prediction of gas phase enthalpies of formation for a large set of 3d transition metal-containing molecules. Nonhybrid DFAs can model thermochemical values for 3d transition metal-containing molecules with accuracy comparable to that of hybrid functionals. The GAM-generalized gradient approximation (GGA); the TPSS, M06-L, and MN15-L meta-GGAs; and the Rung 3.5 PBE+ΠLDA(s) DFAs all give root-mean-square deviations below that of the widely used B3LYP hybrid. Modern nonhybrid DFAs continue to show utility for transition metal thermochemistry.

  9. Weighted f-values, A-values, and line strengths for the E1 transitions among 3d 6, 3d 54s, and 3d 54p levels of Fe III

    NASA Astrophysics Data System (ADS)

    Deb, Narayan C.; Hibbert, Alan

    2009-03-01

    Weighted oscillator strengths, weighted radiative rates, and line strengths for all the E1 transitions between 285 fine-structure levels belonging to the 3d 6, 3d 54s, and 3d 54p configurations of Fe III are presented, in ascending order of wavelength. Calculations have been undertaken using the general configuration interaction (CI) code CIV3. The large configuration set is constructed by allowing single and double replacements from any of 3d 6, 3d 54s, 3d 54p, and 3d 54d configurations to nl orbitals with n⩽5,l⩽3 as well as 6p. Additional selective promotions from 3s and 3p subshells are also included in the CI expansions to incorporate the important correlation effects in the n=3 shell. Results of some strong transitions between levels of 3d 6, 3d 54s, and 3d 54p configurations are also presented and compared with other available calculations. It is found that large disagreements occur in many transitions among the existing calculations.

  10. 2D to 3D transition of polymeric carbon nitride nanosheets

    SciTech Connect

    Chamorro-Posada, Pedro; Vázquez-Cabo, José; Martín-Ramos, Pablo; Martín-Gil, Jesús; Navas-Gracia, Luis M.; Dante, Roberto C.

    2014-11-15

    The transition from a prevalent turbostratic arrangement with low planar interactions (2D) to an array of polymeric carbon nitride nanosheets with stronger interplanar interactions (3D), occurring for samples treated above 650 °C, was detected by terahertz-time domain spectroscopy (THz-TDS). The simulated 3D material made of stacks of shifted quasi planar sheets composed of zigzagged polymer ribbons, delivered a XRD simulated pattern in relatively good agreement with the experimental one. The 2D to 3D transition was also supported by the simulation of THz-TDS spectra obtained from quantum chemistry calculations, in which the same broad bands around 2 THz and 1.5 THz were found for 2D and 3D arrays, respectively. This transition was also in accordance with the tightening of the interplanar distance probably due to an interplanar π bond contribution, as evidenced also by a broad absorption around 2.6 eV in the UV–vis spectrum, which appeared in the sample treated at 650 °C, and increased in the sample treated at 700 °C. The band gap was calculated for 1D and 2D cases. The value of 3.374 eV for the 2D case is, within the model accuracy and precision, in a relative good agreement with the value of 3.055 eV obtained from the experimental results. - Graphical abstract: 2D lattice mode vibrations and structural changes correlated with the so called “2D to 3D transition”. - Highlights: • A 2D to 3D transition has been detected for polymeric carbon nitride. • THz-TDS allowed us to discover and detect the 2D to 3D transition of polymeric carbon nitride. • We propose a structure for polymeric carbon nitride confirming it with THz-TDS.

  11. Precision frequency measurements of He,43 2 3P→3 3D transitions at 588 nm

    NASA Astrophysics Data System (ADS)

    Luo, Pei-Ling; Peng, Jin-Long; Hu, Jinmeng; Feng, Yan; Wang, Li-Bang; Shy, Jow-Tsong

    2016-12-01

    We report the frequency measurements of the 2 3P→3 3D transitions in He,43 at 588 nm using an optical frequency comb stabilized laser system. The Doppler-free spectra of the 2 3P→3 3D transitions are demonstrated in an rf discharged sealed-off helium cell using intermodulated fluorescence spectroscopy. The measured absolute frequency of the 4He2 3P0→3 3D1 transition is 510 059 755.352(28) MHz, which is more precise than the previous measurement by two orders of magnitude. The ionization energies of the 4He2 3P0 and 2 3S1 states can be derived from our result and agree very well with the previous experimental values. More importantly, the Lamb shift of the 2 3S1 state can be deduced to be 4057.086(34) MHz, which is two times more precise than the previous result. In addition, the absolute frequencies of the 2 3P0,1 /2→3 3D1,3 /2 , 2 3P0,1 /2→3 3D1,1 /2 , and 2 3P0,1 /2→3 3D2,3 /2 transitions in 3He are measured. Our precision surpasses the theoretical calculations by more than one to two orders of magnitude. The hyperfine separations of the 3 3D states in 3He and the frequency differences between 4He and 3He transitions are also presented.

  12. Prediction of spin-dependent electronic structure in 3d-transition-metal doped antimonene

    NASA Astrophysics Data System (ADS)

    Yang, L. F.; Song, Y.; Mi, W. B.; Wang, X. C.

    2016-07-01

    We investigate the geometric structure and electronic and magnetic properties of 3d-transition-metal atom doped antimonene using spin-polarized first-principles calculations. Strong orbital hybridization exhibits between 3d-transition-metal and Sb atoms, where covalent bonds form in antimonene. A spin-polarized semiconducting state appears in Cr-doped antimonene, while half-metallic states appear by doping Ti, V, and Mn. These findings indicate that once combined with doping states, the bands of antimonene systems offer a variety of features. Specific dopants lead to half-metallic characters with high spin polarization that has potential application in spintronics.

  13. Prediction of spin-dependent electronic structure in 3d-transition-metal doped antimonene

    SciTech Connect

    Yang, L. F.; Song, Y.; Mi, W. B.; Wang, X. C.

    2016-07-11

    We investigate the geometric structure and electronic and magnetic properties of 3d-transition-metal atom doped antimonene using spin-polarized first-principles calculations. Strong orbital hybridization exhibits between 3d-transition-metal and Sb atoms, where covalent bonds form in antimonene. A spin-polarized semiconducting state appears in Cr-doped antimonene, while half-metallic states appear by doping Ti, V, and Mn. These findings indicate that once combined with doping states, the bands of antimonene systems offer a variety of features. Specific dopants lead to half-metallic characters with high spin polarization that has potential application in spintronics.

  14. Fast-response liquid-crystal lens for 3D displays

    NASA Astrophysics Data System (ADS)

    Liu, Yifan; Ren, Hongwen; Xu, Su; Li, Yan; Wu, Shin-Tson

    2014-02-01

    Three-dimensional (3D) display has become an increasingly important technology trend for information display applications. Dozens of different 3D display solutions have been proposed. The autostereoscopic 3D display based on lenticular microlens array is a promising approach, and fast-switching microlens array enables this system to display both 3D and conventional 2D images. Here we report two different fast-response microlens array designs. The first one is a blue phase liquid crystal lens driven by the Pedot: PSS resistive film electrodes. This BPLC lens exhibits several attractive features, such as polarization insensitivity, fast response time, simple driving scheme, and relatively low driving voltage, as compared to other BPLC lens designs. The second lens design has a double-layered structure. The first layer is a polarization dependent polymer microlens array, and the second layer is a thin twisted-nematic (TN) liquid crystal cell. When the TN cell is switched on/off, the traversing light through the polymeric lens array is either focused or defocused, so that 2D/3D images are displayed correspondingly. This lens design has low driving voltage, fast response time, and simple driving scheme. Simulation and experiment demonstrate that the performance of both switchable lenses meet the requirement of 3D display system design.

  15. Height-dependent transition from 3-D to 2-D turbulence in the hurricane boundary layer

    NASA Astrophysics Data System (ADS)

    Byrne, David; Zhang, Jun A.

    2013-04-01

    Here we show, from in situ aircraft measurements in the hurricane boundary layer, a height-dependent transition of the flow from 3-D to 2-D turbulence. This marks a fundamental change in the energy dynamics of the hurricane boundary layer due to the fact that in 3-D, energy flows downscale from larger to smaller scales, whereas in 2-D, it flows upscale, from smaller to larger scales. These results represent the first measurement of the 2-D upscale energy flux in the atmosphere and also the first to characterize the transition from 3-D to 2-D. It is shown that the large-scale parent vortex may gain energy directly from small scales in tropical cyclones.

  16. Structure and properties of small clusters of transition 3d-element oxides

    SciTech Connect

    Popov, A. V.

    2011-03-15

    The results of calculations of the parameters of the equilibrium structures of small clusters of transition 3d-element oxides are presented. The calculations are performed by the spin-unrestricted Hartree-Fock method. The properties of the most stable structures, i.e., those with the lowest total energies among all those obtained, are discussed.

  17. Rigorous analysis of an electric-field-driven liquid crystal lens for 3D displays

    NASA Astrophysics Data System (ADS)

    Kim, Bong-Sik; Lee, Seung-Chul; Park, Woo-Sang

    2014-08-01

    We numerically analyzed the optical performance of an electric field driven liquid crystal (ELC) lens adopted for 3-dimensional liquid crystal displays (3D-LCDs) through rigorous ray tracing. For the calculation, we first obtain the director distribution profile of the liquid crystals by using the Erickson-Leslie motional equation; then, we calculate the transmission of light through the ELC lens by using the extended Jones matrix method. The simulation was carried out for a 9view 3D-LCD with a diagonal of 17.1 inches, where the ELC lens was slanted to achieve natural stereoscopic images. The results show that each view exists separately according to the viewing position at an optimum viewing distance of 80 cm. In addition, our simulation results provide a quantitative explanation for the ghost or blurred images between views observed from a 3D-LCD with an ELC lens. The numerical simulations are also shown to be in good agreement with the experimental results. The present simulation method is expected to provide optimum design conditions for obtaining natural 3D images by rigorously analyzing the optical functionalities of an ELC lens.

  18. Laboratory rotational ground state transitions of NH3D+ and CF+

    NASA Astrophysics Data System (ADS)

    Stoffels, A.; Kluge, L.; Schlemmer, S.; Brünken, S.

    2016-09-01

    Aims: This paper reports accurate laboratory frequencies of the rotational ground state transitions of two astronomically relevant molecular ions, NH3D+ and CF+. Methods: Spectra in the millimetre-wave band were recorded by the method of rotational state-selective attachment of He atoms to the molecular ions stored and cooled in a cryogenic ion trap held at 4 K. The lowest rotational transition in the A state (ortho state) of NH3D+ (JK = 10-00), and the two hyperfine components of the ground state transition of CF+ (J = 1-0) were measured with a relative precision better than 10-7. Results: For both target ions, the experimental transition frequencies agree with recent observations of the same lines in different astronomical environments. In the case of NH3D+ the high-accuracy laboratory measurements lend support to its tentative identification in the interstellar medium. For CF+ the experimentally determined hyperfine splitting confirms previous quantum-chemical calculations and the intrinsic spectroscopic nature of a double-peaked line profile observed in the J = 1-0 transition towards the Horsehead photon-dominated region (PDR).

  19. Fast 3D T2 -weighted imaging using variable flip angle transition into driven equilibrium (3D T2 -TIDE) balanced SSFP for prostate imaging at 3T.

    PubMed

    Srinivasan, Subashini; Wu, Holden H; Sung, Kyunghyun; Margolis, Daniel J A; Ennis, Daniel B

    2015-08-01

    Three-dimensional (3D) T2 -weighted fast spin echo (FSE) imaging of the prostate currently requires long acquisition times. Our objective was to develop a fast 3D T2 -weighted sequence for prostate imaging at 3T using a variable flip angle transition into driven equilibrium (T2 -TIDE) scheme. 3D T2 -TIDE uses interleaved spiral-out phase encode ordering to efficiently sample the ky -kz phase encodes and also uses the transient balanced steady-state free precession signal to acquire the center of k-space for T2 -weighted imaging. Bloch simulations and images from 10 healthy subjects were acquired to evaluate the performance of 3D T2 -TIDE compared to 3D FSE. 3D T2 -TIDE images were acquired in 2:54 minutes compared to 7:02 minutes for 3D FSE with identical imaging parameters. The signal-to-noise ratio (SNR) efficiency was significantly higher for 3D T2 -TIDE compared to 3D FSE in nearly all tissues, including periprostatic fat (45 ± 12 vs. 31 ± 7, P < 0.01), gluteal fat (48 ± 8 vs. 41 ± 10, P = 0.12), right peripheral zone (20 ± 4 vs. 16 ± 8, P = 0.12), left peripheral zone (17 ± 2 vs. 12 ± 3, P < 0.01), and anterior fibromuscular stroma (12 ± 4 vs. 4 ± 2, P < 0.01). 3D T2 -TIDE images of the prostate can be acquired quickly with SNR efficiency that exceeds that of 3D FSE. © 2014 Wiley Periodicals, Inc.

  20. 2D to 3D transition of polymeric carbon nitride nanosheets

    NASA Astrophysics Data System (ADS)

    Chamorro-Posada, Pedro; Vázquez-Cabo, José; Sánchez-Arévalo, Francisco M.; Martín-Ramos, Pablo; Martín-Gil, Jesús; Navas-Gracia, Luis M.; Dante, Roberto C.

    2014-11-01

    The transition from a prevalent turbostratic arrangement with low planar interactions (2D) to an array of polymeric carbon nitride nanosheets with stronger interplanar interactions (3D), occurring for samples treated above 650 °C, was detected by terahertz-time domain spectroscopy (THz-TDS). The simulated 3D material made of stacks of shifted quasi planar sheets composed of zigzagged polymer ribbons, delivered a XRD simulated pattern in relatively good agreement with the experimental one. The 2D to 3D transition was also supported by the simulation of THz-TDS spectra obtained from quantum chemistry calculations, in which the same broad bands around 2 THz and 1.5 THz were found for 2D and 3D arrays, respectively. This transition was also in accordance with the tightening of the interplanar distance probably due to an interplanar π bond contribution, as evidenced also by a broad absorption around 2.6 eV in the UV-vis spectrum, which appeared in the sample treated at 650 °C, and increased in the sample treated at 700 °C. The band gap was calculated for 1D and 2D cases. The value of 3.374 eV for the 2D case is, within the model accuracy and precision, in a relative good agreement with the value of 3.055 eV obtained from the experimental results.

  1. Tuning the electronic and magnetic properties of borophene by 3d transition-metal atom adsorption

    NASA Astrophysics Data System (ADS)

    Li, J. Y.; Lv, H. Y.; Lu, W. J.; Shao, D. F.; Xiao, R. C.; Sun, Y. P.

    2016-12-01

    The electronic and magnetic properties of borophene functionalized by 3d transition metal (TM) atom adsorption are investigated by using first-principles calculations. The results show that the 3d TM atoms can be adsorbed on borophene with high binding energies ranging between 5.9 and 8.3 eV. Interestingly, the originally nonmagnetic borophene tends to be ferromagnetic when Ti, V, Cr, Mn, and Fe atoms are adsorbed, and the magnetic moments are dominated by the TM atoms. The origin of the ferromagnetism is discussed based on the Stoner criterion. Our results indicate that the magnetic properties of borophene can be effectively tuned through the adsorption of 3d TM atoms, which could have promising applications in spintronics and nanoelectronics.

  2. Spectroscopic investigation of the 3d 2D → nf 2F transitions in lithium

    NASA Astrophysics Data System (ADS)

    Shahzada, S.; Shah, M.; Haq, S. U.; Nawaz, M.; Ahmed, M.; Nadeem, Ali

    2016-05-01

    We report term energies and effective quantum numbers of the odd parity 3d 2D → nf 2F series of lithium using multi-step and multi-photon laser excitation schemes. The experiments were performed using three dye lasers simultaneously pumped by the second harmonic (532 nm) of a Q-switched Nd:YAG laser in conjunction with an atomic beam apparatus and thermionic diode ion detector. The first ionization potential of lithium has been determined as 43,487.13 ± 0.02 cm- 1 from the much extended 3d 2D → nf 2F (17 ≤ n ≤ 70) series. In addition, the oscillator strengths of the 3d 2D → nf 2F (15 ≤ n ≤ 48) transitions have been determined, showing a decreasing trend with the increase in principal quantum number n.

  3. Optimized 3D stitching algorithm for whole body SPECT based on transition error minimization (TEM)

    NASA Astrophysics Data System (ADS)

    Cao, Xinhua; Xu, Xiaoyin; Voss, Stephan

    2017-02-01

    Standard Single Photon Emission Computed Tomography (SPECT) has a limited field of view (FOV) and cannot provide a 3D image of an entire long whole body SPECT. To produce a 3D whole body SPECT image, two to five overlapped SPECT FOVs from head to foot are acquired and assembled using image stitching. Most commercial software from medical imaging manufacturers applies a direct mid-slice stitching method to avoid blurring or ghosting from 3D image blending. Due to intensity changes across the middle slice of overlapped images, direct mid-slice stitching often produces visible seams in the coronal and sagittal views and maximal intensity projection (MIP). In this study, we proposed an optimized algorithm to reduce the visibility of stitching edges. The new algorithm computed, based on transition error minimization (TEM), a 3D stitching interface between two overlapped 3D SPECT images. To test the suggested algorithm, four studies of 2-FOV whole body SPECT were used and included two different reconstruction methods (filtered back projection (FBP) and ordered subset expectation maximization (OSEM)) as well as two different radiopharmaceuticals (Tc-99m MDP for bone metastases and I-131 MIBG for neuroblastoma tumors). Relative transition errors of stitched whole body SPECT using mid-slice stitching and the TEM-based algorithm were measured for objective evaluation. Preliminary experiments showed that the new algorithm reduced the visibility of the stitching interface in the coronal, sagittal, and MIP views. Average relative transition errors were reduced from 56.7% of mid-slice stitching to 11.7% of TEM-based stitching. The proposed algorithm also avoids blurring artifacts by preserving the noise properties of the original SPECT images.

  4. 3D lithography by rapid curing of the liquid instabilities at nanoscale

    PubMed Central

    Coppola, Sara; Vespini, Veronica; Merola, Francesco; Finizio, Andrea; Ferraro, Pietro

    2011-01-01

    In liquids realm, surface tension and capillarity are the key forces driving the formation of the shapes pervading the nature. The steady dew drops appearing on plant leaves and spider webs result from the minimization of the overall surface energy [Zheng Y, et al. (2010) Nature 463:640–643]. Thanks to the surface tension, the interfaces of such spontaneous structures exhibit extremely good spherical shape and consequently worthy optical quality. Also nanofluidic instabilities generate a variety of fascinating liquid silhouettes, but they are however intrinsically short-lived. Here we show that such unsteady liquid structures, shaped in polymeric liquids by an electrohydrodynamic pressure, can be rapidly cured by appropriate thermal treatments. The fabrication of many solid microstructures exploitable in photonics is demonstrated, thus leading to a new concept in 3D lithography. The applicability of specific structures as optical tweezers and as novel remotely excitable quantum dots–embedded microresonators is presented. PMID:21896720

  5. 3-D patterning of silicon by laser-initiated, liquid-assisted colloidal (LILAC) lithography.

    PubMed

    Ulmeanu, M; Grubb, M P; Jipa, F; Quignon, B; Ashfold, M N R

    2015-06-01

    We report a comprehensive study of laser-initiated, liquid-assisted colloidal (LILAC) lithography, and illustrate its utility in patterning silicon substrates. The method combines single shot laser irradiation (frequency doubled Ti-sapphire laser, 50fs pulse duration, 400nm wavelength) and medium-tuned optical near-field effects around arrays of silica colloidal particles to achieve 3-D surface patterning of silicon. A monolayer (or multilayers) of hexagonal close packed silica colloidal particles act as a mask and offer a route to liquid-tuned optical near field enhancement effects. The resulting patterns are shown to depend on the difference in refractive index of the colloidal particles (ncolloid) and the liquid (nliquid) in which they are immersed. Two different topographies are demonstrated experimentally: (a) arrays of bumps, centred beneath the original colloidal particles, when using liquids with nliquidliquids with nliquid>ncolloid - and explained with the aid of complementary Mie scattering simulations. The LILAC lithography technique has potential for rapid, large area, organized 3-D patterning of silicon (and related) substrates. Copyright © 2014 Elsevier Inc. All rights reserved.

  6. Deconfinement Phase Transition in a 3D Nonlocal U(1) Lattice Gauge Theory

    SciTech Connect

    Arakawa, Gaku; Ichinose, Ikuo; Matsui, Tetsuo; Sakakibara, Kazuhiko

    2005-06-03

    We introduce a 3D compact U(1) lattice gauge theory having nonlocal interactions in the temporal direction, and study its phase structure. The model is relevant for the compact QED{sub 3} and strongly correlated electron systems like the t-J model of cuprates. For a power-law decaying long-range interaction, which simulates the effect of gapless matter fields, a second-order phase transition takes place separating the confinement and deconfinement phases. For an exponentially decaying interaction simulating matter fields with gaps, the system exhibits no signals of a second-order transition.

  7. X-ray Emission Spectroscopy in Magnetic 3d-Transition Metals

    SciTech Connect

    Iota, V; Park, J; Baer, B; Yoo, C; Shen, G

    2003-11-18

    The application of high pressure affects the band structure and magnetic interactions in solids by modifying nearest-neighbor distances and interatomic potentials. While all materials experience electronic changes with increasing pressure, spin polarized, strongly electron correlated materials are expected to undergo the most dramatic transformations. In such materials, (d and f-electron metals and compounds), applied pressure reduces the strength of on-site correlations, leading to increased electron delocalization and, eventually, to loss of its magnetism. In this ongoing project, we study the electronic and magnetic properties of Group VIII, 3d (Fe, Co and Ni) magnetic transition metals and their compounds at high pressures. The high-pressure properties of magnetic 3d-transition metals and compounds have been studied extensively over the years, because of iron being a major constituent of the Earth's core and its relevance to the planetary modeling to understand the chemical composition, internal structure, and geomagnetism. However, the fundamental scientific interest in the high-pressure properties of magnetic 3d-electron systems extends well beyond the geophysical applications to include the electron correlation-driven physics. The role of magnetic interactions in the stabilization of the ''non-standard'' ambient pressure structures of Fe, Co and Ni is still incompletely understood. Theoretical studies have predicted (and high pressure experiments are beginning to show) strong correlations between the electronic structure and phase stability in these materials. The phase diagrams of magnetic 3d systems reflect a delicate balance between spin interactions and structural configuration. At ambient conditions, the crystal structures of {alpha}-Fe(bcc) and {var_epsilon}-Co(hcp) phases depart from the standard sequence (hcp {yields} bcc{yields} hcp {yields} fcc), as observed in all other non-magnetic transition metals with increasing the d-band occupancy, and are

  8. Monitoring the solid-liquid interface in tanks using profiling sonar and 3D visualization techniques

    NASA Astrophysics Data System (ADS)

    Sood, Nitin; Zhang, Jinsong; Roelant, David; Srivastava, Rajiv

    2005-03-01

    Visualization of the interface between settled solids and the optically opaque liquid above is necessary to facilitate efficient retrieval of the high-level radioactive waste (HLW) from underground storage tanks. A profiling sonar was used to generate 2-D slices across the settled solids at the bottom of the tank. By incrementally rotating the sonar about its centerline, slices of the solid-liquid interface can be imaged and a 3-D image of the settled solids interface generated. To demonstrate the efficacy of the sonar in real-time solid-liquid interface monitoring systems inside HLW tanks, two sets of experiments were performed. First, various solid objects and kaolin clay (10 μm dia) were successfully imaged while agitating with 30% solids (by weight) entrained in the liquid. Second, a solid with a density similar to that of the immersed fluid density was successfully imaged. Two dimensional (2-D) sonar images and the accuracy and limitations of the in-tank imaging will be presented for these two experiments. In addition, a brief review of how to utilize a 2-D sonar image to generate a 3-D surface of the settled layer within a tank will be discussed.

  9. 3D structural and functional characterization of the transition from Hodgkin to Reed-Sternberg cells.

    PubMed

    Knecht, Hans; Brüderlein, Silke; Mai, Sabine; Möller, Peter; Sawan, Bassem

    2010-09-20

    Recent research using an innovative 3D quantitative FISH approach of nuclear remodelling associated with the transition from mononuclear Hodgkin to diagnostic multinuclear Reed-Sternberg cells revealed profound changes in the 3D nuclear organization of telomeres. Analogous 3D telomere dynamics were identified in Hodgkin's lymphoma derived cell-lines and diagnostic patient biopsies. These changes were observed in both, EBV positive and EBV-negative Hodgkin's lymphoma and independent of the age of the patients at presentation. Compared to mononuclear Hodgkin cells, multinuclear Reed-Sternberg cells are characterized by a highly significant increase of telomere aggregates, often composed of very short telomeres, telomere shortening and loss. RS-cells with telomere free "ghost" nuclei are regularly observed. The telomere protecting shelterin complex appears to be disrupted and deregulation of DNA-repair mechanisms is observed. Our findings are consistent with the hypothesis that distinct 3D telomere changes and shelterin disruption represent a common pathogenetic denominator in the generation of Reed-Sternberg cells. Copyright © 2010 Elsevier GmbH. All rights reserved.

  10. Signatures of topological phase transition in 3 d topological insulators from dynamical axion response

    NASA Astrophysics Data System (ADS)

    Makhfudz, Imam

    2016-04-01

    Axion electrodynamics, first proposed in the context of particle physics, manifests itself in condensed matter physics in the topological field theory description of 3 d topological insulators and gives rise to magnetoelectric effect, where applying magnetic (electric) field B (E ) induces polarization (magnetization) p (m ) . We use linear response theory to study the associated topological current using the Fu-Kane-Mele model of 3 d topological insulators in the presence of time-dependent uniform weak magnetic field. By computing the dynamical current susceptibility χij jpjp(ω ) , we discover from its static limit an `order parameter' of the topological phase transition between weak topological (or ordinary) insulator and strong topological insulator, found to be continuous. The χij jpjp(ω ) shows a sign-changing singularity at a critical frequency with suppressed strength in the topological insulating state. Our results can be verified in current noise experiment on 3 d TI candidate materials for the detection of such topological phase transition.

  11. Liquid-liquid-solid transition in viscoelastic liquids

    PubMed Central

    Zubelewicz, Aleksander

    2013-01-01

    Liquid-liquid-solid transitions (LLST) are known to occur in confined liquids, exist in supercooled liquids and emerge in liquids driven from equilibrium. Molecular dynamics (MD) simulations claim many successes in forecasting the phenomena. The transitions are also studied in the framework of thermodynamics based methods and minimalistic models. In here, the proposed approach is derived in the framework of continuum and includes spatial and temporal dynamic heterogeneities; the approach is meant to capture the material behavior at small scales. We conjecture that the liquid-like and solid-like behaviors are dissimilar enough for the two to be governed by different constitutive relations. In this way, we gain additional degree of freedom, which is found essential when predicting the transitional phenomena. As a result, we derive the LLST criteria for liquids in equilibrium, during steady flow and at transient conditions. Lastly, we forecast short-lived LLSTs in human blood during cardiac cycle. PMID:23429528

  12. High-resistance liquid-crystal lens array for rotatable 2D/3D autostereoscopic display.

    PubMed

    Chang, Yu-Cheng; Jen, Tai-Hsiang; Ting, Chih-Hung; Huang, Yi-Pai

    2014-02-10

    A 2D/3D switchable and rotatable autostereoscopic display using a high-resistance liquid-crystal (Hi-R LC) lens array is investigated in this paper. Using high-resistance layers in an LC cell, a gradient electric-field distribution can be formed, which can provide a better lens-like shape of the refractive-index distribution. The advantages of the Hi-R LC lens array are its 2D/3D switchability, rotatability (in the horizontal and vertical directions), low driving voltage (~2 volts) and fast response (~0.6 second). In addition, the Hi-R LC lens array requires only a very simple fabrication process.

  13. Regional Gastrointestinal Transit Times in Patients With Carcinoid Diarrhea: Assessment With the Novel 3D-Transit System.

    PubMed

    Gregersen, Tine; Haase, Anne-Mette; Schlageter, Vincent; Gronbaek, Henning; Krogh, Klaus

    2015-07-30

    The paucity of knowledge regarding gastrointestinal motility in patients with neuroendocrine tumors and carcinoid diarrhea re-stricts targeted treatment. 3D-Transit is a novel, minimally invasive, ambulatory method for description of gastrointestinal motility. The system has not yet been evaluated in any group of patients. We aimed to test the performance of 3D-Transit in patients with carcinoid diarrhea and to compare the patients' regional gastrointestinal transit times (GITT) and colonic motility patterns with those of healthy subjects. Fifteen healthy volunteers and seven patients with neuroendocrine tumor and at least 3 bowel movements per day were inves-tigated with 3D-Transit and standard radiopaque markers. Total GITT assessed with 3D-Transit and radiopaque markers were well correlated (Spearman's rho = 0.64, P = 0.002). Median total GITT was 12.5 (range: 8.5-47.2) hours in patients versus 25.1 (range: 13.1-142.3) hours in healthy (P = 0.007). There was no difference in gastric emptying (P = 0.778). Median small intestinal transit time was 3.8 (range: 1.4-5.5) hours in patients versus 4.4 (range: 1.8-7.2) hours in healthy subjects (P = 0.044). Median colorectal transit time was 5.2 (range: 2.9-40.1) hours in patients versus 18.1 (range: 5.0-134.0) hours in healthy subjects (P = 0.012). Median frequency of pansegmental co-lonic movements was 0.45 (range: 0.03-1.02) per hour in patients and 0.07 (range: 0-0.61) per hour in healthy subjects (P = 0.045). Three-dimensional Transit allows assessment of regional GITT in patients with diarrhea. Patients with carcinoid diarrhea have faster than normal gastrointestinal transit due to faster small intestinal and colorectal transit times. The latter is caused by an increased frequency of pansegmental colonic movements.

  14. Regional Gastrointestinal Transit Times in Patients With Carcinoid Diarrhea: Assessment With the Novel 3D-Transit System

    PubMed Central

    Gregersen, Tine; Haase, Anne-Mette; Schlageter, Vincent; Gronbaek, Henning; Krogh, Klaus

    2015-01-01

    Background/Aims The paucity of knowledge regarding gastrointestinal motility in patients with neuroendocrine tumors and carcinoid diarrhea restricts targeted treatment. 3D-Transit is a novel, minimally invasive, ambulatory method for description of gastrointestinal motility. The system has not yet been evaluated in any group of patients. We aimed to test the performance of 3D-Transit in patients with carcinoid diarrhea and to compare the patients’ regional gastrointestinal transit times (GITT) and colonic motility patterns with those of healthy subjects. Methods Fifteen healthy volunteers and seven patients with neuroendocrine tumor and at least 3 bowel movements per day were investigated with 3D-Transit and standard radiopaque markers. Results Total GITT assessed with 3D-Transit and radiopaque markers were well correlated (Spearman’s rho = 0.64, P = 0.002). Median total GITT was 12.5 (range: 8.5–47.2) hours in patients versus 25.1 (range: 13.1–142.3) hours in healthy (P = 0.007). There was no difference in gastric emptying (P = 0.778). Median small intestinal transit time was 3.8 (range: 1.4–5.5) hours in patients versus 4.4 (range: 1.8–7.2) hours in healthy subjects (P = 0.044). Median colorectal transit time was 5.2 (range: 2.9–40.1) hours in patients versus 18.1 (range: 5.0–134.0) hours in healthy subjects (P = 0.012). Median frequency of pansegmental colonic movements was 0.45 (range: 0.03–1.02) per hour in patients and 0.07 (range: 0–0.61) per hour in healthy subjects (P = 0.045). Conclusions Three-dimensional Transit allows assessment of regional GITT in patients with diarrhea. Patients with carcinoid diarrhea have faster than normal gastrointestinal transit due to faster small intestinal and colorectal transit times. The latter is caused by an increased frequency of pansegmental colonic movements. PMID:26130638

  15. Magnetic engineering in 3d transition metals on phosphorene by strain

    NASA Astrophysics Data System (ADS)

    Cai, Xiaolin; Niu, Chunyao; Wang, Jianjun; Yu, Weiyang; Ren, XiaoYan; Zhu, Zhili

    2017-04-01

    Using first-principles density functional theory (DFT) calculations, we systematically investigate the strain effects on the adsorption energies, magnetic ordering and electronic properties of 3d transition metal (TM) atoms (from Sc to Co) adsorbed on phosphorene (P). We find that the adsorption energy of TM can be enhanced by compressive strain whereas weakened by tensile strain. Our results show that strain plays a decisive role in the magnetic moments as well as the magnetic coupling states of TM adatoms. Importantly, the transitions from antiferromagnetic (AFM) state to ferromagnetic (FM) state or to another different AFM ordering can be induced by strain effect. In addition, we observe the semiconductor to metal or half-metal transitions in some TM@P systems by applying strain. Our findings shed a new light on precisely engineering the magnetic properties and electronic properties of the TM@P systems, which will have great potential applications in spin electronics and other related fields.

  16. Performance characterization of a 3D liquid scintillation detector for discrete spot scanning proton beam systems

    NASA Astrophysics Data System (ADS)

    Darne, Chinmay D.; Alsanea, Fahed; Robertson, Daniel G.; Sahoo, Narayan; Beddar, Sam

    2017-07-01

    Existing systems for proton beam dosimetry are limited in their ability to provide a complete, accurate, and detailed account of volumetric dose distribution. In this work, we describe the design and development of a portable, fast, and reusable liquid scintillator-based three-dimensional (3D) optical detection system for use in proton therapy. Our long-term goal is to use this system clinically for beam characterization, dosimetry, and quality assurance studies of discrete spot scanning proton beam systems. The system used a 20  ×  20  ×  20 cm3 liquid scintillator volume. Three mutually orthogonal cameras surrounding this volume captured scintillation photons emitted in response to the proton beams. The cameras exhibited a mean spatial resolution of 0.21 mm over the complete detection volume and a temporal resolution of 11 ms. The system is shown to be capable of capturing all 94 beam energies delivered by a synchrotron and performing rapid beam range measurements with a mean accuracy of 0.073  ±  0.030 mm over all energies. The range measurement uncertainty for doses less than 1 cGy was found to be  ±0.355 mm, indicating high precision for low dose detection. Finally, we demonstrated that using multiple cameras allowed for the precise locations of the delivered beams to be tracked in 3D. We conclude that this detector is capable of real-time and accurate tracking of dynamic spot beam deliveries in 3D. The high-resolution light profiles it generates will be useful for future 3D construction of dose maps.

  17. 3D Spin-Liquid State in an Organic Hyperkagome Lattice of Mott Dimers

    NASA Astrophysics Data System (ADS)

    Mizuno, Asato; Shuku, Yoshiaki; Matsushita, Michio M.; Tsuchiizu, Masahisa; Hara, Yuuki; Wada, Nobuo; Shimizu, Yasuhiro; Awaga, Kunio

    2017-08-01

    We report the first 3D spin liquid state of isotropic organic spins. Structural analysis, and magnetic and heat-capacity measurements were carried out for a chiral organic radical salt, (TBA) 1.5[(-)-NDI -Δ ] (TBA denotes tetrabutylammonium and NDI denotes naphthalene diimide), in which (-)-NDI -Δ forms a K4 structure due to its triangular molecular structure and an intermolecular π -π overlap between the NDI moieties. This lattice was identical to the hyperkagome lattice of S =1 /2 Mott dimers, and should exhibit 3D spin frustration. In fact, even though the high-temperature magnetic susceptibility followed the Curie-Weiss law with a negative Weiss constant of θ =-15 K , the low-temperature magnetic measurements revealed no long-range magnetic ordering down to 70 mK, and suggested the presence of a spin liquid state with a large residual paramagnetism χ0 of 8.5 ×10-6 emu g-1 at the absolute zero temperature. This was supported by the N 14 NMR measurements down to 0.38 K. Further, the low-temperature heat capacities cp down to 68 mK clearly indicated the presence of cp for the spin liquid state, which can be fitted to the power law of T0.62 in the wide temperature range 0.07-4.5 K.

  18. Mimicking Natural Laminar to Turbulent Flow Transition: A Systematic CFD Study Using PAB3D

    NASA Technical Reports Server (NTRS)

    Pao, S. Paul; Abdol-Hamid, Khaled S.

    2005-01-01

    For applied aerodynamic computations using a general purpose Navier-Stokes code, the common practice of treating laminar to turbulent flow transition over a non-slip surface is somewhat arbitrary by either treating the entire flow as turbulent or forcing the flow to undergo transition at given trip locations in the computational domain. In this study, the possibility of using the PAB3D code, standard k-epsilon turbulence model, and the Girimaji explicit algebraic stresses model to mimic natural laminar to turbulent flow transition was explored. The sensitivity of flow transition with respect to two limiters in the standard k-epsilon turbulence model was examined using a flat plate and a 6:1 aspect ratio prolate spheroid for our computations. For the flat plate, a systematic dependence of transition Reynolds number on background turbulence intensity was found. For the prolate spheroid, the transition patterns in the three-dimensional boundary layer at different flow conditions were sensitive to the free stream turbulence viscosity limit, the reference Reynolds number and the angle of attack, but not to background turbulence intensity below a certain threshold value. The computed results showed encouraging agreements with the experimental measurements at the corresponding geometry and flow conditions.

  19. Decay of the 3D viscous liquid-gas two-phase flow model with damping

    SciTech Connect

    Zhang, Yinghui

    2016-08-15

    We establish the optimal L{sup p} − L{sup 2}(1 ≤ p < 6/5) time decay rates of the solution to the Cauchy problem for the 3D viscous liquid-gas two-phase flow model with damping and analyse the influences of the damping on the qualitative behaviors of solution. It is observed that the fraction effect of the damping affects the dispersion of fluids and enhances the time decay rate of solution. Our method of proof consists of Hodge decomposition technique, L{sup p} − L{sup 2} estimates for the linearized equations, and delicate energy estimates.

  20. Reactive Flow Modeling of Liquid Explosives via ALE3D/Cheetah Simulations

    SciTech Connect

    Kuo, I W; Bastea, S; Fried, L E

    2010-03-10

    We carried out reactive flow simulations of liquid explosives such as nitromethane using the hydrodynamic code ALE3D coupled with equations of state and reaction kinetics modeled by the thermochemical code Cheetah. The simulation set-up was chosen to mimic cylinder experiments. For pure unconfined nitromethane we find that the failure diameter and detonation velocity dependence on charge diameter are in agreement with available experimental results. Such simulations are likely to be useful for determining detonability and failure behavior for a wide range of experimental conditions and explosive compounds.

  1. Thermo/Soluto-capillary instabilities in 3D bi-component liquid pools using DNS

    NASA Astrophysics Data System (ADS)

    Williams, Adam; Saenz, Pedro; Valluri, Prashant; Sefiane, Khellil

    2015-11-01

    The behaviour of surface tension dominated flows in the presence of a temperature gradient and phase change is of great importance in designing micro-cooling devices. While evaporating pools and droplets have been investigated numerically and experimentally, these studies have dealt only with pure fluids. For bicomponent liquid mixtures, limited experimental studies have been conducted but a rigorous numerical model is absent. We present a two-phase multicomponent DNS model to simulate thermo/soluto-capillary instabilities in bicomponent liquid layers subject to a horizontal temperature gradient. The strategy fully accounts for a deformable interface using a variant of volume-of-fluid method. The presence of a second component introduces thermophoresis in the liquid phase which then gives rise to solutal Marangoni effects. By combining mixture thermodynamics with multiphase DNS, we investigate thermo/soluto-capillary and interfacial instabilities of a 3D bicomponent liquid pool. An important aspect we quantify is the strength of solutal over thermal Marangoni convection and its effect on stability of resultant interfacial waves and phase-separation in the liquid. The model is robust enough to include phase-change and the advection-diffusion of volatile species in the gas phase. Funded by EPSRC, Grant No. EP/K00963X/1.

  2. Rapid and low-cost prototyping of medical devices using 3D printed molds for liquid injection molding.

    PubMed

    Chung, Philip; Heller, J Alex; Etemadi, Mozziyar; Ottoson, Paige E; Liu, Jonathan A; Rand, Larry; Roy, Shuvo

    2014-06-27

    Biologically inert elastomers such as silicone are favorable materials for medical device fabrication, but forming and curing these elastomers using traditional liquid injection molding processes can be an expensive process due to tooling and equipment costs. As a result, it has traditionally been impractical to use liquid injection molding for low-cost, rapid prototyping applications. We have devised a method for rapid and low-cost production of liquid elastomer injection molded devices that utilizes fused deposition modeling 3D printers for mold design and a modified desiccator as an injection system. Low costs and rapid turnaround time in this technique lower the barrier to iteratively designing and prototyping complex elastomer devices. Furthermore, CAD models developed in this process can be later adapted for metal mold tooling design, enabling an easy transition to a traditional injection molding process. We have used this technique to manufacture intravaginal probes involving complex geometries, as well as overmolding over metal parts, using tools commonly available within an academic research laboratory. However, this technique can be easily adapted to create liquid injection molded devices for many other applications.

  3. Rapid and Low-cost Prototyping of Medical Devices Using 3D Printed Molds for Liquid Injection Molding

    PubMed Central

    Chung, Philip; Heller, J. Alex; Etemadi, Mozziyar; Ottoson, Paige E.; Liu, Jonathan A.; Rand, Larry; Roy, Shuvo

    2014-01-01

    Biologically inert elastomers such as silicone are favorable materials for medical device fabrication, but forming and curing these elastomers using traditional liquid injection molding processes can be an expensive process due to tooling and equipment costs. As a result, it has traditionally been impractical to use liquid injection molding for low-cost, rapid prototyping applications. We have devised a method for rapid and low-cost production of liquid elastomer injection molded devices that utilizes fused deposition modeling 3D printers for mold design and a modified desiccator as an injection system. Low costs and rapid turnaround time in this technique lower the barrier to iteratively designing and prototyping complex elastomer devices. Furthermore, CAD models developed in this process can be later adapted for metal mold tooling design, enabling an easy transition to a traditional injection molding process. We have used this technique to manufacture intravaginal probes involving complex geometries, as well as overmolding over metal parts, using tools commonly available within an academic research laboratory. However, this technique can be easily adapted to create liquid injection molded devices for many other applications. PMID:24998993

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

    NASA Astrophysics Data System (ADS)

    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.

  5. Cylindrical liquid crystal lenses system for autostereoscopic 2D/3D display

    NASA Astrophysics Data System (ADS)

    Chen, Chih-Wei; Huang, Yi-Pai; Chang, Yu-Cheng; Wang, Po-Hao; Chen, Po-Chuan; Tsai, Chao-Hsu

    2012-06-01

    The liquid crystal lenses system, which could be electrically controlled easily for autostereoscopic 2D/3D switchable display was proposed. The High-Resistance liquid crystal (HRLC) lens utilized less controlled electrodes and coated a high-resistance layer between the controlled-electrodes was proposed and was used in this paper. Compare with the traditional LC lens, the HR-LC Lens could provide smooth electric-potential distribution within the LC layer under driving status. Hence, the proposed HR-LC Lens had less circuit complexity, low driving voltage, and good optical performance also could be obtained. In addition, combining with the proposed driving method called dual-directional overdriving method, the above method could reduce the switching time by applying large voltage onto cell. Consequently, the total switching time could be further reduced to around 2second. It is believed that the LC lens system has high potential in the future.

  6. Evaluating analytical ionization quenching correction models for 3D liquid organic scintillator detector

    NASA Astrophysics Data System (ADS)

    Alsanea, F.; Beddar, S.

    2017-05-01

    Proton therapy offers dosimetric advantage over conventional photon therapy due to the finite range of the proton beam, which improves dose conformity. However, one of the main challenges of proton beam therapy is verification of the complex treatment plans delivered to a patient. Thus, 3D measurements are needed to verify the complex dose distribution. A 3D organic scintillator detector is capable of such measurements. However, organic scintillators exhibit a non-linear relation to the ionization density called ionization quenching. The ionization quenching phenomenon in organic scintillators must be accounted for to obtain accurate dose measurements. We investigated the energy deposition by secondary electrons (EDSE) model to explain ionization quenching in 3D liquid organic scintillator when exposed to proton beams. The EDSE model was applied to volumetric scintillation measurement of proton pencil beam with energies of 85.6, 100.9, 144.9 and 161.9 MeV. The quenching parameter in EDSE model ρq was determined by plotting the total light output vs the initial energy of the ion. The results were compared to the Birks semi-empirical formula of scintillation light emission.

  7. Theory of topological quantum phase transitions in 3D noncentrosymmetric systems.

    PubMed

    Yang, Bohm-Jung; Bahramy, Mohammad Saeed; Arita, Ryotaro; Isobe, Hiroki; Moon, Eun-Gook; Nagaosa, Naoto

    2013-02-22

    We construct a general theory describing the topological quantum phase transitions in 3D systems with broken inversion symmetry. While the consideration of the system's codimension generally predicts the appearance of a stable metallic phase between the normal and topological insulators, it is shown that a direct topological phase transition between two insulators is also possible when an accidental band crossing occurs along directions with high crystalline symmetry. At the quantum critical point, the energy dispersion becomes quadratic along one direction while the dispersions along the other two orthogonal directions are linear, which manifests the zero chirality of the band touching point. Because of the anisotropic dispersion at quantum critical point, various thermodynamic and transport properties show unusual temperature dependence and anisotropic behaviors.

  8. Quantum anomalous Hall effect and tunable topological states in 3d transition metals doped silicene.

    PubMed

    Zhang, Xiao-Long; Liu, Lan-Feng; Liu, Wu-Ming

    2013-10-09

    Silicene is an intriguing 2D topological material which is closely analogous to graphene but with stronger spin orbit coupling effect and natural compatibility with current silicon-based electronics industry. Here we demonstrate that silicene decorated with certain 3d transition metals (Vanadium) can sustain a stable quantum anomalous Hall effect using both analytical model and first-principles Wannier interpolation. We also predict the quantum valley Hall effect and electrically tunable topological states could be realized in certain transition metal doped silicene where the energy band inversion occurs. Our findings provide new scheme for the realization of quantum anomalous Hall effect and platform for electrically controllable topological states which are highly desirable for future nanoelectronics and spintronics application.

  9. Quantum Anomalous Hall Effect and Tunable Topological States in 3d Transition Metals Doped Silicene

    PubMed Central

    Zhang, Xiao-Long; Liu, Lan-Feng; Liu, Wu-Ming

    2013-01-01

    Silicene is an intriguing 2D topological material which is closely analogous to graphene but with stronger spin orbit coupling effect and natural compatibility with current silicon-based electronics industry. Here we demonstrate that silicene decorated with certain 3d transition metals (Vanadium) can sustain a stable quantum anomalous Hall effect using both analytical model and first-principles Wannier interpolation. We also predict the quantum valley Hall effect and electrically tunable topological states could be realized in certain transition metal doped silicene where the energy band inversion occurs. Our findings provide new scheme for the realization of quantum anomalous Hall effect and platform for electrically controllable topological states which are highly desirable for future nanoelectronics and spintronics application. PMID:24105063

  10. Transition zone structure beneath NE China from 3D waveform modelling: Subduction related plumes

    NASA Astrophysics Data System (ADS)

    Tang, Y.; Grand, S. P.; Niu, F.

    2013-12-01

    Seismic tomography is currently used to image deep structure on global and local scales. However, tomography inversions usually underestimate amplitudes and likely cannot resolve narrow slow anomalies in the deep mantle. Careful modelling of waveform distortions has the potential to provide better constraints on small scale anomalies in the mantle. We observed strong waveform distortions from several earthquakes that propagated through a low velocity anomaly in the mantle transition zone beneath the Changbaishan volcanic center, Northeast China. The slow anomaly was recently found by tomography results using the NECESSArray. For each earthquake, there exists a cluster of stations whose S-wave amplitude is substantially higher than the other stations. Also, at the stations near the edges of the cluster, the recorded S waves become more complex, usually featuring two pulses with smaller amplitude. We used the spectral-element method (SPECFEM3D) to construct 3D waveforms using the tomographic model as a starting input model. Synthetic modeling indicated that the observed large amplitude and double arrivals for each cluster can be explained by a strong low velocity anomaly with a diameter of ~200 km surrounded by high velocities in the transition zone. The velocity contrast between the slow anomaly and the surrounding medium is at least 8%, which is double that found in the original tomographic model. The large velocity contrast (8%) cannot be the velocity contrast between the slab and normal transition zone mantle because if this were the case a travel time misfit with observed data to the west would result in. We speculate that the slow anomaly is a manifestation of a return flow upwelling through a slab gap in the mantle transition zone that feeds Changbaishan volcanism. The upwelling mantle is likely hot, and the heat source may come from warm, buoyant sub-lithospheric mantle entrained with the sinking lithosphere that requires an opening to rise.

  11. A 3D Computational Study on the Air-Blast Atomization of a Planar Liquid Layer

    NASA Astrophysics Data System (ADS)

    Chiodi, Robert; Desjardins, Olivier

    2016-11-01

    The air-blast atomization of a planar liquid layer is a complex fluid phenomenon involving the destabilization of a low speed liquid layer by a high speed gas coflow. While progress has been made in recent years on understanding the instability of the liquid surface, it remains difficult to accurately predict using stability analysis and requires special expertise and equipment to perform thorough experiments. Simulations provide an excellent way to conduct parametric studies to determine the effect of splitter plate geometry and momentum flux ratio on the frequency and wavelengths of instability, however, they are extremely difficult due to the high density ratio and large range of length and time scales present in the flow. Using an accurate conservative level set method in conjunction with a newly reformulated reinitialization equation, we perform 3D simulations of the air-blast atomization of a planar liquid layer and compare them to experiments. We then go on to explore the role momentum flux ratio plays in the longitudinal and transverse wavelengths of instability.

  12. 3D multi-view system using electro-wetting liquid lenticular lenses

    NASA Astrophysics Data System (ADS)

    Won, Yong Hyub; Kim, Junoh; Kim, Cheoljoong; Shin, Dooseub; Lee, Junsik; Koo, Gyohyun

    2016-06-01

    Lenticular multi-view system has great potential of three dimensional image realization. This paper introduces a fabrication of liquid lenticular lens array and an idea of increasing view points with a same resolution. Tunable liquid lens array can produce three dimensional images by using electro-wetting principle that changes surface tensions by applying voltage. The liquid lenticular device consists of a chamber, two different liquids and a sealing plate. To fabricate the chamber, an <100> silicon wafer is wet-etched by KOH solution and a trapezoid shaped chamber can be made after a certain time. The chamber having slanted walls is advantageous for electro-wetting achieving high diopter. Electroplating is done to make a nikel mold and poly methyl methacrylate (PMMA) chamber is fabricated through an embossing process. Indium tin oxide (ITO) is sputtered and parylene C and Teflon AF1600 is deposited for dielectric and hydrophobic layer respectively. Two immiscible liquids are injected and a glass plate as a sealing plate is covered with polycarbonates (PC) gaskets and sealed by UV adhesive. Two immiscible liquids are D.I water and a mixture of 1-chloronaphthalene and dodecane. The completed lenticular lens shows 2D and 3D images by applying certain voltages. Dioptric power and operation speed of the lenticular lens array are measured. A novel idea that an increment of viewpoints by electrode separation process is also proposed. The left and right electrodes of lenticular lens can be induced by different voltages and resulted in tilted optical axis. By switching the optical axis quickly, two times of view-points can be achieved with a same pixel resolution.

  13. Resonant x-ray scattering in 3d-transition-metal oxides: Anisotropy and charge orderings

    NASA Astrophysics Data System (ADS)

    Subías, G.; García, J.; Blasco, J.; Herrero-Martín, J.; Sánchez, M. C.

    2009-11-01

    The structural, magnetic and electronic properties of transition metal oxides reflect in atomic charge, spin and orbital degrees of freedom. Resonant x-ray scattering (RXS) allows us to perform an accurate investigation of all these electronic degrees. RXS combines high-Q resolution x-ray diffraction with the properties of the resonance providing information similar to that obtained by atomic spectroscopy (element selectivity and a large enhancement of scattering amplitude for this particular element and sensitivity to the symmetry of the electronic levels through the multipole electric transitions). Since electronic states are coupled to the local symmetry, RXS reveals the occurrence of symmetry breaking effects such as lattice distortions, onset of electronic orbital ordering or ordering of electronic charge distributions. We shall discuss the strength of RXS at the K absorption edge of 3d transition-metal oxides by describing various applications in the observation of local anisotropy and charge disproportionation. Examples of these resonant effects are (I) charge ordering transitions in manganites, Fe3O4 and ferrites and (II) forbidden reflections and anisotropy in Mn3+ perovskites, spinel ferrites and cobalt oxides. In all the studied cases, the electronic (charge and/or anisotropy) orderings are determined by the structural distortions.

  14. The 3d9-3d84p Transitions in the Spectra of Highly-Ionized Elements Yttrium to Silver (Y XIII-Ag XXI)

    NASA Astrophysics Data System (ADS)

    Wyart, Jean-François; Klapisch, Marcel; Schwob, Jean-Louis; Schweitzer, Naftaly

    1982-09-01

    Two hundred and ninety-five lines of the spectra of cobalt-like ions Y XII, Zr XIV, Nb XV, Mo XVI, Ru XVIII, Rh XIX, Pd XX and Ag XXI have been classified as 3d9-3d84p transitions. They involve 250 energy levels which are described by 21 parameters with a root-mean-square deviation of 290 cm-1. The scaling factors of radial integrals calculated by the Hartree-Fock method have been fitted as well as effective electrostatic parameters. The validity of the results is based on isoelectronic regularities and has been checked by extrapolations to the known spectra of Br IX and Sn XXIV. Predictions are given for Kr X, Rb XI, Sr XII, Cd XXII and In XXIII.

  15. Liquid immersion thermal crosslinking of 3D polymer nanopatterns for direct carbonisation with high structural integrity

    PubMed Central

    Kang, Da-Young; Kim, Cheolho; Park, Gyurim; Moon, Jun Hyuk

    2015-01-01

    The direct pyrolytic carbonisation of polymer patterns has attracted interest for its use in obtaining carbon materials. In the case of carbonisation of nanopatterned polymers, the polymer flow and subsequent pattern change may occur in order to relieve their high surface energies. Here, we demonstrated that liquid immersion thermal crosslinking of polymer nanopatterns effectively enhanced the thermal resistance and maintained the structure integrity during the heat treatment. We employed the liquid immersion thermal crosslinking for 3D porous SU8 photoresist nanopatterns and successfully converted them to carbon nanopatterns while maintaining their porous features. The thermal crosslinking reaction and carbonisation of SU8 nanopatterns were characterised. The micro-crystallinity of the SU8-derived carbon nanopatterns was also characterised. The liquid immersion heat treatment can be extended to the carbonisation of various polymer or photoresist nanopatterns and also provide a facile way to control the surface energy of polymer nanopatterns for various purposes, for example, to block copolymer or surfactant self-assemblies. PMID:26677949

  16. Liquid immersion thermal crosslinking of 3D polymer nanopatterns for direct carbonisation with high structural integrity.

    PubMed

    Kang, Da-Young; Kim, Cheolho; Park, Gyurim; Moon, Jun Hyuk

    2015-12-18

    The direct pyrolytic carbonisation of polymer patterns has attracted interest for its use in obtaining carbon materials. In the case of carbonisation of nanopatterned polymers, the polymer flow and subsequent pattern change may occur in order to relieve their high surface energies. Here, we demonstrated that liquid immersion thermal crosslinking of polymer nanopatterns effectively enhanced the thermal resistance and maintained the structure integrity during the heat treatment. We employed the liquid immersion thermal crosslinking for 3D porous SU8 photoresist nanopatterns and successfully converted them to carbon nanopatterns while maintaining their porous features. The thermal crosslinking reaction and carbonisation of SU8 nanopatterns were characterised. The micro-crystallinity of the SU8-derived carbon nanopatterns was also characterised. The liquid immersion heat treatment can be extended to the carbonisation of various polymer or photoresist nanopatterns and also provide a facile way to control the surface energy of polymer nanopatterns for various purposes, for example, to block copolymer or surfactant self-assemblies.

  17. Liquid immersion thermal crosslinking of 3D polymer nanopatterns for direct carbonisation with high structural integrity

    NASA Astrophysics Data System (ADS)

    Kang, Da-Young; Kim, Cheolho; Park, Gyurim; Moon, Jun Hyuk

    2015-12-01

    The direct pyrolytic carbonisation of polymer patterns has attracted interest for its use in obtaining carbon materials. In the case of carbonisation of nanopatterned polymers, the polymer flow and subsequent pattern change may occur in order to relieve their high surface energies. Here, we demonstrated that liquid immersion thermal crosslinking of polymer nanopatterns effectively enhanced the thermal resistance and maintained the structure integrity during the heat treatment. We employed the liquid immersion thermal crosslinking for 3D porous SU8 photoresist nanopatterns and successfully converted them to carbon nanopatterns while maintaining their porous features. The thermal crosslinking reaction and carbonisation of SU8 nanopatterns were characterised. The micro-crystallinity of the SU8-derived carbon nanopatterns was also characterised. The liquid immersion heat treatment can be extended to the carbonisation of various polymer or photoresist nanopatterns and also provide a facile way to control the surface energy of polymer nanopatterns for various purposes, for example, to block copolymer or surfactant self-assemblies.

  18. Prognostic value of Tissue Transition Projection 3D transparent wall CT reconstructions in bowel ischemia.

    PubMed

    Moschetta, Marco; Scardapane, Arnaldo; Telegrafo, Michele; Lucarelli, Nicola Maria; Lorusso, Valentina; Angelelli, Giuseppe; Stabile Ianora, Amato Antonio

    2016-10-01

    Multi-detector computed tomography (MDCT) represents the gold standard in patients with acute abdomen syndrome and suspected bowel ischemia. It provides a correct diagnosis and contributes to appropriate treatment planning. This study aims to evaluate the role of 3D Tissue Transition Projection (TTP) transparent wall CT reconstruction for detecting the degree of bowel dilatation and to correlate this finding with the aetiology and prognosis in patients affected by mesenteric infarction. Forty-seven patients affected by bowel infarction due to vascular obstruction (arterial in 66% of cases, venous in 34%) were assessed by MDCT examination searching for the degree of bowel dilatation (subdivided into 4 groups: entire small bowel (SB); ≥50% of SB; < 50% of SB; large bowel only). Two blinded radiologists evaluated TTP 3D transparent wall and multi-planar reconstructions. Chi square test was used to correlate CT findings with the disease course and the mortality rate. Cohen's kappa statistics was used in order to assess inter-observer agreement. The overall mortality rate was 64%, with a 90% value for arterial forms and 10% in case of venous infarctions. The entire SB (n = 10) or a ≥50% SB dilatation (n = 16) correlated with poor prognosis in all cases (p < 0.05); a <50% SB dilatation (n = 16) correlated with good prognosis in 87.5% of cases (p < 0.05). A large bowel only dilatation (n = 5) did not show a significant prognostic value (p = 0.13). Almost perfect agreement between the two readers was found (k = 0.84). MDCT offers different reconstruction software for diagnosing bowel ischemia. 3D TTP transparent wall reconstructions represent a rapid and automatic tool for identifying loop dilatation, which significantly correlates with an arterial aetiology and poor prognosis. Copyright © 2016. Published by Elsevier Ltd.

  19. 3D printed reversible shape changing soft actuators assisted by liquid crystal elastomers.

    PubMed

    Yuan, Chao; Roach, Devin J; Dunn, Conner K; Mu, Quanyi; Kuang, Xiao; Yakacki, Christopher M; Wang, T J; Yu, Kai; Qi, H Jerry

    2017-08-23

    In this work, we advance printed active composites by combining 3D printing, printed electronics, and liquid crystal elastomers (LCEs) to achieve soft actuators with free-standing two-way shape changing behaviors. Incorporated LCE strips are activated by Joule heating produced by printed conductive wires, while uniaxial deformation of the LCE strip is utilized as a driving force to achieve bending in the printed composite. The bending behavior of laminated hinges is first characterized in order to obtain a precise control of actuation, which is then exploited to actuate four demonstrative designs: a morphing airplane, a miura-ori structure, a cubic box, and a soft crawler. The soft morphing airplane and miura-ori structure are designed and fabricated with multiple laminated hinges to demonstrate the synergistic actions during actuation. The cubic box is constructed to show the capability of sequential folding by implementing multiple groups of conductive wires to achieve accurately addressable heating with temporal control. Finally, the two-way transformation is utilized as a driving force for the locomotion of a soft crawler stimulated by a periodic rectangular wave current. These examples show the great potential of using the hybrid 3D printing and pick-and-place method and using LCEs to achieve controllable shape change structures for a variety of potential practical applications.

  20. Interaction of 3d transition metal atoms with charged ion projectiles from Electron Nuclear Dynamics computation

    NASA Astrophysics Data System (ADS)

    Hagelberg, Frank

    2003-03-01

    Computational results on atomic scattering between charged projectiles and transition metal target atoms are presented. This work aims at obtaining detailed information about charge, spin and energy transfer processes that occur between the interacting particles. An in-depth understanding of these phenomena is expected to provide a theoretical basis for the interpretation of various types of ion beam experiments, ranging from gas phase chromatography to spectroscopic observations of fast ions in ferromagnetic media. This contribution focuses on the scattering of light projectiles ranging from He to O, that are prepared in various initial charge states, by 3d transition metal atoms. The presented computations are performed in the framework of Electron Nuclear Dynamics (END)^1 theory which incorporates the coupling between electronic and nuclear degrees of freedom without reliance on the computationally cumbersome and frequently intractable determination of potential energy surfaces. In the present application of END theory to ion - transition metal atom scattering, a supermolecule approach is utilized in conjunction with a spin-unrestricted single determinantal wave function describing the electronic system. Integral scattering, charge and spin exchange cross sections are discussed as functions of the elementary parameters of the problem, such as projectile and target atomic numbers as well as projectile charge and initial kinetic energy. ^1 E.Deumens, A.Diz, R.Longo, Y.Oehrn, Rev.Mod.Phys. 66, 917 (1994)

  1. Planar to 3D transition in the B6H(y) anions.

    PubMed

    Olson, J K; Boldyrev, A I

    2013-02-21

    Potential energy surfaces of anionic B(6)H(y) clusters were sampled using the coalescence kick method. We found that the planar to three-dimensional transition occurs in this system when y = 4. This is an important discovery because this transition suggests a major structural change as a function of dehydrogenation for the stoichiometric B(n)H(n)(-) polyhedral boranes. We also found that the B(6)H(3)(-) global minimum structure has an optical isomer. The chemical bonding patterns revealed by the adaptive natural density partitioning (AdNDP) analysis explain the geometric structure of all clusters presented here. From our chemical bonding analysis, we concluded that the 2D-3D transition occurs at B(6)H(4)(-) because the addition of one extra hydrogen atom further destroys the network of the peripheral 2c-2e B-B σ-bonding, making planar structures less stable, and because the distorted octahedral structure provides some occupation of all s- and p-AOs of boron, avoiding the presence of any empty atomic orbitals. Theoretical vertical electron detachment energies (VDEs) were calculated for comparison with future experimental work.

  2. Photonic liquid crystal fibers tuning by four electrode system produced with 3D printing technology

    NASA Astrophysics Data System (ADS)

    Ertman, Slawomir; Bednarska, Karolina; Czapla, Aleksandra; Woliński, Tomasz R.

    2015-09-01

    Photonic liquid crystal fiber has been intensively investigated in last few years. It has been proved that guiding properties of such fibers could be tuned with an electric field. In particular efficient tuning could be obtained if multi-electrode system allowing for dynamic change of not only intensity of the electric field, but also its direction. In this work we report a simple to build four electrode system, which is based on a precisely aligned four cylindrical microelectrodes. As an electrodes we use enameled copper wire with diameter adequate to the diameter of the fiber to be tuned. To ensure uniform and parallel alignment of the wires a special micro-profiles has been designed and then produced with filament 3D printer. The possibility of the dynamic change of the electric field direction in such scalable and cost effective electrode assembly has been experimentally confirmed.

  3. 3D Imaging of Transition Metals in the Zebrafish Embryo by X-ray Fluorescence Microtomography

    PubMed Central

    Bourassa, Daisy; Gleber, Sophie-Charlotte; Vogt, Stefan; Yi, Hong; Will, Fabian; Richter, Heiko; Shin, Chong Hyun; Fahrni, Christoph J.

    2014-01-01

    Synchrotron X-ray fluorescence (SXRF) microtomography has emerged as a powerful technique for the 3D visualization of the elemental distribution in biological samples. The mechanical stability, both of the instrument and the specimen, is paramount when acquiring tomographic projection series. By combining the progressive lowering of temperature method (PLT) with femtosecond laser sectioning, we were able to embed, excise, and preserve a zebrafish embryo at 24 hours post fertilization in an X-ray compatible, transparent resin for tomographic elemental imaging. Based on a data set comprised of 60 projections, acquired with a step size of 2 μm during 100 hours of beam time, we reconstructed the 3D distribution of zinc, iron, and copper using the iterative maximum likelihood expectation maximization (MLEM) reconstruction algorithm. The volumetric elemental maps, which entail over 124 million individual voxels for each transition metal, revealed distinct elemental distributions that could be correlated with characteristic anatomical features at this stage of embryonic development. PMID:24992831

  4. Effect of dimensionality on vapor-liquid phase transition

    SciTech Connect

    Singh, Sudhir Kumar

    2014-04-24

    Dimensionality play significant role on ‘phase transitions’. Fluids in macroscopic confinement (bulk or 3-Dimensional, 3D) do not show significant changes in their phase transition properties with extent of confinement, since the number of molecules away from the surrounding surfaces is astronomically higher than the number of molecules in close proximity of the confining surfaces. In microscopic confinement (quasi 3D to quasi-2D), however, the number of molecules away from the close proximity of the surface is not as high as is the case with macroscopic (3D) confinement. Hence, under the same thermodynamic conditions ‘phase transition’ properties at microscopic confinement may not remain the same as the macroscopic or 3D values. Phase transitions at extremely small scale become very sensitive to the dimensions as well as the surface characteristics of the system. In this work our investigations reveal the effect of dimensionality on the phase transition from 3D to quasi-2D to 2D behavior. We have used grand canonical transition matrix Monte Carlo simulation to understand the vapor–liquid phase transitions from 3D to quasi-2D behavior. Such studies can be helpful in understanding and controlling the fluid film behaviour confined between solid surfaces of few molecular diameters, for example, in lubrication applications.

  5. Multiple-scattering approach to the x-ray-absorption spectra of 3d transition metals

    NASA Astrophysics Data System (ADS)

    Kitamura, Michihide; Muramatsu, Shinji; Sugiura, Chikara

    1986-04-01

    The x-ray-absorption near-edge structure (XANES) has been calculated for the 3d transition metals Cr, Fe, Ni, and Cu from a multiple-scattering approach within the muffin-tin-potential approximation, as a first step to studying the XANES for complicated materials. The muffin-tin potential is constructed via the Mattheiss prescription using the atomic data of Herman and Skillman. It is found that the XANES is sensitive to the potential used and that the calculated XANES spectra reproduce the number of peaks and their separations observed experimentally. The final spectra, including the lifetime-broadening effect, show the general features of each material. We emphasize that the multiple-scattering theory which can be applied to the disordered systems as well as the ordered ones may be promising as a tool to analyze the XANES of complicated materials.

  6. Dirac cones in artificial structures of 3d transitional-metals doped Mg-Al spinels

    SciTech Connect

    Lu, Yuan; Zuo, Xu; Feng, Min; Shao, Bin

    2014-05-07

    Motivated by recent theoretical predications for Dirac cone in two-dimensional (2D) triangular lattice [H. Ishizuka, Phys. Rev. Lett. 109, 237207 (2012)], first-principles studies are performed to predict Dirac cones in artificial structures of 3d transitional-metals (TM = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) doped Mg-Al spinels. In investigated artificial structures, TM dopants substitute specific positions of the B sub-lattice in Mg-Al spinel, and form a quasi-2D triangular lattice in the a-b plane. Calculated results illustrate the existence of the spin-polarized Dirac cones formed in d-wave bands at (around) the K-point in the momentum space. The study provides a promising route for engineering Dirac physics in condensed matters.

  7. 3-D High-Lift Flow-Physics Experiment - Transition Measurements

    NASA Technical Reports Server (NTRS)

    McGinley, Catherine B.; Jenkins, Luther N.; Watson, Ralph D.; Bertelrud, Arild

    2005-01-01

    An analysis of the flow state on a trapezoidal wing model from the NASA 3-D High Lift Flow Physics Experiment is presented. The objective of the experiment was to characterize the flow over a non-proprietary semi-span three-element high-lift configuration to aid in assessing the state of the art in the computation of three-dimensional high-lift flows. Surface pressures and hot-film sensors are used to determine the flow conditions on the slat, main, and flap. The locations of the attachments lines and the values of the attachment line Reynolds number are estimated based on the model surface pressures. Data from the hot-films are used to determine if the flow is laminar, transitional, or turbulent by examining the hot-film time histories, statistics, and frequency spectra.

  8. Dirac cones in artificial structures of 3d transitional-metals doped Mg-Al spinels

    NASA Astrophysics Data System (ADS)

    Lu, Yuan; Feng, Min; Shao, Bin; Zuo, Xu

    2014-05-01

    Motivated by recent theoretical predications for Dirac cone in two-dimensional (2D) triangular lattice [H. Ishizuka, Phys. Rev. Lett. 109, 237207 (2012)], first-principles studies are performed to predict Dirac cones in artificial structures of 3d transitional-metals (TM = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) doped Mg-Al spinels. In investigated artificial structures, TM dopants substitute specific positions of the B sub-lattice in Mg-Al spinel, and form a quasi-2D triangular lattice in the a-b plane. Calculated results illustrate the existence of the spin-polarized Dirac cones formed in d-wave bands at (around) the K-point in the momentum space. The study provides a promising route for engineering Dirac physics in condensed matters.

  9. Electronic Properties of COPPER-3d Transition-Metal Pairs in Silicon

    NASA Astrophysics Data System (ADS)

    Justo, João F.; Assali, Lucy V. C.

    We report a theoretical investigation of the chemical trends in the electronic properties of the substitutional Cu-interstitial 3d-transition-metal (Cr, Mn, Fe) trigonal pairs in silicon. The calculations were carried out in the framework of the multiple-scattering Xα molecular cluster model. The electronic structures show that the stability of these pairs is mostly the result of a covalent interaction between the molecular orbitals coming not only from the Cu and TM atoms but also from the neighboring Si atoms. These results are in contrast to an ionic model which has been generally invoked to explain the stability of those pairs, but in agreement with some recent experimental findings. The Fermi contact terms for all the stable pairs in different charge states were computed and compared to available experimental data. We speculate on the existence of a different microscopic structure to explain these Cu-related complex pairs.

  10. 3d Transition Metal Adsorption Induced the valley-polarized Anomalous Hall Effect in Germanene

    PubMed Central

    Zhou, P.; Sun, L. Z.

    2016-01-01

    Based on DFT + U and Berry curvature calculations, we study the electronic structures and topological properties of 3d transition metal (TM) atom (from Ti to Co) adsorbed germanene (TM-germanene). We find that valley-polarized anomalous Hall effect (VAHE) can be realized in germanene by adsorbing Cr, Mn, or Co atoms on its surface. A finite valley Hall voltage can be easily detected in their nanoribbon, which is important for valleytronics devices. Moreover, different valley-polarized current and even reversible valley Hall voltage can be archived by shifting the Fermi energy of the systems. Such versatile features of the systems show potential in next generation electronics devices. PMID:27312176

  11. Light-absorbent liquid immersion angled exposure for patterning 3D samples with vertical sidewalls

    NASA Astrophysics Data System (ADS)

    Kumagai, Shinya; Kubo, Hironori; Sasaki, Minoru

    2017-02-01

    To make photolithography patterns on 3D samples, the angled (inclined) exposure technique has been used so far. However, technological issues have emerged in making photolithography patterns on the surface of trench structures. The surface of the trench structures can be covered with a photoresist film by spray-coating but the photoresist film deposited on the sidewalls and bottom of the trench is generally thin. The thin photoresist film deposited inside the trench has been easily overdosed. Moreover, irregular patterns have frequently been formed by the light reflected inside the trench. In this study, we have developed liquid immersion photolithography using a light-absorbent material. The light-reflection inside the trench was suppressed. Various patterns were transferred in the photoresist film deposited on the trench structures which had an aspect ratio of 0.74. Compared to immersion photolithography using pure water under p-polarization light control, the light-absorbent liquid immersion photolithography developed here patterned well the surfaces of the trench sidewalls and bottom.

  12. Tunable electronic behavior in 3d transition metal doped 2H-WSe2

    NASA Astrophysics Data System (ADS)

    Liu, Shuai; Huang, Songlei; Li, Hongping; Zhang, Quan; Li, Changsheng; Liu, Xiaojuan; Meng, Jian; Tian, Yi

    2017-03-01

    Structural and electronic properties of 3d transition metal Sc, Ti, Cr and Mn incorporated 2H-WSe2 have been systematically investigated by first-principles calculations based on density functional theory. The calculated formation energies reveal that all the doped systems are thermodynamically more favorable under Se-rich condition than W-rich condition. The geometry structures almost hold that of the pristine 2H-WSe2 albeit with slight lattice distortion. More importantly, the electronic properties have been significantly tuned by the dopants, i.e., metal and semimetal behavior has been found in Sc, Ti and Mn-doped 2H-WSe2, respectively, semiconducting nature with narrowed band gap is expected in Cr-doped case, just as that of the pristine 2H-WSe2. In particular, magnetic character is realized by incorporation of Mn impurity with a total magnetic moment of 0.96 μB. Our results suggest chemical doping is an effective way to precisely tailor the electronic structure of layered transition metal dichalcogenide 2H-WSe2 for target technological applications.

  13. Recipe for High Moment Materials with Rare-earth and 3d Transition Metal Composites

    PubMed Central

    Autieri, Carmine; Kumar, P. Anil; Walecki, Dirk; Webers, Samira; Gubbins, Mark A.; Wende, Heiko; Sanyal, Biplab

    2016-01-01

    Materials with high volume magnetization are perpetually needed for the generation of sufficiently large magnetic fields by writer pole of magnetic hard disks, especially for achieving increased areal density in storage media. In search of suitable materials combinations for this purpose, we have employed density functional theory to predict the magnetic coupling between iron and gadolinium layers separated by one to several monolayers of 3d transition metals (Sc-Zn). We demonstrate that it is possible to find ferromagnetic coupling for many of them and in particular for the early transition metals giving rise to high moment. Cr and Mn are the only elements able to produce a significant ferromagnetic coupling for thicker spacer layers. We also present experimental results on two trilayer systems Fe/Sc/Gd and Fe/Mn/Gd. From the experiments, we confirm a ferromagnetic coupling between Fe and Gd across a 3 monolayers Sc spacer or a Mn spacer thicker than 1 monolayer. In addition, we observe a peculiar dependence of Fe/Gd magnetic coupling on the Mn spacer thickness. PMID:27381456

  14. Recipe for High Moment Materials with Rare-earth and 3d Transition Metal Composites

    NASA Astrophysics Data System (ADS)

    Autieri, Carmine; Kumar, P. Anil; Walecki, Dirk; Webers, Samira; Gubbins, Mark A.; Wende, Heiko; Sanyal, Biplab

    2016-07-01

    Materials with high volume magnetization are perpetually needed for the generation of sufficiently large magnetic fields by writer pole of magnetic hard disks, especially for achieving increased areal density in storage media. In search of suitable materials combinations for this purpose, we have employed density functional theory to predict the magnetic coupling between iron and gadolinium layers separated by one to several monolayers of 3d transition metals (Sc-Zn). We demonstrate that it is possible to find ferromagnetic coupling for many of them and in particular for the early transition metals giving rise to high moment. Cr and Mn are the only elements able to produce a significant ferromagnetic coupling for thicker spacer layers. We also present experimental results on two trilayer systems Fe/Sc/Gd and Fe/Mn/Gd. From the experiments, we confirm a ferromagnetic coupling between Fe and Gd across a 3 monolayers Sc spacer or a Mn spacer thicker than 1 monolayer. In addition, we observe a peculiar dependence of Fe/Gd magnetic coupling on the Mn spacer thickness.

  15. Microscopic magnetic nature of K2NiF4-type 3d transition metal oxides

    NASA Astrophysics Data System (ADS)

    Sugiyama, J.; Nozaki, H.; Umegaki, I.; Higemoto, W.; Ansaldo, E. J.; Brewer, J. H.; Sakurai, H.; Kao, T.-H.; Yang, H.-D.; Månsson, M.

    2014-12-01

    In order to elucidate the magnetic nature of K2NiF4-type 3d transition metal oxides, we have measured μ+SR spectra for Sr2VO4, LaSrVO4, and Sr2CrO4 using powder samples. ZF- and wTF-μ+SR measurements propose that Sr2VO4 enters into the static antiferromagnetic (AF) order phase below 8 K. In addition, TF-μ+SR measurements evidence that the transition at 105 K is not magnetic but structural and/or electronic in origin. For LaSrVO4, static long-range order has not been observed down to 20 K, while, as T decreases from 145 K, wTF asymmetry starts to decrease below 60 K, suggesting the appearance and evolution of localized magnetic moments below 60 K. For Sr2CrO4, by contrast, both ZF- and wTF-μ+SR have confirmed the presence of antiferromagnetic order below 117 K, as predicted in the χ(T) curve.

  16. Multigrid direct numerical simulation of the whole process of flow transition in 3-D boundary layers

    NASA Technical Reports Server (NTRS)

    Liu, Chaoqun; Liu, Zhining

    1993-01-01

    A new technology was developed in this study which provides a successful numerical simulation of the whole process of flow transition in 3-D boundary layers, including linear growth, secondary instability, breakdown, and transition at relatively low CPU cost. Most other spatial numerical simulations require high CPU cost and blow up at the stage of flow breakdown. A fourth-order finite difference scheme on stretched and staggered grids, a fully implicit time marching technique, a semi-coarsening multigrid based on the so-called approximate line-box relaxation, and a buffer domain for the outflow boundary conditions were all used for high-order accuracy, good stability, and fast convergence. A new fine-coarse-fine grid mapping technique was developed to keep the code running after the laminar flow breaks down. The computational results are in good agreement with linear stability theory, secondary instability theory, and some experiments. The cost for a typical case with 162 x 34 x 34 grid is around 2 CRAY-YMP CPU hours for 10 T-S periods.

  17. Mobile 3D laser scanning technology application in the surveying of urban underground rail transit

    NASA Astrophysics Data System (ADS)

    Han, Youmei; Yang, Bogang; Zhen, Yinan

    2016-11-01

    Mobile 3D laser scanning technology is one hot kind of digital earth technology. 3D completion surveying is relative new concept in surveying and mapping. A kind of mobile 3D laser scanning system was developed for the urban underground rail 3D completion surveying. According to the characteristics of underground rail environment and the characters of the mobile laser scanning system, it designed a suitable test scheme to improving the accuracy of this kind of mobile laser scanning system when it worked under no GPS signal environment. Then it completed the application of this technology in the No.15 rail 3D completion surveying. Meanwhile a set of production process was made for the 3D completion surveying based on this kind of mobile 3D laser scanning technology. These products were also proved the efficiency of the new technology in the rail 3D completion surveying. Using mobile 3D laser scanning technology to complete underground rail completion surveying has been the first time in China until now. It can provide a reference for 3D measurement of rail completion surveying or the 3D completion surveying of other areas.

  18. Influence of 3d transition metals on the stability and electronic structure of MgH2

    NASA Astrophysics Data System (ADS)

    Zeng, X. Q.; Cheng, L. F.; Zou, J. X.; Ding, W. J.; Tian, H. Y.; Buckley, C.

    2012-05-01

    The effect of minor addition of 3d transition metals on the formation enthalpy (△H) and electronic structure of MgH2 have been studied using first-principle calculations, and considering the phonon-calculated zero point energy. The results indicate that the partial substitution of Mg atoms by 3d transition metal atoms increases the formation enthalpy of MgH2. Both formation enthalpy and Mulliken population analysis showed that the ability to destabilize MgH2 generally increases with the atomic number, except Mn and Zn, which have half-filled and completely filled 3d orbital states. The destabilization of MgH2 by partially alloying 3d elements was due to relatively stronger covalent bonds between 3d elements and the H atom, and a weaker ionic bond between Mg and H in the alloyed material with respect to pure MgH2. Based on electronic structure analyses, MgH2 and MgH2 alloyed with Ti, Fe, and Zn show no spin magnetism, while MgH2 alloyed with Sc, V, Cr, Mn, Co, Ni, and Cu show spin magnetism. In the MgH2-3d metal system except Zn, the bonding peak near the Fermi energy is mainly contributed by 3d electrons of transition metals and weak H (s) states. The bonding nature of MgH2 is ionic, and the bonding nature of MgH2-3d metal systems is mainly ionic with covalent bonds between 3d metal atoms and their neighbor H atoms.

  19. Light-directing chiral liquid crystal nanostructures: from 1D to 3D.

    PubMed

    Bisoyi, Hari Krishna; Li, Quan

    2014-10-21

    Endowing external, remote, and dynamic control to self-organized superstructures with desired functionalities is a principal driving force in the bottom-up nanofabrication of molecular devices. Light-driven chiral molecular switches or motors in liquid crystal (LC) media capable of self-organizing into optically tunable one-dimensional (1D) and three-dimensional (3D) superstructures represent such an elegant system. As a consequence, photoresponsive cholesteric LCs (CLCs), i.e., self-organized 1D helical superstructures, and LC blue phases (BPs), i.e., self-organized 3D periodic cubic lattices, are emerging as a new generation of multifunctional supramolecular 1D and 3D photonic materials in their own right because of their fundamental academic interest and technological significance. These smart stimuli-responsive materials can be facilely fabricated from achiral LC hosts by the addition of a small amount of a light-driven chiral molecular switch or motor. The photoresponsiveness of these materials is a result of both molecular interaction and geometry changes in the chiral molecular switch upon light irradiation. The doped photoresponsive CLCs undergo light-driven pitch modulation and/or helix inversion, which has many applications in color filters, polarizers, all-optical displays, optical lasers, sensors, energy-saving smart devices, and so on. Recently, we have conceptualized and rationally synthesized different light-driven chiral molecular switches that have very high helical twisting powers (HTPs) and exhibit large changes in HTP in different states, thereby enabling wide phototunability of the systems by the addition of very small amounts of the molecular switches into commercially available achiral LCs. The light-driven chiral molecular switches are based on well-recognized azobenzene, dithienylcyclopentene, and spirooxazine derivatives. We have demonstrated high-resolution and lightweight photoaddressable displays without patterned electronics on

  20. Thermal characterization of a liquid resin for 3D printing using photothermal techniques

    NASA Astrophysics Data System (ADS)

    Jiménez-Pérez, José L.; Pincel, Pavel Vieyra; Cruz-Orea, Alfredo; Correa-Pacheco, Zormy N.

    2016-05-01

    Thermal properties of a liquid resin were studied by thermal lens spectrometry (TLS) and open photoacoustic cell (OPC), respectively. In the case of the TLS technique, the two mismatched mode experimental configuration was used with a He-Ne laser, as a probe beam and an Argon laser was used as the excitation source. The characteristic time constant of the transient thermal lens was obtained by fitting the theoretical expression to the experimental data in order to obtain the thermal diffusivity ( α) of the resin. On the other hand, the sample thermal effusivity ( e) was obtained by using the OPC technique. In this technique, an Argon laser was used as the excitation source and was operated at 514 nm with an output power of 30 mW. From the obtained thermal diffusivity ( α) and thermal effusivity ( e) values, the thermal conductivity ( k) and specific heat capacity per unit volume ( ρc) of resin were calculated through the relationships k = e( α)1/2 and ρc = e/( α)1/2. The obtained thermal parameters were compared with the thermal parameters of the literature. To our knowledge, the thermal characterization of resin has not been reported until now. The present study has applications in laser stereo-lithography to manufacture 3D printing pieces.

  1. Tensile strengths of polyamide based 3D printed polymers in liquid nitrogen

    NASA Astrophysics Data System (ADS)

    Cruz, P.; Shoemake, E. D.; Adam, P.; Leachman, J.

    2015-12-01

    Advances in additive manufacturing technology have made 3D printing a viable solution for many industries, allowing for the manufacture of designs that could not be made through traditional subtractive methods. Applicability of additive manufacturing in cryogenic applications is hindered, however, by a lack of accurate material properties information. Nylon is available for printing using fused deposition modeling (FDM) and selective laser sintering (SLS). We selected 5 SLS (DuraForm® EX, DuraForm® HST, DuraForm® PA, PA 640-GSL, and PA 840-GSL) and 2 FDM (Nylon 12, ULTEM) nylon variants based on the bulk material properties and printed properties at room temperature. Tensile tests were performed on five samples of each material while immersed in liquid nitrogen at approximately 77 Kelvin. Samples were tested in XY and, where available, Z printing directions to determine influence on material properties. Results show typical SLS and FDM nylon ultimate strength retention at 77 K, when compared to (extruded or molded) nylon ultimate strength.

  2. High-Performance Active Liquid Crystalline Shutters for Stereo Computer Graphics and Other 3-D Technologies

    NASA Astrophysics Data System (ADS)

    Sergan, Tatiana; Sergan, Vassili; MacNaughton, Boyd

    2007-03-01

    Stereoscopic computer displays create a 3-D image by alternating two separate images for each of the viewer's eyes. Field-sequential viewing systems supply each eye with the appropriate image by blocking the wrong image for the wrong eye. In our work, we have developed a new mode of operation of a liquid crystal shutter that provides for highly effective blockage of undesired images when the screen is viewed in all viewing directions and eliminates color shifts associated with long turn-off times. The goal was achieved by using a π-cell filled with low-rotational-viscosity and high-birefringence fluid and additional negative birefringence films with splay optic axis distribution. The shutter demonstrates a contrast ratio higher than 800:1 for head-on viewing and 10:1 in the viewing cone of about 45°. The relaxation time of the shutter does not exceed 2 ms and is the same for all three primary colors.

  3. Vestige of T = 0 jamming transition at finite temperature in 3D

    NASA Astrophysics Data System (ADS)

    Caswell, Thomas; Gardel, Margaret; Nagel, Sidney; Zhang, Zexin; Yodh, Arjun

    2012-02-01

    When a random packing of spheres at T = 0 is compressed to the jamming transition, the system becomes rigid and the first peak of the pair-correlation function, g(r), diverges [1]. We study the manifestation of this signature and the associated particle dynamics when the temperature, T, is no longer negligible. To this end, we employ a three-dimensional packing of monodisperse, micron-size, colloids made from n-isopropyl acrylimide (NIPAM). NIPAM particles change size and hence the packing fraction of the system in response to environmental temperature. Thus by changing sample temperature we can probe all packing fractions of interest using a single sample. These particles are compressible so the system can reach packing fractions and configurations inaccessible to hard colloids. We observe a vestige of the T = 0 divergence as a maximum in the first peak of g(r) versus packing fraction coincident with dynamical arrest of the particles. The general features in 3D are in agreement with a previous study in a two-dimensional bi-disperse NIPAM system [2]. We report the dependence of g(r) and particle motion on packing fraction. [1] C. S. O'Hern, et al., Phys. Rev. E 68, 011306 (2003). [2] Z. Zhang, N. Xu, et al., Nature 459, 230 (2009).

  4. Kh a 1,2 hyperesatellites of 3d transition metals and their photoexcitation energy dependence.

    SciTech Connect

    Diamant, R.; Kao, C.; Huotari, S; Hamalainen, K; Sharon, R; Deutsch, M.

    2009-06-25

    Hollow atoms in which the K shell is empty while the outer shells are populated allow studying a variety of important and unusual properties of atoms. The diagram x-ray emission lines of such atoms, the K{sup h} {alpha}{sub 1,2} hypersatellites (HSs), were measured for the 3d transition metals, Z = 23-30, with a high energy resolution using photoexcitation by monochromatized synchrotron radiation. Good agreement with ab initio relativistic multiconfigurational Dirac-Fock calculations was found. The measured HS intensity variation with the excitation energy yields accurate values for the excitation thresholds, excludes contributions from shake-up processes, and indicates domination near threshold of a nonshake process. The Z variation of the HS shifts from the diagram line K{alpha}{sub 1,2}, the K{sup h}{alpha}{sub 1}-K{sup h}{alpha}{sub 2} splitting, and the K{sup h}{alpha}{sub 1}/K{sup h}{alpha}{sub 2} intensity ratio, derived from the measurements, are also discussed with a particular emphasis on the QED corrections and Breit interaction.

  5. Potentiometric and spectroscopic study of the interaction of 3d transition metal ions with inositol hexakisphosphate

    NASA Astrophysics Data System (ADS)

    Veiga, Nicolás; Macho, Israel; Gómez, Kerman; González, Gabriel; Kremer, Carlos; Torres, Julia

    2015-10-01

    Among myo-inositol phosphates, the most abundant in nature is the myo-inositol hexakisphosphate, InsP6. Although it is known to be vital to cell functioning, the biochemical research into its metabolism needs chemical and structural analysis of all the protonation, complexation and precipitation processes that it undergoes in the biological media. In view of its high negative charge at physiological level, our group has been leading a thorough research into the InsP6 chemical and structural behavior in the presence of the alkali and alkaline earth metal ions essential for life. The aim of this article is to extend these studies, dealing with the chemical and structural features of the InsP6 interaction with biologically relevant 3d transition metal ions (Fe(II), Fe(III), Mn(II), Co(II), Ni(II), Cu(II) and Zn(II)), in a non-interacting medium and under simulated physiological conditions. The metal-complex stability constants were determined by potentiometry, showing under ligand-excess conditions the formation of mononuclear species in different protonation states. Under metal ion excess, polymetallic species were detected for Fe(II), Fe(III), Zn(II) and Cu(II). Additionally, the 31P NMR and UV-vis spectroscopic studies provided interesting structural aspects of the strong metal ion-InsP6 interaction.

  6. Tunable magnetism of 3d transition metal doped BiFeO3

    NASA Astrophysics Data System (ADS)

    Lu, S.; Li, C.; Zhao, Y. F.; Gong, Y. Y.; Niu, L. Y.; Liu, X. J.; Wang, T.

    2017-10-01

    Electronic polarization or bond relaxation can effectively alter the electronic and magnetic behavior of materials by doping impurity atom. For this aim, the thermodynamic, electronic and magnetic performances of cubic BiFeO3 have been modulated by the 3d transition metal (TM) dopants (Sc, Ti, V, Cr, Mn, Co, Ni, Cu and Zn) based on the density functional theory. Results show that the doped specimen with low impurity concentration is more stable than that with high impurity concentration. The Mulliken charge values and spin magnetic moments of TM element are making major changes, while those of all host atoms are making any major changes. Especially, it is the linear relation between the spin magnetic moments of TM dopants and the total magnetic moment of doped specimens; thus, the variations of total magnetic moment of doped specimens are decided by the spin magnetic moments of TM dopants, thought the total magnetic moments of doped specimens mainly come from Fe atom and TM dopants. Besides, as double TM atoms substitution the Fe atoms, the Sc-, Ti-, Mn-, Co- and Zn-doped specimens show AFM state, while the V-, Cr-, Ni- and Cu-doped specimens show FM state.

  7. Observation of solid–solid transitions in 3D crystals of colloidal superballs

    PubMed Central

    Meijer, Janne-Mieke; Pal, Antara; Ouhajji, Samia; Lekkerkerker, Henk N. W.; Philipse, Albert P.; Petukhov, Andrei V.

    2017-01-01

    Self-organization in anisotropic colloidal suspensions leads to a fascinating range of crystal and liquid crystal phases induced by shape alone. Simulations predict the phase behaviour of a plethora of shapes while experimental realization often lags behind. Here, we present the experimental phase behaviour of superball particles with a shape in between that of a sphere and a cube. In particular, we observe the formation of a plastic crystal phase with translational order and orientational disorder, and the subsequent transformation into rhombohedral crystals. Moreover, we uncover that the phase behaviour is richer than predicted, as we find two distinct rhombohedral crystals with different stacking variants, namely hollow-site and bridge-site stacking. In addition, for slightly softer interactions we observe a solid–solid transition between the two. Our investigation brings us one step closer to ultimately controlling the experimental self-assembly of superballs into functional materials, such as photonic crystals. PMID:28186101

  8. Observation of solid-solid transitions in 3D crystals of colloidal superballs

    NASA Astrophysics Data System (ADS)

    Meijer, Janne-Mieke; Pal, Antara; Ouhajji, Samia; Lekkerkerker, Henk N. W.; Philipse, Albert P.; Petukhov, Andrei V.

    2017-02-01

    Self-organization in anisotropic colloidal suspensions leads to a fascinating range of crystal and liquid crystal phases induced by shape alone. Simulations predict the phase behaviour of a plethora of shapes while experimental realization often lags behind. Here, we present the experimental phase behaviour of superball particles with a shape in between that of a sphere and a cube. In particular, we observe the formation of a plastic crystal phase with translational order and orientational disorder, and the subsequent transformation into rhombohedral crystals. Moreover, we uncover that the phase behaviour is richer than predicted, as we find two distinct rhombohedral crystals with different stacking variants, namely hollow-site and bridge-site stacking. In addition, for slightly softer interactions we observe a solid-solid transition between the two. Our investigation brings us one step closer to ultimately controlling the experimental self-assembly of superballs into functional materials, such as photonic crystals.

  9. 3D Imaging of Brittle/Ductile transition of the crust beneath the resurgent calderas

    NASA Astrophysics Data System (ADS)

    Tizzani, P.; Castaldo, R.; Pepe, S.; Solaro, G.

    2012-04-01

    Rheology is a crucial factor to understand the mechanical behaviour and evolution of the crust in young and tectonically active belts. The aim of this paper is to investigate the rheological properties of the crust beneath resurgent calderas as Long Valley caldera (California USA) and Campi Flegrei (Southern Italy). Through the rheological proprieties of the calderas area, we highlight the driving process that determine the cut off of the local seismicity [K. Ito, 1993]. In this context, we consider the thermal proprieties and mechanical heterogeneity of the crust in order to develop a 3D conductive time dependent thermal model of the upper crust beneath the two calderas. More specifically we integrate geophysical information (gravimetric, seismic and boreholes data) available for the considered area in FEM environment [Manconi A. et al., 2010]. We performed a numerical solution of Fourier equation to carry out an advance optimization of the real measured data. We produce a set of forward models and propose, in order to analyse and solve the statistical problem, the Monte Carlo optimization procedures as Genetic Algorithm [Manconi A. et al., 2009]. In particular we search for the heat production, the volume source distribution and the surface emissivity parameters that providing the best-fit of the geothermal profiles data measured at boreholes, by solving the non stationary heat flow equation (Campanian Ignimbrite eruption about 40 kyr for Campi Flegrei caldera and Bishop tuff eruption about 700 kyr for Long Valley caldera). The performed thermal fields allow us to obtain the rheological stratification of the crust beneath two resurgent calderas; the models suggest that the uprising of a ductile layer which connects the upper mantle to the volcanic feeding system could determine the stress conditions that controlled the distribution of seismicity. In fact, the computed 3D imaging of Brittle/Ductile transition well agrees with the seismic hypocentral distribution

  10. Potential energy curves and electronic structure of 3d transition metal hydrides and their cations.

    PubMed

    Goel, Satyender; Masunov, Artëm E

    2008-12-07

    We investigate gas-phase neutral and cationic hydrides formed by 3d transition metals from Sc to Cu with density functional theory (DFT) methods. The performance of two exchange-correlation functionals, Boese-Martin for kinetics (BMK) and Tao-Perdew-Staroverov-Scuseria (TPSS), in predicting bond lengths and energetics, electronic structures, dipole moments, and ionization potentials is evaluated in comparison with available experimental data. To ensure a unique self-consistent field (SCF) solution, we use stability analysis, Fermi smearing, and continuity analysis of the potential energy curves. Broken-symmetry approach was adapted in order to get the qualitatively correct description of the bond dissociation. We found that on average BMK predicted values of dissociation energies and ionization potentials are closer to experiment than those obtained with high level wave function theory methods. This agreement deteriorates quickly when the fraction of the Hartree-Fock exchange in DFT functional is decreased. Natural bond orbital (NBO) population analysis was used to describe the details of chemical bonding in the systems studied. The multireference character in the wave function description of the hydrides is reproduced in broken-symmetry DFT description, as evidenced by NBO analysis. We also propose a new scheme to correct for spin contamination arising in broken-symmetry DFT approach. Unlike conventional schemes, our spin correction is introduced for each spin-polarized electron pair individually and therefore is expected to yield more accurate energy values. We derive an expression to extract the energy of the pure singlet state from the energy of the broken-symmetry DFT description of the low spin state and the energies of the high spin states (pentuplet and two spin-contaminated triplets in the case of two spin-polarized electron pairs). The high spin states are build with canonical natural orbitals and do not require SCF convergence.

  11. Potential energy curves and electronic structure of 3d transition metal hydrides and their cations

    NASA Astrophysics Data System (ADS)

    Goel, Satyender; Masunov, Artëm E.

    2008-12-01

    We investigate gas-phase neutral and cationic hydrides formed by 3d transition metals from Sc to Cu with density functional theory (DFT) methods. The performance of two exchange-correlation functionals, Boese-Martin for kinetics (BMK) and Tao-Perdew-Staroverov-Scuseria (TPSS), in predicting bond lengths and energetics, electronic structures, dipole moments, and ionization potentials is evaluated in comparison with available experimental data. To ensure a unique self-consistent field (SCF) solution, we use stability analysis, Fermi smearing, and continuity analysis of the potential energy curves. Broken-symmetry approach was adapted in order to get the qualitatively correct description of the bond dissociation. We found that on average BMK predicted values of dissociation energies and ionization potentials are closer to experiment than those obtained with high level wave function theory methods. This agreement deteriorates quickly when the fraction of the Hartree-Fock exchange in DFT functional is decreased. Natural bond orbital (NBO) population analysis was used to describe the details of chemical bonding in the systems studied. The multireference character in the wave function description of the hydrides is reproduced in broken-symmetry DFT description, as evidenced by NBO analysis. We also propose a new scheme to correct for spin contamination arising in broken-symmetry DFT approach. Unlike conventional schemes, our spin correction is introduced for each spin-polarized electron pair individually and therefore is expected to yield more accurate energy values. We derive an expression to extract the energy of the pure singlet state from the energy of the broken-symmetry DFT description of the low spin state and the energies of the high spin states (pentuplet and two spin-contaminated triplets in the case of two spin-polarized electron pairs). The high spin states are build with canonical natural orbitals and do not require SCF convergence.

  12. Core-exciton absorption in the F K absorption spectra of 3d transition-metal fluorides

    SciTech Connect

    Nakai, S.; Kawata, A.; Ohashi, M.; Kitamura, M.; Sugiura, C.; Mitsuishi, T.; Maezawa, H.

    1988-06-15

    Near-edge structure in the F K absorption spectra of 3d transition-metal fluorides, MnF/sub 2/, FeF/sub 2/, CoF/sub 2/, NiF/sub 2/, CuF/sub 2/, and ZnF/sub 2/, are measured. The shoulder structures or weak peaks located at the absorption threshold are observed. The origin of these peaks is attributed to the core-exciton absorption. This core-exciton absorption is accompanied by the transition from the 1s orbitals of fluorides to the 3d orbitals of the metal ion which hybridized with the anion 2p orbitals. Chemical shifts of the first peak are clearly observed and discussed in terms of the ionization potentials of the metal ions. It is found that the F K absorption spectra of the 3d transition-metal fluorides are quite similar to the Cl K absorption spectra of the 3d transition-metal chlorides.

  13. Transition to Turbulence and Effect of Initial Conditions on 3D Compressible Mixing in Planar Blast-wave-driven Systems

    SciTech Connect

    Miles, A R; Edwards, M J; Greenough, J A

    2004-11-08

    Perturbations on an interface driven by a strong blast wave grow in time due to a combination of Rayleigh-Taylor, Richtmyer-Meshkov, and decompression effects. In this paper, results from three-dimensional numerical simulations of such a system under drive conditions to be attainable on the National Ignition Facility [E. M. Campbell, Laser Part. Beams, 9(2), 209 (1991)] are presented. Using the multi-physics, adaptive mesh refinement, higher order Godunov Eulerian hydrocode, Raptor [L. H. Howell and J.A. Greenough, J. Comp. Phys. 184, 53 (2003)], the late nonlinear instability evolution, including transition to turbulence, is considered for various multimode perturbation spectra. The 3D post-transition state differs from the 2D result, but the process of transition proceeds similarly in both 2D and 3D. The turbulent mixing transition results in a reduction in the growth rate of the mixing layer relative to its pre-transition value and, in the case of the bubble front, relative to the 2D result. The post-transition spike front velocity is approximately the same in 2D and 3D. Implications for hydrodynamic mixing in core-collapse supernova are discussed.

  14. A 2D/3D hybrid integral imaging display by using fast switchable hexagonal liquid crystal lens array

    NASA Astrophysics Data System (ADS)

    Lee, Hsin-Hsueh; Huang, Ping-Ju; Wu, Jui-Yi; Hsieh, Po-Yuan; Huang, Yi-Pai

    2017-05-01

    The paper proposes a new display which could switch 2D and 3D images on a monitor, and we call it as Hybrid Display. In 3D display technologies, the reduction of image resolution is still an important issue. The more angle information offer to the observer, the less spatial resolution would offer to image resolution because of the fixed panel resolution. Take it for example, in the integral photography system, the part of image without depth, like background, will reduce its resolution by transform from 2D to 3D image. Therefore, we proposed a method by using liquid crystal component to quickly switch the 2D image and 3D image. Meanwhile, the 2D image is set as a background to compensate the resolution.. In the experiment, hexagonal liquid crystal lens array would be used to take the place of fixed lens array. Moreover, in order to increase lens power of the hexagonal LC lens array, we applied high resistance (Hi-R) layer structure on the electrode. Hi-R layer would make the gradient electric field and affect the lens profile. Also, we use panel with 801 PPI to display the integral image in our system. Hence, the consequence of full resolution 2D background with the 3D depth object forms the Hybrid Display.

  15. Investigation of dermal toxicity of ionic liquids in monolayer-cultured skin cells and 3D reconstructed human skin models.

    PubMed

    Hwang, Jee-Hyun; Park, Hyeonji; Choi, Dal Woong; Nam, Ki Taek; Lim, Kyung-Min

    2017-09-25

    Ionic liquids have gained increasing attention in the chemical industry as potential green substitutes for traditional solvents. However, little is known about toxicity of ionic liquids on the skin, a major exposure portal to toxic substances. Here, we evaluated dermal toxicity of ionic liquids using human keratinocyte and fibroblast cell line, 3D reconstructed human epidermis, and full-thickness model to investigate underlying mechanisms. Cytotoxicity of ionic liquids was evaluated for representative anions, [TFSI], [PF6], [BF4], and [DCA], as well as for cations, [EMIM], [BMPY], [TBA] and [Zn], in human keratinocyte cell line, HaCaT, and human dermal fibroblasts. In our results, significant cytotoxicity was induced by ionic liquids with [TFSI] in both cell lines. Notably, cytotoxicity of [TFSI] containing ionic liquids was comparable to xylene, a toxic conventional organic solvent. Fluorescent and flow cytometric analysis revealed that [TFSI]-exposed cells underwent necrotic cell death. Reactive oxygen species (ROS) was increased while the amount of glutathione was decreased by [TFSI] in dose-dependent manner, which was reversed by antioxidant, N-acetylcysteine. In 3D reconstructed human epidermis and full-thickness model, a single application of [TFSI] induced toxicity although it was minimal and largely limited to epidermal layer. Collectively, these results demonstrated potential dermal toxicity of ionic liquids. Copyright © 2017. Published by Elsevier Ltd.

  16. Electron impact excitation of Fe-peak elements: forbidden transitions in the 3d5 manifold of Fe IV

    NASA Astrophysics Data System (ADS)

    McLaughlin, B. M.; Hibbert, A.; Scott, M. P.; Noble, C. J.; Burke, V. M.; Burke, P. G.

    2005-06-01

    Electron-impact excitation collision strengths of the Fe-peak element Fe IV are calculated in the close-coupling approximation using the R-matrix suite of codes PRMAT designed for parallel processors. One hundred and eight LS-coupled states arising from the 3d5, 3d44s and 3d44p configurations of Fe IV, are retained in the present calculations. Detailed multi-configuration interaction target wavefunctions are used with the aid of 3p2 → 3d2 electron promotions and a \\rm 4\\overline{d} correlation orbital in the present calculations. Effective collision strengths for optically forbidden transitions, which are extremely important in the analysis of lines in the Fe IV spectra, are obtained by averaging the electron collision strengths for a wide range of incident electron energies, over a Maxwellian distribution of velocities. Results are presented for electron temperatures (Te in Kelvin) in the range 3.3 <= Log Te<= 6.0 applicable to many laboratory and astrophysical plasmas for transitions within the 3d5 manifold. The present results compared to previous investigations provide improved results for important lines in the Fe IV spectrum.

  17. The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry

    NASA Astrophysics Data System (ADS)

    Furche, Filipp; Perdew, John P.

    2006-01-01

    We investigate the performance of contemporary semilocal and hybrid density functionals for bond energetics, structures, dipole moments, and harmonic frequencies of 3d transition-metal (TM) compounds by comparison with gas-phase experiments. Special attention is given to the nonempirical metageneralized gradient approximation (meta-GGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) [Phys. Rev. Lett. 91, 146401 (2003)], which has been implemented in TURBOMOLE for the present work. Trends and error patterns for classes of homologous compounds are analyzed, including dimers, monohydrides, mononitrides, monoxides, monofluorides, polyatomic oxides and halogenides, carbonyls, and complexes with organic π ligands such as benzene and cyclopentadienyl. Weakly bound systems such as Ca2, Mn2, and Zn2 are discussed. We propose a reference set of reaction energies for benchmark purposes. Our all-electron results with quadruple zeta valence basis sets validate semilocal density-functional theory as the workhorse of computational TM chemistry. Typical errors in bond energies are substantially larger than in (organic) main group chemistry, however. The Becke-Perdew'86 [Phys. Rev. A 38, 3098 (1988); Phys. Rev. B 33, 8822 (1986)] GGA and the TPSS meta-GGA have the best price/performance ratio, while the TPSS hybrid functional achieves a slightly lower mean absolute error in bond energies. The popular Becke three-parameter hybrid B3LYP underbinds significantly and tends to overestimate bond distances; we give a possible explanation for this. We further show that hybrid mixing does not reduce the width of the error distribution on our reference set. The error of a functional for the s-d transfer energy of a TM atom does not predict its error for TM bond energies and bond lengths. For semilocal functionals, self-interaction error in one- and three-electron bonds appears to be a major source of error in TM reaction energies. Nevertheless, TPSS predicts the correct ground

  18. Ground-based Transit Observation of the Habitable-zone Super-Earth K2-3d

    NASA Astrophysics Data System (ADS)

    Fukui, Akihiko; Livingston, John; Narita, Norio; Hirano, Teruyuki; Onitsuka, Masahiro; Ryu, Tsuguru; Kusakabe, Nobuhiko

    2016-12-01

    We report the first ground-based transit observation of K2-3d, a 1.5 R ⊕ planet supposedly within the habitable zone around a bright M-dwarf host star, using the Okayama 188 cm telescope and the multi(grz)-band imager MuSCAT. Although the depth of the transit (0.7 mmag) is smaller than the photometric precisions (1.2, 0.9, and 1.2 mmag per 60 s for the g, r, and z bands, respectively), we marginally but consistently identify the transit signal in all three bands, by taking advantage of the transit parameters from K2, and by introducing a novel technique that leverages multi-band information to reduce the systematics caused by second-order extinction. We also revisit previously analyzed Spitzer transit observations of K2-3d to investigate the possibility of systematic offsets in transit timing, and find that all the timing data can be explained well by a linear ephemeris. We revise the orbital period of K2-3d to be 44.55612 ± 0.00021 days, which corrects the predicted transit times for 2019, i.e., the era of the James Webb Space Telescope, by ∼80 minutes. Our observation demonstrates that (1) even ground-based, 2 m class telescopes can play an important role in refining the transit ephemeris of small-sized, long-period planets, and (2) a multi-band imager is useful to reduce the systematics of atmospheric origin, in particular for bluer bands and for observations conducted at low-altitude observatories.

  19. Dynamic particle accumulation structure (PAS) in half-zone liquid bridge Reconstruction of particle motion by 3-D PTV

    NASA Astrophysics Data System (ADS)

    Ueno, I.; Abe, Y.; Noguchi, K.; Kawamura, H.

    Three-dimensional (3-D) velocity field reconstruction of oscillatory thermocapillary convections in a half-zone liquid bridge with a radius of O (1 mm) was carried out by applying 3-D particle tracking velocimetry (PTV). Simultaneous observation of the particles suspended in the bridge by two CCD cameras was carried out by placing a small cubic beam splitter above a transparent top rod. The reconstruction of the 3-D trajectories and the velocity fields of the particles in the several types of oscillatory-flow regimes were conducted successfully for sufficiently long period without losing particle tracking. With this application the present authors conducted a series of experiments focusing upon the collapse and re-formation process of the PAS by mechanically disturbing fully developed PAS.

  20. Repumping of ultracold strontium atoms using the ^3P2 - ^3D2 transition

    NASA Astrophysics Data System (ADS)

    Mickelson, P. G.; Martinez de Escobar, Y. N.; Traverso, A. J.; Killian, T. C.

    2008-05-01

    We discuss recent experiments involving ultracold strontium. Using a commercially-available 3 micron laser, we repump atoms out of the ^3P2 level via the ^3D2 state and gain almost a factor of 10 in the number of atoms in our system. This increase in the signal-to-noise ratio enables improved spectroscopy of strontium in our optical trap.

  1. Epithelial-to-mesenchymal transition in pancreatic ductal adenocarcinoma: Characterization in a 3D-cell culture model

    PubMed Central

    Gagliano, Nicoletta; Celesti, Giuseppe; Tacchini, Lorenza; Pluchino, Stefano; Sforza, Chiarella; Rasile, Marco; Valerio, Vincenza; Laghi, Luigi; Conte, Vincenzo; Procacci, Patrizia

    2016-01-01

    AIM: To analyze the effect of three-dimensional (3D)-arrangement on the expression of epithelial-to-mesenchymal transition markers in pancreatic adenocarcinoma (PDAC) cells. METHODS: HPAF-II, HPAC, and PL45 PDAC cells were cultured in either 2D-monolayers or 3D-spheroids. Ultrastructure was analyzed by transmission electron microscopy. The expression of E-cadherin, β-catenin, N-cadherin, collagen type I (COL-I), vimentin, α-smooth muscle actin (αSMA), and podoplanin was assayed by confocal microscopy in cells cultured on 12-mm diameter round coverslips and in 3D-spheroids. Gene expression for E-cadherin, Snail, Slug, Twist, Zeb1, and Zeb2 was quantified by real-time PCR. E-cadherin protein level and its electrophoretic pattern were studied by Western blot in cell lysates obtained from cells grown in 2D-monolayers and 3D-spheroids. RESULTS: The E-cadherin/β-catenin complex was expressed in a similar way in plasma membrane cell boundaries in both 2D-monolayers and 3D-spheroids. E-cadherin increased in lysates obtained from 3D-spheroids, while cleavage fragments were more evident in 2D-monolayers. N-cadherin expression was observed in very few PDAC cells grown in 2D-monolayers, but was more evident in 3D-spheroids. Some cells expressing COL-I were observed in 3D-spheroids. Podoplanin, expressed in collectively migrating cells, and αSMA were similarly expressed in both experimental conditions. The concomitant maintenance of the E-cadherin/β-catenin complex at cell boundaries supports the hypothesis of a collective migration for these cells, which is consistent with podoplanin expression. CONCLUSION: We show that a 3D-cell culture model could provide deeper insight into understanding the biology of PDAC and allow for the detection of marked differences in the phenotype of PDAC cells grown in 3D-spheroids. PMID:27182158

  2. Epithelial-to-mesenchymal transition in pancreatic ductal adenocarcinoma: Characterization in a 3D-cell culture model.

    PubMed

    Gagliano, Nicoletta; Celesti, Giuseppe; Tacchini, Lorenza; Pluchino, Stefano; Sforza, Chiarella; Rasile, Marco; Valerio, Vincenza; Laghi, Luigi; Conte, Vincenzo; Procacci, Patrizia

    2016-05-14

    To analyze the effect of three-dimensional (3D)-arrangement on the expression of epithelial-to-mesenchymal transition markers in pancreatic adenocarcinoma (PDAC) cells. HPAF-II, HPAC, and PL45 PDAC cells were cultured in either 2D-monolayers or 3D-spheroids. Ultrastructure was analyzed by transmission electron microscopy. The expression of E-cadherin, β-catenin, N-cadherin, collagen type I (COL-I), vimentin, α-smooth muscle actin (αSMA), and podoplanin was assayed by confocal microscopy in cells cultured on 12-mm diameter round coverslips and in 3D-spheroids. Gene expression for E-cadherin, Snail, Slug, Twist, Zeb1, and Zeb2 was quantified by real-time PCR. E-cadherin protein level and its electrophoretic pattern were studied by Western blot in cell lysates obtained from cells grown in 2D-monolayers and 3D-spheroids. The E-cadherin/β-catenin complex was expressed in a similar way in plasma membrane cell boundaries in both 2D-monolayers and 3D-spheroids. E-cadherin increased in lysates obtained from 3D-spheroids, while cleavage fragments were more evident in 2D-monolayers. N-cadherin expression was observed in very few PDAC cells grown in 2D-monolayers, but was more evident in 3D-spheroids. Some cells expressing COL-I were observed in 3D-spheroids. Podoplanin, expressed in collectively migrating cells, and αSMA were similarly expressed in both experimental conditions. The concomitant maintenance of the E-cadherin/β-catenin complex at cell boundaries supports the hypothesis of a collective migration for these cells, which is consistent with podoplanin expression. We show that a 3D-cell culture model could provide deeper insight into understanding the biology of PDAC and allow for the detection of marked differences in the phenotype of PDAC cells grown in 3D-spheroids.

  3. Atomic-layer alignment tuning for giant perpendicular magnetocrystalline anisotropy of 3d transition-metal thin films.

    PubMed

    Hotta, K; Nakamura, K; Akiyama, T; Ito, T; Oguchi, T; Freeman, A J

    2013-06-28

    The magnetocrystalline anisotropy (MA) of Fe-based transition-metal thin films, consisting of only magnetic 3d elements, was systematically investigated from full-potential linearized augmented plane-wave calculations. The results predict that giant MA with a perpendicular magnetic easy axis (PMA) can be achieved by tuning the atomic-layer alignments in an Fe-Ni thin film. This giant PMA arises from the spin-orbit coupling interaction between occupied and unoccupied Ni dx2-y2,xy bands crossing the Fermi level. A promising 3d transition-metal thin film for the MgO-based magnetic tunnel junctions with the giant PMA was, thus, demonstrated.

  4. 3D microband boundary alignments and transitions in a cold rolled commercial purity aluminum alloy

    SciTech Connect

    George, C.; Soe, B.; King, K.; Quadir, M.Z.; Ferry, M.; Bassman, L.

    2013-05-15

    In the study of microband formation during plastic deformation of face centered cubic metals and alloys, two theories have been proposed regarding the orientations of their boundaries: (i) they are aligned parallel to crystallographic planes associated with dislocation glide (i.e. (111) planes in FCC metals), or (ii) they are aligned in accordance with the macroscopic stress state generated during deformation. In this study, high resolution 3D electron backscatter diffraction (3D EBSD) was used to investigate the morphology and crystallographic nature of microband boundaries within a 19 × 9 × 8.6 μm volume of a deformed grain in commercial purity aluminum cold rolled to 22% reduction. It was found that microband boundaries correspond to both theories of orientation. Additionally, a single surface may contain both crystallographic and non-crystallographic alignments. Misorientations across boundaries in the regions of microband triple junctions have been identified for both boundary alignments. - Highlights: ► Reconstruction of a 3D volume of crystallographic orientations from EBSD data ► Subgrain features accurately reconstructed using specially designed strategies. ► Microband boundaries contain crystallographic and non-crystallographic alignments. ► Boundaries form by crystallographic process but rotate to non-crystallographic.

  5. Liquid-Liquid Phase Transition and Glass Transition in a Monoatomic Model System

    PubMed Central

    Xu, Limei; Buldyrev, Sergey V.; Giovambattista, Nicolas; Stanley, H. Eugene

    2010-01-01

    We review our recent study on the polyamorphism of the liquid and glass states in a monatomic system, a two-scale spherical-symmetric Jagla model with both attractive and repulsive interactions. This potential with a parametrization for which crystallization can be avoided and both the glass transition and the liquid-liquid phase transition are clearly separated, displays water-like anomalies as well as polyamorphism in both liquid and glassy states, providing a unique opportunity to study the interplay between the liquid-liquid phase transition and the glass transition. Our study on a simple model may be useful in understanding recent studies of polyamorphism in metallic glasses. PMID:21614201

  6. Three-dimensional (3D) evaluation of liquid distribution in shake flask using an optical fluorescence technique.

    PubMed

    Azizan, Amizon; Büchs, Jochen

    2017-01-01

    Biotechnological development in shake flask necessitates vital engineering parameters e.g. volumetric power input, mixing time, gas liquid mass transfer coefficient, hydromechanical stress and effective shear rate. Determination and optimization of these parameters through experiments are labor-intensive and time-consuming. Computational Fluid Dynamics (CFD) provides the ability to predict and validate these parameters in bioprocess engineering. This work provides ample experimental data which are easily accessible for future validations to represent the hydrodynamics of the fluid flow in the shake flask. A non-invasive measuring technique using an optical fluorescence method was developed for shake flasks containing a fluorescent solution with a waterlike viscosity at varying filling volume (VL = 15 to 40 mL) and shaking frequency (n = 150 to 450 rpm) at a constant shaking diameter (do = 25 mm). The method detected the leading edge (LB) and tail of the rotating bulk liquid (TB) relative to the direction of the centrifugal acceleration at varying circumferential heights from the base of the shake flask. The determined LB and TB points were translated into three-dimensional (3D) circumferential liquid distribution plots. The maximum liquid height (Hmax) of the bulk liquid increased with increasing filling volume and shaking frequency of the shaking flask, as expected. The toroidal shapes of LB and TB are clearly asymmetrical and the measured TB differed by the elongation of the liquid particularly towards the torus part of the shake flask. The 3D liquid distribution data collected at varying filling volume and shaking frequency, comprising of LB and TB values relative to the direction of the centrifugal acceleration are essential for validating future numerical solutions using CFD to predict vital engineering parameters in shake flask.

  7. Liquid-liquid phase transition in supercooled silicon.

    PubMed

    Sastry, Srikanth; Austen Angell, C

    2003-11-01

    Silicon in its liquid and amorphous forms occupies a unique position among amorphous materials. Obviously important in its own right, the amorphous form is structurally close to the group of 4-4, 3-5 and 2-6 amorphous semiconductors that have been found to have interesting pressure-induced semiconductor-to-metal phase transitions. On the other hand, its liquid form has much in common, thermodynamically, with water and other 'tetrahedral network' liquids that show density maxima. Proper study of the 'liquid-amorphous transition', documented for non-crystalline silicon by both experimental and computer simulation studies, may therefore also shed light on phase behaviour in these related materials. Here, we provide detailed and unambiguous simulation evidence that the transition in supercooled liquid silicon, in the Stillinger-Weber potential, is thermodynamically of first order and indeed occurs between two liquid states, as originally predicted by Aptekar. In addition we present evidence to support the relevance of spinodal divergences near such a transition, and the prediction that the transition marks a change in the liquid dynamic character from that of a fragile liquid to that of a strong liquid.

  8. A 3D Optical Surface Profilometer Using a Dual-Frequency Liquid Crystal-Based Dynamic Fringe Pattern Generator

    PubMed Central

    Joo, Kyung-Il; Kim, Mugeon; Park, Min-Kyu; Park, Heewon; Kim, Byeonggon; Hahn, JoonKu; Kim, Hak-Rin

    2016-01-01

    We propose a liquid crystal (LC)-based 3D optical surface profilometer that can utilize multiple fringe patterns to extract an enhanced 3D surface depth profile. To avoid the optical phase ambiguity and enhance the 3D depth extraction, 16 interference patterns were generated by the LC-based dynamic fringe pattern generator (DFPG) using four-step phase shifting and four-step spatial frequency varying schemes. The DFPG had one common slit with an electrically controllable birefringence (ECB) LC mode and four switching slits with a twisted nematic LC mode. The spatial frequency of the projected fringe pattern could be controlled by selecting one of the switching slits. In addition, moving fringe patterns were obtainable by applying voltages to the ECB LC layer, which varied the phase difference between the common and the selected switching slits. Notably, the DFPG switching time required to project 16 fringe patterns was minimized by utilizing the dual-frequency modulation of the driving waveform to switch the LC layers. We calculated the phase modulation of the DFPG and reconstructed the depth profile of 3D objects using a discrete Fourier transform method and geometric optical parameters. PMID:27801812

  9. The reversibility and first-order nature of liquid-liquid transition in a molecular liquid

    NASA Astrophysics Data System (ADS)

    Kobayashi, Mika; Tanaka, Hajime

    2016-11-01

    Liquid-liquid transition is an intriguing phenomenon in which a liquid transforms into another liquid via the first-order transition. For molecular liquids, however, it always takes place in a supercooled liquid state metastable against crystallization, which has led to a number of serious debates concerning its origin: liquid-liquid transition versus unusual nano-crystal formation. Thus, there have so far been no single example free from such debates, to the best of our knowledge. Here we show experimental evidence that the transition is truly liquid-liquid transition and not nano-crystallization for a molecular liquid, triphenyl phosphite. We kinetically isolate the reverse liquid-liquid transition from glass transition and crystallization with a high heating rate of flash differential scanning calorimetry, and prove the reversibility and first-order nature of liquid-liquid transition. Our finding not only deepens our physical understanding of liquid-liquid transition but may also initiate a phase of its research from both fundamental and applications viewpoints.

  10. Communication: DFT treatment of strong correlation in 3d transition-metal diatomics

    NASA Astrophysics Data System (ADS)

    Johnson, Erin R.; Becke, Axel D.

    2017-06-01

    Bonds between, and to, transition-metal atoms often involve strong electron correlation which cannot be handled by conventional density-functional-theory approximations. The recent "B13" functional of Becke [J. Chem. Phys. 138, 074109 (2013) and J. Chem. Phys. 138, 161101 (2013)] models dynamic, static, and strong correlation in an exact-exchange-based framework. We test B13 on bond energies of transition-metal diatomics in this work, with promising results.

  11. Observation of 2p3d(1Po)→1s3d(1De) radiative transition in He-like Si, S, and Cl ions.

    PubMed

    Kasthurirangan, S; Saha, J K; Agnihotri, A N; Bhattacharyya, S; Misra, D; Kumar, A; Mukherjee, P K; Santos, J P; Costa, A M; Indelicato, P; Mukherjee, T K; Tribedi, L C

    2013-12-13

    We present an experimental determination of the 2p3d(1Po)→1s3d(1De) x-ray line emitted from He-like Si, S, and Cl projectile ions, excited in collisions with thin carbon foils, using a high-resolution bent-crystal spectrometer. A good agreement between the observation and state-of-the-art relativistic calculations using the multiconfiguration Dirac-Fock formalism including the Breit interaction and QED effects implies the dominance of fluorescent decay over the autoionization process for the 2p3d(^{1}P^{o}) state of He-like heavy ions. This is the first observation of the fluorescence-active doubly excited states in He-like Si, S, and Cl ions.

  12. The accuracy of a 2D and 3D dendritic tip scaling parameter in predicting the columnar to equiaxed transition (CET)

    NASA Astrophysics Data System (ADS)

    Seredyński, M.; Rebow, M.; Banaszek, J.

    2016-09-01

    The dendrite tip kinetics model accuracy relies on the reliability of the stability constant used, which is usually experimentally determined for 3D situations and applied to 2D models. The paper reports authors' attempts to cure the situation by deriving 2D dendritic tip scaling parameter for aluminium-based alloy: Al-4wt%Cu. The obtained parameter is then incorporated into the KGT dendritic growth model in order to compare it with the original 3D KGT counterpart and to derive two-dimensional and three-dimensional versions of the modified Hunt's analytical model for the columnar-to-equiaxed transition (CET). The conclusions drawn from the above analysis are further confirmed through numerical calculations of the two cases of Al-4wt%Cu metallic alloy solidification using the front tracking technique. Results, including the porous zone-under-cooled liquid front position, the calculated solutal under-cooling and a new predictor of the relative tendency to form an equiaxed zone, are shown, compared and discussed two numerical cases. The necessity to calculate sufficiently precise values of the tip scaling parameter in 2D and 3D is stressed.

  13. An Air-Liquid Interface Culture System for 3D Organoid Culture of Diverse Primary Gastrointestinal Tissues.

    PubMed

    Li, Xingnan; Ootani, Akifumi; Kuo, Calvin

    2016-01-01

    Conventional in vitro analysis of gastrointestinal epithelium usually relies on two-dimensional (2D) culture of epithelial cell lines as monolayer on impermeable surfaces. However, the lack of context of differentiation and tissue architecture in 2D culture can hinder the faithful recapitulation of the phenotypic and morphological characteristics of native epithelium. Here, we describe a robust long-term three-dimensional (3D) culture methodology for gastrointestinal culture, which incorporates both epithelial and mesenchymal/stromal components into a collagen-based air-liquid interface 3D culture system. This system allows vigorously expansion of primary gastrointestinal epithelium for over 60 days as organoids with both proliferation and multilineage differentiation, indicating successful long-term intestinal culture within a microenvironment accurately recapitulating the stem cell niche.

  14. Numerical investigation of magneto-nanoparticles for unsteady 3D generalized Newtonian liquid flow

    NASA Astrophysics Data System (ADS)

    Ahmad, Latif; Khan, Masood; Khan, Waqar Azeem

    2017-09-01

    The impact of Buongiorno's model in flow of a 3D unsteady Sisko fluid is discussed in the presence of zero mass nanoparticles flux conditions. The 3D unsteady Sisko fluid equations are first simplified through classical boundary layer approximations and then non-dimensionalized by employing the suitable transformations. The numerical solutions for the resulting flow, heat and mass transfer have been computed by utilizing the two different numerical techniques, namely the bvp4c function in Matlab and the shooting technique with the Runge-Kutta Fehlberg and Newton-Raphson methods. The results of the numerical computations are described in terms of the temperature and concentration plots. The distinct behaviors of nanoliquid velocity, temperature and concentration distributions for shear-thinning and shear-thickening are reported. It is perceived from the results that the effect of Brownian motion becomes negligible for the newly suggested revised relation. To see the validity of the numerical computations, we compare the results of the numerical techniques bvp4c with an efficient numerical method, namely the shooting technique and the RK45 Fehlberg method and perceived an excellent correlation between these methods.

  15. Adsorption of 3d, 4d, and 5d transition metal atoms on β 12—Borophene

    NASA Astrophysics Data System (ADS)

    Alvarez-Quiceno, J. C.; Schleder, G. R.; Marinho, E., Jr.; Fazzio, A.

    2017-08-01

    We perform an ab initio study of the electronic structure and magnetic properties of 3d, 4d and 5d transition metals (TM) adsorbed on freestanding and Ag(1 1 1)-supported {β12} -borophene. The stability of TM adsorption is high for all atoms and increases with the period. For the 3d TM adsorption we observed strong exchange effects. The Ag(1 1 1)-surface induced small effects on the calculated properties. Studying the magnetic interaction between TMs, VIB atoms showed direct exchange, while VIIB and Fe showed 2p(B)-mediated indirect exchange. In the ultimate case of a one-dimensional TM array, Ru and Os also show direct exchange effects.

  16. Spectroscopic Investigation of the Odd-Parity 3 d 2 D → nf 2 F Transitions of Neutral Sodium

    NASA Astrophysics Data System (ADS)

    Nadeem, A.; Shah, M.; Shahzada, S.; Ahmed, M.; Haq, S. U.

    2015-11-01

    We report new experimental data on term energies and effective quantum numbers of the odd parity Rydberg states of sodium in the 40687-41408 cm-1 energy range. The experiment was performed using a two-color scheme of three-photon laser excitation in conjunction with a thermionic diode ion detector. The new observation includes much extended nf 2 F (12 ≤ n ≤ 51) series excited from the 3 d 2 D intermediate state. In addition, oscillator strengths of the 3 d 2 D → nf 2 F (16 ≤ n ≤ 45) Rydberg transitions have been determined and a complete picture is presented from n = 4-45 incorporating the present work and earlier computed results.

  17. Comparison of 3D Classical Trajectory and Transition-State Theory Reaction Cross Sections

    DOE R&D Accomplishments Database

    Koeppl, G. W.; Karplus, Martin

    1970-10-01

    Although there is excellent agreement for a system such as H+H{sub 2} --> H{sub 2}+H, in which both the potential and the particle masses are symmetric, significant deviations occur for more asymmetric reactions. A detailed analysis show that the calculated differences are from the violation of two assumptions of transition-state theory.

  18. The interaction of thermocapillary perturbations with 3D waves in a heated falling liquid film

    NASA Astrophysics Data System (ADS)

    Chinnov, E. A.

    2012-08-01

    The evolution of three-dimensional (3D) waves into thermocapillary-wave structures in a locally heated water film flowing down a vertical plate has been experimentally studied. The interaction of hydrodynamic perturbations with thermocapillary instabilities was monitored using a high-speed high-resolution IR imager. The existence of thermocapillary structures has been observed for the first time at high Reynolds numbers (Re = 150) in regime A, which is characterized by high temperature gradients on the film surface and a definite value of the "most dangerous" wavelength of instability that arises when the heat flux density exceeds a certain threshold. It is established that structures periodically appear in which the distance between temperature maxima is much shorter than that observed before. As the heat flux density is increased, the thermal entry length exhibits a sharp drop when thermocapillary instabilities arise in the vicinity of the upper edge of the heater.

  19. Transition from Paris dosimetry system to 3D image-guided planning in interstitial breast brachytherapy

    PubMed Central

    Wronczewska, Anna; Kabacińska, Renata; Makarewicz, Roman

    2015-01-01

    Purpose The purpose of this study is to evaluate our first experience with 3D image-guided breast brachytherapy and to compare dose distribution parameters between Paris dosimetry system (PDS) and image-based plans. Material and methods First 49 breast cancer patients treated with 3D high-dose-rate interstitial brachytherapy as a boost were selected for the study. Every patient underwent computed tomography, and the planning target volume (PTV) and organs at risk (OAR) were outlined. Two treatment plans were created for every patient. First, based on a Paris dosimetry system (PDS), and the second one, imaged-based plan with graphical optimization (OPT). The reference isodose in PDS implants was 85%, whereas in OPT plans the isodose was chosen to obtain proper target coverage. Dose and volume parameters (D90, D100, V90, V100), doses at OARs, total reference air kerma (TRAK), and quality assurance parameters: dose nonuniformity ratio (DNR), dose homogeneity index (DHI), and conformity index (COIN) were used for a comparison of both plans. Results The mean number of catheters was 7 but the mean for 20 first patients was 5 and almost 9 for the next 29 patients. The mean value of prescribed isodose for OPT plans was 73%. The mean D90 was 88.2% and 105.8%, the D100 was 59.8% and 75.7%, the VPTV90 was 88.6% and 98.1%, the VPTV100 was 79.9% and 98.9%, and the TRAK was 0.00375 Gym–1 and 0.00439 Gym–1 for the PDS and OPT plans, respectively. The mean DNR was 0.29 and 0.42, the DHI was 0.71 and 0.58, and the COIN was 0.68 and 0.76, respectively. Conclusions The target coverage in image-guided plans (OPT) was significantly higher than in PDS plans but the dose homogeneity was worse. Also, the value of TRAK increased because of change of prescribing isodose. The learning curve slightly affected our results. PMID:26816505

  20. Development of a cryo-FIB technique for the 3D structural characterization of liquid samples

    NASA Astrophysics Data System (ADS)

    Tsuchiya, M.; Iwahori, T.; Morikawa, A.; Sato, T.; Nagakubo, Y.

    2015-10-01

    The observation of three-dimensional distributions in some liquids or colloids is important, for example in cosmetics, functional paints and a catalyst. Furthermore, there is increasing demand to microscopically investigate the structures inside a liquid colloid, such as the interface of a dispersoid and dispersant. In order to meet these requirements, we have developed a cryo-transfer holder which is fully compatible between FIB and TEM/STEM. The cross section of frozen emulsions and a thin film sample were made by FIB-SEM (NB5000). As a result, the dispersion state of a dispersoid was observed by sequential FIB and SEM. Furthermore a 100nm thick sample was made by FIB and observed by 200 kV STEM (HD- 2700). The dispersoid (TiO2 and Fe2O3) morphology and distribution were shown at nanometer level.

  1. Liquid-Liquid phase transition in a single component system

    NASA Astrophysics Data System (ADS)

    Franzese, Giancarlo; Skibinsky, Anna; Buldyrev, Sergey; Stanley, H. Eugene

    2001-06-01

    Recent experimental results indicate that phosphorus, a single-component system, can have a high-density liquid (HDL) and a low-density liquid (LDL) phase. A first-order LDL-HDL transition line ending in a critical point is consistent with experimental data and Molecular Dynamics (MD) simulations for a variety of single-component systems such as water, silica and carbon, but a coherent and general interpretation of the LDL-HDL transition is lacking. By means of MD, we show that the LDL-HDL transition can be directly related to an interaction potential with an attractive part and with not one but `two' preferred short-range repulsive distances. This kind of interaction is common to other single-component materials in the liquid state, in particular liquid metals. For the fisrt time, we show that the LDL-HDL transition can occur in systems with no density anomaly, opening an experimental challenge to uncover a liquid-liquid transition in systems like liquid metals, regardless of the presence of the density anomaly.

  2. Can symmetry transitions of complex fields enable 3-d control of fluid vorticity?

    SciTech Connect

    Martin, James E.; Solis, Kyle Jameson

    2015-08-01

    Methods of inducing vigorous noncontact fluid flow are important to technologies involving heat and mass transfer and fluid mixing, since they eliminate the need for moving parts, pipes and seals, all of which compromise system reliability. Unfortunately, traditional noncontact flow methods are few, and have limitations of their own. We have discovered two classes of fields that can induce fluid vorticity without requiring either gravity or a thermal gradient. The first class we call Symmetry-Breaking Rational Fields. These are triaxial fields comprised of three orthogonal components, two ac and one dc. The second class is Rational Triad Fields, which differ in that all three components are alternating. In this report we quantify the induced vorticity for a wide variety of fields and consider symmetry transitions between these field types. These transitions give rise to orbiting vorticity vectors, a technology for non-contact, non-stationary fluid mixing.

  3. Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene

    NASA Astrophysics Data System (ADS)

    Sahin, H.; Peeters, F. M.

    2013-02-01

    The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale.

  4. Transition from Ignition to Flame Growth under External Radiation in Three Dimensions (TIGER-3D)

    NASA Technical Reports Server (NTRS)

    Kashiwagi, Takashi; Nakamura, Yuji; Olson, Sandra L.; Mell, William

    2004-01-01

    This study focuses on localized ignition by external radiant flux and subsequent flame growth over thin polymeric materials (plastic and paper) in microgravity. Two transition stages were observed. The first transition stage covers the period from the onset of ignition to the formation of stabilized flame near the ignited area. This is followed by the second transition of the flame growth stage from the initial stabilized flame to sustained fire growth away from the ignited area. For the first stage, ignition experiments of thin PMMA sheets were conducted using a CO2 laser as an external source in the 10 s drop tower. The results of front side surface ignition and of backside surface ignition were observed. The effects of imposed flow velocity, sample thickness, and ambient oxygen concentration on ignition are obtained. Numerical study was conducted to investigate to understand and predict ignition behavior observed in the experiments. For the second stage, numerical study is being conducted to describe the effects of gravity on heat release rate of a PMMA sheet. The gravity level was varied from zero to normal gravity. The preliminary results show that the maximum heat release occurs at around 0.02 g.

  5. Transition from Ignition to Flame Growth under External Radiation in 3D

    NASA Technical Reports Server (NTRS)

    Kashiwagi, Takashi; Nakamura, Yuji; Mell, William E.; Olson, Sandra L.

    2004-01-01

    This study focuses on localized ignition by external radiant flux and subsequent flame growth over thin polymeric materials (plastic and paper) in microgravity. Two transition stages were observed. The first transition stage covers the period from the onset of ignition to the formation of stabilized flame near the ignited area. This is followed by the second transition of the flame growth stage from the initial stabilized flame to sustained fire growth away from the ignited area. For the first stage, ignition experiments of thin PMMA sheets were conducted using a CO2 laser as an external source in the 10 s drop tower. The results of front side surface ignition and of backside surface ignition were observed. The effects of imposed flow velocity, sample thickness, and ambient oxygen concentration on ignition are obtained. Numerical study was conducted to investigate to understand and predict ignition behavior observed in the experiments. For the second stage, numerical study is being conducted to describe the effects of gravity on heat release rate of a PMMA sheet. The gravity level was varied from zero to normal gravity. The preliminary results show that the maximum heat release occurs at around 0.02 g.

  6. Lymphatic endothelium forms integrin-engaging 3D structures during DC transit across inflamed lymphatic vessels.

    PubMed

    Teijeira, Alvaro; Garasa, Saray; Peláez, Rafael; Azpilikueta, Arantza; Ochoa, Carmen; Marré, Diego; Rodrigues, Magda; Alfaro, Carlos; Aubá, Cristina; Valitutti, Salvatore; Melero, Ignacio; Rouzaut, Ana

    2013-09-01

    Dendritic cell (DC) transmigration across the lymphatic endothelium is critical for the initiation and sustenance of immune responses. Under noninflammatory conditions, DC transit across the lymphatic endothelial cell (LEC) has been shown to be integrin independent. In contrast, there is increasing evidence for the participation of integrins and their ligands in DC transit across lymphatic endothelium under inflammation. In this sense, we describe the formation of ICAM-1 (CD54)-enriched three-dimensional structures on LEC/DC contacts, as these DCs adhere to inflamed skin lymphatic vessels and transmigrate into them. In vitro imaging revealed that under inflammation ICAM-1 accumulated on microvilli projections surrounding 60% of adhered DCs. In contrast, these structures were scarcely formed in noninflammatory conditions. Furthermore, ICAM-1-enriched microvilli were important in promoting DC transendothelial migration and DC crawling over the LEC surface. Microvilli formation was dependent on the presence of β-integrins on the DC side and on integrin conformational affinity to ligand. Finally, we observed that LEC microvilli structures appeared in close vicinity of CCL21 depots and that their assembly was partially inhibited by CCL21-neutralizing antibodies. Therefore, under inflammatory conditions, integrin ligands form three-dimensional membrane projections around DCs. These structures offer docking sites for DC transit from the tissue toward the lymphatic vessel lumen.

  7. Research on conflict detection algorithm in 3D visualization environment of urban rail transit line

    NASA Astrophysics Data System (ADS)

    Wang, Li; Xiong, Jing; You, Kuokuo

    2017-03-01

    In this paper, a method of collision detection is introduced, and the theory of three-dimensional modeling of underground buildings and urban rail lines is realized by rapidly extracting the buildings that are in conflict with the track area in the 3D visualization environment. According to the characteristics of the buildings, CSG and B-rep are used to model the buildings based on CSG and B-rep. On the basis of studying the modeling characteristics, this paper proposes to use the AABB level bounding volume method to detect the first conflict and improve the detection efficiency, and then use the triangular rapid intersection detection algorithm to detect the conflict, and finally determine whether the building collides with the track area. Through the algorithm of this paper, we can quickly extract buildings colliding with the influence area of the track line, so as to help the line design, choose the best route and calculate the cost of land acquisition in the three-dimensional visualization environment.

  8. Extended depth-of-focus 3D micro integral imaging display using a bifocal liquid crystal lens.

    PubMed

    Shen, Xin; Wang, Yu-Jen; Chen, Hung-Shan; Xiao, Xiao; Lin, Yi-Hsin; Javidi, Bahram

    2015-02-15

    We present a three dimensional (3D) micro integral imaging display system with extended depth of focus by using a polarized bifocal liquid crystal lens. This lens and other optical components are combined as the relay optical element. The focal length of the relay optical element can be controlled to project an elemental image array in multiple positions with various lenslet image planes, by applying different voltages to the liquid crystal lens. The depth of focus of the proposed system can therefore be extended. The feasibility of our proposed system is experimentally demonstrated. In our experiments, the depth of focus of the display system is extended from 3.82 to 109.43 mm.

  9. Generic mechanism for generating a liquid-liquid phase transition

    NASA Astrophysics Data System (ADS)

    Franzese, Giancarlo; Malescio, Gianpietro; Skibinsky, Anna; Buldyrev, Sergey V.; Stanley, H. Eugene

    2001-02-01

    Recent experimental results indicate that phosphorus-a single-component system-can have a high-density liquid (HDL) and a low-density liquid (LDL) phase. A first-order transition between two liquids of different densities is consistent with experimental data for a variety of materials, including single-component systems such as water, silica and carbon. Molecular dynamics simulations of very specific models for supercooled water, liquid carbon and supercooled silica predict a LDL-HDL critical point, but a coherent and general interpretation of the LDL-HDL transition is lacking. Here we show that the presence of a LDL and a HDL can be directly related to an interaction potential with an attractive part and two characteristic short-range repulsive distances. This kind of interaction is common to other single-component materials in the liquid state (in particular, liquid metals), and such potentials are often used to describe systems that exhibit a density anomaly. However, our results show that the LDL and HDL phases can occur in systems with no density anomaly. Our results therefore present an experimental challenge to uncover a liquid-liquid transition in systems like liquid metals, regardless of the presence of a density anomaly.

  10. 3d-transition metal induced enhancement of molecular hydrogen adsorption on Mg(0001) surface: An Ab-initio study

    NASA Astrophysics Data System (ADS)

    Banerjee, Paramita; Das, G. P.

    2016-05-01

    In our effort to do first principles design of suitable materials for hydrogen storage, we have explored the interaction characteristics of a hydrogen molecule with pure as well as a 3d-transition metal (TM) atom doped Mg(0001) surface using density functional theory (DFT) based approach. Doping of a 3d-TM atom by creating a vacancy on the top most layer of Mg(0001) surface, enhances the molecular hydrogen adsorption efficiency of this surface by ~ 6 times. The TM atom gains some charge from the defected site of the Mg(0001) surface, becomes anionic and adsorbs the hydrogen molecule via Anti Kubas-type interaction. The interaction energy of this H2 molecule, including van der Waals dispersion correction, turns out to be ~ 0.4 eV, which falls in the right energy window between physisorption and chemisorption. On full coverage of this 3d-TM atom doped Mg(0001) surface with hydrogen molecules, the gravimetric density of hydrogen has been estimated to be ~ 5.6 wt %, thereby satisfying the criteria set by the department of energy (DOE) for efficient hydrogen storage.

  11. 3d-transition metal induced enhancement of molecular hydrogen adsorption on Mg(0001) surface: An Ab-initio study

    SciTech Connect

    Banerjee, Paramita Das, G. P.

    2016-05-23

    In our effort to do first principles design of suitable materials for hydrogen storage, we have explored the interaction characteristics of a hydrogen molecule with pure as well as a 3d-transition metal (TM) atom doped Mg(0001) surface using density functional theory (DFT) based approach. Doping of a 3d-TM atom by creating a vacancy on the top most layer of Mg(0001) surface, enhances the molecular hydrogen adsorption efficiency of this surface by ~ 6 times. The TM atom gains some charge from the defected site of the Mg(0001) surface, becomes anionic and adsorbs the hydrogen molecule via Anti Kubas-type interaction. The interaction energy of this H{sub 2} molecule, including van der Waals dispersion correction, turns out to be ~ 0.4 eV, which falls in the right energy window between physisorption and chemisorption. On full coverage of this 3d-TM atom doped Mg(0001) surface with hydrogen molecules, the gravimetric density of hydrogen has been estimated to be ~ 5.6 wt %, thereby satisfying the criteria set by the department of energy (DOE) for efficient hydrogen storage.

  12. Single crystal to single crystal transition in (10, 3)-d framework with pyrazine-2-carboxylate ligand: Synthesis, structures and magnetism

    SciTech Connect

    Yang, Qian; Zhao, Jiong-Peng; Liu, Zhong-Yi

    2012-12-15

    Assembling of pyrazine-2-carboxylate (Pzc) acid with nickel chlorine under solvothermal condition with MeOH as solvent gave a porous complex 1 {l_brace}[Ni(Pzc)ClH{sub 2}O]{center_dot}MeOH{r_brace}{sub n} with 1D channels. In 1 the ligands and metal ions are connected by three of each other and a rare (10,3)-d topology net is gained. The MeOH molecules filled in the 1D channels as guests. It is interesting that 1 undergoes a single-crystal-to-single-crystal transformation to another complex 2 when the guest MeOH molecules in the channels are exchanged by water molecules. Magnetic study indicates anti-ferromagnetic couplings exist in the two complexes and the guest exchange in the complex has little influence on the magnetism. - Graphical abstract: A porous complex 1 with rare (10,3)-d net was gained, and 1 underwent a single-crystal-to-single-crystal transformation to another phase 2. Highlights: Black-Right-Pointing-Pointer New (10,3)-d net was obtained with pyrazine-2-carboxylate ligands as a triangular node. Black-Right-Pointing-Pointer The complex 1 has a 1D channel filled with methanol molecules as guests. Black-Right-Pointing-Pointer 1 could undergo SCSC structural transition to 2 after guests exchanged. Black-Right-Pointing-Pointer Antiferromagnetic interactions were found in 1 and 2.

  13. Linear and nonlinear instability and ligament dynamics in 3D laminar two-layer liquid/liquid flows

    NASA Astrophysics Data System (ADS)

    Ó Náraigh, Lennon; Valluri, Prashant; Scott, David; Bethune, Iain; Spelt, Peter

    2013-11-01

    We consider the linear and nonlinear stability of two-phase density-matched but viscosity contrasted fluids subject to laminar Poiseuille flow in a channel, paying particular attention to the formation of three-dimensional waves. The Orr-Sommerfeld-Squire analysis is used along with DNS of the 3D two-phase Navier-Stokes equations using our newly launched TPLS Solver (http://edin.ac/10cRKzS). For the parameter regimes considered, we demonstrate the existence of two distinct mechanisms whereby 3D waves enter the system, and dominate at late time. There exists a direct route, whereby 3D waves are amplified by the standard linear mechanism; for certain parameter classes, such waves grow at a rate less than but comparable to that of most-dangerous two-dimensional mode. Additionally, there is a weakly nonlinear route, whereby a purely spanwise wave couples to a streamwise mode and grows exponentially. We demonstrate these mechanisms in isolation and in concert. Consideration is also given to the ultimate state of these waves: persistent three-dimensional nonlinear waves are stretched and distorted by the base flow, thereby producing regimes of ligaments, ``sheets,'' or ``interfacial turbulence.'' HECToR RAP/dCSE Project e174, HPC-Europa 2.

  14. Orbital selective Mott transition in 3D and 5F materials

    NASA Astrophysics Data System (ADS)

    Toropova, Antonina

    We study two types of strongly correlated electron systems in the example of the transition oxide CrO2 and actinide series. We found that the physics of both types of materials can be interpreted and discussed using concept of orbital selective Mott transition (OSMT). The theory of OSMT is discussed in framework of the multiorbital Hubbard model applied to the description of t2g orbitals of Cr atoms in chromium dioxide as well as in the framework of a more generalized model for 5f materials containing both Hubbard-like and Anderson-like contributions. The electronic structure, transport, and magnetic properties of selected compounds are investigated by means of Ab Initio calculations. The many body techniques such as LDA+U and dynamical mean field theory (DMFT) have been used in addition to density functional based local density approximation (LDA) method. The half-metallic ferromagnet CrO2 has been shown to demonstrate effectively weakly correlated behavior in ordered state due to big exchange splitting within t2g orbitals. The detailed DMFT study with Quantum Monte Carlo (QMC) impurity solver revealed that in the paramagnetic state this compound was on the edge of a quantum transition. In the case of the actinide series we first demonstrated the choice of basis which optimum for DMFT based calculations. By means of detailed one-electron band structure analysis we showed that hybridization term of 5f-orbitals with conduction electrons must be included in the actinide Hamiltonian due to permanent presence of uncorrelated states at Fermi level. We conclude study of 5f-materials presenting tight-binding parametrization and exploring magnetic characteristics.

  15. A liquid-liquid transition can exist in monatomic transition metals with a positive melting slope

    PubMed Central

    Lee, Byeongchan; Lee, Geun Woo

    2016-01-01

    Liquid-liquid transitions under high pressure are found in many elemental materials, but the transitions are known to be associated with either sp-valent materials or f-valent rare-earth elements, in which the maximum or a negative slope in the melting line is readily suggestive of the transition. Here we find a liquid-liquid transition with a positive melting slope in transition metal Ti from structural, electronic, and thermodynamic studies using ab-initio molecular dynamics calculations, showing diffusion anomaly, but no density anomaly. The origin of the transition in liquid Ti is a pressure-induced increase of local structures containing very short bonds with directionality in electronic configurations. This behavior appears to be characteristic of the early transition metals. In contrast, the late transition metal liquid Ni does not show the L-L transition with pressure. This result suggests that the possibility of the L-L transition decreases from early to late transition metals as electronic structures of late transition metals barely have a Jahn-Teller effect and bond directionality. Our results generalize that a phase transition in disordered materials is found with any valence band regardless of the sign of the melting slope, but related to the symmetry of electronic structures of constituent elements. PMID:27762334

  16. A liquid-liquid transition can exist in monatomic transition metals with a positive melting slope.

    PubMed

    Lee, Byeongchan; Lee, Geun Woo

    2016-10-20

    Liquid-liquid transitions under high pressure are found in many elemental materials, but the transitions are known to be associated with either sp-valent materials or f-valent rare-earth elements, in which the maximum or a negative slope in the melting line is readily suggestive of the transition. Here we find a liquid-liquid transition with a positive melting slope in transition metal Ti from structural, electronic, and thermodynamic studies using ab-initio molecular dynamics calculations, showing diffusion anomaly, but no density anomaly. The origin of the transition in liquid Ti is a pressure-induced increase of local structures containing very short bonds with directionality in electronic configurations. This behavior appears to be characteristic of the early transition metals. In contrast, the late transition metal liquid Ni does not show the L-L transition with pressure. This result suggests that the possibility of the L-L transition decreases from early to late transition metals as electronic structures of late transition metals barely have a Jahn-Teller effect and bond directionality. Our results generalize that a phase transition in disordered materials is found with any valence band regardless of the sign of the melting slope, but related to the symmetry of electronic structures of constituent elements.

  17. A liquid-liquid transition can exist in monatomic transition metals with a positive melting slope

    NASA Astrophysics Data System (ADS)

    Lee, Byeongchan; Lee, Geun Woo

    2016-10-01

    Liquid-liquid transitions under high pressure are found in many elemental materials, but the transitions are known to be associated with either sp-valent materials or f-valent rare-earth elements, in which the maximum or a negative slope in the melting line is readily suggestive of the transition. Here we find a liquid-liquid transition with a positive melting slope in transition metal Ti from structural, electronic, and thermodynamic studies using ab-initio molecular dynamics calculations, showing diffusion anomaly, but no density anomaly. The origin of the transition in liquid Ti is a pressure-induced increase of local structures containing very short bonds with directionality in electronic configurations. This behavior appears to be characteristic of the early transition metals. In contrast, the late transition metal liquid Ni does not show the L-L transition with pressure. This result suggests that the possibility of the L-L transition decreases from early to late transition metals as electronic structures of late transition metals barely have a Jahn-Teller effect and bond directionality. Our results generalize that a phase transition in disordered materials is found with any valence band regardless of the sign of the melting slope, but related to the symmetry of electronic structures of constituent elements.

  18. Development of a liquid scintillator-based 3D detector for range measurements of spot-scanned proton beams

    NASA Astrophysics Data System (ADS)

    Darne, C. D.; Robertson, D.; Beddar, S.

    2017-05-01

    The goal of the present study is to develop a liquid scintillator-based 3D detector and investigate its performance for beam range measurements in real time. The detector design consists of a tank filled with water-equivalent liquid scintillator that scintillates in response to incident proton beams. Three scientific complementary metal-oxide semiconductor (sCMOS) cameras collect the resulting optical signals. Preliminary measurements have shown that the optical detection system can record light distribution profiles anywhere inside the tank with an average spatial resolution of 0.23 mm. By employing multiple cameras the system is capable of capturing high resolution 2D depth and beams-eye profiles of the delivered beam and can consequently localize the position of beam anywhere inside the tank. It is also shown that it is capable of accurately measuring proton beam range with no more than 0.3 mm difference from the nominal range. The detector system thus demonstrates its ability to perform fast, high-resolution, and precise beam range measurements in 3D.

  19. Design of a 3D Digital Liquid Crystal Particle Thermometry and Velocimetry (3DDLCPT/V) System

    NASA Astrophysics Data System (ADS)

    Grothe, Rob; Rixon, Greg; Dabiri, Dana

    2007-11-01

    A novel 3D Digital Liquid Crystal Particle Thermometry and Velocimetry (3DDLCPT/V) system has been designed and fabricated. By combining 3D Defocusing Particle Image Velocimetry (3DDPIV) and Digital Particle Image Thermometry (DPIT) into one system, this technique provides simultaneous temperature and velocity data using temperature-sensitive liquid crystal particles (LCP) as flow sensors. A custom water-filled prism corrects for astigmatism caused by off-axis imaging. New optics equations are derived to account for multi-surface refractions. This redesign also maximizes the use of the CCD area to more efficiently image the volume of interest. Six CCD cameras comprise the imaging system, with three allocated for velocity measurements and three for temperature measurements. The cameras are optically aligned to sub-pixel accuracy using a precision grid and high-resolution translation stages. Two high-intensity custom-designed xenon flashlamps provide illumination. Temperature calibration of the LCP is then performed. These results and proof-of-concept experiments will be discussed in detail.

  20. Coaxial electrospray of liquid core-hydrogel shell microcapsules for encapsulation and miniaturized 3D culture of pluripotent stem cells

    PubMed Central

    Zhao, Shuting; Agarwal, Pranay; Rao, Wei; Huang, Haishui; Zhang, Renliang; Liu, Zhenguo; Yu, Jianhua; Weisleder, Noah; Zhang, Wujie; He, Xiaoming

    2014-01-01

    A novel coaxial electrospray technology is developed to generate microcapsules with a hydrogel shell of alginate and an aqueous liquid core of living cells using two aqueous fluids in one step. Approximately 50 murine embryonic stem (ES) cells encapsulated in the core with high viability (92.3 ± 2.9%) can proliferate to form a single ES cell aggregate of 128.9 ± 17.4 μm in each microcapsule within 7 days. Quantitative analyses of gene and protein expression indicate that ES cells cultured in the miniaturized 3D liquid core of the core-shell microcapsules have significantly higher pluripotency on average than the cells cultured on 2D substrate or in the conventional 3D alginate hydrogel microbeads without a core-shell architecture. The higher pluripotency is further suggested by their significantly higher capability of differentiation into beating cardiomyocytes and higher expression of cardiomyocyte specific gene markers on average after directed differentiation under the same conditions. Considering its wide availability, easiness to set up and operate, reusability, and high production rate, the novel coaxial electrospray technology together with the microcapsule system is of importance for mass production of ES cells with high pluripotency to facilitate translation of the emerging pluripotent stem cell-based regenerative medicine into the clinic. PMID:25036382

  1. Cadmium selenide quantum wires and the transition from 3D to 2D confinement.

    PubMed

    Yu, Heng; Li, Jingbo; Loomis, Richard A; Gibbons, Patrick C; Wang, Lin-Wang; Buhro, William E

    2003-12-31

    Soluble CdSe quantum wires are prepared by the solution-liquid-solid mechanism, using monodisperse bismith nanoparticles to catalyze wire growth. The quantum wires have micrometer lengths, diameters in the range of 5-20 nm, and diameter distributions of +/-10-20%. Spectroscopically determined wire band gaps compare closely to those calculated by the semiemipirical pseudopotential method, confirming 2D quantum confinement. The diameter dependence of the quantum wire band gaps is compared to that of CdSe quantum dots and rods. Quantum rod band gaps are shown to be delimited by the band gaps of dots and wires of like diameter, for short and long rods, respectively. The experimental data suggest that a length of ca. 30 nm is required for the third dimension of quantum confinement to fully vanish in CdSe rods. That length is about six times the bulk CdSe exciton Bohr radius.

  2. Liquid-Liquid Phase Transition in Nanoconfined Silicon Carbide.

    PubMed

    Wu, Weikang; Zhang, Leining; Liu, Sida; Ren, Hongru; Zhou, Xuyan; Li, Hui

    2016-03-02

    We report theoretical evidence of a liquid-liquid phase transition (LLPT) in liquid silicon carbide under nanoslit confinement. The LLPT is characterized by layering transitions induced by confinement and pressure, accompanying the rapid change in density. During the layering transition, the proportional distribution of tetracoordinated and pentacoordinated structures exhibits remarkable change. The tricoordinated structures lead to the microphase separation between silicon (with the dominant tricoordinated, tetracoordinated, and pentacoordinated structures) and carbon (with the dominant tricoordinated structures) in the layer close to the walls. A strong layer separation between silicon atoms and carbon atoms is induced by strong wall-liquid forces. Importantly, the pressure confinement phase diagram with negative slopes for LLPT lines indicates that, under high pressure, the LLPT is mainly confinement-induced, but under low pressure, it becomes dominantly pressure-induced.

  3. Synthesis, characterization and antifungal activities of 3d-transition metal complexes of 1-acetylpiperazinyldithioc arbamate, M(acpdtc) 2

    NASA Astrophysics Data System (ADS)

    Mohammad, Ali; Varshney, Charu; Nami, Shahab A. A.

    2009-07-01

    A series of mononuclear 3d-transition metal complexes of the type M(acpdtc) 2 have been synthesized (where acpdtc = 1-acetylpiperazinyldithiocarbamate, M = Mn(II), Fe(II), Co(II), Ni(II) and Cu(II)). The ligand and its complexes have been characterized by micro analysis (CHNS), TG/DSC, FT-IR, UV-vis, 1H NMR, magnetic susceptibility and conductance measurements. On the basis IR spectroscopy a symmetrical bidentate coordination has been observed for the 1-acetylpiperazinyldithiocarbamate moiety in all the complexes. On the basis of UV-vis spectra and magnetic susceptibility measurement a square-planar geometry has been proposed for the Ni(II) and Cu(II) complexes while the other complexes have been found to acquire a distorted-tetrahedral structure. The thermogravimetric and differential scanning calorimetric profile of the ligand indicates a two-step decomposition pattern while the complexes exhibit a three-stage thermogram forming metal sulfide as the eventual end product. The molar conductivity data of 1 mM solution in DMSO of the complexes is in close accord to their non-electrolytic behaviour. The ligand and its 3d-transition metal complexes have also been tested for their antifungicidal activity by agar well diffusion method using Fusarium sp. and Sclerotina sp. The maximum activity has been observed in case of Mn(II) and Fe(II) complexes.

  4. Giant perpendicular magnetocrystalline anisotropy of 3d transition-metal thin films on MgO

    SciTech Connect

    Nakamura, Kohji Ikeura, Yushi; Akiyama, Toru; Ito, Tomonori

    2015-05-07

    Magnetocrystalline anisotropy (MCA) of the Fe-based transition-metal thin films was investigated by means of first principles full-potential linearized augmented plane wave method. A giant perpendicular MCA (PMCA), up to 3 meV, was confirmed in a 7-layer Fe-Ni film/MgO(001), where an Fe{sub 2}/Ni/Fe/Ni/Fe{sub 2} atomic-layer alignment with a bcc-like-layer stacking and the Fe/MgO interfaces play key roles for leading to the large PMCA. Importantly, we find that the PMCA overcomes enough over the magnetic dipole-dipole anisotropy that favors the in-plane magnetization even when the film thickness increases.

  5. Flow transition with 2-D roughness elements in a 3-D channel

    NASA Technical Reports Server (NTRS)

    Liu, Zhining; Liu, Chaoquin; Mccormick, Stephen F.

    1993-01-01

    We develop a new numerical approach to study the spatially evolving instability of the streamwise dominant flow in the presence of roughness elements. The difficulty in handling the flow over the boundary surface with general geometry is removed by using a new conservative form of the governing equations and an analytical mapping. The numerical scheme uses second-order backward Euler in time, fourth-order central differences in all three spatial directions, and boundary-fitted staggered grids. A three-dimensional channel with multiple two-dimensional-type roughness elements is employed as the test case. Fourier analysis is used to decompose different Fourier modes of the disturbance. The results show that surface roughness leads to transition at lower Reynolds number than for smooth channels.

  6. LDA+DMFT approach to core-level spectroscopy: Application to 3 d transition metal compounds

    NASA Astrophysics Data System (ADS)

    Hariki, Atsushi; Uozumi, Takayuki; Kuneš, Jan

    2017-07-01

    We present a computational study of 2 p core-level x-ray photoemission spectra of transition metal monoxides M O (M =Ni ,Co,Mn) and sesquioxides M2O3 (M =V ,Cr,Fe) using a theoretical framework based on the local-density approximation + dynamical mean-field theory. We find a very good description of the fine spectral features, which is a considerable improvement over the conventional cluster model. We analyze the role of nonlocal screening and its relationship to long-range magnetic order and lattice geometry. Our results reveal the potential of the present method for the analysis and interpretation of modern high-energy-resolution experiments.

  7. Quantum transport in 3D Weyl semimetals: Is there a metal-insulator transition?

    NASA Astrophysics Data System (ADS)

    Ziegler, Klaus

    2016-12-01

    We calculate the transport properties of three-dimensional Weyl fermions in a disordered environment. The resulting conductivity depends only on the Fermi energy and the scattering rate. First we study the conductivity at the spectral node for a fixed scattering rate and obtain a continuous transition from an insulator at weak disorder to a metal at stronger disorder. Within the self-consistent Born approximation the scattering rate depends on the Fermi energy. Then it is crucial that the limits of the conductivity for a vanishing Fermi energy and a vanishing scattering rate do not commute. As a result, there is also metallic behavior in the phase with vanishing scattering rate and only a quantum critical point remains as an insulating phase. The latter turns out to be a critical fixed point in terms of a renormalization-group flow.

  8. Biaxial tensile strain modulates magnetic properties of the 3d transition metal doped stanene

    NASA Astrophysics Data System (ADS)

    Dai, Xian-Qi; Zhao, Ming-Yu; Zhao, Ru-Meng; Li, Wei

    2017-06-01

    Utilizing first-principle calculations, the biaxial tensile strain modulating magnetic states and electronic structures of transition metal (TM) (i.e., Mn, Fe, Sc, Ni and Ti) atoms doped in stanene are investigated. It shows that Mn and Fe doped stanene systems are magnetic, while the Sc, Ti and Ni doped stanene systems are nonmagnetic. When the biaxial tensile strain increases, a weaker antiferromagnetic coupling between the nearest neighbor (NN) Sn atoms and Mn (Fe, Ti) atom is observed. For Sc and Ni doped stanene systems, the biaxial strain doesn't introduce spin polarization for the TM atoms. In a word, the TM atoms doped stanene systems may manifest potential applications in nanoelectronics, spintronics and magnetic storage devices.

  9. Solid-liquid phase transition in argon

    NASA Technical Reports Server (NTRS)

    Tsang, T.; Tang, H. T.

    1978-01-01

    Starting from the Lennard-Jones interatomic potential, a modified cell theory has been used to describe the solid-liquid phase transition in argon. The cell-size variations may be evaluated by a self-consistent condition. With the inclusion of cell-size variations, the transition temperature, the solid and liquid densities, and the liquid-phase radial-distribution functions have been calculated. These ab initio results are in satisfactory agreement with molecular-dynamics calculations as well as experimental data on argon.

  10. Modeling liquid-liquid phase transitions and quasicrystal formation

    NASA Astrophysics Data System (ADS)

    Skibinsky, Anna

    In this thesis, studies which concern two different subjects related to phase transitions in fluids and crystalline solids are presented. Condensed matter formation, structure, and phase transitions are modeled using molecular dynamics simulations of simple discontinuous potentials with attractive and repulsive interactions. Novel phase diagrams are proposed for quasicrystals, crystals, and liquids. In the first part of the thesis, the formation of a quasicrystal in a two dimensional monodisperse system is investigated using molecular dynamics simulations of hard sphere particles interacting via a two-dimensional square-well potential. It is found that for certain values of the square-well parameters more than one stable crystalline phase can form. By quenching the liquid phase at a very low temperature, an amorphous phase is obtained. When this the amorphous phase is heated, a quasicrystalline structure with five-fold symmetry forms. From estimations of the Helmholtz potentials of the stable crystalline phases and of the quasicrystal, it is concluded that within a specific temperature range, the observed quasicrystal phase can be the stable phase. The second part of the thesis concerns a study of the liquid-liquid phase transition for a single-component system in three dimensions, interacting via an isotropic potential with a repulsive soft-core shoulder at short distance and an attractive well at an intermediate distance. The potential is similar to potentials used to describe such liquid systems as colloids, protein solutions, or liquid metals. It is shown that the phase diagram for such a potential can have two lines of first-order fluid-fluid phase transitions: one separating a gas and a low-density liquid (LDL), and another between the LDL and a high-density liquid (HDL). Both phase transition lines end in a critical point, a gas-LDL critical point and, depending on the potential parameters, either a gas-HDL critical point or a LDL-HDL critical point. A

  11. Heterobimetallic coordination polymers involving 3d metal complexes and heavier transition metals cyanometallates

    SciTech Connect

    Peresypkina, Eugenia V.; Samsonenko, Denis G.; Vostrikova, Kira E.

    2015-04-15

    The results of the first steps in the design of coordination polymers based on penta- and heptacyanometallates of heavier d transitions metals are presented. The 2D structure of the coordination polymers: [(Mn(acacen)){sub 2}Ru(NO)(CN){sub 5}]{sub n} and two complexes composed of different cyanorhenates, [Ni(cyclam)]{sub 2}[ReO(OH)(CN){sub 4}](ClO{sub 4}){sub 2}(H{sub 2}O){sub 1.25} and [Cu(cyclam)]{sub 2}[Re(CN){sub 7}](H{sub 2}O){sub 12}, was confirmed by single crystal XRD study, the rhenium oxidation state having been proved by the magnetic measurements. An amorphism of [M(cyclam)]{sub 3}[Re(CN){sub 7}]{sub 2} (M=Ni, Cu) polymers does not allow to define strictly their dimensionality and to model anisotropic magnetic behavior of the compounds. However, with high probability a honey-comb like layer structure could be expected for [M(cyclam)]{sub 3}[Re(CN){sub 7}]{sub 2} complexes, studied in this work, because such an arrangement is the most common among the bimetallic assemblies of hexa- and octacyanometallates with a ratio [M(cyclam)]/[M(CN){sub n}]=3/2. For the first time was prepared and fully characterized a precursor (n-Bu{sub 4}N){sub 2}[Ru(NO)(CN){sub 5}], soluble in organic media. - Graphical abstract: The very first results in the design of 2D coordination polymers based on penta- and heptacyanometallates of 4d and5d transitions metals are presented. - Highlights: • Design of coordination polymers based on penta- and heptacyanometallates. • New Ru and Re cyanide based heterobimetallic coordination complexes. • Hydrolysis and ox/red processes involving [Re(CN){sub 7}]{sup 3+} during crystallization. • High magnetic anisotropy of [M(cyclam)]{sub 3}[Re(CN){sub 7}]{sub 2}(H{sub 2}O){sub n}, M=Cu, Ni, complexes.

  12. Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations.

    PubMed

    Luo, Sijie; Averkiev, Boris; Yang, Ke R; Xu, Xuefei; Truhlar, Donald G

    2014-01-14

    The 3d-series transition metals (also called the fourth-period transition metals), Sc to Zn, are very important in industry and biology, but they provide unique challenges to computing the electronic structure of their compounds. In order to successfully describe the compounds by theory, one must be able to describe their components, in particular the constituent atoms and cations. In order to understand the ingredients required for successful computations with density functional theory, it is useful to examine the performance of various exchange-correlation functionals; we do this here for 4s(N)3d(N') transition-metal atoms and their cations. We analyze the results using three ways to compute the energy of the open-shell states: the direct variational method, the weighted-averaged broken symmetry (WABS) method, and a new broken-symmetry method called the reinterpreted broken symmetry (RBS) method. We find the RBS method to be comparable in accuracy with the WABS method. By examining the overall accuracy in treating 18 multiplicity-changing excitations and 10 ionization potentials with the RBS method, 10 functionals are found to have a mean-unsigned error of <5 kcal/mol, with ωB97X-D topping the list. For local density functionals, which are more practical for extended systems, the M06-L functional is the most accurate. And by combining the results with our previous studies of p-block and 4d-series elements as well as databases for alkyl bond dissociation, main-group atomization energies, and π-π noncovalent interactions, we find five functionals, namely, PW6B95, MPW1B95, M08-SO, SOGGA11-X, and MPWB1K, to be highly recommended. We also studied the performance of PW86 and C09 exchange functionals, which have drawn wide interest in recent studies due to their claimed ability to reproduce Hartree-Fock exchange at long distance. By combining them with four correlation functionals, we find the performance of the resulting functionals disappointing both for 3d

  13. Towards autonomous locomotion: CPG-based control of smooth 3D slithering gait transition of a snake-like robot.

    PubMed

    Bing, Zhenshan; Cheng, Long; Chen, Guang; Röhrbein, Florian; Huang, Kai; Knoll, Alois

    2017-04-04

    Snake-like robots with 3D locomotion ability have significant advantages of adaptive travelling in diverse complex terrain over traditional legged or wheeled mobile robots. Despite numerous developed gaits, these snake-like robots suffer from unsmooth gait transitions by changing the locomotion speed, direction, and body shape, which would potentially cause undesired movement and abnormal torque. Hence, there exists a knowledge gap for snake-like robots to achieve autonomous locomotion. To address this problem, this paper presents the smooth slithering gait transition control based on a lightweight central pattern generator (CPG) model for snake-like robots. First, based on the convergence behavior of the gradient system, a lightweight CPG model with fast computing time was designed and compared with other widely adopted CPG models. Then, by reshaping the body into a more stable geometry, the slithering gait was modified, and studied based on the proposed CPG model, including the gait transition of locomotion speed, moving direction, and body shape. In contrast to sinusoid-based method, extensive simulations and prototype experiments finally demonstrated that smooth slithering gait transition can be effectively achieved using the proposed CPG-based control method without generating undesired locomotion and abnormal torque.

  14. Plasma Roughness for Transition Control in a 3-D Supersonic Boundary Layer

    NASA Astrophysics Data System (ADS)

    Schuele, Chan-Yong; Matlis, Eric; Corke, Thomas; Wilkinson, Stephen

    2011-11-01

    The design and use of patterned ``plasma roughness'' for control of transition to turbulence of the boundary layer with a supersonic free-stream is presented. The plasma roughness consisted of an azimuthal array of 20 nm thick electrodes that were equally spaced around the cone tip, just upstream of Branch I for cross-flow instability growth. The electrodes were part of a DBD arrangement that produced an azimuthally periodic stationary body force that acted on the flow. The azimuthal spacing of the electrodes was designed to either enhance the most amplified stationary mode growth (m = 45 in this case), or to excite a sub-critical mode number (m = 68) that was designed to suppress the most amplified mode. The experiment was performed on a 14° right-circular cone placed at a 4 .3° angle of attack in the NASA LaRC SLDT. Measurements consisted of azimuthal profiles of the total pressure just above the cone surface. These documented the mean flow distortion produced by the growing stationary cross-flow modes. Comparisons were made with and without the plasma roughness, as well as against passive patterned roughness with the same azimuthal mode numbers. The results indicated that the stationary cross-flow modes were receptive to the patterned plasma roughness, and that Retrans was increased. Supported under NASA Cooperative Agreement NNX08AB22A

  15. Tunable electronic and magnetic properties in stanene by 3d transition metal atoms absorption

    NASA Astrophysics Data System (ADS)

    Xing, Dan-Xu; Ren, Ceng-Ceng; Zhang, Shu-Feng; Feng, Yong; Chen, Xin-Lian; Zhang, Chang-Wen; Wang, Pei-Ji

    2017-03-01

    The electronic and magnetic properties of transition metal (TM) atoms (V, Cr, Mn, Fe, Co, Ni) adsorption on stanene are investigated by first-principles calculations. The results indicate that the TM atoms prefer to be relaxed on a H site on stanene except V atom which lies on the valley site. Fe-absorbed stanene is a spin gapless semiconductor with up-spin electron and down-spin hole carriers allowing the coexistence of charge current and the pure spin current. Co-absorbed stanene lies in the half metal phase. The V-, Cr-, Mn-, and Cu-absorbed stanene turn the stanene into metal, while Ni- and Zn-absorbed stanene open a narrow band gap. For V-, Cr-, Mn-, Fe-, and Co-absorbed stanene, the magnetic moment of the TM will survive while the Ni-, Cu-, and Zn-absorbed stanene will be non-magnetic material. These findings may have great potential in the design of new electrically controllable spintronic devices.

  16. Modal liquid crystal devices in optical tweezing: 3D control and oscillating potential wells

    NASA Astrophysics Data System (ADS)

    Hands, Philip J. W.; Tatarkova, Svetlana A.; Kirby, Andrew K.; Love, Gordon D.

    2006-05-01

    We investigate the use of liquid crystal (LC) adaptive optics elements to provide full 3 dimensional particle control in an optical tweezer. These devices are suitable for single controllable traps, and so are less versatile than many of the competing technologies which can be used to control multiple particles. However, they have the advantages of simplicity and light efficiency. Furthermore, compared to binary holographic optical traps they have increased positional accuracy. The transmissive LC devices could be retro-fitted to an existing microscope system. An adaptive modal LC lens is used to vary the z-focal position over a range of up to 100 μm and an adaptive LC beam-steering device is used to deflect the beam (and trapped particle) in the x-y plane within an available radius of 10 μm. Furthermore, by modifying the polarisation of the incident light, these LC components also offer the opportunity for the creation of dual optical traps of controllable depth and separation.

  17. Modal liquid crystal devices in optical tweezing: 3D control and oscillating potential wells.

    PubMed

    Hands, Philip J W; Tatarkova, Svetlana A; Kirby, Andrew K; Love, Gordon D

    2006-05-15

    We investigate the use of liquid crystal (LC) adaptive optics elements to provide full 3 dimensional particle control in an optical tweezer. These devices are suitable for single controllable traps, and so are less versatile than many of the competing technologies which can be used to control multiple particles. However, they have the advantages of simplicity and light efficiency. Furthermore, compared to binary holographic optical traps they have increased positional accuracy. The transmissive LC devices could be retro-fitted to an existing microscope system. An adaptive modal LC lens is used to vary the z-focal position over a range of up to 100 mum and an adaptive LC beam-steering device is used to deflect the beam (and trapped particle) in the x-y plane within an available radius of 10 mum. Furthermore, by modifying the polarisation of the incident light, these LC components also offer the opportunity for the creation of dual optical traps of controllable depth and separation.

  18. Along-axis transition between narrow and wide rifts: Insights from 3D numerical experiments

    NASA Astrophysics Data System (ADS)

    Koptev, Alexander; Calais, Eric; Burov, Evgueni; Leroy, Sylvie; Gerya, Taras

    2016-04-01

    Based on performed high-resolution rheologically consistent three-dimensional thermo-mechanical numerical models, we show that there is a significant difference in the influence of the rheological profile on rifting style in the case of dominant active (plume-activated) rifting compared to dominant passive (far-field tectonic stresses) rifting. Narrow rifting, conventionally attributed to cold strong lithosphere in passive rifting mode, may develop in weak hot ultra-stretched lithosphere during active rifting, after plume impingement on a tectonically pre-stressed lithosphere. In that case, initially ultra-wide small-amplitude rift patterns focus, in a few Myr, in large-scale faults that form a narrow rift. Also, wide rifting may develop during ultra-slow spreading of strong lithosphere, and "switch" to the narrow rifting upon plume impingement. For further understanding the mechanisms behind the interactions between the mantle plume and far-field stresses in case of realistic horizontally heterogeneous lithosphere, we have tested our models on the case of the central East African Rift system (EARS). The EARS south of the Ethiopian Rift Valley bifurcates in two branches (eastern, magma-rich and western, magma-poor) surrounding the strong Tanzanian craton. Broad zones of low seismic velocity observed throughout the upper mantle beneath the central part of the EARS are consistent with the spreading of a deep mantle plume. The extensional features and topographic expression of the Eastern rift varies significantly north-southward: in northern Kenya the area of deformation is very wide (some 150-250 km in E-W direction), to the south the rift narrows to 60-70 km, yet further to the south this localized deformation widens again. Here we investigate this transition between localized and wide rifting using thermo-mechanical numerical modeling that couples, in a dynamic sense, the rise of the upper mantle material with the deformation of the African lithosphere below the

  19. Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo

    DOE PAGES

    Dzubak, Allison L.; Krogel, Jaron T.; Reboredo, Fernando A.

    2017-07-10

    The necessarily approximate evaluation of non-local pseudopotentials in diffusion Monte Carlo (DMC) introduces localization errors. In this paper, we estimate these errors for two families of non-local pseudopotentials for the first-row transition metal atoms Sc–Zn using an extrapolation scheme and multideterminant wavefunctions. Sensitivities of the error in the DMC energies to the Jastrow factor are used to estimate the quality of two sets of pseudopotentials with respect to locality error reduction. The locality approximation and T-moves scheme are also compared for accuracy of total energies. After estimating the removal of the locality and T-moves errors, we present the range ofmore » fixed-node energies between a single determinant description and a full valence multideterminant complete active space expansion. The results for these pseudopotentials agree with previous findings that the locality approximation is less sensitive to changes in the Jastrow than T-moves yielding more accurate total energies, however not necessarily more accurate energy differences. For both the locality approximation and T-moves, we find decreasing Jastrow sensitivity moving left to right across the series Sc–Zn. The recently generated pseudopotentials of Krogel et al. reduce the magnitude of the locality error compared with the pseudopotentials of Burkatzki et al. by an average estimated 40% using the locality approximation. The estimated locality error is equivalent for both sets of pseudopotentials when T-moves is used. Finally, for the Sc–Zn atomic series with these pseudopotentials, and using up to three-body Jastrow factors, our results suggest that the fixed-node error is dominant over the locality error when a single determinant is used.« less

  20. Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo

    NASA Astrophysics Data System (ADS)

    Dzubak, Allison L.; Krogel, Jaron T.; Reboredo, Fernando A.

    2017-07-01

    The necessarily approximate evaluation of non-local pseudopotentials in diffusion Monte Carlo (DMC) introduces localization errors. We estimate these errors for two families of non-local pseudopotentials for the first-row transition metal atoms Sc-Zn using an extrapolation scheme and multideterminant wavefunctions. Sensitivities of the error in the DMC energies to the Jastrow factor are used to estimate the quality of two sets of pseudopotentials with respect to locality error reduction. The locality approximation and T-moves scheme are also compared for accuracy of total energies. After estimating the removal of the locality and T-moves errors, we present the range of fixed-node energies between a single determinant description and a full valence multideterminant complete active space expansion. The results for these pseudopotentials agree with previous findings that the locality approximation is less sensitive to changes in the Jastrow than T-moves yielding more accurate total energies, however not necessarily more accurate energy differences. For both the locality approximation and T-moves, we find decreasing Jastrow sensitivity moving left to right across the series Sc-Zn. The recently generated pseudopotentials of Krogel et al. [Phys. Rev. B 93, 075143 (2016)] reduce the magnitude of the locality error compared with the pseudopotentials of Burkatzki et al. [J. Chem. Phys. 129, 164115 (2008)] by an average estimated 40% using the locality approximation. The estimated locality error is equivalent for both sets of pseudopotentials when T-moves is used. For the Sc-Zn atomic series with these pseudopotentials, and using up to three-body Jastrow factors, our results suggest that the fixed-node error is dominant over the locality error when a single determinant is used.

  1. A full 3D model of fluid flow and heat transfer in an E.B. heated liquid metal bath

    NASA Astrophysics Data System (ADS)

    Matveichev, A.; Jardy, A.; Bellot, J. P.

    2016-07-01

    In order to study the dissolution of exogeneous inclusions in the liquid metal during processing of titanium alloys, a series of dipping experiments has been performed in an Electron Beam Melting laboratory furnace. Precise determination of the dissolution kinetics requires knowing and mastering the exact thermohydrodynamic behavior of the melt pool, which implies full 3D modeling of the process. To achieve this goal, one needs to describe momentum and heat transfer, phase change, as well as the development of flow turbulence in the liquid. EB power input, thermal radiation, heat loss through the cooling circuit, surface tension effects (i.e. Marangoni-induced flow) must also be addressed in the model. Therefore a new solver dealing with all these phenomena was implemented within OpenFOAM platform. Numerical results were compared with experimental data from actual Ti melting, showing a pretty good agreement. In the second stage, the immersion of a refractory sample rod in the liquid pool was simulated. Results of the simulations showed that the introduction of the sample slightly disturbs the flow field inside the bath. The amount of such disturbance depends on the exact location of the dipping.

  2. Exploration of the potential of liquid scintillators for real-time 3D dosimetry of intensity modulated proton beams

    PubMed Central

    Beddar, Sam; Archambault, Louis; Sahoo, Narayan; Poenisch, Falk; Chen, George T.; Gillin, Michael T.; Mohan, Radhe

    2009-01-01

    In this study, the authors investigated the feasibility of using a 3D liquid scintillator (LS) detector system for the verification and characterization of proton beams in real time for intensity and energy-modulated proton therapy. A plastic tank filled with liquid scintillator was irradiated with pristine proton Bragg peaks. Scintillation light produced during the irradiation was measured with a CCD camera. Acquisition rates of 20 and 10 frames per second (fps) were used to image consecutive frame sequences. These measurements were then compared to ion chamber measurements and Monte Carlo simulations. The light distribution measured from the images acquired at rates of 20 and 10 fps have standard deviations of 1.1% and 0.7%, respectively, in the plateau region of the Bragg curve. Differences were seen between the raw LS signal and the ion chamber due to the quenching effects of the LS and due to the optical properties of the imaging system. The authors showed that this effect can be accounted for and corrected by Monte Carlo simulations. The liquid scintillator detector system has a good potential for performing fast proton beam verification and characterization. PMID:19544791

  3. Possible reappearance of the charge density wave transition in MxTiSe2 compounds intercalated with 3d metals

    NASA Astrophysics Data System (ADS)

    Baranov, N. V.; Maksimov, V. I.; Mesot, J.; Pleschov, V. G.; Podlesnyak, A.; Pomjakushin, V.; Selezneva, N. V.

    2007-01-01

    Measurements of the electrical resistivity have been performed on MxTiSe2 compounds intercalated with 3d metals (M = Cr, Mn, Fe, Ni) up to x = 0.5. The charge density wave (CDW) transition which is observed in pure TiSe2 below ~200 K disappears for intercalation x>0.1, while a further increase of the intercalant content (x>=0.25, M = Cr, Mn or Fe) leads to the appearance of pronounced anomalies in the temperature dependences of the resistivity in the same temperature range where the CDW transition takes place in the pure TiSe2 compound. These anomalies in highly intercalated MxTiSe2 are associated with the reappearance of a superstructure formation and associated CDW state. For Mn0.33TiSe2, the structural phase transition was evidenced from both powder neutron diffraction measurements and specific heat data. The observed results are discussed in terms of the degree of deformation of Se-Ti-Se sandwiches, which we believe play a key role in the disappearance and reappearance of the CDW state in MxTiSe2 as a function of increasing M concentration. The change in the electronic structure due to the intercalation seems not to strongly influence the presence of the CDW.

  4. Multigrid mapping and box relaxation for simulation of the whole process of flow transition in 3-D boundary layers

    SciTech Connect

    Liu, C.; Liu, Z.

    1994-12-31

    A new multilevel technology was developed in this study which provides a successful numerical simulation for the whole process of flow transition in 3-D flat plate boundary layers, including linear growth, secondary instability, breakdown, and transition on a relatively coarse grid with low CPU cost. A fourth-order finite difference scheme on stretched and staggered grids, a fully implicit time-marching technique, a semi-coarsening multigrid based on the so-called approximate line-box relaxation, and a buffer domain for the outflow boundary conditions were all employed for high-order accuracy, good stability, and fast convergence. A new fine-coarse-fine grid mapping technique was developed to catch the large eddies and represent main roles of small eddies to keep the code running after the laminar flow breaks down. The computational results are in good agreement with linear stability theory, secondary instability theory, and some experiments. The computation also reproduced the K-type and C-type transition observed by laboratory experiments. The CPU cost for a typical case is around 2-9 CRAY-YMP hours.

  5. Defect energetics and magnetic properties of 3 d-transition-metal-doped topological crystalline insulator SnTe

    NASA Astrophysics Data System (ADS)

    Wang, Na; Wang, JianFeng; Si, Chen; Gu, Bing-Lin; Duan, WenHui

    2016-08-01

    The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect energetics and magnetic properties of 3 d transition-metal (TM)-doped SnTe. We find that the doped TM atoms prefer to stay in the neutral states and have comparatively high formation energies, suggesting that the uniform TMdoping in SnTe with a higher concentration will be difficult unless clustering. In the dilute doping regime, all the magnetic TMatoms are in the high-spin states, indicating that the spin splitting energy of 3 d TM is stronger than the crystal splitting energy of the SnTe ligand. Importantly, Mn-doped SnTe has relatively low defect formation energy, largest local magnetic moment, and no defect levels in the bulk gap, suggesting that Mn is a promising magnetic dopant to realize the magnetic order for the theoretically-proposed large-Chern-number quantum anomalous Hall effect (QAHE) in SnTe.

  6. Branching ratio and L2 + L3 intensities of 3d-transition metals in phthalocyanines and the amine complexes

    PubMed

    Koshino; Kurata; Isoda; Kobayashi

    2000-08-01

    L(2,3) inner-shell excitation spectra were obtained by electron energy-loss spectroscopy (EELS) for the divalent first transition series metals in phthalocyanine complexes (MPc) such as titanium oxide phthalocyanine (TiOPc), fluoro-chromium phthalocyanine (CrFPc), manganese phthalocyanine (MnPc), iron phthalocyanine (FePc), cobalt phthalocyanine (CoPc), nickel phthalocyanine (NiPc) and copper phthalocyanine (CuPc). It was found that the value of normalized total intensity of I(L2 + L3) was nearly proportional to the formal electron vacancies of each 3d-state, and the values of the branching ratio, I(L3)/I((L2 + L3), represented a high-spin-state rather than low-spin-state for MnPc, FePc and NiPc. EELS was also applied to charge-transfer complexes of FePc with an amine such as pyridine or gamma-picoline. It was concluded that their I(L2 + L3) intensity of Fe showed the decrease in vacancies of 3d-states on the formation of the charge-transfer complex with these amines, which suggests some electron transfer from the amine to Fe in phthalocyanine. The EELS study provides beneficial information for investigating the electronic states of the specific metal sites in organic materials.

  7. The K x-ray line structures of the 3d-transition metals in warm dense plasma

    NASA Astrophysics Data System (ADS)

    Szymańska, E.; Syrocki, Ł.; Słabkowska, K.; Polasik, M.; Rzadkiewicz, J.

    2016-09-01

    The shapes and positions of the Kα1 and Kα2 x-ray lines for 3d-transition metals can vary substantially as electrons are stripped from the outer-shells. This paper shows the detailed line shapes for nickel and zinc, obtained by calculations with a multiconfiguration Dirac-Fock method that includes Breit interaction and quantum electrodynamics corrections. The line shapes can be useful in interpreting hot, dense plasmas with energetic electrons for which the K x-ray lines are optically thin, as may be produced by pulsed power machines such as the plasma-filled rod pinch diode or the plasma focus, or in short-pulsed high power laser plasmas.

  8. Analysis of spectra of 3s-3p and 3p-3d transitions of highly-charged copper ions

    NASA Astrophysics Data System (ADS)

    Su, M. G.; Min, Q.; He, S. Q.; Wu, L.; Sun, R.; Ding, X. B.; Sun, D. X.

    2017-08-01

    Beam-foil excited spectra in the range of 160-360 Å from highly charged copper ions were identified with the aid of the National Institute of Standards and Technology Atomic Spectra Database and theoretical calculations with Cowan and Flexible Atomic Code (FAC) calculations. Spectra arising from 3s-3p and 3p-3d transitions of Cu13+-Cu22+ ions were considered. The ion fraction at an ion beam energy of 110 MeV was estimated from the equilibrium charge distribution of the fast ion beams after passing through the solid. The corresponding simulated spectra were in good agreement with the experimental result. Our Cowan and FAC calculation results should be useful for further spectral identification and lifetime measurements of highly charged copper ions.

  9. Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations.

    PubMed

    Burkatzki, M; Filippi, Claudia; Dolg, M

    2008-10-28

    We extend our recently published set of energy-consistent scalar-relativistic Hartree-Fock pseudopotentials by the 3d-transition metal elements, scandium through zinc. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The pseudopotentials and the accompanying basis sets (VnZ with n=T,Q) are given in standard Gaussian representation and their parameter sets are presented. Coupled cluster, configuration interaction, and QMC studies are carried out for the scandium and titanium atoms and their oxides, demonstrating the good performance of the pseudopotentials. Even though the choice of pseudopotential form is motivated by QMC, these pseudopotentials can also be employed in other quantum chemical approaches.

  10. Effects of oxygen vacancy on 3d transition-metal doped anatase TiO2: First principles calculations

    NASA Astrophysics Data System (ADS)

    Zhao, Ya Fei; Li, Can; Lu, Song; Yan, Li Jin; Gong, Yin Yan; Niu, Leng Yuan; Liu, Xin Juan

    2016-03-01

    In this work, systematic study of the formation energy, crystalline and electronic structures of 3d transition metal (Sc, V, Cr, Mn, Fe, Co and Ni) doped anatase TiO2 specimens with and without oxygen vacancy has been carried out by the first principles calculations. The impurity states located at the band gaps enhance the visible light absorption, and the oxygen vacancy result in the EF move into the CB for some doped systems, which induce the Ti3+ ions and promote the separation of photogenerated carriers. Doping and oxygen vacancy can change the hybrid strength and MP value of TMsbnd O bonding which has the approximately linearly with the band gap.

  11. Spin splitting and reemergence of charge compensation in monolayer WTe2 by 3d transition-metal adsorption.

    PubMed

    Song, Yan; Wang, Xiaocha; Mi, Wenbo

    2017-03-15

    The semimetallic WTe2 has sparked intense interest owing to the non-saturating magnetoresistance, pressure-driven superconductivity and possession of type-II Weyl fermions. The unexpected and fascinating quantum properties are thought to be closely related to its delicate Fermi surface and a special electron-hole-pocket structure. However, in the single-layer limit, the electron-hole-pocket structure is missing owing to the lack of interlayer interaction. Herewith, we demonstrate that 3d transition-metal adsorption is an effective method to modify the electronic properties of monolayer WTe2 by density functional theory. Spin-splitting and spin-degenerate bands are realized in Ti-, V-, Cr-, Mn-, Fe-, and Co- and Sc-, Ni-, Cu-, and Zn-adsorbed systems, respectively. Especially, the reemergence of the electron-hole pockets appears in the Ni-adsorbed system. The calculated results are robust against inclusion of spin-orbit coupling and Coulomb interaction.

  12. Electronic structure, donor and acceptor transitions, and magnetism of 3d impurities in In2O3 and ZnO

    NASA Astrophysics Data System (ADS)

    Raebiger, Hannes; Lany, Stephan; Zunger, Alex

    2009-04-01

    3d transition impurities in wide-gap oxides may function as donor/acceptor defects to modify carrier concentrations, and as magnetic elements to induce collective magnetism. Previous first-principles calculations have been crippled by the LDA error, where the occupation of the 3d -induced levels is incorrect due to spurious charge spilling into the misrepresented host conduction band, and have only considered magnetism and carrier doping separately. We employ a band-structure-corrected theory, and present simultaneously the chemical trends for electronic properties, carrier doping, and magnetism along the series of 3d1-3d8 transition-metal impurities in the representative wide-gap oxide hosts In2O3 and ZnO. We find that most 3d impurities in In2O3 are amphoteric, whereas in ZnO, the early 3d ’s (Sc, Ti, and V) are shallow donors, and only the late 3d ’s (Co and Ni) have acceptor transitions. Long-range ferromagnetic interactions emerge due to partial filling of 3d resonances inside the conduction band and, in general, require electron doping from additional sources.

  13. Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes.

    PubMed

    Bhattacharya, Jishnu; Wolverton, C

    2013-05-07

    Spinel oxides represent an important class of cathode materials for Li-ion batteries. Two major variants of the spinel crystal structure are normal and inverse. The relative stability of normal and inverse ordering at different stages of lithiation has important consequences in lithium diffusivity, voltage, capacity retention and battery life. In this paper, we investigate the relative structural stability of normal and inverse structures of the 3d transition metal oxide spinels with first-principles DFT calculations. We have considered ternary spinel oxides LixM2O4 with M = Ti, V, Cr, Mn, Fe, Co and Ni in both lithiated (x = 1) and delithiated (x = 0) conditions. We find that for all lithiated spinels, the normal structure is preferred regardless of the metal. We observe that the normal structure for all these oxides has a lower size mismatch between octahedral cations compared to the inverse structure. With delithiation, many of the oxides undergo a change in stability with vanadium in particular, showing a tendency to occupy tetrahedral sites. We find that in the delithiated oxide, only vanadium ions can access a +5 oxidation state which prefers tetrahedral coordination. We have also calculated the average voltage of lithiation for these spinels. The calculated voltages agree well with the previously measured and calculated values, wherever available. For the yet to be characterized spinels, our calculation provides voltage values which can motivate further experimental attention. Lastly, we observe that all the normal spinel oxides of the 3d transition metal series have a driving force for a transformation to the non-spinel structure upon delithiation.

  14. Impact of surface roughness on liquid-liquid transition.

    PubMed

    Murata, Ken-Ichiro; Tanaka, Hajime

    2017-02-01

    Liquid-liquid transition (LLT) in single-component liquids is one of the most mysterious phenomena in condensed matter. So far, this problem has attracted attention mainly from the fundamental viewpoint. We report the first experimental study on an impact of surface nanostructuring on LLT by using a surface treatment called rubbing, which is the key technology for the production of liquid crystal displays. We find that this rubbing treatment has a significant impact on the kinetics of LLT of an isotropic molecular liquid, triphenyl phosphite. For a liquid confined between rubbed surfaces, surface-induced barrierless formation of the liquid II phase is observed even in a metastable state, where there should be a barrier for nucleation of the liquid II phase in bulk. Thus, surface rubbing of substrates not only changes the ordering behavior but also significantly accelerates the kinetics. This spatiotemporal pattern modulation of LLT can be explained by a wedge-filling transition and the resulting drastic reduction of the nucleation barrier. However, this effect completely disappears in the unstable (spinodal) regime, indicating the absence of the activation barrier even for bulk LLT. This confirms the presence of nucleation-growth- and spinodal decomposition-type LLT, supporting the conclusion that LLT is truly a first-order transition with criticality. Our finding also opens up a new way to control the kinetics of LLT of a liquid confined in a solid cell by structuring its surface on a mesoscopic length scale, which may contribute to making LLT useful for microfluidics and other industrial applications.

  15. Impact of surface roughness on liquid-liquid transition

    PubMed Central

    Murata, Ken-ichiro; Tanaka, Hajime

    2017-01-01

    Liquid-liquid transition (LLT) in single-component liquids is one of the most mysterious phenomena in condensed matter. So far, this problem has attracted attention mainly from the fundamental viewpoint. We report the first experimental study on an impact of surface nanostructuring on LLT by using a surface treatment called rubbing, which is the key technology for the production of liquid crystal displays. We find that this rubbing treatment has a significant impact on the kinetics of LLT of an isotropic molecular liquid, triphenyl phosphite. For a liquid confined between rubbed surfaces, surface-induced barrierless formation of the liquid II phase is observed even in a metastable state, where there should be a barrier for nucleation of the liquid II phase in bulk. Thus, surface rubbing of substrates not only changes the ordering behavior but also significantly accelerates the kinetics. This spatiotemporal pattern modulation of LLT can be explained by a wedge-filling transition and the resulting drastic reduction of the nucleation barrier. However, this effect completely disappears in the unstable (spinodal) regime, indicating the absence of the activation barrier even for bulk LLT. This confirms the presence of nucleation-growth– and spinodal decomposition–type LLT, supporting the conclusion that LLT is truly a first-order transition with criticality. Our finding also opens up a new way to control the kinetics of LLT of a liquid confined in a solid cell by structuring its surface on a mesoscopic length scale, which may contribute to making LLT useful for microfluidics and other industrial applications. PMID:28232957

  16. Deformation and fatigue of tough 3D printed elastomer scaffolds processed by fused deposition modeling and continuous liquid interface production.

    PubMed

    Miller, Andrew T; Safranski, David L; Wood, Catherine; Guldberg, Robert E; Gall, Ken

    2017-07-01

    Polyurethane (PU) based elastomers continue to gain popularity in a variety of biomedical applications as compliant implant materials. In parallel, advancements in additive manufacturing continue to provide new opportunities for biomedical applications by enabling the creation of more complex architectures for tissue scaffolding and patient specific implants. The purpose of this study was to examine the effects of printed architecture on the monotonic and cyclic mechanical behavior of elastomeric PUs and to compare the structure-property relationship across two different printing approaches. We examined the tensile fatigue of notched specimens, 3D crosshatch scaffolds, and two 3D spherical pore architectures in a physically crosslinked polycarbonate urethane (PCU) printed via fused deposition modeling (FDM) as well as a photo-cured, chemically-crosslinked, elastomeric PU printed via continuous liquid interface production (CLIP). Both elastomers were relatively tolerant of 3D geometrical features as compared to stiffer synthetic implant materials such as PEEK and titanium. PCU and crosslinked PU samples with 3D porous structures demonstrated a reduced tensile failure stress as expected without a significant effect on tensile failure strain. PCU crosshatch samples demonstrated similar performance in strain-based tensile fatigue as solid controls; however, when plotted against stress amplitude and adjusted by porosity, it was clear that the architecture had an impact on performance. Square shaped notches or pores in crosslinked PU appeared to have a modest effect on strain-based tensile fatigue while circular shaped notches and pores had little impact relative to smooth samples. When plotted against stress amplitude, any differences in fatigue performance were small or not statistically significant for crosslinked PU samples. Despite the slight difference in local architecture and tolerances, crosslinked PU solid samples were found to perform on par with PCU solid

  17. Optical stability of 3d transition metal ions doped-cadmium borate glasses towards γ-rays interaction

    NASA Astrophysics Data System (ADS)

    Marzouk, M.; ElBatal, H.; Eisa, W.

    2016-07-01

    This work reports the preparation of glasses of binary cadmium borate with the basic composition (mol% 45 CdO 55 B2O3) and samples of the same composition containing 0.2 wt% dopants of 3d transition metal (TM) oxides (TiO2 → CuO). The glasses have been investigated by combined optical and Fourier Transform infrared spectroscopic measurements before and after being subjected to gamma irradiation with a dose of 8 Mrad (8 × 104 Gy). Optical absorption of the undoped glass before irradiation reveals strong charge transfer UV absorption which is related to the presence of unavoidable contaminated trace iron impurities (mainly Fe3+) within the raw materials used for the preparation of the base cadmium borate glass. The optical spectra of the 3d TM ions exhibit characteristic bands which are related the stable oxidation state of the 3d TM ions within the host glass. Gamma irradiation produces some limited variations in the optical spectra due to the stability of the host glass containing high percent 45 mol% of heavy metal oxide (CdO) which causes some shielding effects towards irradiation. From the absorption edge data, the values of the optical band gap Eopt and Urbach energy (∆E) have been calculated. The values of the optical energy gap are found to be dependent on the glass composition. Infrared absorption spectral measurements reveal characteristic absorption bands due to both triangular and tetrahedral borate groups with the BO3 units vibrations more intense than BO4 units due to the known limit value for the change of BO3 to BO4 groups. The introduction of 3d TM ions with the doping level (0.2 wt%) causes no changes in the number or position of the IR bands because of the presence of TM ions in modifying sites in the glass network. It is observed that gamma irradiation causes some limited changes in the FT-IR spectral bands due to the stability of the host heavy cadmium borate glass.

  18. Metal-insulator transition in 3d transition-metal oxides with ABO 3 and A 2BO 4 type structures

    NASA Astrophysics Data System (ADS)

    Eisaki, H.; Ido, T.; Magoshi, K.; Mochizuki, M.; Yamatsu, H.; Ito, T.; Uchida, S.

    1991-12-01

    3d transition-metal oxides with perovskite and K 2NiF 4 crystal structures, (La,Sr)VO 3, (La,Sr)FeO 3, (La,Sr)CoO 3, LaNiO 3 and (La,Sr) 2NiO 4 systems are investigated focusing on the effect of carrier doping performed by the A-site ion substitution. Both (La,Sr)VO 3 and (La,Sr)CoO 3 systems show an insulator to metal transition by Sr substitution, however, the magnetic behavior differs drastically. The mid-infrared structure induced by Sr substitution is observed in the optical spectra of (La,Sr) 2NiO 4 system. Relation between the behavior of metal-insulator transition and the variation of the electronic and/or spin structure in these systems is discussed in comparison with the high-T c copper oxides.

  19. Analysis of [3',3'-d(2)]-nicotine and [3',3'-d(2)]-cotinine by capillary liquid chromatography-electrospray tandem mass spectrometry.

    PubMed

    Murphy, Sharon E; Villalta, Peter; Ho, Sing-Wei; von Weymarn, Linda B

    2007-09-15

    A selective and sensitive LC/MS/MS assay was developed for the quantification of d(2)-nicotine and d(2)-cotinine in plasma of current and past smokers administered d(2)-nicotine. After solid phase extraction and liquid-liquid extraction, HPLC separation was achieved on a capillary hydrophilic interaction chromatography phase column. The analytes were monitored by tandem mass spectrometry with electrospray positive ionization. Linear calibration curves were generated for d(2)-nicotine (0.03-6.0 ng/ml plasma) and d(2)-cotinine (0.15-25 ng/ml plasma). The lower limits of quantitation were 0.15 ng/ml and 0.25 ng/ml for d(2)-nicotine and d(2)-cotinine, respectively. The coefficient of variation was 3.7% for d(2)-nicotine and 2.5% for d(2)-cotinine. The method was applied to two ongoing studies of d(2)-nicotine metabolism in prior and current smokers. Preliminary analysis of a subset of subjects from these studies detected a significantly lower rate of nicotine conversion to cotinine by past smokers compared to current smokers.

  20. Orientational transitions in antiferromagnetic liquid crystals

    NASA Astrophysics Data System (ADS)

    Zakhlevnykh, A. N.; Petrov, D. A.

    2016-09-01

    The orientational phases in an antiferromagnetic liquid crystal (ferronematic) based on the nematic liquid crystal with the negative anisotropy of diamagnetic susceptibility are studied in the framework of the continuum theory. The ferronematic was assumed to be compensated; i.e., in zero field, impurity ferroparticles with the magnetic moments directed parallel and antiparallel to the director are equiprobably distributed in it. It is established that under the action of a magnetic field the ferronematic undergoes orientational transitions compensated (antiferromagnetic) phase-non-uniform phase-saturation (ferrimagnetic) phase. The analytical expressions for threshold fields of the transitions as functions of material parameters are obtained. It is shown that with increasing magnetic impurity segregation parameter, the threshold fields of the transitions significantly decrease. The bifurcation diagram of the ferronematic orientational phases is built in terms of the energy of anchoring of magnetic particles with the liquid-crystal matrix and magnetic field. It is established that the Freedericksz transition is the second-order phase transition, while the transition to the saturation state can be second- or first-order. In the latter case, the suspension exhibits orientational bistability. The orientational and magnetooptical properties of the ferronematic in different applied magnetic fields are studied.

  1. A Novel Liquid-Liquid Transition in Undercooled Ti-Zr-Ni Liquids

    NASA Technical Reports Server (NTRS)

    Lee, G. W.; Gangopadhyay, A. K.; Kelton, K. F.; Bradshaw, R. C.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.

    2004-01-01

    If crystallization can be avoided, liquids enter a metastable (undercooled) state below their equilibrium liquidus temperatures, T(sub l), finally 'freezing' into a glass below a characteristic temperature called the glass transition temperature, T(sub g). In rare cases, the undercooled liquid may undergo a liquid-liquid phase transition (liquid polymorphism) before entering the glassy state. This has been suggested from experimental studies of H2O and Si. Such phase transitions have been predicted in some stable liquids, ie. above T(sub l) at atmospheric pressure, for SiO2 and BeF2, but these have not been verified experimentally. They have been observed in liquids of P, Si and C, but only under high pressure. In this letter we present the first experimental evidence for a phase transition in a low viscosity metallic liquid that is driven by an approach to a constant entropy configuration state and correlated with a growing icosahedral order in the liquid. A maximum in the specific heat at constant pressure, similar to what is normally observed near T(sub g), is reported for undercooled liquids of quasicrystal-forming Ti-Zr-Ni alloys. A two-state excitation model that includes cooperativity by incorporating a temperature-dependent excitation energy, fits the specific heat data well, signaling a phase transition. An inflection in the liquid density with decreasing temperature instead of a discontinuity indicates that this is not a typical first order phase transition; it could be a weakly first order or higher order transition. While showing many similarities to a glass transition, this liquid-liquid phase transition occurs in a mobile liquid, making it novel.

  2. Liquid-liquid transition in a strong bulk metallic glass-forming liquid.

    PubMed

    Wei, Shuai; Yang, Fan; Bednarcik, Jozef; Kaban, Ivan; Shuleshova, Olga; Meyer, Andreas; Busch, Ralf

    2013-01-01

    Polymorphic phase transitions are common in crystalline solids. Recent studies suggest that phase transitions may also exist between two liquid forms with different entropy and structure. Such a liquid-liquid transition has been investigated in various substances including water, Al2O3-Y2O3 and network glass formers. However, the nature of liquid-liquid transition is debated due to experimental difficulties in avoiding crystallization and/or measuring at high temperatures/pressures. Here we report the thermodynamic and structural evidence of a temperature-induced weak first-order liquid-liquid transition in a bulk metallic glass-forming system Zr(41.2)Ti(13.8)Cu(12.5)Ni10Be(22.5) characterized by non- (or weak) directional bonds. Our experimental results suggest that the local structural changes during the transition induce the drastic viscosity changes without a detectable density anomaly. These changes are correlated with a heat capacity maximum in the liquid. Our findings support the hypothesis that the 'strong' kinetics (low fragility) of a liquid may arise from an underlying lambda transition above its glass transition.

  3. Experiments performed with bubbly flow in vertical pipes at different flow conditions covering the transition region: simulation by coupling Eulerian, Lagrangian and 3D random walks models

    NASA Astrophysics Data System (ADS)

    Muñoz-Cobo, José; Chiva, Sergio; El Aziz Essa, Mohamed; Mendes, Santos

    2012-08-01

    Two phase flow experiments with different superficial velocities of gas and water were performed in a vertical upward isothermal cocurrent air-water flow column with conditions ranging from bubbly flow, with very low void fraction, to transition flow with some cap and slug bubbles and void fractions around 25%. The superficial velocities of the liquid and the gas phases were varied from 0.5 to 3 m/s and from 0 to 0.6 m/s, respectively. Also to check the effect of changing the surface tension on the previous experiments small amounts of 1-butanol were added to the water. These amounts range from 9 to 75 ppm and change the surface tension. This study is interesting because in real cases the surface tension of the water diminishes with temperature, and with this kind of experiments we can study indirectly the effect of changing the temperature on the void fraction distribution. The following axial and radial distributions were measured in all these experiments: void fraction, interfacial area concentration, interfacial velocity, Sauter mean diameter and turbulence intensity. The range of values of the gas superficial velocities in these experiments covered the range from bubbly flow to the transition to cap/slug flow. Also with transition flow conditions we distinguish two groups of bubbles in the experiments, the small spherical bubbles and the cap/slug bubbles. Special interest was devoted to the transition region from bubbly to cap/slug flow; the goal was to understand the physical phenomena that take place during this transition A set of numerical simulations of some of these experiments for bubbly flow conditions has been performed by coupling a Lagrangian code, that tracks the three dimensional motion of the individual bubbles in cylindrical coordinates inside the field of the carrier liquid, to an Eulerian model that computes the magnitudes of continuous phase and to a 3D random walk model that takes on account the fluctuation in the velocity field of the

  4. Verification of proton range, position, and intensity in IMPT with a 3D liquid scintillator detector system

    PubMed Central

    Archambault, L.; Poenisch, F.; Sahoo, N.; Robertson, D.; Lee, A.; Gillin, M. T.; Mohan, R.; Beddar, S.

    2012-01-01

    Purpose: Intensity-modulated proton therapy (IMPT) using spot scanned proton beams relies on the delivery of a large number of beamlets to shape the dose distribution in a highly conformal manner. The authors have developed a 3D system based on liquid scintillator to measure the spatial location, intensity, and depth of penetration (energy) of the proton beamlets in near real-time. Methods: The detector system consists of a 20 × 20 × 20 cc liquid scintillator (LS) material in a light tight enclosure connected to a CCD camera. This camera has a field of view of 25.7 by 19.3 cm and a pixel size of 0.4 mm. While the LS is irradiated, the camera continuously acquires images of the light distribution produced inside the LS. Irradiations were made with proton pencil beams produced with a spot-scanning nozzle. Pencil beams with nominal ranges in water between 9.5 and 17.6 cm were scanned to irradiate an area of 10 × 10 cm square on the surface of the LS phantom. Image frames were acquired at 50 ms per frame. Results: The signal to noise ratio of a typical Bragg peak was about 170. Proton range measured from the light distribution produced in the LS was accurate to within 0.3 mm on average. The largest deviation seen between the nominal and measured range was 0.6 mm. Lateral position of the measured pencil beam was accurate to within 0.4 mm on average. The largest deviation seen between the nominal and measured lateral position was 0.8 mm; however, the accuracy of this measurement could be improved by correcting light scattering artifacts. Intensity of single proton spots were measured with precision ranging from 3 % for the smallest spot intensity (0.005 MU) to 0.5 % for the largest spot (0.04 MU). Conclusions: Our LS detector system has been shown to be capable of fast, submillimeter spatial localization of proton spots delivered in a 3D volume. This system could be used for beam range, intensity and position verification in IMPT. PMID:22380355

  5. Verification of proton range, position, and intensity in IMPT with a 3D liquid scintillator detector system

    SciTech Connect

    Archambault, L.; Poenisch, F.; Sahoo, N.; Robertson, D.; Lee, A.; Gillin, M. T.; Mohan, R.; Beddar, S.

    2012-03-15

    Purpose: Intensity-modulated proton therapy (IMPT) using spot scanned proton beams relies on the delivery of a large number of beamlets to shape the dose distribution in a highly conformal manner. The authors have developed a 3D system based on liquid scintillator to measure the spatial location, intensity, and depth of penetration (energy) of the proton beamlets in near real-time. Methods: The detector system consists of a 20 x 20 x 20 cc liquid scintillator (LS) material in a light tight enclosure connected to a CCD camera. This camera has a field of view of 25.7 by 19.3 cm and a pixel size of 0.4 mm. While the LS is irradiated, the camera continuously acquires images of the light distribution produced inside the LS. Irradiations were made with proton pencil beams produced with a spot-scanning nozzle. Pencil beams with nominal ranges in water between 9.5 and 17.6 cm were scanned to irradiate an area of 10 x 10 cm square on the surface of the LS phantom. Image frames were acquired at 50 ms per frame. Results: The signal to noise ratio of a typical Bragg peak was about 170. Proton range measured from the light distribution produced in the LS was accurate to within 0.3 mm on average. The largest deviation seen between the nominal and measured range was 0.6 mm. Lateral position of the measured pencil beam was accurate to within 0.4 mm on average. The largest deviation seen between the nominal and measured lateral position was 0.8 mm; however, the accuracy of this measurement could be improved by correcting light scattering artifacts. Intensity of single proton spots were measured with precision ranging from 3 % for the smallest spot intensity (0.005 MU) to 0.5 % for the largest spot (0.04 MU). Conclusions: Our LS detector system has been shown to be capable of fast, submillimeter spatial localization of proton spots delivered in a 3D volume. This system could be used for beam range, intensity and position verification in IMPT.

  6. The Quantum Hall Liquid to Insulator Transitions.

    NASA Astrophysics Data System (ADS)

    Shahar, Dan

    Among the stable phases known to exist in a two dimensional electronic system (2DES), the metallic phase is conspicuously missing. Nonetheless, metallic behavior characterized by finite conductivity as the temperature Tto 0, can be observed at local, isolated points. These are the critical points of quantum phase transitions separating the various stable phases. Although these phase transitions occur at T = 0 and are completely governed by quantum mechanical rules, the theoretical understanding of them is mainly in a critical phenomena framework, that is largely analogous to that used to describe traditional, thermodynamic, phase transitions. The purpose of this dissertation is to report on the identification and characterization of a new family of quantum transitions, between the quantum Hall effect and an insulating phase. In these transitions, the system is driven between a quantum Hall liquid and an insulating phase by changing the externally applied magnetic field (B), or the electronic density, n. We conducted a comprehensive, systematic experiment that virtually encompasses the full range of sample quality available to date. In all, 70 samples were prepared and studied, many at very low T ( >20 mK) and high B (<15.5 T). We studied systematically the transport near the transitions both, in the Ohmic, and non-Ohmic, high current, regimes. For each transition studied a clear, temperature independent, transition B field that separates the QHE liquid state and the insulating phase can be unambiguously determined. We find that despite the large disparity in the properties of our samples, the transport behavior near the transition points is virtually indistinguishable from sample to sample. In particular, the resistivity value at the transition point is found to be universal, and close to the quantum unit of resistance, h/e^2. Also, the behavior of the systems upon approaching the transitions obeys scaling rules with the same critical exponents for all the

  7. 3D printed titanium micro-bore columns containing polymer monoliths for reversed-phase liquid chromatography.

    PubMed

    Gupta, Vipul; Talebi, Mohammad; Deverell, Jeremy; Sandron, Sara; Nesterenko, Pavel N; Heery, Brendan; Thompson, Fletcher; Beirne, Stephen; Wallace, Gordon G; Paull, Brett

    2016-03-03

    The potential of 3D selective laser melting (SLM) technology to produce compact, temperature and pressure stable titanium alloy chromatographic columns is explored. A micro bore channel (0.9 mm I.D. × 600 mm long) was produced within a 5 × 30 × 30 mm titanium alloy (Ti-6Al-4V) cuboid, in form of a double handed spiral. A poly(butyl methacrylate-co-ethyleneglycoldimethacrylate) (BuMA-co-EDMA) monolithic stationary phase was thermally polymerised within the channel for application in reversed-phase high-performance liquid chromatography. The prepared monolithic column was applied to the liquid chromatographic separation of intact proteins and peptides. Peak capacities of 69-76 (for 6-8 proteins respectively) were observed during isothermal separation of proteins at 44 °C which were further increased to 73-77 using a thermal step gradient with programmed temperature from 60 °C to 35 °C using an in-house built direct-contact heater/cooler platform based upon matching sized Peltier thermoelectric modules. Rapid temperature gradients were possible due to direct-contact between the planar metal column and the Peltier module, and the high thermal conductivity of the titanium column as compared to a similar stainless steel printed column. The separation of peptides released from a digestion of E.coli was also achieved in less than 35 min with ca. 40 distinguishable peaks at 210 nm. Copyright © 2016 Elsevier B.V. All rights reserved.

  8. Highly effective surface-enhanced fluorescence substrates with roughened 3D flowerlike silver nanostructures fabricated in liquid crystalline phase

    NASA Astrophysics Data System (ADS)

    Zhang, Ying; Yang, Chengliang; Xiang, Xiangjun; Zhang, Peiguang; Peng, Zenghui; Cao, Zhaoliang; Mu, Quanquan; Xuan, Li

    2017-04-01

    Highly effective surface-enhanced fluorescence substrates with roughened 3D flowerlike silver nanostructures were fabricated by electrodeposition in liquid crystalline template which is simple and controllable. Due to the localized surface plasmon resonance of silver nanostructures, the substrates were used as surface enhanced fluorescence substrates. The morphology and optical properties of the substrates were studied. The fluorescence experiments of the Rhodamine 6G on the substrates for different growth times were carried out and the best enhancement factor of 181 was achieved. Eight substrates with the same growth conditions were used to study the reproducibility of the substrate which shows that the fluctuations are within 9%. This substrate was used in organic distributed feedback lasers and the amplified spontaneous emission of poly(2-methoxy-5-(2‧-ethyl-hexyloxy)-p-phenylenevinylene) was enhanced dramatically which means the reduced threshold and improved slope efficiency. Such easily fabricated flower-like silver nanostructure substrates with strong surface enhanced fluorescence effect and good reproducibility are good candidate for potential applications in optical imaging, biotechnology and material detections.

  9. The role of 3D microenvironmental organization in MCF-7 epithelial–mesenchymal transition after 7 culture days

    SciTech Connect

    Foroni, Laura; Vasuri, Francesco; Valente, Sabrina; Gualandi, Chiara; Focarete, Maria Letizia; Caprara, Giacomo; Scandola, Mariastella; D'Errico-Grigioni, Antonia; Pasquinelli, Gianandrea

    2013-06-10

    We present a multi-technique study on in vitro epithelial–mesenchymal transition (EMT) in human MCF-7 cells cultured on electrospun scaffolds of poly(L-lactic acid) (PLA), with random and aligned fiber orientations. Our aim is to investigate the morphological and genetic characteristics induced by extracellular matrix in tumor cells cultured in different 3D environments, and at different time points. Cell vitality was assessed with AlamarBlue at days 1, 3, 5 and 7. Scanning electron microscopy was performed at culture days 3 and 7. Immunohistochemistry (for E-cadherin, β-catenin, cytokeratins, nucleophosmin, tubulin, Ki-67 and vimentin), immunofluorescence (for F-actin) western blot (for E-cadherin, β-catenin and vimentin) and transmission electron microscopy were carried out at day 7. An EMT gene array followed by PCR analysis confirmed the regulation of selected genes. At day 7, scanning electron microscopy on aligned-PLA revealed spindle-shaped cells gathered in buds and ribbon-like structures, with a higher nucleolar/nuclear ratio and a loss in E-cadherin and β-catenin at immunohistochemistry and western blot. An up-regulation of SMAD2, TGF-β2, TFPI2 and SOX10 was found in aligned-PLA compared to random-PLA cultured cells. The topography of the extracellular matrix has a role in tumor EMT, and a more aggressive phenotype characterizes MCF-7 cells cultured on aligned-PLA scaffold. -- Highlights: • After 7 culture days an aligned-PLA scaffold induces a spindle shape to MCF-7 cells. • Despite these changes, the aligned MCF-7 cells keep an epithelial phenotype. • The extracellular environment alone influences the E-cadherin/β-catenin axis. • The extracellular environment can promote the epithelial–mesenchymal transition.

  10. Insights into bonding interactions and excitation energies of 3d-4f mixed lanthanide transition metal macrocyclic complexes.

    PubMed

    Rabanal-León, Walter A; Murillo-López, Juliana A; Arratia-Pérez, Ramiro

    2016-12-07

    In this contribution, a computational study of equatorial bound tetranuclear macrocycle (butylene linked) [LnZn(HOM(Bu))](3+) (Ln = La(3+), Ce(3+)) complexes was carried out. Here, the electronic structure, bonding interaction and excitation energies were studied within the relativistic density functional theory framework. From the electronic structure analysis, the frontier molecular orbitals (FMOs) were strongly localized in the d-orbitals of the Zn centers and the f-orbitals of the lanthanide ions. Besides, the inner MOs were found to exhibit a π-character from the organic part of the macrocyclic chain. EDA-NOCV was used as a tool for evaluating the bonding interaction, taking the trinuclear metallomacrocycle (ZnHOM(Bu)) and the lanthanide center as fragments. This analysis showed that the interaction between these fragments was slightly covalent; with this covalency being the result of a charge transfer from the metallomacrocyclic ring to the lanthanide. This phenomenon was observed in the deformation density channels obtained from the EDA-NOCV study; in which π- and σ-charge transfer was observed. Finally, the TD-DFT study of the excitation energies evidenced three sets of bands: the first set with the highest intensity represented the ligand to metal charge transfer bands; the second set could be attributed to the 3d-4f electronic transitions between the metal centers; and the third set represented the f-f bands found for the open-shell cerium complex. This class of complexes accomplishes the "antenna effect" principle, which states that highly absorptive transition-metal (TM) complexes can be used to enhance the luminescence of poorly emissive systems, and are introduced in this study as self-sensitizer bimetallic d-f systems with potential applications in near infra-red (NIR) technologies.

  11. First-principles investigation of magnetism and electronic structures of substitutional 3d transition-metal impurities in bcc Fe

    NASA Astrophysics Data System (ADS)

    Rahman, Gul; Kim, In Gee; Bhadeshia, H. K. D. H.; Freeman, Arthur J.

    2010-05-01

    The magnetic and electronic structures of 3d impurity atoms from Sc to Zn in ferromagnetic body-centered-cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized gradient approximation (GGA). We found that, in general, the GGA results are closer to the experimental values than those of the local spin density approximation. The calculated formation enthalpy data indicate the importance of a systematic study on the ternary Fe-C-X systems rather than the binary Fe-X systems in steel design. The lattice parameters are optimized and the conditions for spin polarization at the impurity sites are discussed in terms of the local Stoner model. Our calculations, which are consistent with previous work, imply that the local spin polarizations at Sc, Ti, V, Cu, and Zn are induced by the host Fe atoms. The early transition-metal atoms couple antiferromagnetically, while the late transition-metal atoms couple ferromagnetically to the host Fe atoms. The calculated total magnetization (M) of bcc Fe is reduced by impurity elements from Sc to Cr as a result of the antiferromagnetic interaction, with the opposite effect for solutes which couple ferromagnetically. The changes in M are attributed to nearest neighbor interactions, mostly between the impurity and host atoms. The atom averaged magnetic moment is shown to follow generally the well-known Slater-Pauling curve, but our results do not follow the linearity of the Slater-Pauling curve. We attribute this discrepancy to the weak ferromagnetic nature of bcc Fe. The calculated Fermi contact hyperfine fields follow the trend of the local magnetic moments. The effect of spin-orbit coupling is found not to be significant although it comes into prominence at locations far from the impurity sites.

  12. Effect of 3d-transition metal doping on the shielding behavior of barium borate glasses: a spectroscopic study.

    PubMed

    ElBatal, H A; Abdelghany, A M; Ghoneim, N A; ElBatal, F H

    2014-12-10

    UV-visible and FT infrared spectra were measured for prepared samples before and after gamma irradiation. Base undoped barium borate glass of the basic composition (BaO 40%-B2O3 60mol.%) reveals strong charge transfer UV absorption bands which are related to unavoidable trace iron impurities (Fe(3+)) within the chemical raw materials. 3d transition metal (TM)-doped glasses exhibit extra characteristic absorption bands due to each TM in its specific valence or coordinate state. The optical spectra show that TM ions favor generally the presence in the high valence or tetrahedral coordination state in barium borate host glass. Infrared absorption bands of all prepared glasses reveal the appearance of both triangular BO3 units and tetrahedral BO4 units within their characteristic vibrational modes and the TM-ions cause minor effects because of the low doping level introduced (0.2%). Gamma irradiation of the undoped barium borate glass increases the intensity of the UV absorption together with the generation of an induced broad visible band at about 580nm. These changes are correlated with suggested photochemical reactions of trace iron impurities together with the generation of positive hole center (BHC or OHC) within the visible region through generated electrons and positive holes during the irradiation process. Copyright © 2014 Elsevier B.V. All rights reserved.

  13. 3D spin-flop transition in enhanced 2D layered structure single crystalline TlCo2Se2

    NASA Astrophysics Data System (ADS)

    Jin, Z.; Xia, Z.-C.; Wei, M.; Yang, J.-H.; Chen, B.; Huang, S.; Shang, C.; Wu, H.; Zhang, X.-X.; Huang, J.-W.; Ouyang, Z.-W.

    2016-10-01

    The enhanced 2D layered structure single crystalline TlCo2Se2 has been successfully fabricated, which exhibits field-induced 3D spin-flop phase transitions. In the case of the magnetic field parallel to the c-axis (B//c), the applied magnetic field induces the evolution of the noncollinear helical magnetic coupling into a ferromagnetic (FM) state with all the magnetization of the Co ion parallel to the c-axis. A striking variation of the field-induced strain within the ab-plane is noticed in the magnetic field region of 20-30 T. In the case of the magnetic field perpendicular to the c-axis (B  ⊥  c), the inter-layer helical antiferromagnetic (AFM) coupling may transform to an initial canted AFM coupling, and then part of it transforms to an intermediate metamagnetic phase with the alignment of two-up-one-down Co magnetic moments and finally to an ultimate FM coupling in higher magnetic fields. The robust noncollinear AFM magnetic coupling is completely destroyed above 30 T. In combination with the measurements of magnetization, magnetoresistance and field-induced strain, a complete magnetic phase diagram of the TlCo2Se2 single crystal has been depicted, demonstrating complex magnetic structures even though the crystal geometry itself gives no indication of the magnetic frustration.

  14. First-principles study of nitric oxide oxidation on Pt(111) versus Pt overlayer on 3d transition metals

    SciTech Connect

    Arevalo, Ryan Lacdao; Escaño, Mary Clare Sison; Kasai, Hideaki

    2015-03-15

    Catalytic oxidation of NO to NO{sub 2} is a significant research interest for improving the quality of air through exhaust gas purification systems. In this paper, the authors studied this reaction on pure Pt and Pt overlayer on 3d transition metals using kinetic Monte Carlo simulations coupled with density functional theory based first principles calculations. The authors found that on the Pt(111) surface, NO oxidation proceeds via the Eley–Rideal mechanism, with O{sub 2} dissociative adsorption as the rate-determining step. The oxidation path via the Langmuir–Hinshelwood mechanism is very slow and does not significantly contribute to the overall reaction. However, in the Pt overlayer systems, the oxidation of NO on the surface is more thermodynamically and kinetically favorable compared to pure Pt. These findings are attributed to the weaker binding of O and NO on the Pt overlayer systems and the binding configuration of NO{sub 2} that promotes easier N-O bond formation. These results present insights for designing affordable and efficient catalysts for NO oxidation.

  15. Vibrational density of states and thermodynamics at the nanoscale: the 3D-2D transition in gold nanostructures

    PubMed Central

    Carles, R.; Benzo, P.; Pécassou, B.; Bonafos, C.

    2016-01-01

    Surface enhanced Raman scattering (SERS) is generally and widely used to enhance the vibrational fingerprint of molecules located at the vicinity of noble metal nanoparticles. In this work, SERS is originally used to enhance the own vibrational density of states (VDOS) of nude and isolated gold nanoparticles. This offers the opportunity of analyzing finite size effects on the lattice dynamics which remains unattainable with conventional techniques based on neutron or x-ray inelastic scattering. By reducing the size down to few nanometers, the role of surface atoms versus volume atoms become dominant, and the “text-book” 3D-2D transition on the dynamical behavior is experimentally emphasized. “Anomalies” that have been predicted by a large panel of simulations at the atomic scale, are really observed, like the enhancement of the VDOS at low frequencies or the occurrence of localized modes at frequencies beyond the cut-off in bulk. Consequences on the thermodynamic properties at the nanoscale, like the reduction of the Debye temperature or the excess of the specific heat, have been evaluated. Finally the high sensitivity of reminiscent bulk-like phonons on the arrangements at the atomic scale is used to access the morphology and internal disorder of the nanoparticles. PMID:27982080

  16. Vibrational density of states and thermodynamics at the nanoscale: the 3D-2D transition in gold nanostructures.

    PubMed

    Carles, R; Benzo, P; Pécassou, B; Bonafos, C

    2016-12-16

    Surface enhanced Raman scattering (SERS) is generally and widely used to enhance the vibrational fingerprint of molecules located at the vicinity of noble metal nanoparticles. In this work, SERS is originally used to enhance the own vibrational density of states (VDOS) of nude and isolated gold nanoparticles. This offers the opportunity of analyzing finite size effects on the lattice dynamics which remains unattainable with conventional techniques based on neutron or x-ray inelastic scattering. By reducing the size down to few nanometers, the role of surface atoms versus volume atoms become dominant, and the "text-book" 3D-2D transition on the dynamical behavior is experimentally emphasized. "Anomalies" that have been predicted by a large panel of simulations at the atomic scale, are really observed, like the enhancement of the VDOS at low frequencies or the occurrence of localized modes at frequencies beyond the cut-off in bulk. Consequences on the thermodynamic properties at the nanoscale, like the reduction of the Debye temperature or the excess of the specific heat, have been evaluated. Finally the high sensitivity of reminiscent bulk-like phonons on the arrangements at the atomic scale is used to access the morphology and internal disorder of the nanoparticles.

  17. Accurate electronic free energies of the 3 d ,4 d , and 5 d transition metals at high temperatures

    NASA Astrophysics Data System (ADS)

    Zhang, Xi; Grabowski, Blazej; Körmann, Fritz; Freysoldt, Christoph; Neugebauer, Jörg

    2017-04-01

    Free energies of bulk materials are nowadays routinely computed by density functional theory. In particular for metals, electronic excitations can significantly contribute to the free energy. For an ideal static lattice, this contribution can be obtained at low computational cost, e.g., from the electronic density of states derived at T =0 K or by utilizing the Sommerfeld approximation. The error introduced by these approximations at elevated temperatures is rarely known. The error arising from the ideal lattice approximation is likewise unexplored but computationally much more challenging to overcome. In order to shed light on these issues we have computed the electronic free energies for all 3 d ,4 d , and 5 d transition elements on the ideal lattices of the bcc, fcc, and hcp structures using finite-temperature density-functional theory. For a subset of elements we have explored the impact of explicit thermal vibrations on the electronic free energies by using ab initio molecular dynamics simulations. We provide an analysis of the observed chemical trends in terms of the electronic density of states and the canonical d band model and quantify the errors in the approximate methods. The electronic contribution to the heat capacities and the corresponding errors due to the different approximations are studied as well.

  18. Vibrational density of states and thermodynamics at the nanoscale: the 3D-2D transition in gold nanostructures

    NASA Astrophysics Data System (ADS)

    Carles, R.; Benzo, P.; Pécassou, B.; Bonafos, C.

    2016-12-01

    Surface enhanced Raman scattering (SERS) is generally and widely used to enhance the vibrational fingerprint of molecules located at the vicinity of noble metal nanoparticles. In this work, SERS is originally used to enhance the own vibrational density of states (VDOS) of nude and isolated gold nanoparticles. This offers the opportunity of analyzing finite size effects on the lattice dynamics which remains unattainable with conventional techniques based on neutron or x-ray inelastic scattering. By reducing the size down to few nanometers, the role of surface atoms versus volume atoms become dominant, and the “text-book” 3D-2D transition on the dynamical behavior is experimentally emphasized. “Anomalies” that have been predicted by a large panel of simulations at the atomic scale, are really observed, like the enhancement of the VDOS at low frequencies or the occurrence of localized modes at frequencies beyond the cut-off in bulk. Consequences on the thermodynamic properties at the nanoscale, like the reduction of the Debye temperature or the excess of the specific heat, have been evaluated. Finally the high sensitivity of reminiscent bulk-like phonons on the arrangements at the atomic scale is used to access the morphology and internal disorder of the nanoparticles.

  19. Direct observation of enhanced magnetism in individual size- and shape-selected 3 d transition metal nanoparticles

    NASA Astrophysics Data System (ADS)

    Kleibert, Armin; Balan, Ana; Yanes, Rocio; Derlet, Peter M.; Vaz, C. A. F.; Timm, Martin; Fraile Rodríguez, Arantxa; Béché, Armand; Verbeeck, Jo; Dhaka, R. S.; Radovic, Milan; Nowak, Ulrich; Nolting, Frithjof

    2017-05-01

    Magnetic nanoparticles are critical building blocks for future technologies ranging from nanomedicine to spintronics. Many related applications require nanoparticles with tailored magnetic properties. However, despite significant efforts undertaken towards this goal, a broad and poorly understood dispersion of magnetic properties is reported, even within monodisperse samples of the canonical ferromagnetic 3 d transition metals. We address this issue by investigating the magnetism of a large number of size- and shape-selected, individual nanoparticles of Fe, Co, and Ni using a unique set of complementary characterization techniques. At room temperature, only superparamagnetic behavior is observed in our experiments for all Ni nanoparticles within the investigated sizes, which range from 8 to 20 nm. However, Fe and Co nanoparticles can exist in two distinct magnetic states at any size in this range: (i) a superparamagnetic state, as expected from the bulk and surface anisotropies known for the respective materials and as observed for Ni, and (ii) a state with unexpected stable magnetization at room temperature. This striking state is assigned to significant modifications of the magnetic properties arising from metastable lattice defects in the core of the nanoparticles, as concluded by calculations and atomic structural characterization. Also related with the structural defects, we find that the magnetic state of Fe and Co nanoparticles can be tuned by thermal treatment enabling one to tailor their magnetic properties for applications. This paper demonstrates the importance of complementary single particle investigations for a better understanding of nanoparticle magnetism and for full exploration of their potential for applications.

  20. 3D spin-flop transition in enhanced 2D layered structure single crystalline TlCo2Se2.

    PubMed

    Jin, Z; Xia, Z-C; Wei, M; Yang, J-H; Chen, B; Huang, S; Shang, C; Wu, H; Zhang, X-X; Huang, J-W; Ouyang, Z-W

    2016-10-05

    The enhanced 2D layered structure single crystalline TlCo2Se2 has been successfully fabricated, which exhibits field-induced 3D spin-flop phase transitions. In the case of the magnetic field parallel to the c-axis (B//c), the applied magnetic field induces the evolution of the noncollinear helical magnetic coupling into a ferromagnetic (FM) state with all the magnetization of the Co ion parallel to the c-axis. A striking variation of the field-induced strain within the ab-plane is noticed in the magnetic field region of 20-30 T. In the case of the magnetic field perpendicular to the c-axis (B  ⊥  c), the inter-layer helical antiferromagnetic (AFM) coupling may transform to an initial canted AFM coupling, and then part of it transforms to an intermediate metamagnetic phase with the alignment of two-up-one-down Co magnetic moments and finally to an ultimate FM coupling in higher magnetic fields. The robust noncollinear AFM magnetic coupling is completely destroyed above 30 T. In combination with the measurements of magnetization, magnetoresistance and field-induced strain, a complete magnetic phase diagram of the TlCo2Se2 single crystal has been depicted, demonstrating complex magnetic structures even though the crystal geometry itself gives no indication of the magnetic frustration.

  1. Spectral Change in 3d-4f Resonant Inelastic X-ray Scattering of Ce Intermetallics Across the Transition between Kondo Singlet and Localized-Spin State

    NASA Astrophysics Data System (ADS)

    Sasabe, Norimasa; Tonai, Hironori; Uozumi, Takayuki

    2017-09-01

    The spectral change in the 3d resonant X-ray inelastic scattering (RIXS) induced by the spin-state transition between Kondo singlet (KS) and localized spin (LS) state is theoretically investigated for γ-like Ce intermetallics by means of a single impurity Anderson model. The basis configurations with an electron-hole pair are included in the calculation within the configuration interaction scheme, in addition to the intra-atomic full multiplet coupling of the Ce impurity. A distinct spectral change is found across the KS-LS transition in the RIXS excited at the charge-transfer satellite of the 3d X-ray absorption spectrum (XAS) under a polarized geometry. In contrast, the 3d XAS and RIXS spectra under a depolarized geometry are rather insensitive to the spin-state transition.

  2. A Liquid-Liquid Transition in an Undercooled Ti-Zr-Ni Liquid

    NASA Technical Reports Server (NTRS)

    Lee, G. W.; Gangopadhyay, A. K.; Kelton, K. F.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.

    2003-01-01

    If crystallization can be avoided, liquids enter a metastable (undercooled) state below their equilibrium liquidus temperatures, TI, finally freezing into a glass below a characteristic temperature called the glass transition temperature, T,. In rare cases, the undercooled liquid may undergo a liquid-liquid phase transition (liquid polymorphism) before entering the glassy state. This has been suggested from experimental studies of HzO and Si4. Such phase transitions have been predicted in some stable liquids, i.e. above TI at atmospheric pressure, for Si02 and BeF;, but these have not been verified experimentally. They have been observed in liquids of P7, Sis and C9, but only under high pressure. All of these transitions are driven by an anomalous density change, i.e. change in local structure, with temperature or pressure. In this letter we present the first experimental evidence for a phase transition in a low viscosity liquid that is not driven by an anomalous density change, but by an approach to a constant configuration state. A maximum in the specific heat at constant pressure, similar to what is normally observed near T,, is reported here for undercooled low viscosity liquids of quasicrystal- forming Ti-Zr-Ni alloys. that includes cooperativity, by incorporating a temperature dependent excitation energy fits the data well, signaling a phase transition.

  3. Structural Transitions at Ionic Liquid Interfaces.

    PubMed

    Rotenberg, Benjamin; Salanne, Mathieu

    2015-12-17

    Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well-established that they adopt a multilayered structure and that the composition of the layers changes with the potential of the electrode. In some cases, potential-driven ordering transitions in the first adsorbed layer have been observed in experiments probing the interface on the molecular scale or by molecular simulations. This perspective gives an overview of the current understanding of such transitions and of their potential impact on the physical and (electro)chemical processes at the interface. In particular, peaks in the differential capacitance, slow dynamics at the interface, and changes in the reactivity have been reported in electrochemical studies. Interfaces between ionic liquids and metallic electrodes are also highly relevant for their friction properties, the voltage-dependence of which opens the way to exciting applications.

  4. Polymorphism in glassy silicon: Inherited from liquid-liquid phase transition in supercooled liquid

    PubMed Central

    Zhang, Shiliang; Wang, Li-Min; Zhang, Xinyu; Qi, Li; Zhang, Suhong; Ma, Mingzhen; Liu, Riping

    2015-01-01

    Combining molecular dynamics (MD) simulation and Voronoi polyhedral analyses, we discussed the microstructure evolution in liquid and glassy silicon during cooling by focusing on the fraction of various clusters. Liquid-liquid phase transition (LLPT) is detected in supercooled liquid silicon However, freezing the high-density liquid (HDL) to the glassy state is not achieved as the quenching rate goes up to 1014 K/s. The polyamorphism in glassy silicon is found to be mainly associated with low-density liquid (LDL). PMID:25716054

  5. Polymorphism in glassy silicon: Inherited from liquid-liquid phase transition in supercooled liquid

    NASA Astrophysics Data System (ADS)

    Zhang, Shiliang; Wang, Li-Min; Zhang, Xinyu; Qi, Li; Zhang, Suhong; Ma, Mingzhen; Liu, Riping

    2015-02-01

    Combining molecular dynamics (MD) simulation and Voronoi polyhedral analyses, we discussed the microstructure evolution in liquid and glassy silicon during cooling by focusing on the fraction of various clusters. Liquid-liquid phase transition (LLPT) is detected in supercooled liquid silicon However, freezing the high-density liquid (HDL) to the glassy state is not achieved as the quenching rate goes up to 1014 K/s. The polyamorphism in glassy silicon is found to be mainly associated with low-density liquid (LDL).

  6. Synthesizing 2D and 3D Selenidostannates in Ionic Liquids: The Synergistic Structure-Directing Effects of Ionic Liquids and Metal-Amine Complexes.

    PubMed

    Du, Cheng-Feng; Shen, Nan-Nan; Li, Jian-Rong; Hao, Min-Ting; Wang, Zi; Huang, Xiao-Ying

    2016-05-20

    Presented are the ionothermal syntheses, characterizations, and properties of a series of two- and three-dimensional selenidostannate compounds synergistically directed by metal-amine complex (MAC) cations and ionic liquids (ILs) of [Bmmim]Cl (Bmmim=1-butyl-2,3-dimethylimidazolium). Four selenidostannates, namely, 2D-(Bmmim)3 [Ni(en)3 ]2 [Sn9 Se21 ]Cl (1, en=ethylenediamine), 2D-(Bmmim)8 [Ni2 (teta)2 (μ-teta)]Sn18 Se42 (2, teta=triethylenetetramine), 2D-(Bmmim)4 [Ni(tepa)Cl]2 [Ni(tepa)Sn12 Se28 ] (3, tepa=tetraethylenepentamine), and 3D-(Bmmim)2 [Ni(1,2-pda)3 ]Sn8 Se18 (4, 1,2-pda=1,2-diaminopropane), were obtained. Single-crystal X-ray diffraction analyses revealed that compounds 1 and 2 possess a lamellar anionic [Sn3 Se7 ]n (2n-) structure comprising distinct eight-membered ring units, whereas 3 features a MAC-decorated anionic [Ni(tepa)Sn12 Se28 ]n (6n-) layered structure. In contrast to 1-3, compound 4 exhibits a 3D open framework of anionic [Sn4 Se9 ]n (2n-) . The structural variation from 1 to 4 clearly indicates that on the basis of the synergistic structure-directing ability of the MACs and ILs, variation of the organic polyamine ligand has a significant impact on the formation of selenidostannates.

  7. Co-culture of 3D tumor spheroids with fibroblasts as a model for epithelial–mesenchymal transition in vitro

    SciTech Connect

    Kim, Sun-Ah; Lee, Eun Kyung; Kuh, Hyo-Jeong

    2015-07-15

    Epithelial–mesenchymal transition (EMT) acts as a facilitator of metastatic dissemination in the invasive margin of malignant tumors where active tumor–stromal crosstalks take place. Co-cultures of cancer cells with cancer-associated fibroblasts (CAFs) are often used as in vitro models of EMT. We established a tumor–fibroblast proximity co-culture using HT-29 tumor spheroids (TSs) with CCD-18co fibroblasts. When co-cultured with TSs, CCD-18co appeared activated, and proliferative activity as well as cell migration increased. Expression of fibronectin increased whereas laminin and type I collagen decreased in TSs co-cultured with fibroblasts compared to TSs alone, closely resembling the margin of in vivo xenograft tissue. Active TGFβ1 in culture media significantly increased in TS co-cultures but not in 2D co-cultures of cancer cells–fibroblasts, indicating that 3D context-associated factors from TSs may be crucial to crosstalks between cancer cells and fibroblasts. We also observed in TSs co-cultured with fibroblasts increased expression of α-SMA, EGFR and CTGF; reduced expression of membranous β-catenin and E-cadherin, together suggesting an EMT-like changes similar to a marginal region of xenograft tissue in vivo. Overall, our in vitro TS–fibroblast proximity co-culture mimics the EMT-state of the invasive margin of in vivo tumors in early metastasis. - Highlights: • An adjacent co-culture of tumor spheroids and fibroblasts is presented as EMT model. • Activation of fibroblasts and increased cell migration were shown in co-culture. • Expression of EMT-related factors in co-culture was similar to that in tumor tissue. • Crosstalk between spheroids and fibroblasts was demonstrated by secretome analysis.

  8. Repumping and spectroscopy of laser-cooled Sr atoms using the (5s5p)3P2-(5s4d)3D2 transition

    NASA Astrophysics Data System (ADS)

    Mickelson, P. G.; Martinez de Escobar, Y. N.; Anzel, P.; De Salvo, B. J.; Nagel, S. B.; Traverso, A. J.; Yan, M.; Killian, T. C.

    2009-12-01

    We describe repumping and spectroscopy of laser-cooled strontium (Sr) atoms using the (5s5p)3P2-(5s4d)3D2 transition. Atom number in a magneto-optical trap is enhanced by driving this transition because Sr atoms that have decayed into the (5s5p)3P2 dark state are repumped back into the (5s2)1S0 ground state. Spectroscopy of 84Sr, 86Sr, 87Sr and 88Sr improves the value of the (5s5p)3P2-(5s4d)3D2 transition frequency and determines the isotope shifts for the transition accurately enough to guide laser-cooling experiments with less abundant isotopes.

  9. Communication: Protein dynamical transition vs. liquid-liquid phase transition in protein hydration water

    NASA Astrophysics Data System (ADS)

    Schirò, Giorgio; Fomina, Margarita; Cupane, Antonio

    2013-09-01

    In this work, we compare experimental data on myoglobin hydrated powders from elastic neutron scattering, broadband dielectric spectroscopy, and differential scanning calorimetry. Our aim is to obtain new insights on the connection between the protein dynamical transition, a fundamental phenomenon observed in proteins whose physical origin is highly debated, and the liquid-liquid phase transition (LLPT) possibly occurring in protein hydration water and related to the existence of a low temperature critical point in supercooled water. Our results provide a consistent thermodynamic/dynamic description which gives experimental support to the LLPT hypothesis and further reveals how fundamental properties of water and proteins are tightly related.

  10. Liquid crystalline phase transitions in hydrogels

    NASA Astrophysics Data System (ADS)

    Alsayed, A. M.; Dogic, Z.; Islam, M. F.; Yodh, A. G.; Angler, A.; Discher, D. E.

    2003-03-01

    We investigate the isotropic-nematic (IN) phase transition of fd rods dissolved in P(NIPAAm) gel. The P(NIPAAm) gel exhibits a first order phase transition at 32 C from a low temperature expanded state to a high temperature collapsed state. Surprisingly we found it is possible to induce the nematic phase by keeping the volume of the gel constant and changing temperature. The sample exhibits a continuous and reversible transition from isotropic to nematic phase as the temperature is changed between 24-31 C. This unusual behavior is correlated with the presence of heterogeneities in the gel. Dissolving the rods into the gel effectively changes this concentration dependent lyotropic liquid crystal into temperature dependant system. The possibility that fd/gel system exhibits soft elasticity is currently being explored. Additionally we observe a temperature dependent nematic-smectic phase transition in this system and we studied its kinetics. This work is partially supported by NSF grants DMR-0203378, the PENN MRSEC, DMR-0079909, and NASA grant NAG8-2172.

  11. Chirality effect on nearly half-metallic properties in systematic endo-doping of 3d transition metals of narrow carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Malehmir, M.; Khoshnevisan, B.

    2016-10-01

    Spin polarized density functional calculations were employed to study chirality effect on electronic and magnetic properties of 3d transition metals (TMs) endo-doped co-diameter (∼7 Å) narrow (5,5) and (9,0) single walled carbon nanotubes (CNTs). Various magnetizations up to ∼6μB was obtained for different 3dTM-CNT systems (recall that the magnetization of fcc structure cobalt is ∼1.6μB). In addition nearly half-metallic magnetic behavior has been observed for the most of considered systems. These results would be useful for spintronic and nano-magnetic technology.

  12. Phase transitions in liquid crystal + aerosil gels

    NASA Astrophysics Data System (ADS)

    Ramazanoglu, Mehmet Kerim

    Liquid Crystals (LCs) are found in many different phases, the most well-known, basic ones being Isotropic (I), Nematic (N), and Smectic-A (SmA). LCs show a rich variety of phase transitions between these phases. This makes them very interesting materials in which to study the basics of phase transitions and related topics. In the low symmetry phases, LCs show both positional and directional orders. X-ray scattering is an important tool to study these phase transitions as it probes the instantaneous positional correlations in these phases. Random forces have a nontrivial effect on ordering in nature, and the problem of phase transitions in the presence of a random field is a current and not well-understood topic. It has been found that aerosils posses a quenched randomness in the mixture of LC+aerosil samples, forming a gel random network which destroys long-range order (LRO) in the SmA phase. This can be modeled as a random field problem. In the N to SmA phase transition in 4O.8 LC (butyloxybenzlidene octylaniline), orientational order (N ) is modified by a 1-D density wave describing 2-D fluid layer spacing structure (SmA). Likewise the I to Sm A phase transition in 10CB LC (decylcyanobiphenyl), a transitional ordered phase develops without going through an orientational ordered phase. To study these phase transitions with aerosil dispersion carries the opportunity to probe the effect of induced quenched random disorder on phase transitions, which are 2nd order in the first case and 1st order in the second case. A two-component line-shape analysis is developed to define the phases in all temperature ranges. It consists of the thermal and the static structure factors. The reentered nematic (RN) phase of the [6:8]OCB+aerosil gels ([6:8]OCB is a mixture of hexyloxycyanobiphenyl and octyloxcyanobiphenyl) is another interesting case in which to study the quenched random disorder effects. The weak SmA phase of [6:8]OCB+aerosil gels is followed by a RN phase at low

  13. Laboratory Measurements of the Fe XVII 2p-3s and 2p-3d Transitions and Comparison with Solar and Astrophysical Observations

    NASA Astrophysics Data System (ADS)

    Beiersdorfer, P.; Bitter, M.; von Goeler, S.; Hill, K. W.

    2004-07-01

    The L-shell emission spectrum of Fe XVII is measured in high-temperature laboratory plasmas, and the inferred intensities of the 3s-->2p transitions relative to those of the dominant 3d-->2p transition are compared to solar observations, as well as to observations of Capella, Procyon, Castor C, II Pegassi, and NGC 4636 with the Chandra and XMM-Newton X-ray observatories. The results from laboratory and astrophysical plasmas are in very good agreement, indicating that the collisional line formation processes found in low-density, high-temperature laboratory plasmas are a good description of those found in astrophysical plasmas. The laboratory observations disagree, however, to varying degrees with spectral modeling calculations. A review of existing laboratory measurements suggests that the intensity of the dominant 3d-->2p transition is overestimated by spectral modeling predications. By calibrating spectral models with laboratory data, especially by decreasing the strength of the dominant 3d-->2p transition, spectral models can be brought into agreement with the majority of solar and astrophysical observations. Without doing so, opacity effects may be grossly overestimated.

  14. Structural Transitions in Cholesteric Liquid Crystal Droplets

    SciTech Connect

    Zhou, Ye; Bukusoglu, Emre; Martínez-González, José A.; Rahimi, Mohammad; Roberts, Tyler F.; Zhang, Rui; Wang, Xiaoguang; Abbott, Nicholas L.; de Pablo, Juan J.

    2016-07-26

    Confinement of cholesteric liquid crystals (ChLC) into droplets leads to a delicate interplay between elasticity, chirality, and surface energy. In this work, we rely on a combination of theory and experiments to understand the rich morphological behavior that arises from that balance. More specifically, a systematic study of micrometer-sized ChLC droplets is presented as a function of chirality and surface energy (or anchoring). With increasing chirality, a continuous transition is observed from a twisted bipolar structure to a radial spherical structure, all within a narrow range of chirality. During such a transition, a bent structure is predicted by simulations and confirmed by experimental observations. Simulations are also able to capture the dynamics of the quenching process observed in experiments. Consistent with published work, it is found that nanoparticles are attracted to defect regions on the surface of the droplets. For weak anchoring conditions at the nanoparticle surface, ChLC droplets adopt a morphology similar to that of the equilibrium helical phase observed for ChLCs in the bulk. As the anchoring strength increases, a planar bipolar structure arises, followed by a morphological transition to a bent structure. The influence of chirality and surface interactions are discussed in the context of the potential use of ChLC droplets as stimuli-responsive materials for reporting molecular adsorbates.

  15. Extended depth-of-field 3D endoscopy with synthetic aperture integral imaging using an electrically tunable focal-length liquid-crystal lens.

    PubMed

    Wang, Yu-Jen; Shen, Xin; Lin, Yi-Hsin; Javidi, Bahram

    2015-08-01

    Conventional synthetic-aperture integral imaging uses a lens array to sense the three-dimensional (3D) object or scene that can then be reconstructed digitally or optically. However, integral imaging generally suffers from a fixed and limited range of depth of field (DOF). In this Letter, we experimentally demonstrate a 3D integral-imaging endoscopy with tunable DOF by using a single large-aperture focal-length-tunable liquid crystal (LC) lens. The proposed system can provide high spatial resolution and an extended DOF in synthetic-aperture integral imaging 3D endoscope. In our experiments, the image plane in the integral imaging pickup process can be tuned from 18 to 38 mm continuously using a large-aperture LC lens, and the total DOF is extended from 12 to 51 mm. To the best of our knowledge, this is the first report on synthetic aperture integral imaging 3D endoscopy with a large-aperture LC lens that can provide high spatial resolution 3D imaging with an extend DOF.

  16. Wavelengths of the 3p-3d transitions of the Co- and Fe-like ions: The effects of electron correlation

    SciTech Connect

    Chen, Mau Hsiung

    1987-09-02

    The experimental observations of the 3p/sup 6/ 3d/sup 9/ /sup 2/D - 3p/sup 5/ 3d/sup 10/ /sup 2/p transitions of the Co-like ions and 3p/sup 6/ 3d/sup 8/ /sup 3/F/sub 4/ - 3p/sup 5/ 3d/sup 9/ /sup 3/F/sub 3/ of the Fe-like ions have recently been extended to highly charged ions of heavy elements up to uranium (Z = 92). A comparison between the observed energies and calculated values from the Dirac-Fock model indicated persistent discrepancies of 3 to 4 eV for all ions. Systematic multiconfiguration Dirac-Fock calculations for these transitions have been carried out with emphases on the effects of electron correlation. The previously found discrepancies theory and experiment have mostly removed after the inclusion of the electron-electron correlation effects in the theoretical calculations. 13 refs.

  17. A novel orthogonal transmission-virtual grating method and its applications in measuring micro 3-D shape of deformed liquid surface

    NASA Astrophysics Data System (ADS)

    Liu, Zhanwei; Huang, Xianfu; Xie, Huimin

    2013-02-01

    Deformed liquid surface directly involves the surface tension, which can always be used to account for the kinematics of aquatic insects in gas-liquid interface and the light metal floating on the water surface. In this paper a novel method based upon deformed transmission-virtual grating is proposed for determination of deformed liquid surface. By addressing an orthogonal grating (1-5 line/mm) under the transparent water groove and then capturing images from upset of the deformed water surface, a displacement vector of full-field which directly associates the 3-D deformed liquid surface then can be evaluated by processing the recorded deformed fringe pattern in the two directions (x- and y-direction). Theories and equations for the method are thoroughly delivered. Validation test to measure the deformed water surface caused by a Chinese 1-cent coin has been conducted to demonstrate the ability of the developed method. The obtained results show that the method is robust in determination of micro 3-D surface of deformed liquid with a submicron scale resolution and with a wide range application scope.

  18. Transition pathways between solid and liquid state in suspensions.

    PubMed

    Heymann, Lutz; Aksel, Nuri

    2007-02-01

    Suspensions containing rigid monodisperse spherical particles in a Newtonian carrier liquid are investigated experimentally, providing evidence for solid and liquid states in a transient shear rate from rest. Between these two states a transition takes place; the transition pathways from solid to liquid and from liquid to solid being different. The dynamics of the transition are shown, with the material in this regime reacting as a highly nonlinear system. This involves inverting the input to output and vice versa and comparing them. A key feature of the transition regime is a material instability caused by the collapse of the particle network structure.

  19. Liquid-liquid transition in ST2 water

    NASA Astrophysics Data System (ADS)

    Liu, Yang; Palmer, Jeremy C.; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.

    2012-12-01

    We use the weighted histogram analysis method [S. Kumar, D. Bouzida, R. H. Swendsen, P. A. Kollman, and J. M. Rosenberg, J. Comput. Chem. 13, 1011 (1992), 10.1002/jcc.540130812] to calculate the free energy surface of the ST2 model of water as a function of density and bond-orientational order. We perform our calculations at deeply supercooled conditions (T = 228.6 K, P = 2.2 kbar; T = 235 K, P = 2.2 kbar) and focus our attention on the region of bond-orientational order that is relevant to disordered phases. We find a first-order transition between a low-density liquid (LDL, ρ ≈ 0.9 g/cc) and a high-density liquid (HDL, ρ ≈ 1.15 g/cc), confirming our earlier sampling of the free energy surface of this model as a function of density [Y. Liu, A. Z. Panagiotopoulos, and P. G. Debenedetti, J. Chem. Phys. 131, 104508 (2009), 10.1063/1.3229892]. We demonstrate the disappearance of the LDL basin at high pressure and of the HDL basin at low pressure, in agreement with independent simulations of the system's equation of state. Consistency between directly computed and reweighted free energies, as well as between free energy surfaces computed using different thermodynamic starting conditions, confirms proper equilibrium sampling. Diffusion and structural relaxation calculations demonstrate that equilibration of the LDL phase, which exhibits slow dynamics, is attained in the course of the simulations. Repeated flipping between the LDL and HDL phases in the course of long molecular dynamics runs provides further evidence of a phase transition. We use the Ewald summation with vacuum boundary conditions to calculate long-ranged Coulombic interactions and show that conducting boundary conditions lead to unphysical behavior at low temperatures.

  20. 3D printing of soft and wet systems benefit from hard-to-soft transition of transparent shape memory gels (presentation video)

    NASA Astrophysics Data System (ADS)

    Furukawa, Hidemitsu; Gong, Jin; Makino, Masato; Kabir, Md. Hasnat

    2014-04-01

    Recently we successfully developed novel transparent shape memory gels. The SMG memorize their original shapes during the gelation process. In the room temperature, the SMG are elastic and show plasticity (yielding) under deformation. However when heated above about 50˚C, the SMG induce hard-to-soft transition and go back to their original shapes automatically. We focus on new soft and wet systems made of the SMG by 3-D printing technology.

  1. 2D-3D transition for cationic and anionic gold clusters: a kinetic energy density functional study.

    PubMed

    Ferrighi, Lara; Hammer, Bjørk; Madsen, Georg K H

    2009-08-05

    We present a density functional theory study of the energetics of isolated Au(n)+ (n = 5-10) and Au(n)- (n = 8-13) gold clusters. We compare our results to both theoretical and experimental values from the literature and find the use of meta-generalized gradient approximation (MGGA) functionals, in particular the M06-L functional, to be of importance in order to match experiment. The M06-L values suggest crossovers between 2D and 3D structures at n = 8 and 12 for cationic and anionic clusters, respectively. We suggest that the MGGA's stronger tendency toward 3D structures arises from their smaller gradient enhancement. Moreover, we show how MGGAs, in contrast to generalize gradient approximations with smaller gradient enhancements, avoid overestimating the bond energies by combining the information contained in the reduced gradient and the kinetic energy. This allows MGGAs to treat differently the exchange enhancement in the decaying density and bonding regions.

  2. Laser gain on 3p-3d and 3s-3p transitions and X-ray line ratios for the nitrogen isoelectronic sequence

    NASA Technical Reports Server (NTRS)

    Feldman, U.; Seely, J. F.; Bhatia, A. K.

    1989-01-01

    Results are presented on calculations of the 72 levels belonging to the 2s(2)2p(3), 2s2p(4), 2p(5), 2s(2)2p(2)3s, 2s(2)2p(2)3p, and 2s(2)2p(2)3d configurations of the N I isoelectronic sequence for the ions Ar XII, Ti XVI, Fe XX, Zn XXIV, and Kr XXX, for electron densities up to 10 to the 24th/cu cm. It was found that large population inversions and gain occur between levels in the 2s(2)2p(2)3p configuration and levels in the 2s(2)2p(2)3d configuration that cannot decay to the ground configuration by an electric dipole transition. For increasing electron densities, the intensities of the X-ray transitions from the 2s(2)2p(2)3p configuration to the ground configuration decrease relative to the transitions from the 2s(2)2p(2)3s and 2s(2)2p(2)3d configurations to the ground configuration. The density dependence of these X-ray line ratios is presented.

  3. The reversibility and first-order nature of liquid–liquid transition in a molecular liquid

    PubMed Central

    Kobayashi, Mika; Tanaka, Hajime

    2016-01-01

    Liquid–liquid transition is an intriguing phenomenon in which a liquid transforms into another liquid via the first-order transition. For molecular liquids, however, it always takes place in a supercooled liquid state metastable against crystallization, which has led to a number of serious debates concerning its origin: liquid–liquid transition versus unusual nano-crystal formation. Thus, there have so far been no single example free from such debates, to the best of our knowledge. Here we show experimental evidence that the transition is truly liquid–liquid transition and not nano-crystallization for a molecular liquid, triphenyl phosphite. We kinetically isolate the reverse liquid-liquid transition from glass transition and crystallization with a high heating rate of flash differential scanning calorimetry, and prove the reversibility and first-order nature of liquid–liquid transition. Our finding not only deepens our physical understanding of liquid–liquid transition but may also initiate a phase of its research from both fundamental and applications viewpoints. PMID:27841349

  4. The Continent-Ocean transition across the Galicia margin: First observations from the Galicia 3D volume

    NASA Astrophysics Data System (ADS)

    Lymer, Gaël; Cresswell, Derren; Reston, Tim; Stevenson, Carl; Bull, Jon; Sawyer, Dale; Morgan, Julia

    2017-04-01

    The west Galicia margin has been at the forefront 2D models of breakup subsequently applied to other margins. In summer 2013, a 3D multi-channel seismic dataset was acquired over the Galicia margin with the aim to revisit the margin from a 3D perspective and understand processes of continental extension and break-up through seismic imaging. The volume has been processed through to prestack time migration, followed by depth conversion using velocities extracted from new velocity models based on wide-angle data. Our first interpretations have shown that the most recent block-bounding faults detach downward on a bright reflector, the S reflector, corresponding to a rooted detachment fault and locally the crust-mantle boundary. The 3D topographic and amplitude maps of the S reveal a series of slip surface "corrugations" whose orientation changes oceanward from E-W to ESE-WNW and that we relate to the slip direction during the rifting. We now focus our investigations on the distal part of the S, just east of the Peridotite Ridge, a ridge of exhumed serpentinized mantle. While the S is mainly a continuous surface beneath the continental crust, it suddenly loses its reflectivity oceanward nearby the eastern flank of the ridge. It is likely that the S stops abruptly because it has been offset for almost 1 STWTT by some landward-dipping faults associated with the development of the ridge. This configuration is particularly defendable in the north of the dataset. The implication would be that in this area, the S is shallow and lies below very thin or inexistent basement, thus providing an ideal target for ODP drilling. Alternatively, the S could be intensively segmented by small-offset, but abundant, west-dipping normal faults that root downward on a persistent landward dipping fault that bounds the eastern flank of the ridge. Such a dissection of the S could also explain its lack of reflectivity nearby the ridge; similar reduced reflectivity is locally observed in other

  5. Liquid-liquid phase transitions in supercooled water studied by computer simulations of various water models.

    PubMed

    Brovchenko, Ivan; Geiger, Alfons; Oleinikova, Alla

    2005-07-22

    Liquid-liquid and liquid-vapor coexistence regions of various water models were determined by Monte Carlo (MC) simulations of isotherms of density fluctuation-restricted systems and by Gibbs ensemble MC simulations. All studied water models show multiple liquid-liquid phase transitions in the supercooled region: we observe two transitions of the TIP4P, TIP5P, and SPCE models and three transitions of the ST2 model. The location of these phase transitions with respect to the liquid-vapor coexistence curve and the glass temperature is highly sensitive to the water model and its implementation. We suggest that the apparent thermodynamic singularity of real liquid water in the supercooled region at about 228 K is caused by an approach to the spinodal of the first (lowest density) liquid-liquid phase transition. The well-known density maximum of liquid water at 277 K is related to the second liquid-liquid phase transition, which is located at positive pressures with a critical point close to the maximum. A possible order parameter and the universality class of liquid-liquid phase transitions in one-component fluids are discussed.

  6. Liquid-liquid phase transitions and water-like anomalies in liquids

    NASA Astrophysics Data System (ADS)

    Lascaris, Erik

    In this thesis we employ computer simulations and statistical physics to understand the origin of liquid-liquid phase transitions and their relationship with anomalies typical of liquid water. Compared with other liquids, water has many anomalies. For example the density anomaly: when water is cooled below 4 °C the density decreases rather than increases. This and other anomalies have also been found to occur in a few other one-component liquids, sometimes in conjunction with the existence of a liquid-liquid phase transition (LLPT) between a low-density liquid (LDL) and a high-density liquid (HDL). Using simple models we explain how these anomalies arise from the presence of two competing length scales. As a specific example we investigate the cut ramp potential, where we show the importance of "competition" in this context, and how one length scale can sometimes be zero. When there is a clear energetic preference for either LDL or HDL for all pressures and temperatures, then there is insufficient competition between the two liquid structures and no anomalies occur. From the simple models it also follows that anomalies can occur without the presence of a LLPT and vice versa. It remains therefore unclear if water has a LLPT that ends in a liquid-liquid critical point (LLCP), a hypothesis that was first proposed based on simulations of the ST2 water model. We confirm the existence of a LLCP in this model using finite size scaling and the Challa-Landau-Binder parameter, and show that the LLPT is not a liquid-crystal transition, as has recently been suggested. Previous research has indicated the possible existence of a LLCP in liquid silica. We perform a detailed analysis of two different silica models (WAC and BKS) at temperatures much lower than was previously simulated. Within the accessible temperature range we find no LLCP in either model, although in the case of WAC potential it is closely approached. We compare our results with those obtained for other

  7. Use of L-edge X-ray absorption spectroscopy to characterize multiple valence states of 3 d transition metals; a new probe for mineralogical and geochemical research

    NASA Astrophysics Data System (ADS)

    Cressey, G.; Henderson, C. M. B.; van der Laan, G.

    1993-07-01

    2 p ( L 2,3) X-ray absorption spectra are presented for a range of minerals to demonstrate the usefulness of L-edge spectroscopy as a symmetry- and valenceselective probe. 2 p XAS provides a sensitive fingerprint of the electronic states of 3 d transition metals and can be applied to phases containing mixtures of such elements. Calculated spectra for 3 d n → 2 p 5 3 d n+1 transitions provide a basis for the interpretation of the measured spectra. Thus, in principle, multiple valence states of a particular 3 d metal can be precisely characterized from a single L-edge spectrum. Examples of vanadium L-edge spectra are presented for a range of minerals; these complex spectra hold information concerning the presence of vanadium in multiple valence states. The Cu L-edge spectrum of sulvanite (Cu3 VS4) indicates the presence of both Cu+ and Cu2+; the V L-edge spectrum of the same sample shows that both V2+ and V5+ are present. Spectral simulations representing mixtures of Fe d 5 and Fe d 6 states are used to quantify Fe3+/ ∑Fe in a spinel, a glass, and an amphibole, all of which contain Fe as a major component. To illustrate the sensitivity of 2 p XAS in a dilute system, the Fe L-edge spectrum of amethyst ( α-SiO2: Fe) has been recorded; this spectrum shows that ˜68% of the Fe in amethyst is Fe2+, and ˜32% is Fe3+. Although previous studies on amethyst using other spectroscopic methods cite evidence for Fe4+, there is no indication in the L-edge spectrum for Fe4+ in amethyst. Comparison of theoretical and experimental spectra not only allows the valence states of 3 d ions to be recognised, but also provides site-symmetry information and crystal field parameters for each ion site.

  8. Effect of confinement on the liquid-liquid phase transition of supercooled water.

    PubMed

    Brovchenko, I; Oleinikova, A

    2007-06-07

    We report on an observation of the phase transition between two liquid phases of supercooled confined water in simulations. The temperature of the liquid-liquid transition of water at zero pressure slightly decreases due to confinement in the hydrophobic pore. The hydrophilic confinement affects this temperature in the opposite direction and shifts the critical point of the liquid-liquid transition to a higher pressure. As a result, in a strongly hydrophilic pore the liquid-liquid phase transition becomes continuous at zero pressure, indicating the shift of its critical point from negative to a positive pressure. These findings indicate that experimental studies of water confined in the pores of various hydrophobicity/hydrophilicity may clarify the location of the liquid-liquid critical point of bulk water.

  9. Metastable liquid-liquid transition in a molecular model of water

    NASA Astrophysics Data System (ADS)

    Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang; Car, Roberto; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.

    2014-06-01

    Liquid water's isothermal compressibility and isobaric heat capacity, and the magnitude of its thermal expansion coefficient, increase sharply on cooling below the equilibrium freezing point. Many experimental, theoretical and computational studies have sought to understand the molecular origin and implications of this anomalous behaviour. Of the different theoretical scenarios put forward, one posits the existence of a first-order phase transition that involves two forms of liquid water and terminates at a critical point located at deeply supercooled conditions. Some experimental evidence is consistent with this hypothesis, but no definitive proof of a liquid-liquid transition in water has been obtained to date: rapid ice crystallization has so far prevented decisive measurements on deeply supercooled water, although this challenge has been overcome recently. Computer simulations are therefore crucial for exploring water's structure and behaviour in this regime, and have shown that some water models exhibit liquid-liquid transitions and others do not. However, recent work has argued that the liquid-liquid transition has been mistakenly interpreted, and is in fact a liquid-crystal transition in all atomistic models of water. Here we show, by studying the liquid-liquid transition in the ST2 model of water with the use of six advanced sampling methods to compute the free-energy surface, that two metastable liquid phases and a stable crystal phase exist at the same deeply supercooled thermodynamic condition, and that the transition between the two liquids satisfies the thermodynamic criteria of a first-order transition. We follow the rearrangement of water's coordination shell and topological ring structure along a thermodynamically reversible path from the low-density liquid to cubic ice. We also show that the system fluctuates freely between the two liquid phases rather than crystallizing. These findings provide unambiguous evidence for a liquid-liquid transition in

  10. Metastable liquid-liquid transition in a molecular model of water.

    PubMed

    Palmer, Jeremy C; Martelli, Fausto; Liu, Yang; Car, Roberto; Panagiotopoulos, Athanassios Z; Debenedetti, Pablo G

    2014-06-19

    Liquid water's isothermal compressibility and isobaric heat capacity, and the magnitude of its thermal expansion coefficient, increase sharply on cooling below the equilibrium freezing point. Many experimental, theoretical and computational studies have sought to understand the molecular origin and implications of this anomalous behaviour. Of the different theoretical scenarios put forward, one posits the existence of a first-order phase transition that involves two forms of liquid water and terminates at a critical point located at deeply supercooled conditions. Some experimental evidence is consistent with this hypothesis, but no definitive proof of a liquid-liquid transition in water has been obtained to date: rapid ice crystallization has so far prevented decisive measurements on deeply supercooled water, although this challenge has been overcome recently. Computer simulations are therefore crucial for exploring water's structure and behaviour in this regime, and have shown that some water models exhibit liquid-liquid transitions and others do not. However, recent work has argued that the liquid-liquid transition has been mistakenly interpreted, and is in fact a liquid-crystal transition in all atomistic models of water. Here we show, by studying the liquid-liquid transition in the ST2 model of water with the use of six advanced sampling methods to compute the free-energy surface, that two metastable liquid phases and a stable crystal phase exist at the same deeply supercooled thermodynamic condition, and that the transition between the two liquids satisfies the thermodynamic criteria of a first-order transition. We follow the rearrangement of water's coordination shell and topological ring structure along a thermodynamically reversible path from the low-density liquid to cubic ice. We also show that the system fluctuates freely between the two liquid phases rather than crystallizing. These findings provide unambiguous evidence for a liquid-liquid transition in

  11. Thermodynamic precursors, liquid-liquid transitions, dynamic and topological anomalies in densified liquid germania

    SciTech Connect

    Pacaud, F.; Micoulaut, M.

    2015-08-14

    The thermodynamic, dynamic, structural, and rigidity properties of densified liquid germania (GeO{sub 2}) have been investigated using classical molecular dynamics simulation. We construct from a thermodynamic framework an analytical equation of state for the liquid allowing the possible detection of thermodynamic precursors (extrema of the derivatives of the free energy), which usually indicate the possibility of a liquid-liquid transition. It is found that for the present germania system, such precursors and the possible underlying liquid-liquid transition are hidden by the slowing down of the dynamics with decreasing temperature. In this respect, germania behaves quite differently when compared to parent tetrahedral systems such as silica or water. We then detect a diffusivity anomaly (a maximum of diffusion with changing density/volume) that is strongly correlated with changes in coordinated species, and the softening of bond-bending (BB) topological constraints that decrease the liquid rigidity and enhance transport. The diffusivity anomaly is finally substantiated from a Rosenfeld-type scaling law linked to the pair correlation entropy, and to structural relaxation.

  12. ab initio study of 3d transition metal-doping effects in rutile-TiO2: Role of bandgap tunability in conductivity behaviour

    NASA Astrophysics Data System (ADS)

    Saini, Mahesh; Kumar, Mohit; Som, Tapobrata

    2017-10-01

    3d transition metal (TM)-doping into 2 × 2 × 2 supercell of rutile-TiO2 has been studied by ab initio band structure calculations based on self-consistent plane-wave method within the first-principle formalism. As a result of doping, 3d states of dopants hybridize with the O 2p and Ti 3d states to provide impurity energy levels, which either modify the valence (conduction) band and/or appear separately in the bandgap of TiO2. We have found that the intermediate impurity energy level shifts towards the valence band (VB) as the atomic number of dopants increases from V to Zn. Band structure calculations reveal that undoped, Sc, Mn, Fe, Co, Ni, Cu, and Zn-doping show the p-type conductivity, whereas doping of V, and Cr in TiO2 lead to the n-type conductivity. On the other hand, for Sc, Cu, and Zn-doping, the Fermi level penetrates into the VB, causing some of the states to appear below the Fermi level which are completely filled with electrons and in turn show inverse Burstein-Moss (BM) effect. As a matter of fact, we have not found BM effect in any of the 3d TM doping case.

  13. Application of ATHLET/DYN3D coupled codes system for fast liquid metal cooled reactor steady state simulation

    NASA Astrophysics Data System (ADS)

    Ivanov, V.; Samokhin, A.; Danicheva, I.; Khrennikov, N.; Bouscuet, J.; Velkov, K.; Pasichnyk, I.

    2017-01-01

    In this paper the approaches used for developing of the BN-800 reactor test model and for validation of coupled neutron-physic and thermohydraulic calculations are described. Coupled codes ATHLET 3.0 (code for thermohydraulic calculations of reactor transients) and DYN3D (3-dimensional code of neutron kinetics) are used for calculations. The main calculation results of reactor steady state condition are provided. 3-D model used for neutron calculations was developed for start reactor BN-800 load. The homogeneous approach is used for description of reactor assemblies. Along with main simplifications, the main reactor BN-800 core zones are described (LEZ, MEZ, HEZ, MOX, blankets). The 3D neutron physics calculations were provided with 28-group library, which is based on estimated nuclear data ENDF/B-7.0. Neutron SCALE code was used for preparation of group constants. Nodalization hydraulic model has boundary conditions by coolant mass-flow rate for core inlet part, by pressure and enthalpy for core outlet part, which can be chosen depending on reactor state. Core inlet and outlet temperatures were chosen according to reactor nominal state. The coolant mass flow rate profiling through the core is based on reactor power distribution. The test thermohydraulic calculations made with using of developed model showed acceptable results in coolant mass flow rate distribution through the reactor core and in axial temperature and pressure distribution. The developed model will be upgraded in future for different transient analysis in metal-cooled fast reactors of BN type including reactivity transients (control rods withdrawal, stop of the main circulation pump, etc.).

  14. First-order insulator-to-metal Mott transition in the paramagnetic 3D system GaTa4Se8.

    PubMed

    Camjayi, A; Acha, C; Weht, R; Rodríguez, M G; Corraze, B; Janod, E; Cario, L; Rozenberg, M J

    2014-08-22

    The nature of the Mott transition in the absence of any symmetry breaking remains a matter of debate. We study the correlation-driven insulator-to-metal transition in the prototypical 3D Mott system GaTa(4)Se(8), as a function of temperature and applied pressure. We report novel experiments on single crystals, which demonstrate that the transition is of first order and follows from the coexistence of two states, one insulating and one metallic, that we toggle with a small bias current. We provide support for our findings by contrasting the experimental data with calculations that combine local density approximation with dynamical mean-field theory, which are in very good agreement.

  15. 4f-3d interaction and magnetic anisotropy in ThMn12-type rare-earth transition-metal compounds

    NASA Astrophysics Data System (ADS)

    de Boer, F. R.; Zhao, Z. G.; Buschow, K. H. J.

    1996-05-01

    Rare-earth (R) transition-metal (T) compounds of the R(T,M)12-type with R=Y or one of the heavy-rare-earth elements, T=Fe or Co and M=Ti, V, Mo or Si, have been studied at 4.2 K in the Amsterdam High-Field Installation in magnetic fields up to 38 T and at temperatures between 4.2 and 1000 K in other magnetometers. The 4f-3d interaction is derived from magnetization measurements on single-crystalline particles that are free to rotate in the applied fields. The stabilizing element M is shown to have a pronounced influence on the 4f-3d interaction strength in these compounds. The large variation in Curie temperatures of the Y compounds and the different types of magnetic anisotropy found in the Y compounds demonstrate that the element M plays an important role in establishing these properties as well.

  16. On the transition towards slow manifold in shallow-water and 3D Euler equations in a rotating frame

    NASA Technical Reports Server (NTRS)

    Mahalov, A.

    1994-01-01

    The long-time, asymptotic state of rotating homogeneous shallow-water equations is investigated. Our analysis is based on long-time averaged rotating shallow-water equations describing interactions of large-scale, horizontal, two-dimensional motions with surface inertial-gravity waves field for a shallow, uniformly rotating fluid layer. These equations are obtained in two steps: first by introducing a Poincare/Kelvin linear propagator directly into classical shallow-water equations, then by averaging. The averaged equations describe interaction of wave fields with large-scale motions on time scales long compared to the time scale 1/f(sub o) introduced by rotation (f(sub o)/2-angular velocity of background rotation). The present analysis is similar to the one presented by Waleffe (1991) for 3D Euler equations in a rotating frame. However, since three-wave interactions in rotating shallow-water equations are forbidden, the final equations describing the asymptotic state are simplified considerably. Special emphasis is given to a new conservation law found in the asymptotic state and decoupling of the dynamics of the divergence free part of the velocity field. The possible rising of a decoupled dynamics in the asymptotic state is also investigated for homogeneous turbulence subjected to a background rotation. In our analysis we use long-time expansion, where the velocity field is decomposed into the 'slow manifold' part (the manifold which is unaffected by the linear 'rapid' effects of rotation or the inertial waves) and a formal 3D disturbance. We derive the physical space version of the long-time averaged equations and consider an invariant, basis-free derivation. This formulation can be used to generalize Waleffe's (1991) helical decomposition to viscous inhomogeneous flows (e.g. problems in cylindrical geometry with no-slip boundary conditions on the cylinder surface and homogeneous in the vertical direction).

  17. Self-assembled dynamic 3D fingerprints in liquid-crystal coatings towards controllable friction and adhesion.

    PubMed

    Liu, Danqing; Broer, Dirk J

    2014-04-25

    Chiral-nematic polymer network coatings form a "fingerprint" texture through self-assembly. For this purpose the molecular helix of the coating is oriented parallel to the substrate. The coating has a flat surface but when actuated by light in the presence of a copolymerized azobenzene compound, 3D fingerprint structures appear in the coating. The helix forms protrusions at the positions where the molecules are aligned parallel to the surface and withdraws at the positions where the orientation is perpendicular. This process proceeds rapidly and is reversible, that is, the fingerprint-shaped protrusions disappear when the light is switched off. The texture in the on-state resembles that of a human fingerprint and is used to manipulate the gripping friction of a robotic finger. The friction coefficient drops by a factor of four to five when the fingerprint switched on because of reduced surface contacts.

  18. Liquid-liquid transition without macroscopic phase separation in a water-glycerol mixture

    NASA Astrophysics Data System (ADS)

    Murata, Ken-Ichiro; Tanaka, Hajime

    2012-05-01

    The existence of more than two liquid states in a single-component substance and the ensuing liquid-liquid transitions (LLTs) has attracted considerable attention because of its counterintuitive nature and its importance in the fundamental understanding of the liquid state. Here we report direct experimental evidence for a genuine (isocompositional) LLT without macroscopic phase separation in an aqueous solution of glycerol. We show that liquid I transforms into liquid II by way of two types of kinetics: nucleation and growth, and spinodal decomposition. Although liquid II is metastable against crystallization, we could access both its static and dynamical properties experimentally. We find that liquids I and II differ in density, refractive index, structure, hydrogen bonding state, glass transition temperature and fragility, and that the transition between the two liquids is mainly driven by the local structuring of water rather than of glycerol, suggesting a link to a plausible LLT inpure water.

  19. A rapid one-pot synthesis of pyrido[2,3-d]pyrimidine derivatives using Brønsted-acidic ionic liquid as catalyst.

    PubMed

    Nia, Roghayeh Hossein; Mamaghani, Manouchehr; Tabatabaeian, Khalil; Shirini, Farhad; Rassa, Mehdi

    2013-01-01

    Pyrido[2,3-d]pyrimidine derivatives were synthesized regioselectivly in good to high yields by one-pot three-component condensation of 6-amino-2-(methylthio)pyrimidin-4(3H)-one, aromatic aldehydes and ethylcyanoacetate or meldrum's acid using 1,2-dimethyl-N-butanesulfonic acid imidazolium hydrogen sulfate ([DMBSI]HSO4) Brønsted-acidic ionic liquid as catalyst. Solvent-free mild reaction conditions, short reaction times, easy work-up, and reusability of the catalyst are the main advantages of this protocol.

  20. Bond orientational order in liquids: Towards a unified description of water-like anomalies, liquid-liquid transition, glass transition, and crystallization: Bond orientational order in liquids.

    PubMed

    Tanaka, Hajime

    2012-10-01

    There are at least three fundamental states of matter, depending upon temperature and pressure: gas, liquid, and solid (crystal). These states are separated by first-order phase transitions between them. In both gas and liquid phases a complete translational and rotational symmetry exist, whereas in a solid phase both symmetries are broken. In intermediate phases between liquid and solid, which include liquid crystal and plastic crystal phases, only one of the two symmetries is preserved. Among the fundamental states of matter, the liquid state is the most poorly understood. We argue that it is crucial for a better understanding of liquids to recognize that a liquid generally has the tendency to have a local structural order and its presence is intrinsic and universal to any liquid. Such structural ordering is a consequence of many-body correlations, more specifically, bond angle correlations, which we believe are crucial for the description of the liquid state. We show that this physical picture may naturally explain difficult unsolved problems associated with the liquid state, such as anomalies of water-type liquids (water, Si, Ge, ...), liquid-liquid transition, liquid-glass transition, crystallization and quasicrystal formation, in a unified manner. In other words, we need a new order parameter representing a low local free-energy configuration, which is a bond orientational order parameter in many cases, in addition to a density order parameter for the physical description of these phenomena. Here we review our two-order-parameter model of liquid and consider how transient local structural ordering is linked to all of the above-mentioned phenomena. The relationship between these phenomena is also discussed.

  1. Application of the RNS3D Code to a Circular-Rectangular Transition Duct With and Without Inlet Swirl and Comparison with Experiments

    NASA Technical Reports Server (NTRS)

    Cavicchi, Richard H.

    1999-01-01

    Circular-rectangular transition ducts are used between engine exhausts and nozzles with rectangular cross sections that are designed for high performance aircraft. NASA Glenn Research Center has made experimental investigations of a series of circular-rectangular transition ducts to provide benchmark flow data for comparison with numerical calculations. These ducts are all designed with superellipse cross sections to facilitate grid generation. In response to this challenge, the three-dimensional RNS3D code has been applied to one of these transition ducts. This particular duct has a length-to-inlet diameter ratio of 1.5 and an exit-plane aspect ratio of 3.0. The inlet Mach number is 0.35. Two GRC experiments and the code were run for this duct without inlet swirl. One GRC experiment and the code were also run with inlet swirl. With no inlet swirl the code was successful in predicting pressures and secondary flow conditions, including a pair of counter-rotating vortices at both sidewalls of the exit plane. All these phenomena have been reported from the two GRC experiments. However, these vortices were suppressed in the one experiment when inlet swirl was used; whereas the RNS3D code still predicted them. The experiment was unable to provide data near the sidewalls, the very region where the vortices were predicted.

  2. Interplay of the Glass Transition and the Liquid-Liquid Phase Transition in Water

    PubMed Central

    Giovambattista, Nicolas; Loerting, Thomas; Lukanov, Boris R.; Starr, Francis W.

    2012-01-01

    Water has multiple glassy states, often called amorphous ices. Low-density (LDA) and high-density (HDA) amorphous ice are separated by a dramatic, first-order like phase transition. It has been argued that the LDA-HDA transformation connects to a first-order liquid-liquid phase transition (LLPT) above the glass transition temperature Tg. Direct experimental evidence of the LLPT is challenging to obtain, since the LLPT occurs at conditions where water rapidly crystallizes. In this work, we explore the implications of a LLPT on the pressure dependence of Tg(P) for LDA and HDA by performing computer simulations of two water models – one with a LLPT, and one without. In the absence of a LLPT, Tg(P) for all glasses nearly coincide. When there is a LLPT, different glasses exhibit dramatically different Tg(P) which are directly linked with the LLPT. Available experimental data for Tg(P) are only consistent with the scenario including a LLPT. PMID:22550566

  3. Capillary forces exerted by liquid drops caught between crossed cylinders. A 3-D meniscus problem with free contact line

    NASA Technical Reports Server (NTRS)

    Patzek, T. W.; Scriven, L. E.

    1982-01-01

    The Young-Laplace equation is solved for three-dimensional menisci between crossed cylinders, with either the contact line fixed or the contact angle prescribed, by means of the Galerkin/finite element method. Shapes are computed, and with them the practically important quantities: drop volume, wetted area, capillary pressure force, surface tension force, and the total force exerted by the drop on each cylinder. The results show that total capillary force between cylinders increases with decreasing contact angle, i.e. with better wetting. Capillary force is also increases with decreasing drop volume, approaching an asymptotic limit. However, the wetted area on each cylinder decreases with decreasing drop volume, which raises the question of the optimum drop volume to strive for, when permanent bonding is sought from solidified liquid. For then the strength of the bond is likely to depend upon the area of contact, which is the wetted area when the bonding agent was introduced in liquid form.

  4. Polymorphism of iron at high pressure: A 3D phase-field model for displacive transitions with finite elastoplastic deformations

    NASA Astrophysics Data System (ADS)

    Vattré, A.; Denoual, C.

    2016-07-01

    A thermodynamically consistent framework for combining nonlinear elastoplasticity and multivariant phase-field theory is formulated at large strains. In accordance with the Clausius-Duhem inequality, the Helmholtz free energy and time-dependent constitutive relations give rise to displacive driving forces for pressure-induced martensitic phase transitions in materials. Inelastic forces are obtained by using a representation of the energy landscape that involves the concept of reaction pathways with respect to the point group symmetry operations of crystal lattices. On the other hand, additional elastic forces are derived for the most general case of large strains and rotations, as well as nonlinear, anisotropic, and different elastic pressure-dependent properties of phases. The phase-field formalism coupled with finite elastoplastic deformations is implemented into a three-dimensional Lagrangian finite element approach and is applied to analyze the iron body-centered cubic (α-Fe) into hexagonal close-packed (ɛ-Fe) phase transitions under high hydrostatic compression. The simulations exhibit the major role played by the plastic deformation in the morphological and microstructure evolution processes. Due to the strong long-range elastic interactions between variants without plasticity, a forward α → ɛ transition is energetically unfavorable and remains incomplete. However, plastic dissipation releases considerably the stored strain energy, leading to the α ↔ ɛ ↔α‧ (forward and reverse) polymorphic phase transformations with an unexpected selection of variants.

  5. The 3D Kasteleyn transition in dipolar spin ice: a numerical study with the conserved monopoles algorithm

    NASA Astrophysics Data System (ADS)

    Baez, M. L.; Borzi, R. A.

    2017-02-01

    We study the three-dimensional Kasteleyn transition in both nearest neighbours and dipolar spin ice models using an algorithm that conserves the number of excitations. We first limit the interactions range to nearest neighbours to test the method in the presence of a field applied along ≤ft[1 0 0\\right] , and then focus on the dipolar spin ice model. The effect of dipolar interactions, which is known to be greatly self screened at zero field, is particularly strong near full polarization. It shifts the Kasteleyn transition to lower temperatures, which decreases  ≈0.4 K for the parameters corresponding to the best known spin ice materials, \\text{D}{{\\text{y}}2}\\text{T}{{\\text{i}}2}{{\\text{O}}7} and \\text{H}{{\\text{o}}2}\\text{T}{{\\text{i}}2}{{\\text{O}}7} . This shift implies effective dipolar fields as big as 0.05 T opposing the applied field, and thus favouring the creation of ‘strings’ of reversed spins. We compare the reduction in the transition temperature with results in previous experiments, and study the phenomenon quantitatively using a simple molecular field approach. Finally, we relate the presence of the effective residual field to the appearance of string-ordered phases at low fields and temperatures, and we check numerically that for fields applied along ≤ft[1 0 0\\right] there are only three different stable phases at zero temperature.

  6. The 3D Kasteleyn transition in dipolar spin ice: a numerical study with the conserved monopoles algorithm.

    PubMed

    Baez, M L; Borzi, R A

    2017-02-08

    We study the three-dimensional Kasteleyn transition in both nearest neighbours and dipolar spin ice models using an algorithm that conserves the number of excitations. We first limit the interactions range to nearest neighbours to test the method in the presence of a field applied along [Formula: see text], and then focus on the dipolar spin ice model. The effect of dipolar interactions, which is known to be greatly self screened at zero field, is particularly strong near full polarization. It shifts the Kasteleyn transition to lower temperatures, which decreases  ≈0.4 K for the parameters corresponding to the best known spin ice materials, [Formula: see text] and [Formula: see text]. This shift implies effective dipolar fields as big as 0.05 T opposing the applied field, and thus favouring the creation of 'strings' of reversed spins. We compare the reduction in the transition temperature with results in previous experiments, and study the phenomenon quantitatively using a simple molecular field approach. Finally, we relate the presence of the effective residual field to the appearance of string-ordered phases at low fields and temperatures, and we check numerically that for fields applied along [Formula: see text] there are only three different stable phases at zero temperature.

  7. Granular Solid-liquid Transition: Experiment and Simulation

    NASA Astrophysics Data System (ADS)

    Fei, M.; Xu, X.; Sun, Q.

    2015-12-01

    Granular media are amorphous materials, which differs from traditional solid or liquid. In different circumstance, granular behavior varies from solid-like to liquid-like, and the transitions between these regimes are always related to many complex natural progresses such as the failure of soil foundation and the occurrence of landslide and debris flow. The mechanic of elastic instability during the transition from solid-like to liquid-like regime, and the quantitative description of irreversible deformation during flow are the key problems to interpret these transition phenomena. In this work, we developed a continuum model with elastic stable condition and irreversible flow rule of granular material based on a thermal dynamical model, the Two-Granular-Temperature model (TGT). Since infinitesimal elastic deformation in solid-like regime and significant plastic large deformation in liquid-like regime can coexist in the granular solid-liquid transition process, the material point method (MPM) was used to build an effective numerical model. Collapse of rectangular granular pile contains both the transition from granular solid to granular liquid and the inverse process, thus in this work we carried out collapse experiment with clay particles, and simulated the experiment with our continuum model and an open-source DEM model YADE to study the transition processes. Results between experiment and simulations were compared and good agreements on collapse shape and velocity profiles were achieved, and the new model proposed in this work seems to work well on the description of granular solid-liquid transition.

  8. Spin-Liquid-to-Spin-Liquid Transition in Kitaev Magnets Driven by Fractionalization.

    PubMed

    Nasu, Joji; Kato, Yasuyuki; Yoshitake, Junki; Kamiya, Yoshitomo; Motome, Yukitoshi

    2017-03-31

    While phase transitions between magnetic analogs of the three states of matter-a long-range ordered state, paramagnet, and spin liquid-are extensively studied, the possibility of "liquid-liquid" transitions, namely, between different spin liquids, remains elusive. By introducing the additional Ising coupling into the honeycomb Kitaev model with bond asymmetry, we discover that the Kitaev spin liquid turns into a spin-nematic quantum paramagnet before a magnetic order is established by the Ising coupling. The quantum phase transition between the two liquid states accompanies a topological change driven by fractionalized excitations, the Z_{2} gauge fluxes, and is of first order. At finite temperatures, this yields a persisting first-order transition line that terminates at a critical point located deep inside the regime where quantum spins are fractionalized. It is suggested that similar transitions may occur in other perturbed Kitaev magnets with bond asymmetry.

  9. 3D numerical modeling of the lateral transition between viscous overthrusting and folding with application to the Helvetic nappe system

    NASA Astrophysics Data System (ADS)

    Spitz, Richard; Schmalholz, Stefan; Kaus, Boris

    2016-04-01

    The Helvetic nappe system of the European Alps is generally described as a complex of fold and thrust belts. While the overall geology of the system has been studied in detail, the understanding of the tectonic development and mechanical interconnection between overthrusting and folding is still incomplete. One clue comes from the mechanical stratigraphy and the corresponding lateral transition from overthrusting to folding, which is characteristic for the Helvetic nappe system. We employ a three-dimensional numerical model with linear and non-linear viscous rheology to investigate the control of the lateral variation in the thickness of a weak detachment horizon on the transition from folding to overthrusting during continental shortening. The model configuration is based on published work based on 2D numerical simulations. The simulations are conducted with the three-dimensional staggered-grid finite difference code LaMEM (Lithosphere and Mantle Evolution Model), which allows for coupled nonlinear thermo-mechanical modeling of lithospheric deformation with visco-elasto-plastic rheology and computation on massive parallel machines. Our model configuration consists of a stiff viscous layer, with a pre-existing weak zone, resting within a weaker viscous matrix. The reference viscosity ratio μL/μM (for the same strain rate) between the layer and matrix ranges from 10 to 200. The simulations were run with several distinct initial geometries by altering the thickness of the detachment horizon below the stiff layer across the configurations. Shortening with a constant bulk rate is induced by the prescription of a horizontal velocity on one side of the model. The first results of our simulations highlight the general importance of the initial geometry on the lateral transition from overthrusting to folding. Additionally, models with a stepwise lateral variation of the detachment horizon indicate a fold development orthogonal to the main compressional axis.

  10. Origin of enhanced visible-light photocatalytic activity of transition-metal (Fe, Cr and Co)-doped CeO2: effect of 3 d orbital splitting

    NASA Astrophysics Data System (ADS)

    Yang, Ke; Li, Dong-Feng; Huang, Wei-Qing; Xu, Liang; Huang, Gui-Fang; Wen, Shuangchun

    2017-01-01

    Enhanced visible-light photocatalytic activity of transition-metal-doped ceria (CeO2) nanomaterials has experimentally been demonstrated, whereas there are very few reports mentioning the mechanism of this behavior. Here, we use first-principles calculations to explore the origin of enhanced photocatalytic performance of CeO2 doped with transition metal impurities (Fe, Cr and Co). When a transition metal atom substitutes a Ce atom into CeO2, t 2g and e g levels of 3 d orbits appear in the middle of band gap owing to the effect of cubic ligand field, and the former is higher than latter. Interestingly, t 2g subset of FeCe (CoCe and CrCe)-Vo-CeO2 splits into two parts: one merges into the conduction band, the other as well as e g will remain in the gap, because O vacancy defect adjacent to transition metal atom will break the symmetry of cubic ligand field. These e g and t 2g levels in the band gap are beneficial for absorbing visible-light and enhancing quantum efficiency because of forbidden transition, which is one key factor for enhanced visible-light photocatalytic activity. The band gap narrowing also leads to a redshift of optical absorbance and high photoactivity. These findings can rationalize the available experimental results and provide some new insights for designing CeO2-based photocatalysts with high photocatalytic performance.

  11. New opportunities for quantitative and time efficient 3D MRI of liquid and solid electrochemical cell components: Sectoral Fast Spin Echo and SPRITE.

    PubMed

    Romanenko, Konstantin; Forsyth, Maria; O'Dell, Luke A

    2014-11-01

    The ability to image electrochemical processes in situ using nuclear magnetic resonance imaging (MRI) offers exciting possibilities for understanding and optimizing materials in batteries, fuel cells and supercapacitors. In these applications, however, the quality of the MRI measurement is inherently limited by the presence of conductive elements in the cell or device. To overcome related difficulties, optimal methodologies have to be employed. We show that time-efficient three dimensional (3D) imaging of liquid and solid lithium battery components can be performed by Sectoral Fast Spin Echo and Single Point Imaging with T1 Enhancement (SPRITE), respectively. The former method is based on the generalized phase encoding concept employed in clinical MRI, which we have adapted and optimized for materials science and electrochemistry applications. Hard radio frequency pulses, short echo spacing and centrically ordered sectoral phase encoding ensure accurate and time-efficient full volume imaging. Mapping of density, diffusivity and relaxation time constants in metal-containing liquid electrolytes is demonstrated. 1, 2 and 3D SPRITE approaches show strong potential for rapid high resolution (7)Li MRI of lithium electrode components. Copyright © 2014 Elsevier Inc. All rights reserved.

  12. PIV Measurement of Transient 3-D (Liquid and Gas Phases) Flow Structures Created by a Spreading Flame over 1-Propanol

    NASA Technical Reports Server (NTRS)

    Hassan, M. I.; Kuwana, K.; Saito, K.

    2001-01-01

    In the past, we measured three-D flow structure in the liquid and gas phases that were created by a spreading flame over liquid fuels. In that effort, we employed several different techniques including our original laser sheet particle tracking (LSPT) technique, which is capable of measuring transient 2-D flow structures. Recently we obtained a state-of-the-art integrated particle image velocimetry (IPIV), whose function is similar to LSPT, but it has an integrated data recording and processing system. To evaluate the accuracy of our IPIV system, we conducted a series of flame spread tests using the same experimental apparatus that we used in our previous flame spread studies and obtained a series of 2-D flow profiles corresponding to our previous LSPT measurements. We confirmed that both LSPT and IPIV techniques produced similar data, but IPIV data contains more detailed flow structures than LSPT data. Here we present some of newly obtained IPIV flow structure data, and discuss the role of gravity in the flame-induced flow structures. Note that the application of IPIV to our flame spread problems is not straightforward, and it required several preliminary tests for its accuracy including this IPIV comparison to LSPT.

  13. A 729 nm laser with ultra-narrow linewidth for probing 4S 1/2-3D 5/2 clock transition of 40Ca +

    NASA Astrophysics Data System (ADS)

    Guan, Hua; Liu, Qu; Huang, Yao; Guo, Bin; Qu, Wancheng; Cao, Jian; Huang, Guilong; Huang, Xueren; Gao, Kelin

    2011-01-01

    A Coherent Inc. Ti:sapphire laser MBR-110 is locked to a temperature-controlled high finesse Fabry-Perot cavity supported on an isolated platform. The linewidth is measured by locking the laser to another similar super-cavity at the same time and the heterodyne beatnote between two laser beams that locked to different cavities determines the linewidth. The result shows that the laser's linewidth is suppressed to be 41 Hz. The long-term drift is measured with a femtosecond comb and determined to be ~ 0.1 Hz/s. This laser is used to probe the 4S 1/2-3D 5/2 clock transition of a single 40Ca + ion. The Zeeman components of the clock transition with a linewidth of 160 Hz have been observed.

  14. The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II.

    PubMed

    Limmer, David T; Chandler, David

    2013-06-07

    This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys. 135, 134503 (2011) and preprint arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

  15. The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II

    SciTech Connect

    Limmer, David T.; Chandler, David

    2013-06-07

    This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys.135, 134503 (2011) and preprint http://arxiv.org/abs/arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-like crystal phase. The time scales for crystallization in these systems far exceed those of structural relaxation in the supercooled metastable liquid. We show how this wide separation in time scales produces an illusion of a low-temperature liquid-liquid transition. The phenomenon suggesting metastability of two distinct liquid phases is actually coarsening of the ordered ice-like phase, which we elucidate using both analytical theory and computer simulation. For the latter, we describe robust methods for computing reversible free energy surfaces, and we consider effects of electrostatic boundary conditions. We show that sensible alterations of models and boundary conditions produce no qualitative changes in low-temperature phase behaviors of these systems, only marginal changes in equations of state. On the other hand, we show that altering sampling time scales can produce large and qualitative non-equilibrium effects. Recent reports of evidence of a liquid-liquid critical point in computer simulations of supercooled water are considered in this light.

  16. Glass phase and other multiple liquid-to-liquid transitions resulting from two-liquid phase competition

    NASA Astrophysics Data System (ADS)

    Tournier, Robert F.

    2016-11-01

    Melt supercooling leads to glass formation. Liquid-to-liquid phase transitions are observed depending on thermal paths. Viscosity, density and surface tension thermal dependences measured at heating and subsequent cooling show hysteresis below a branching temperature and result from the competition of two-liquid phases separated by an enthalpy difference depending on temperature. The nucleation classical equation of these phases is completed by this enthalpy saving existing at all temperatures. The glass phase thermodynamic parameters and their thermal variation have already been determined in such a two-liquid model. They are used at high temperatures to predict liquid-to-liquid transitions in some metallic glass-forming melts.

  17. Pore-scale modeling of Capillary Penetration of Wetting Liquid into 3D Fibrous Media: A Critical Examination of Equivalent Capillary Concept

    NASA Astrophysics Data System (ADS)

    Palakurthi, Nikhil Kumar; Ghia, Urmila; Comer, Ken

    2013-11-01

    Capillary penetration of liquid through fibrous porous media is important in many applications such as printing, drug delivery patches, sanitary wipes, and performance fabrics. Historically, capillary transport (with a distinct liquid propagating front) in porous media is modeled using capillary-bundle theory. However, it is not clear if the capillary model (Washburn equation) describes the fluid transport in porous media accurately, as it assumes uniformity of pore sizes in the porous medium. The present work investigates the limitations of the applicability of the capillary model by studying liquid penetration through virtual fibrous media with uniform and non-uniform pore-sizes. For the non-uniform-pore fibrous medium, the effective capillary radius of the fibrous medium was estimated from the pore-size distribution curve. Liquid penetration into the 3D virtual fibrous medium at micro-scale was simulated using OpenFOAM, and the numerical results were compared with the Washburn-equation capillary-model predictions. Preliminary results show that the Washburn equation over-predicts the height rise in the early stages (purely inertial and visco-inertial stages) of capillary transport.

  18. Impact of the Interplanetary Magnetic Field rotation from North to South on the Alfven Transition Layer: 3D Global PIC Simulation

    NASA Astrophysics Data System (ADS)

    Cai, DongSheng; Lembege, Bertrand; Nishikawa, Ken-ichi

    2017-04-01

    Using a global 3D PIC simulation, the solar-terrestrial magnetosphere interaction has been analyzed focusing on the 3D magnetic cusp region. Our recent global simulation results (Cai et al., JGR 2015) have reproduced the main features of the magnetic cusp under a northward IMF configuration comparing with the three-year statistical observations of Cluster satellites (Lavraud et al., JGR, 2005). One of the most important features found in our simulation is the existence of the Alfven Transition Layer (ATL) where Alfven Mach number is nearly zero almost adjacent to the upper stagnant exterior cusp (SEC). Its width measured near the SEC within the meridian plane varies from 1 to 4 Re. From the magnetosheath to SEC, the plasma flows transit from super to sub-Alfvenic regime. Striking features observed in the simulation is the unique depleted funnel shape ATL starting from the high altitude dusk to low altitude dawn above the magnetic cusp in a northward IMF. Both the ion and electron flux enter and spiral into the cups region through this depleted ATL with possibly a curvature drift. Varying IMF from north to south through dusk-dawn direction, this ATL persists although it drastically shrinks. Especially, in the southward IMF, the ion flux enters into the cusp region through the complicated ATL and bounce back to the magnetosheath. ATL can help us to investigate the complex structures of the magnetic cusp.

  19. X-Ray Emission Spectra and Electronic Structures of Red Phosphorus, 3d Transition-Metal Phosphides and III V Compounds

    NASA Astrophysics Data System (ADS)

    Sugiura, Chikara

    1995-07-01

    The P Kβ emission spectra in fluorescence from red amorphous phosphorus, 3d transition-metal phosphides TiP, CrP, FeP, Fe2P, Fe3P, CoP, Co2P, Ni5P4, Ni2P, Ni3P, Cu3P, ZnP2 (black) and Zn3P2, and the semiconducting phosphides of the III-V type, BP, AlP, GaP and InP are measured with a high-resolution two-crystal vacuum spectrometer equipped with Ge(111) crystals. The influence of the metal atoms appears distinctly on the P Kβ fluorescence emission spectra. The measured spectra are compared with available X-ray emission and XPS valence-band spectra and theoretical energy-band calculations on a common energy scale. It is shown that considerable p-d, s mixing occurs in the valence bands of the 3d transition-metal phosphides and the P 3p states mix fairly with the P 3s states in the valence bands of red phosphorus, Gap and InP

  20. Tunable electronic and magnetic properties in germanene by alkali, alkaline-earth, group III and 3d transition metal atom adsorption.

    PubMed

    Li, Sheng-shi; Zhang, Chang-wen; Ji, Wei-xiao; Li, Feng; Wang, Pei-ji; Hu, Shu-jun; Yan, Shi-shen; Liu, Yu-shen

    2014-08-14

    We performed first-principles calculations to study the adsorption characteristics of alkali, alkali-earth, group III, and 3d transition-metal (TM) adatoms on germanene. We find that the adsorption of alkali or alkali-earth adatoms on germanene has minimal effects on geometry of germanene. The significant charge transfer from alkali adatoms to germanene leads to metallization of germanene, whereas alkali-earth adatom adsorption, whose interaction is a mixture of ionic and covalent, results in semiconducting behavior with an energy gap of 17-29 meV. For group III adatoms, they also bind germanene with mixed covalent and ionic bonding character. Adsorption characteristics of the transition metals (TMs) are rather complicated, though all TM adsorptions on germanene exhibit strong covalent bonding with germanene. The main contributions to the strong bonding are from the hybridization between the TM 3d and Ge pz orbitals. Depending on the induced-TM type, the adsorbed systems can exhibit metallic, half-metallic, or semiconducting behavior. Also, the variation trends of the dipole moment and work function with the adsorption energy across the different adatoms are discussed. These findings may provide a potential avenue to design new germanene-based devices in nanoelectronics.

  1. Aerogels with 3D ordered nanofiber skeletons of liquid-crystalline nanocellulose derivatives as tough and transparent insulators.

    PubMed

    Kobayashi, Yuri; Saito, Tsuguyuki; Isogai, Akira

    2014-09-22

    Aerogels of high porosity and with a large internal surface area exhibit outstanding performances as thermal, acoustic, or electrical insulators. However, most aerogels are mechanically brittle and optically opaque, and the structural and physical properties of aerogels strongly depend on their densities. The unfavorable characteristics of aerogels are intrinsic to their skeletal structures consisting of randomly interconnected spherical nanoparticles. A structurally new type of aerogel with a three-dimensionally ordered nanofiber skeleton of liquid-crystalline nanocellulose (LC-NCell) is now reported. This LC-NCell material is composed of mechanically strong, surface-carboxylated cellulose nanofibers dispersed in a nematic LC order. The LC-NCell aerogels are transparent and combine mechanical toughness and good insulation properties. These properties of the LC-NCell aerogels could also be readily controlled. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. 3D simulation of liquid-gas flows with contact lines and applications to drop impact on a fiber

    NASA Astrophysics Data System (ADS)

    Wang, Sheng; Desjardins, Olivier

    2016-11-01

    In this talk, we propose a numerical approach to simulate liquid-gas flows with contact lines, then, apply it to investigate drop impact on a horizontal fiber. This approach combines a conservative level set method to capture the interface, an immersed boundary method to represent the curved boundary, and a curvature boundary method to treat the contact lines. The simulation results are compared with experimental results. Two key aspects are investigated: the critical velocity for a drop to be captured by a fiber, and the topology of the impacting drop. Numerical results show good qualitative agreement with experiments in predicting the critical velocity. A regime map of drop topology based on the Weber number and drop-to-fiber diameter ratio is compared to the experimental results.

  3. 3D Global PIC simulation of Alfvenic transition layers at the cusp outer boundary during IMF rotations from north to south

    NASA Astrophysics Data System (ADS)

    Cai, D. S.; Lembege, B.; Esmaeili, A.; Nishikawa, K.

    2013-12-01

    Statistical experimental observations of the cusp boundaries from CLUSTER mission made by Lavraud et al. (2005) have clearly evidenced the presence of a transition layer inside the magnetosheath near the outer boundary of the cusp. This layer characterized by Log(MA)~ 1 allows a transition from super-Alfvenic to sub-Alfvenic bulk flow from the exterior to the interior side of the outer cusp and has been mainly observed experimentally under northward interplanetary magnetic field (IMF). The role of this layer is important in order to understand the flow variations (and later the entry and precipitation of particles) when penetrating the outer boundary of the cusp. In order to analyze this layer, a large 3D PIC simulation of the global solar wind-terrestrial magnetosphere interaction have been performed, and the attention has been focused on the cusp region and its nearby surrounding during IMF rotation from north to south. Present results retrieve quite well the presence of this layer within the meridian plane for exactly northward IMF, but its location differs in the sense that it is located slightly below the X reconnection region associated to the nearby magnetopause (above the outer boundary of the cusp). In order to clarify this question, an extensive study has been performed as follows: (i) a 3D mapping of this transition layer in order to analyze more precisely the thickness, the location and the spatial extension of this layer on the magnetosphere flanks for a fixed Northward IMF configuration; (ii) a parametric study in order to analyze the impact of the IMF rotation from north to south on the persistence and the main features of this transition layer. The locations of this transition layer slightly radially expand and shrink during the IMF rotation and the thickness of the layer increases during the rotation. We show how these transition layers render the flow from super to sub Alfvenic and allow the particles enter into the magnetic cusp region. Alfven

  4. On transit time instability in liquid jets

    NASA Technical Reports Server (NTRS)

    Grabitz, G.; Meier, G.

    1982-01-01

    A basic transit time instability in flows with disturbances of speed is found. It was shown that the mass distribution is established by and large by the described transit time effects. These transit time effects may also be involved for gas jets.

  5. Computer simulations of liquid silica: Equation of state and liquid-liquid phase transition

    NASA Astrophysics Data System (ADS)

    Saika-Voivod, Ivan; Sciortino, Francesco; Poole, Peter H.

    2001-01-01

    We conduct extensive molecular dynamics computer simulations of two models for liquid silica [the model of Woodcock, Angell and Cheeseman, J. Phys. Chem. 65, 1565 (1976); and that of van Beest, Kramer, and van Santen, Phys. Rev. Lett. 64, 1955 (1990)] to determine their thermodynamic properties at low temperature T across a wide density range. We find for both models a wide range of states in which isochores of the potential energy U are a linear function of T3/5, as recently proposed for simple liquids [Rosenfeld and P. Tarazona, Mol. Phys. 95, 141 (1998)]. We exploit this behavior to fit an accurate equation of state to our thermodynamic data. Extrapolation of this equation of state to low T predicts the occurrence of a liquid-liquid phase transition for both models. We conduct simulations in the region of the predicted phase transition, and confirm its existence by direct observation of phase separating droplets of atoms with distinct local density and coordination environments.

  6. Monitoring the formation of carbide crystal phases during the thermal decomposition of 3d transition metal dicarboxylate complexes

    SciTech Connect

    Huba, ZJ; Carpenter, EE

    2014-06-06

    Single molecule precursors can help to simplify the synthesis of complex alloys by minimizing the amount of necessary starting reagents. However, single molecule precursors are time consuming to prepare with very few being commercially available. In this study, a simple precipitation method is used to prepare Fe, Co, and Ni fumarate and succinate complexes. These complexes were then thermally decomposed in an inert atmosphere to test their efficiency as single molecule precursors for the formation of metal carbide phases. Elevated temperature X-ray diffraction was used to identify the crystal phases produced upon decomposition of the metal dicarboxylate complexes. Thermogravimetric analysis coupled with an infrared detector was used to identify the developed gaseous decomposition products. All complexes tested showed a reduction from the starting M2+ oxidation state to the M oxidation state, upon decomposition. Also, each complex tested showed CO2 and H2O as gaseous decomposition products. Nickel succinate, iron succinate, and iron fumarate complexes were found to form carbide phases upon decomposition. This proves that transition metal dicarboxylate salts can be employed as efficient single molecule precursors for the formation of metal carbide crystal phases.

  7. 3D-liquid chromatography as a complex mixture characterization tool for knowledge-based downstream process development.

    PubMed

    Hanke, Alexander T; Tsintavi, Eleni; Ramirez Vazquez, Maria Del Pilar; van der Wielen, Luuk A M; Verhaert, Peter D E M; Eppink, Michel H M; van de Sandt, Emile J A X; Ottens, Marcel

    2016-09-01

    Knowledge-based development of chromatographic separation processes requires efficient techniques to determine the physicochemical properties of the product and the impurities to be removed. These characterization techniques are usually divided into approaches that determine molecular properties, such as charge, hydrophobicity and size, or molecular interactions with auxiliary materials, commonly in the form of adsorption isotherms. In this study we demonstrate the application of a three-dimensional liquid chromatography approach to a clarified cell homogenate containing a therapeutic enzyme. Each separation dimension determines a molecular property relevant to the chromatographic behavior of each component. Matching of the peaks across the different separation dimensions and against a high-resolution reference chromatogram allows to assign the determined parameters to pseudo-components, allowing to determine the most promising technique for the removal of each impurity. More detailed process design using mechanistic models requires isotherm parameters. For this purpose, the second dimension consists of multiple linear gradient separations on columns in a high-throughput screening compatible format, that allow regression of isotherm parameters with an average standard error of 8%. © 2016 American Institute of Chemical Engineers Biotechnol. Prog., 32:1283-1291, 2016. © 2016 American Institute of Chemical Engineers.

  8. Liquid Crystalline Assembly of Coil-Rod-Coil Molecules with Lateral Methyl Groups into 3-D Hexagonal and Tetragonal Assemblies

    PubMed Central

    Wang, Zhuoshi; Lan, Yu; Zhong, Keli; Liang, Yongri; Chen, Tie; Jin, Long Yi

    2014-01-01

    In this paper, we report the synthesis and self-assembly behavior of coil-rod-coil molecules, consisting of three biphenyls linked through a vinylene unit as a conjugated rod segment and poly(ethylene oxide) (PEO) with a degree of polymerization (DP) of 7, 12 and 17, incorporating lateral methyl groups between the rod and coil segments as the coil segment. Self-organized investigation of these molecules by means of differential scanning calorimetry (DSC), thermal polarized optical microscopy (POM) and X-ray diffraction (XRD) reveals that the lateral methyl groups attached to the surface of rod and coil segments, dramatically influence the self-assembling behavior in the liquid-crystalline mesophase. Molecule 1 with a relatively short PEO coil length (DP = 7) self-assembles into rectangular and oblique 2-dimensional columnar assemblies, whereas molecules 2 and 3 with DP of 12 and 17 respectively, spontaneously self-organize into unusual 3-dimensional hexagonal close-packed or body-centered tetragonal assemblies. PMID:24699045

  9. Phenotypic transition maps of 3D breast acini obtained by imaging-guided agent-based modeling

    SciTech Connect

    Tang, Jonathan; Enderling, Heiko; Becker-Weimann, Sabine; Pham, Christopher; Polyzos, Aris; Chen, Chen-Yi; Costes, Sylvain V

    2011-02-18

    We introduce an agent-based model of epithelial cell morphogenesis to explore the complex interplay between apoptosis, proliferation, and polarization. By varying the activity levels of these mechanisms we derived phenotypic transition maps of normal and aberrant morphogenesis. These maps identify homeostatic ranges and morphologic stability conditions. The agent-based model was parameterized and validated using novel high-content image analysis of mammary acini morphogenesis in vitro with focus on time-dependent cell densities, proliferation and death rates, as well as acini morphologies. Model simulations reveal apoptosis being necessary and sufficient for initiating lumen formation, but cell polarization being the pivotal mechanism for maintaining physiological epithelium morphology and acini sphericity. Furthermore, simulations highlight that acinus growth arrest in normal acini can be achieved by controlling the fraction of proliferating cells. Interestingly, our simulations reveal a synergism between polarization and apoptosis in enhancing growth arrest. After validating the model with experimental data from a normal human breast line (MCF10A), the system was challenged to predict the growth of MCF10A where AKT-1 was overexpressed, leading to reduced apoptosis. As previously reported, this led to non growth-arrested acini, with very large sizes and partially filled lumen. However, surprisingly, image analysis revealed a much lower nuclear density than observed for normal acini. The growth kinetics indicates that these acini grew faster than the cells comprising it. The in silico model could not replicate this behavior, contradicting the classic paradigm that ductal carcinoma in situ is only the result of high proliferation and low apoptosis. Our simulations suggest that overexpression of AKT-1 must also perturb cell-cell and cell-ECM communication, reminding us that extracellular context can dictate cellular behavior.

  10. Thermodynamical and structural properties of some liquid transition metals near melting point

    SciTech Connect

    Uçar, Sevilay; Kartal, Sehban; Armağan, Turgay

    2016-03-25

    Structure factor S(q) and thermodynamic properties like entropy (S), isothermal compressibility (χ{sub T}), specific heat (C{sub V}) have been calculated for liquid 3d (Ti, V, Cr and Mn), 4d (Pd, Zr) and 5d (Pt) transition metals. In this work, we have used newly constructed Bretonnet-Silbert potential to describe electron-ion and ion-ion interaction using different reference systems. It is observed that our results are found to be in good agreement with experimental data as well as with other theoretical results.

  11. Theoretical study of inverted sandwich type complexes of 4d transition metal elements: interesting similarities to and differences from 3d transition metal complexes.

    PubMed

    Kurokawa, Yusaku I; Nakao, Yoshihide; Sakaki, Shigeyoshi

    2012-03-08

    Inverted sandwich type complexes (ISTCs) of 4d metals, (μ-η(6):η(6)-C(6)H(6))[M(DDP)](2) (DDPH = 2-{(2,6-diisopropylphenyl)amino}-4-{(2,6-diisopropylphenyl)imino}pent-2-ene; M = Y, Zr, Nb, Mo, and Tc), were investigated with density functional theory (DFT) and MRMP2 methods, where a model ligand AIP (AIPH = (Z)-1-amino-3-imino-prop-1-ene) was mainly employed. When going to Nb (group V) from Y (group III) in the periodic table, the spin multiplicity of the ground state increases in the order singlet, triplet, and quintet for M = Y, Zr, and Nb, respectively, like 3d ISTCs reported recently. This is interpreted with orbital diagram and number of d electrons. However, the spin multiplicity decreases to either singlet or triplet in ISTC of Mo (group VI) and to triplet in ISTC of Tc (group VII), where MRMP2 method is employed because the DFT method is not useful here. These spin multiplicities are much lower than the septet of ISTC of Cr and the nonet of that of Mn. When going from 3d to 4d, the position providing the maximum spin multiplicity shifts to group V from group VII. These differences arise from the size of the 4d orbital. Because of the larger size of the 4d orbital, the energy splitting between two d(δ) orbitals of M(AIP) and that between the d(δ) and d(π) orbitals are larger in the 4d complex than in the 3d complex. Thus, when occupation on the d(δ) orbital starts, the low spin state becomes ground state, which occurs at group VI. Hence, the ISTC of Nb (group V) exhibits the maximum spin multiplicity.

  12. The liquid to vapor phase transition in excited nuclei

    SciTech Connect

    Elliott, J.B.; Moretto, L.G.; Phair, L.; Wozniak, G.J.; Beaulieu, L.; Breuer, H.; Korteling, R.G.; Kwiatkowski, K.; Lefort, T.; Pienkowski, L.; Ruangma, A.; Viola, V.E.; Yennello, S.J.

    2001-05-08

    For many years it has been speculated that excited nuclei would undergo a liquid to vapor phase transition. For even longer, it has been known that clusterization in a vapor carries direct information on the liquid-vapor equilibrium according to Fisher's droplet model. Now the thermal component of the 8 GeV/c pion + 197 Au multifragmentation data of the ISiS Collaboration is shown to follow the scaling predicted by Fisher's model, thus providing the strongest evidence yet of the liquid to vapor phase transition.

  13. Enhanced enrichment of prostate cancer stem-like cells with miniaturized 3D culture in liquid core-hydrogel shell microcapsules

    PubMed Central

    Yu, Jianhua; Lu, Xiongbin; Zynger, Debra L.; He, Xiaoming

    2015-01-01

    Cancer stem-like cells (CSCs) are rare subpopulations of cancer cells that are reported to be responsible for cancer resistance and metastasis associated with conventional cancer therapies. Therefore, effective enrichment/culture of CSCs is of importance to both the understanding and treatment of cancer. However, it usually takes approximately 10 days for the widely used conventional approach to enrich CSCs through the formation of CSC-containing aggregates. Here we report the time can be shortened to 2 days while obtaining prostate CSC-containing aggregates with better quality based on the expression of surface receptor markers, dye exclusion, gene and protein expression, and in vivo tumorigenicity. This is achieved by encapsulating and culturing human prostate cancer cells in the miniaturized 3D liquid core of microcapsules with an alginate hydrogel shell. The miniaturized 3D culture in core–shell microcapsules is an effective strategy for enriching/culturing CSCs in vitro to facilitate cancer research and therapy development. PMID:24952981

  14. 3D interconnected ionic nano-channels formed in polymer films: self-organization and polymerization of thermotropic bicontinuous cubic liquid crystals.

    PubMed

    Ichikawa, Takahiro; Yoshio, Masafumi; Hamasaki, Atsushi; Kagimoto, Junko; Ohno, Hiroyuki; Kato, Takashi

    2011-02-23

    Thermotropic bicontinuous cubic (Cub(bi)) liquid-crystalline (LC) compounds based on a polymerizable ammonium moiety complexed with a lithium salt have been designed to obtain lithium ion-conductive all solid polymeric films having 3D interconnected ionic channels. The monomer shows a Cub(bi) phase from -5 to 19 °C on heating. The complexes retain the ability to form the Cub(bi) LC phase. They also form hexagonal columnar (Col(h)) LC phases at temperatures higher than those of the Cub(bi) phases. The complex of the monomer and LiBF(4) at the molar ratio of 4:1 exhibits the Cub(bi) and Col(h) phases between -6 to 19 °C and 19 to 56 °C, respectively, on heating. The Cub(bi) LC structure formed by the complex has been successfully preserved by in situ photopolymerization through UV irradiation in the presence of a photoinitiator. The resultant nanostructured film is optically transparent and free-standing. The X-ray analysis of the film confirms the preservation of the self-assembled nanostructure. The polymer film with the Cub(bi) LC nanostructure exhibits higher ionic conductivities than the polymer films obtained by photopolymerization of the complex in the Col(h) and isotropic phases. It is found that the 3D interconnected ionic channels derived from the Cub(bi) phase function as efficient ion-conductive pathways.

  15. Role of surfactant during microemulsion photopolymerization for the creation of three-dimensional (3D) liquid crystal elastomer microsphere spatial cell scaffolds

    NASA Astrophysics Data System (ADS)

    Hegmann, Elda; Bera, Tanmay; Malcuit, Christopher; Clements, Robert

    2016-06-01

    Three-dimensional (3D) cell scaffolds based on connected nematic liquid crystal elastomer microsphere architectures support the attachment and proliferation of C2C12 myoblasts, neuroblastomas (SHSY5Y) and human dermal fibroblasts (hDF). The microsphere spatial cell scaffolds were prepared by an oil-in-water microemulsion photopolymerization of reactive nematic mesogens in the presence of various surfactants, and the as-prepared scaffold constructs are composed of smooth surface microspheres with diameter ranging from 10 to 30 μm. We here investigate how the nature and type of surfactant used during the microemulsion photopolymerization impacts both the size and size distribution of the resulting microspheres as well as their surface morphology, i.e. the surface roughness.

  16. Adiabatic nucleation in the liquid-vapor phase transition

    NASA Astrophysics Data System (ADS)

    de Sá, Elon M.; Meyer, Erich; Soares, Vitorvani

    2001-05-01

    The fundamental difference between classical (isothermal) nucleation theory (CNT) and adiabatic nucleation theory (ANT) is discussed. CNT uses the concept of isothermal heterophase fluctuations, while ANT depends on common fluctuations of the thermodynamic variables. Applications to the nonequilibrium liquid to vapor transition are shown. However, we cannot yet calculate nucleation frequencies. At present, we can only indicate at what temperatures and pressures copious homogeneous nucleation is expected in the liquid to vapor phase transition. It is also explained why a similar general indication cannot be made for the inverse vapor to liquid transition. Simultaneously, the validity of Peng-Robinson's equation of state [D.-Y. Peng and D. B. Robinson, Ind. Eng. Chem. Fundam. 15, 59 (1976)] is confirmed for highly supersaturated liquids.

  17. Distinct metallization and atomization transitions in dense liquid hydrogen.

    PubMed

    Mazzola, Guglielmo; Sorella, Sandro

    2015-03-13

    We perform molecular dynamics simulations driven by accurate quantum Monte Carlo forces on dense liquid hydrogen. There is a recent report of a complete atomization transition between a mixed molecular-atomic liquid and a completely dissociated fluid in an almost unaccessible pressure range [Nat. Commun. 5, 3487 (2014)]. Here, instead, we identify a different transition between the fully molecular liquid and the mixed-atomic fluid at ∼400  GPa, i.e., in a much more interesting pressure range. We provide numerical evidence supporting the metallic behavior of this intermediate phase. Therefore, we predict that the metallization at finite temperature occurs in this partially dissociated molecular fluid, well before the complete atomization of the liquid. At high temperature this first-order transition becomes a crossover, in very good agreement with the experimental observation. Several systematic tests supporting the quality of our large scale calculations are also reported.

  18. Magnetic properties in ultrathin 3 d transition-metal binary alloys. II. Experimental verification of quantitative theories of damping and spin pumping

    NASA Astrophysics Data System (ADS)

    Schoen, Martin A. W.; Lucassen, Juriaan; Nembach, Hans T.; Koopmans, Bert; Silva, T. J.; Back, Christian H.; Shaw, Justin M.

    2017-04-01

    A systematic experimental study of Gilbert damping is performed via ferromagnetic resonance for the disordered crystalline binary 3 d transition-metal alloys Ni-Co, Ni-Fe, and Co-Fe over the full range of alloy compositions. After accounting for inhomogeneous linewidth broadening, the damping shows clear evidence of both interfacial damping enhancement (by spin pumping) and radiative damping. We quantify these two extrinsic contributions and thereby determine the intrinsic damping. The comparison of the intrinsic damping to multiple theoretical calculations yields good qualitative and quantitative agreement in most cases. Furthermore, the values of the damping obtained in this study are in good agreement with a wide range of published experimental and theoretical values. Additionally, we find a compositional dependence of the spin mixing conductance.

  19. Electronic structure of the chiral helimagnet and 3d-intercalated transition metal dichalcogenide Cr1/3NbS2

    SciTech Connect

    Sirca, N.; Mo, S. -K.; Bondino, F.; Pis, I.; Nappini, S.; Vilmercati, P.; Yi, Jieyu; Gai, Zheng; Snijders, Paul C.; Das, P. K.; Vobornik, I.; Ghimire, N. J.; Koehler, Michael R.; Sopkota, D.; Parker, David S.; Mandrus, D. G.; Mannella, Norman

    2016-08-18

    The electronic structure of the chiral helimagnet Cr1/3NbS2 has been studied with core level and angle-resolved photoemission spectroscopy (ARPES). Intercalated Cr atoms are found to be effective in donating electrons to the NbS2 layers but also cause significant modifications of the electronic structure of the host NbS2 material. Specifically, the data provide evidence that a description of the electronic structure of Cr1/3NbS2 on the basis of a simple rigid band picture is untenable. The data also reveal substantial inconsistencies with the predictions of standard density functional theory. In conclusion, the relevance of these results to the attainment of a correct description of the electronic structure of chiral helimagnets, magnetic thin films/multilayers, and transition metal dichalcogenides intercalated with 3d magnetic elements is discussed.

  20. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS{sub 2}

    SciTech Connect

    Li, X. D.; Fang, Y. M.; Wu, S. Q. E-mail: wsq@xmu.edu.cn; Zhu, Z. Z. E-mail: wsq@xmu.edu.cn

    2015-05-15

    Single adsorption of different atoms on pristine two-dimensional monolayer MoS{sub 2} have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS{sub 2}. Additionally, local or long-range magnetic moments of two-dimensional MoS{sub 2} sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS{sub 2} monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.

  1. Electronic structure of the chiral helimagnet and 3d-intercalated transition metal dichalcogenide Cr1/3NbS2

    SciTech Connect

    Sirca, N.; Mo, S. -K.; Bondino, F.; Pis, I.; Nappini, S.; Vilmercati, P.; Yi, Jieyu; Gai, Zheng; Snijders, Paul C.; Das, P. K.; Vobornik, I.; Ghimire, N. J.; Koehler, Michael R.; Sopkota, D.; Parker, David S.; Mandrus, D. G.; Mannella, Norman

    2016-08-18

    The electronic structure of the chiral helimagnet Cr1/3NbS2 has been studied with core level and angle-resolved photoemission spectroscopy (ARPES). Intercalated Cr atoms are found to be effective in donating electrons to the NbS2 layers but also cause significant modifications of the electronic structure of the host NbS2 material. Specifically, the data provide evidence that a description of the electronic structure of Cr1/3NbS2 on the basis of a simple rigid band picture is untenable. The data also reveal substantial inconsistencies with the predictions of standard density functional theory. In conclusion, the relevance of these results to the attainment of a correct description of the electronic structure of chiral helimagnets, magnetic thin films/multilayers, and transition metal dichalcogenides intercalated with 3d magnetic elements is discussed.

  2. Electronic structure of the chiral helimagnet and 3d-intercalated transition metal dichalcogenide Cr1/3NbS2

    DOE PAGES

    Sirca, N.; Mo, S. -K.; Bondino, F.; ...

    2016-08-18

    The electronic structure of the chiral helimagnet Cr1/3NbS2 has been studied with core level and angle-resolved photoemission spectroscopy (ARPES). Intercalated Cr atoms are found to be effective in donating electrons to the NbS2 layers but also cause significant modifications of the electronic structure of the host NbS2 material. Specifically, the data provide evidence that a description of the electronic structure of Cr1/3NbS2 on the basis of a simple rigid band picture is untenable. The data also reveal substantial inconsistencies with the predictions of standard density functional theory. In conclusion, the relevance of these results to the attainment of a correctmore » description of the electronic structure of chiral helimagnets, magnetic thin films/multilayers, and transition metal dichalcogenides intercalated with 3d magnetic elements is discussed.« less

  3. Modeling STM tips by single absorbed atoms on W(100) films: 3d, 4d and 5d transition metal atoms

    NASA Astrophysics Data System (ADS)

    Hofer, Werner; Redinger, Josef; Kresse, Georg; Podloucky, Raimund

    2000-03-01

    In order to provide comprehensive data on the electronic structure of realistic STM-tips we have calculated W(100) films with single 3d, 4d and 5d transition metal apex atoms by first principles molecular dynamics and full potential methods. Molecular dynamics using ultrasoft pseudopotentials (VASP) has been used to determine the relaxation of the surface layers. The electronic structure of the relaxed film has been calculated by a first principles full potential method with two-dimensional boundary conditions (FLEUR), which seems most suitable to reproduce subtle surface effects. The results suggest that the chemical nature of the tip apex determines to a high degree achievable corrugations and that correct results for the current and corrugation values in a perturbation approach can only be obtained by including the full electronic structure of the tip.

  4. Kagome-type isostructural 3D-transition metal fluorosulfates with spin 3/2 and 1: synthesis, structure and characterization.

    PubMed

    Marri, Subba R; Kumar, Jitendra; Panyarat, Kitt; Horike, Satoshi; Behera, J N

    2016-11-28

    Two isostructural transition metal fluorosulfates based on Co and Ni metal ions with the molecular composition of [H3O][M(SO4)F] (where M = Co((II)) for 1 and Ni((II)) for 2) were synthesized under solvothermal conditions and structurally characterized by single crystal X-ray analysis. The materials were further characterized by complementary techniques like TGA, FTIR and PXRD. The 3D-crystal lattice consists of a kagome-type entity where sulfate groups replaced one of the metal nodes when compared with true kagome structures. Magnetic studies of the complexes were also performed which showed that the interactions at the metal center are antiferromagnetic in nature. The proton conductivity increases with the increase in humidity and was found to be 7.9 × 10(-6) S cm(-1) for 2 at RH = 98%.

  5. Magnetic properties of ultrathin 3 d transition-metal binary alloys. I. Spin and orbital moments, anisotropy, and confirmation of Slater-Pauling behavior

    NASA Astrophysics Data System (ADS)

    Schoen, Martin A. W.; Lucassen, Juriaan; Nembach, Hans T.; Silva, T. J.; Koopmans, Bert; Back, Christian H.; Shaw, Justin M.

    2017-04-01

    The structure and static magnetic properties—saturation magnetization, perpendicular anisotropy, spectroscopic g factor, and orbital magnetization—of thin-film 3 d transition metal alloys are determined over the full range of alloy compositions via x-ray diffraction, magnetometry, and ferromagnetic resonance measurements. We determine the interfacial perpendicular magnetic anisotropy by use of samples sets with varying thickness for specific alloy concentrations. The results agree with prior published data and theoretical predictions. They provide a comprehensive compilation of the magnetic properties of thin-film N ixC o1 -x , N ixF e1 -x , and C oxF e1 -x alloys that goes well beyond the often-cited Slater-Pauling dependence of magnetic moment on alloy concentration.

  6. Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

    NASA Astrophysics Data System (ADS)

    Levashov, V. A.

    2016-03-01

    It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids' structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ1 ≥ λ2 ≥ λ3 ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ2/λ1) and (λ3/λ2) are essentially identical to each other in the liquids state. We also found that λ2 tends to be equal to the geometric average of λ1 and λ3. In our view, correlations between the eigenvalues may represent "the Poisson ratio effect" at the atomic scale.

  7. Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors.

    PubMed

    Levashov, V A

    2016-03-07

    It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids' structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ1 ≥ λ2 ≥ λ3 ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ2/λ1) and (λ3/λ2) are essentially identical to each other in the liquids state. We also found that λ2 tends to be equal to the geometric average of λ1 and λ3. In our view, correlations between the eigenvalues may represent "the Poisson ratio effect" at the atomic scale.

  8. Photoemission spectra and density functional theory calculations of 3d transition metal-aqua complexes (Ti-Cu) in aqueous solution.

    PubMed

    Yepes, Diana; Seidel, Robert; Winter, Bernd; Blumberger, Jochen; Jaque, Pablo

    2014-06-19

    Photoelectron spectroscopy measurements and density functional calculations are combined to determine the lowest electron binding energies of first-row transition-metal aqua ions, titanium through copper, with 3d(1) through 3d(9) electronic configurations, in their most common oxidation states. Vertical ionization energies are found to oscillate considerably between 6.76 and 9.65 eV for the dications and between 7.05 and 10.28 eV for the respective trivalent cations. The metal cations are modeled as [M(H2O)n](q+) clusters (q = 2, 3, and 4; n = 6 and 18) surrounded by continuum solvent. The performance of 10 exchange-correlation functionals, two GGAs, three MGGAs, two HGGAs and three HMGGAs, combined with the MDF10(ECP)/6-31+G(d,p) basis set is assessed for 11 M-O bond distances, 10 vertical ionization energies, 6 adiabatic ionization energies, and the associated reorganization free energies. We find that for divalent cations the HGGA and HMGGA functionals in combination with the 18 water model show the best agreement with experimental vertical ionization energies and geometries; for trivalent ions, the MGGA functionals perform best. The corresponding reorganization free energies (λo) of the oxidized ions are significantly underestimated with all DFT functionals and cluster models. This indicates that the structural reorganization of the solvation shell upon ionization is not adequately accounted for by the simple solvation models used, emphasizing the importance of extended sampling of thermally accessible solvation structures for an accurate computation of this quantity. The photoelectron spectroscopy measurements reported herein provide a comprehensive set of transition-metal redox energetic quantities for future electronic structure benchmarks.

  9. Application of Internal Standard Method for Several 3d-Transition Metallic Elements in Flame Atomic Absorption Spectrometry Using a Multi-wavelength High-resolution Spectrometer.

    PubMed

    Toya, Yusuke; Itagaki, Toshiko; Wagatsuma, Kazuaki

    2017-01-01

    We investigated a simultaneous internal standard method in flame atomic absorption spectrometry (FAAS), in order to better the analytical precision of 3d-transition metals contained in steel materials. For this purpose, a new spectrometer system for FAAS, comprising a bright xenon lamp as the primary radiation source and a high-resolution Echelle monochromator, was employed to measure several absorption lines at a wavelength width of ca. 0.3 nm at the same time, which enables the absorbances of an analytical line and also an internal standard line to be estimated. In considering several criteria for selecting an internal standard element and the absorption line, it could be suggested that platinum-group elements: ruthenium, rhodium, or palladium, were suitable for an internal standard element to determine the 3d-transition metal elements, such as titanium, iron, and nickel, by measuring an appropriate pair of these absorption lines simultaneously. Several variances of the absorption signal, such as a variation in aspirated amounts of sample solution and a short-period drift of the primary light source, would be corrected and thus reduced, when the absorbance ratio of the analytical line to the internal standard line was measured. In Ti-Pd, Ni-Rh, and Fe-Ru systems chosen as typical test samples, the repeatability of the signal respnses was investigated with/without the internal standard method, resulting in better precision when the internal standard method was applied in the FAAS with a nitrous oxide-acetylene flame rather than an air-acetylene flame.

  10. SANS Study of Liquid-Liquid Phase Transition in Protein Electrolyte Solution

    NASA Astrophysics Data System (ADS)

    Chinchalikar, Akshay J.; Aswal, V. K.; Kohlbrecher, J.; Wagh, A. G.

    2011-07-01

    Small-angle Neutron Scattering (SANS) measurements have been performed on lysozyme protein solution to examine liquid-liquid phase transition with the addition of NaCl. We show that the liquid-liquid phase transition is governed by the increase in the attractive interaction between protein molecules as tuned by the salt concentration. This attractive interaction is modeled by the Baxter's sticky hard sphere potential. It is found that when the attractive potential becomes significantly larger than the thermal energy protein molecules coalesce to form gel.

  11. Liquid-Liquid Phase Transitions in Tetrahedrally Coordinated Fluids via Wertheim Theory.

    PubMed

    Smallenburg, Frank; Filion, Laura; Sciortino, Francesco

    2015-07-23

    Network interpenetration has been proposed as a mechanism for generating liquid-liquid phase transitions in one component systems. We introduce a model of four coordinated particles, which explicitly treats the system as a mixture of two interacting interpenetrating networks that can freely exchange particles. This model can be solved within Wertheim's theory for associating fluids and shows liquid-liquid phase separations (in addition to the gas-liquid) for a wide range of model parameters. We find that originating a liquid-liquid transition requires a small degree of interpenetrability and a preference for intranetwork bonding. Physically, these requirements can be seen as controlling the softness of the particle-particle interaction and the bond flexibility, in full agreement with recent findings [Smallenburg, F.; Filion, L.; Sciortino, F. Nat. Phys. 2014, 10, 653].

  12. HERITAGE: the concept of a giant flux neutron reflectometer for the exploration of 3-d structure of free-liquid and solid interfaces in thin films

    NASA Astrophysics Data System (ADS)

    Mattauch, S.; Ioffe, A.; Lott, D.; Bottyán, L.; Daillant, J.; Markó, M.; Menelle, A.; Sajti, S.; Veres, T.

    2017-01-01

    The instrumental concept of HERITAGE - a reflectometer with a horizontal sample geometry - well fitted to the long pulse structure of a neutron source is presented. It is constitutes a new class of reflectometers achieving the unprecedentedly high flux for classical specular reflectometry combined with off-specular reflectometry and grazing incidence small-angle scattering (GISANS), thus resulting in a complete 3-d exploration of lateral and in depth structures in thin films. This is achieved by specially designed neutron guides. In the horizontal direction (perpendicular to the scattering plane) the guide's elliptic shape focusses the neutrons onto the sample. In the vertical direction a multichannel geometry provides a smooth divergence distribution at the sample position while accepting the entire beam from a compact high-brilliance flat moderator. The modular collimation setup of HERITAGE provides extremely high flexibility in respect to sample geometries and environments, including the possibility to study virtually all types of solid and liquid interfaces, statically or kinetically. The use of multiple beam illumination allows for reflectivity and GISANS measurements at liquid interfaces both from above and below without a need to move the sample. This concept assures the delivery of the maximum possible and usable flux to the sample in both reflectivity and GISANS measurement regimes. The presented design outperforms the flux of all present-day and already for the ESS planned reflectometers and GISANS setups in flux and in measuring time for standard samples.

  13. Liquid-liquid phase transition in an ionic model of silica

    NASA Astrophysics Data System (ADS)

    Chen, Renjie; Lascaris, Erik; Palmer, Jeremy C.

    2017-06-01

    Recent equation of state calculations [E. Lascaris, Phys. Rev. Lett. 116, 125701 (2016)] for an ionic model of silica suggest that it undergoes a density-driven, liquid-liquid phase transition (LLPT) similar to the controversial transition hypothesized to exist in deeply supercooled water. Here, we perform extensive free energy calculations to scrutinize the model's low-temperature phase behavior and confirm the existence of a first-order phase transition between two liquids with identical compositions but different densities. The low-density liquid (LDL) exhibits tetrahedral order, which is partially disrupted in the high-density liquid (HDL) by the intrusion of additional particles into the primary neighbor shell. Histogram reweighting methods are applied to locate conditions of HDL-LDL coexistence and the liquid spinodals that bound the two-phase region. Spontaneous liquid-liquid phase separation is also observed directly in large-scale molecular dynamics simulations performed inside the predicted two-phase region. Given its clear LLPT, we anticipate that this model may serve as a paradigm for understanding whether similar transitions occur in water and other tetrahedral liquids.

  14. The transition from two-dimensional to three-dimensional waves in falling liquid films: Wave patterns and transverse redistribution of local flow rates

    NASA Astrophysics Data System (ADS)

    Kharlamov, S. M.; Guzanov, V. V.; Bobylev, A. V.; Alekseenko, S. V.; Markovich, D. M.

    2015-11-01

    This article presents the results of experimental investigations of the process of transition from two-dimensional (2D) to three-dimensional (3D) waves in liquid films falling down a vertical plate. The method of laser induced fluorescence was used to obtain instant shapes of three dimensional waves and to investigate the regularities of formation of 3D wave patterns arising due to transverse instability of 2D waves. The obtained results were compared to the results from the published literature on the modeling of 3D wave regimes of film flow. Although many details of 3D wave patterns correspond well, there are a few significant distinctions between our experiments and modeling. In particular, during 2D-3D wave transition, we observed a strong transverse redistribution of liquid leading to the formation of rivulets on the surface of isothermal liquid film, which is a phenomenon not described previously. Possible discrepancies between modeling and experiments, including applicability of boundary layer models and downstream periodic boundary conditions, are discussed. The authors hope that the results presented in the article are of interest not only for modeling of film flows but also for practical applications because at large distances from the film inlet due to 2D-3D wave transition the local flow rates can differ several times at the transverse distances of about 1 cm, which is an effect that cannot be neglected.

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

    PubMed

    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.

  16. Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations

    SciTech Connect

    Datta, Soumendu Baral, Sayan; Mookerjee, Abhijit; Kaphle, Gopi Chandra

    2015-08-28

    Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO){sub 24} nanostructures with the impurity dopant atoms of the 3d late transition metals—Mn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO){sub 24} nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties.

  17. Reservoir spectroscopy of 5s5p 3P2-5snd 3D1,2,3 transitions in strontium

    NASA Astrophysics Data System (ADS)

    Stellmer, Simon; Schreck, Florian

    2014-08-01

    We perform spectroscopy on the optical dipole transitions 5s5p3P2-5snd3D1,2,3, n ∈(5,6), for all stable isotopes of atomic strontium. We develop a spectroscopy scheme in which atoms in the metastable 3P2 state are stored in a reservoir before being probed. The method presented here increases the attained precision and accuracy by two orders of magnitude compared to similar experiments performed in a magneto-optical trap or discharge. We show how the state distribution and velocity spread of atoms in the reservoir can be tailored to increase the spectroscopy performance. The absolute transition frequencies are measured with an accuracy of 5 MHz. The isotope shifts are given to within 200 kHz. We calculate the A and Q parameters for the hyperfine structure of the fermionic isotope at the MHz level. Furthermore, we investigate the branching ratios of the 3DJ states into the 3PJ states and discuss immediate implications on schemes of optical pumping and fluorescence detection.

  18. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method.

    PubMed

    Xu, Zhongnan; Joshi, Yogesh V; Raman, Sumathy; Kitchin, John R

    2015-04-14

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

  19. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

    SciTech Connect

    Xu, Zhongnan; Kitchin, John R.; Joshi, Yogesh V.; Raman, Sumathy

    2015-04-14

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V ) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

  20. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

    NASA Astrophysics Data System (ADS)

    Xu, Zhongnan; Joshi, Yogesh V.; Raman, Sumathy; Kitchin, John R.

    2015-04-01

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V ) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

  1. Adsorbing the 3d-transition metal atoms to effectively modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons.

    PubMed

    Li, Hui; Chen, Wei; Shen, Xiaopeng; Liu, Jingwei; Huang, Xuri; Yu, Guangtao

    2017-02-01

    On the basis of first-principles computations, we propose a simple and effective strategy through surface-adsorbing 3d-transition metal (TM) atoms, including Ti, Cr, Mn, Fe and Co, to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons (zSiCNRs), in view of the unique d electronic structures and intrinsic magnetic moments of TM atoms. It is revealed that like applying an electric field, the adsorption of these transition metal atoms can induce an evident change in the electrostatic potential of the substrate zSiCNRs owing to the electron transfer from the TM atom to the substrate. This can break the magnetic degeneracy of zSiCNRs and solely ferromagnetic (FM) or antiferromagnetic (AFM) metallicity and even intriguing FM or AFM half-metallicity can be observed in the TM-modified zSiCNR systems. Moreover, all these modified systems can exhibit considerably large adsorption energies ranging from -0.872 eV to -4.304 eV, indicating their considerably high structural stabilities. These intriguing findings will be advantageous for promoting excellent SiC-based nanomaterials in the practical application of spintronics and multifunctional nanodevices in the near future.

  2. Five novel transition metal coordination polymers with 2D/3D framework structure based on flexible H{sub 2}tzda and ancillary ligand bpe

    SciTech Connect

    Wang Yuting; Xu Yan; Fan Yaoting; Hou Hongwei

    2009-10-15

    Five new transition metal coordination polymers based on H{sub 2}tzda and co-ligand bpe, {l_brace}[M(tzda)(bpe)].H{sub 2}O{r_brace}{sub n} [M=Zn(1), Cd(2), Mn(3), Co(4)] and [Ni{sub 2}(tzda){sub 2}(bpe){sub 2}(H{sub 2}O)]{sub n} (5) [H{sub 2}tzda=(1,3,4-thiadiazole-2,5-diyldithio)diacetic acid, bpe=1,2-bis(4-pyridyl)ethane], have been hydrothermally synthesized and structurally characterized. Compounds 1-4 feature a 2D-layered architecture generated from [M(tzda)]{sub n} moiety with double-chain structure cross-linking bpe spacers. However, the conformations bpe adopts in 3 and 4 are different from those in 1 and 2 due to the rotation of C-C single bond in bpe. Polymer 5 exhibits an interesting 3D porous framework with 2-fold interpenetration, in which intriguing 1D double helix chains are observed. The photoluminescence properties of 1 and 2 in the solid-state at room temperature are investigated. In addition, variable-temperature magnetic data show weak antiferromagnetic behavior in 3-5. - Graphical abstract: Five new transition metal coordination polymers based on flexible H{sub 2}tzda and bpe have been hydrothermally synthesized and characterized by X-ray diffraction, luminescent emission spectra and low-temperature magnetic measurements, respectively.

  3. Application of liquid dynamics theory to the glass transition.

    PubMed

    Wallace, D C

    1999-12-01

    In monatomic liquid dynamics theory, the system moves among a large number of intersecting nearly harmonic valleys in the many-particle potential energy surface. The same potential surface underlies the motion of atoms in the supercooled liquid. As temperature is decreased below the melting temperature, the motion among the potential valleys will begin to freeze out, and the system will pass out of equilibrium. It is therefore necessary to develop a nonequilibrium theory, based on the Hamiltonian motion. The motion is separated into two distinct parts, and idealized as follows: (a) the vibrational motion within a single valley is assumed to be purely harmonic, and remaining in equilibrium; and (b) the transit motion, which carries the system from one valley to another, is assumed to be instantaneous, and energy and momentum conserving. This idealized system is capable of exhibiting a glass transition behavior. An elementary model, incorporating the idealized motion, is the independent atom model, originally developed to treat self diffusion in monatomic liquids. For supercooled liquids, in the independent atom model, the vanishing of self diffusion at a finite temperature implies the same property for the transit probability. The vanishing of the transit probability at a finite temperature supports the view that transits are not merely thermally activated, but are controlled by phase-space correlations. For supercooled liquid sodium, the transit probability has Vogel-Tamann-Fulcher temperature dependence. The independent atom model is shown to be capable of exhibiting all the essential glass transition properties, including rate dependence of the glass transition temperature, and both exponential and nonexponential relaxation.

  4. Antiferromagnetic spin chain behavior and a transition to 3D magnetic order in Cu(D,L-alanine)2: Roles of H-bonds

    NASA Astrophysics Data System (ADS)

    Calvo, Rafael; Sartoris, Rosana P.; Calvo, Hernán L.; Chagas, Edson F.; Rapp, Raul E.

    2016-05-01

    We study the spin chain behavior, a transition to 3D magnetic order and the magnitudes of the exchange interactions for the metal-amino acid complex Cu(D,L-alanine)2•H2O, a model compound to investigate exchange couplings supported by chemical paths characteristic of biomolecules. Thermal and magnetic data were obtained as a function of temperature (T) and magnetic field (B0). The magnetic contribution to the specific heat, measured between 0.48 and 30 K, displays above 1.8 K a 1D spin-chain behavior that can be fitted with an intrachain antiferromagnetic (AFM) exchange coupling constant 2J0=(-2.12±0.08) cm-1 (defined as ℋex(i,i+1) = -2J0SiṡSi+1), between neighbor coppers at 4.49 Å along chains connected by non-covalent and H-bonds. We also observe a narrow specific heat peak at 0.89 K indicating a phase transition to a 3D magnetically ordered phase. Magnetization curves at fixed T = 2, 4 and 7 K with B0 between 0 and 9 T, and at T between 2 and 300 K with several fixed values of B0 were globally fitted by an intrachain AFM exchange coupling constant 2J0=(-2.27±0.02) cm-1 and g = 2.091±0.005. Interchain interactions J1 between coppers in neighbor chains connected through long chemical paths with total length of 9.51 Å cannot be estimated from magnetization curves. However, observation of the phase transition in the specific heat data allows estimating the range 0.1≤|2J1|≤0.4 cm-1, covering the predictions of various approximations. We analyze the magnitudes of 2J0 and 2J1 in terms of the structure of the corresponding chemical paths. The main contribution in supporting the intrachain interaction is assigned to H-bonds while the interchain interactions are supported by paths containing H-bonds and carboxylate bridges, with the role of the H-bonds being predominant. We compare the obtained intrachain coupling with studies of compounds showing similar behavior and discuss the validity of the approximations allowing to calculate the interchain

  5. Nature of the first-order liquid-liquid phase transition in supercooled silicon

    NASA Astrophysics Data System (ADS)

    Zhao, G.; Yu, Y. J.; Tan, X. M.

    2015-08-01

    The first-order liquid-liquid phase transition in supercooled Si is revisited by long-time first-principle molecular dynamics simulations. As the focus of the present paper, its nature is revealed by analyzing the inherent structures of low-density liquid (LDL) and high-density liquid (HDL). Our results show that it is a transition between a sp3-hybridization LDL and a white-tin-like HDL. This uncovers the origin of the semimetal-metal transition accompanying it and also proves that HDL is the metastable extension of high temperature equilibrium liquid into the supercooled regime. The pressure-temperature diagram of supercooled Si thus can be regarded in some respects as shifted reflection of its crystalline phase diagram.

  6. Using the Flow-3D General Moving Object Model to Simulate Coupled Liquid Slosh - Container Dynamics on the SPHERES Slosh Experiment: Aboard the International Space Station

    NASA Technical Reports Server (NTRS)

    Schulman, Richard; Kirk, Daniel; Marsell, Brandon; Roth, Jacob; Schallhorn, Paul

    2013-01-01

    The SPHERES Slosh Experiment (SSE) is a free floating experimental platform developed for the acquisition of long duration liquid slosh data aboard the International Space Station (ISS). The data sets collected will be used to benchmark numerical models to aid in the design of rocket and spacecraft propulsion systems. Utilizing two SPHERES Satellites, the experiment will be moved through different maneuvers designed to induce liquid slosh in the experiment's internal tank. The SSE has a total of twenty-four thrusters to move the experiment. In order to design slosh generating maneuvers, a parametric study with three maneuvers types was conducted using the General Moving Object (GMO) model in Flow-30. The three types of maneuvers are a translation maneuver, a rotation maneuver and a combined rotation translation maneuver. The effectiveness of each maneuver to generate slosh is determined by the deviation of the experiment's trajectory as compared to a dry mass trajectory. To fully capture the effect of liquid re-distribution on experiment trajectory, each thruster is modeled as an independent force point in the Flow-3D simulation. This is accomplished by modifying the total number of independent forces in the GMO model from the standard five to twenty-four. Results demonstrate that the most effective slosh generating maneuvers for all motions occurs when SSE thrusters are producing the highest changes in SSE acceleration. The results also demonstrate that several centimeters of trajectory deviation between the dry and slosh cases occur during the maneuvers; while these deviations seem small, they are measureable by SSE instrumentation.

  7. 3D image of Brittle/Ductile transition in active volcanic area and its implication on seismicity: The Campi Flegrei caldera case study

    NASA Astrophysics Data System (ADS)

    Castaldo, Raffaele; Luca, D'auria; Susi, Pepe; Giuseppe, Solaro; Pietro, Tizzani

    2015-04-01

    The thermo-rheology of the rocks is a crucial aspect to understand the mechanical behavior of the crust in young and tectonically active area. As a consequence, several studies have been performed since last decades in order to understand the role of thermic state in the evolution of volcanic environments. In this context, we analyze the upper crust rheology of the Campi Flegrei active caldera (Southern Italy). Our target is the evaluation of the 3D geometry of the Brittle-Ductile transition beneath the resurgent caldera, by integrating the available geological, geochemical, and geophysical data. We first performed a numerical thermal model by using the a priori geological and geophysical information; than we employ the retrieved isothermal distribution to image the rheological stratification of the shallow crust beneath caldera. In particular, considering both the thermal proprieties and the mechanical heterogeneities of the upper crust, we performed, in a Finite Element environment, a 3D conductive time dependent thermal model through an numerical of solution of the Fourier equation. The dataset consist in temperature measurements recorded in several deep wells. More specifically, the geothermal gradients were measured in seven deep geothermal boreholes, located in three main distinct areas: Mofete, Licola, and San Vito. In addition, we take into account also the heat flow density map at the caldera surface calculated by considering the thermal measurements carried out in 30 shallow water wells. We estimate the isothermal distribution of the crust calibrating two model parameters: the heat production [W], associated to the magma injection episodes in the last 60 kyears within the magma chamber and the heat flow coefficient [W/m2*K] at the external surface. In particular, the optimization procedure has been performed using an exhaustive grid search, to minimize the differences between model and experimental measurements. The achieved results allowed us to

  8. Erasing no-man's land by thermodynamically stabilizing the liquid-liquid transition in tetrahedral particles.

    PubMed

    Smallenburg, Frank; Filion, Laura; Sciortino, Francesco

    2014-09-01

    One of the most controversial hypotheses for explaining the origin of the thermodynamic anomalies characterizing liquid water postulates the presence of a metastable second-order liquid-liquid critical point [1] located in the "no-man's land" [2]. In this scenario, two liquids with distinct local structure emerge near the critical temperature. Unfortunately, since spontaneous crystallization is rapid in this region, experimental support for this hypothesis relies on significant extrapolations, either from the metastable liquid or from amorphous solid water [3, 4]. Although the liquid-liquid transition is expected to feature in many tetrahedrally coordinated liquids, including silicon [5], carbon [6] and silica, even numerical studies of atomic and molecular models have been unable to conclusively prove the existence of this transition. Here we provide such evidence for a model in which it is possible to continuously tune the softness of the interparticle interaction and the flexibility of the bonds, the key ingredients controlling the existence of the critical point. We show that conditions exist where the full coexistence is thermodynamically stable with respect to crystallization. Our work offers a basis for designing colloidal analogues of water exhibiting liquid-liquid transitions in equilibrium, opening the way for experimental confirmation of the original hypothesis.

  9. Photoinitiation and Inhibition under Monochromatic Green Light for Storage of Colored 3D Images in Holographic Polymer-Dispersed Liquid Crystals.

    PubMed

    Chen, Guannan; Ni, Mingli; Peng, Haiyan; Huang, Feihong; Liao, Yonggui; Wang, Mingkui; Zhu, Jintao; Roy, V A L; Xie, Xiaolin

    2017-01-18

    Holographic photopolymer composites have garnered a great deal of interest in recent decades, not only because of their advantageous light sensitivity but also due to their attractive capabilities of realizing high capacity three-dimensional (3D) data storage that is long-term stable within two-dimensional (2D) thin films. For achieving high performance holographic photopolymer composites, it is of critical importance to implement precisely spatiotemporal control over the photopolymerization kinetics and gelation during holographic recording. Though a monochromatic blue light photoinitibitor has been demonstrated to be useful for improving the holographic performance, it is impractical to be employed for constructing holograms under green light due to the severe restriction of the First Law of Photochemistry, while holography under green light is highly desirable considering the relatively low cost of laser source and high tolerance to ambient vibration for image reconstruction. Herein, we disclose the concurrent photoinitiation and inhibition functions of the rose bengal (RB)/N-phenylglycine (NPG) system upon green light illumination, which result in significant enhancement of the diffraction efficiency of holographic polymer-dispersed liquid crystal (HPDLC) gratings from zero up to 87.6 ± 1.3%, with an augmentation of the RB concentration from 0.06 × 10(-3) to 9.41 × 10(-3) mol L(-1). Interestingly, no detectable variation of the ϕ(1/2)kp/kt(1/2), which reflects the initiation efficiency and kinetic constants, is given when increasing the RB concentration. The radical inhibition by RBH(•) is believed to account for the greatly improved phase separation and enhanced diffraction efficiency, through shortening the weight-average polymer chain length and subsequently delaying the photopolymerization gelation. The reconstructed colored 3D images that are easily identifiable to the naked eye under white light demonstrate great potential to be applied for advanced

  10. Synthesis of functionalized 3D porous graphene using both ionic liquid and SiO2 spheres as "spacers" for high-performance application in supercapacitors.

    PubMed

    Li, Tingting; Li, Na; Liu, Jiawei; Cai, Kai; Foda, Mohamed F; Lei, Xiaomin; Han, Heyou

    2015-01-14

    In this work, a high-capacity supercapacitor material based on functionalized three-dimensional (3D) porous graphene was fabricated by low temperature hydrothermal treatment of graphene oxide (GO) using both ionic liquid (IL) and SiO2 spheres as "spacers". In the synthesis, the introduction of dual "spacers" effectively enlarged the interspace between graphene sheets and suppressed their re-stacking. In addition, the IL also acted as a structure-directing agent playing a crucial role in inducing the formation of unique 3D architectures. Consequently, fast electron/ion transport channels were successfully constructed and numerous oxygen-containing groups on graphene sheets were effectively reserved, which had unique advantages in decreasing ion diffusion resistance and providing additional pseudocapacitance. As expected, the obtained material exhibited superior specific capacitance and rate capability compared to single "spacer" designed electrodes and simultaneously maintained excellent cycling stability. In particular, there was nearly no loss of its initial capacitance after 3000 cycles. In addition, we further assembled a symmetric two-electrode device using the material, which showed outstanding flexibility and low equivalent series resistance (ESR). More importantly, it was capable of yielding a maximum power density of about 13.3 kW kg(-1) with an energy density of about 7.0 W h kg(-1) at a voltage of 1.0 V in 1 M H2SO4 electrolyte. All these impressive results demonstrate that the material obtained by this approach is greatly promising for application in high-performance supercapacitors.

  11. Liquid-liquid transition in supercooled water suggested by microsecond simulations.

    PubMed

    Li, Yaping; Li, Jicun; Wang, Feng

    2013-07-23

    The putative liquid-liquid phase transition in supercooled water has been used to explain many anomalous behaviors of water. However, no direct experimental verification of such a phase transition has been accomplished, and theoretical studies from different simulations contradict each other. We investigated the putative liquid-liquid phase transition using the Water potential from Adaptive Force Matching for Ice and Liquid (WAIL). The simulation reveals a first-order phase transition in the supercooled regime with the critical point at ~207 K and 50 MPa. Normal water is high-density liquid (HDL). Low-density liquid (LDL) emerges at lower temperatures. The LDL phase has a density only slightly larger than that of the ice-Ih and shows more long-range order than HDL. However, the transformation from LDL to HDL is spontaneous across the first-order phase transition line, suggesting the LDL configuration is not poorly formed nanocrystalline ice. It has been demonstrated in the past that the WAIL potential provides reliable predictions of water properties such as melting temperature and temperature of maximum density. Compared with other simple water potentials, WAIL is not biased by fitting to experimental properties, and simulation with this potential reflects the prediction of a high-quality first-principle potential energy surface.

  12. Liquid-liquid phase transition and structure inheritance in carbon films

    PubMed Central

    He, Yezeng; Li, Hui; Jiang, Yanyan; Li, Xiongying; Bian, Xiufang

    2014-01-01

    Molecular dynamics simulations are performed to study the cooling process of quasi-2D liquid carbon. Our results show an obvious liquid-liquid phase transition (LLPT) from the twofold coordinated liquid to the threefold coordinated liquid with the decrease of temperature, followed by a liquid-solid phase transition (LSPT). The LLPT can be regarded as the preparation stage of LSPT. During the cooling process, the chain structures firstly self-assemble into some ring structures and then aggregate into some stable islands which can further connect together to form a complete polycrystalline film. The threefold coordinated structures play an important role in the formation of atomic rings. The inheritance of the threefold coordinated structures provides essential condition to form rings and islands. PMID:24407276

  13. Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

    DOE PAGES

    Cheng, Lan; Gauss, Jürgen; Ruscic, Branko; ...

    2017-01-12

    Benchmark scalar-relativistic coupled-cluster calculations for dissociation energies of the 20 diatomic molecules containing 3d transition metals in the 3dMLBE20 database ( J. Chem. Theory Comput. 2015, 11, 2036) are reported in this paper. Electron correlation and basis set effects are systematically studied. The agreement between theory and experiment is in general satisfactory. For a subset of 16 molecules, the standard deviation between computational and experimental values is 9 kJ/mol with the maximum deviation being 15 kJ/mol. The discrepancies between theory and experiment remain substantial (more than 20 kJ/mol) for VH, CrH, CoH, and FeH. To explore the source of themore » latter discrepancies, the analysis used to determine the experimental dissociation energies for VH and CrH is revisited. It is shown that, if improved values are used for the heterolytic C–H dissociation energies of di- and trimethylamine involved in the experimental determination, the experimental values for the dissociation energies of VH and CrH are increased by 18 kJ/mol, such that D0(VH) = 223 ± 7 kJ/mol and D0(CrH) = 204 ± 7 kJ/mol (or De(VH) = 233 ± 7 kJ/mol and De(CrH) = 214 ± 7 kJ/mol). Finally, the new experimental values agree quite well with the calculated values, showing the consistency of the computation and the measured reaction thresholds.« less

  14. Intrinsic response of polymer liquid crystals in photochemical phase transition

    SciTech Connect

    Ikeda, Tomiki; Sasaki, Takeo; Kim, Haengboo )

    1991-01-24

    Time-resolved measurements were performed on the photochemically induced isothermal phase transition of polymer liquid crystals (PLC) with mesogenic side chains of phenyl benzoate (PAPB3) and cyanobiphenyl (PACB3) under conditions wherein the photochemical reaction of the doped photoresponsive molecule (4-butyl-4-{prime}-methoxyazobenzene, BMAB) was completed within {approximately} 10 ns, and the subsequent phase transition of the matrix PLC from nematic (N) to isotropic (I) state was followed by time-resolved measurements of the birefringence of the system. Formation of a sufficient amount of the cis isomer of BMAB with a single pulse of a laser lowered the N-I phase transition temperature of the mixture, inducing the N-I phase transition of PLCs isothermally in a time range of {approximately} 200 ms. This time range is comparable to that of low molecular weight liquid crystals, indicating that suppression in mobility of mesogens in PLCs does not affect significantly the thermodynamically controlled process.

  15. The liquid-liquid phase transition in silicon revealed by snapshots of valence electrons.

    PubMed

    Beye, Martin; Sorgenfrei, Florian; Schlotter, William F; Wurth, Wilfried; Föhlisch, Alexander

    2010-09-28

    The basis for the anomalies of water is still mysterious. Quite generally tetrahedrally coordinated systems, also silicon, show similar thermodynamic behavior but lack--like water--a thorough explanation. Proposed models--controversially discussed--explain the anomalies as a remainder of a first-order phase transition between high and low density liquid phases, buried deeply in the "no man's land"--a part of the supercooled liquid region where rapid crystallization prohibits any experimental access. Other explanations doubt the existence of the phase transition and its first-order nature. Here, we provide experimental evidence for the first-order-phase transition in silicon. With ultrashort optical pulses of femtosecond duration we instantaneously heat the electronic system of silicon while the atomic structure as defined by the much heavier nuclear system remains initially unchanged. Only on a picosecond time scale the energy is transferred into the atomic lattice providing the energy to drive the phase transitions. With femtosecond X-ray pulses from FLASH, the free-electron laser at Hamburg, we follow the evolution of the valence electronic structure during this process. As the relevant phases are easily distinguishable in their electronic structure, we track how silicon melts into the low-density-liquid phase while a second phase transition into the high-density-liquid phase only occurs after the latent heat for the first-order phase transition has been transferred to the atomic structure. Proving the existence of the liquid-liquid phase transition in silicon, the hypothesized liquid-liquid scenario for water is strongly supported.

  16. Self-Assembled Polymeric Ionic Liquid-Functionalized Cellulose Nano-crystals: Constructing 3D Ion-conducting Channels Within Ionic Liquid-based Composite Polymer Electrolytes.

    PubMed

    Shi, Qing Xuan; Xia, Qing; Xiang, Xiao; Ye, Yun Sheng; Peng, Hai Yan; Xue, Zhi Gang; Xie, Xiao Lin; Mai, Yiu-Wing

    2017-09-04

    Composite polymeric and ionic liquid (IL) electrolytes are some of the most promising electrolyte systems for safer battery technology. Although much effort has been directed towards enhancing the transport properties of polymer electrolytes (PEs) through nanoscopic modification by incorporating nano-fillers, it is still difficult to construct ideal ion conducting networks. Here, a novel class of three-dimensional self-assembled polymeric ionic liquid (PIL)-functionalized cellulose nano-crystals (CNC) confining ILs in surface-grafted PIL polymer chains, able to form colloidal crystal polymer electrolytes (CCPE), is reported. The high-strength CNC nano-fibers, decorated with PIL polymer chains, can spontaneously form three-dimensional interpenetrating nano-network scaffolds capable of supporting electrolytes with continuously connected ion conducting networks with IL being concentrated in conducting domains. These new CCPE have exceptional ionic conductivities, low activation energies (close to bulk IL electrolyte with dissolved Li salt), high Li(+) transport numbers, low interface resistances and improved interface compatibilities. Furthermore, the CCPE displays good electrochemical properties and a good battery performance. This approach offers a route to leak-free, non-flammable and high ionic conductivity solid-state PE in energy conversion devices. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Glass–liquid transition of water at high pressure

    PubMed Central

    Andersson, Ove

    2011-01-01

    The knowledge of the existence of liquid water under extreme conditions and its concomitant properties are important in many fields of science. Glassy water has previously been prepared by hyperquenching micron-sized droplets of liquid water and vapor deposition on a cold substrate (ASW), and its transformation to an ultraviscous liquid form has been reported on heating. A densified amorphous solid form of water, high-density amorphous ice (HDA), has also been made by collapsing the structure of ice at pressures above 1 GPa and temperatures below approximately 140 K, but a corresponding liquid phase has not been detected. Here we report results of heat capacity Cp and thermal conductivity, in situ, measurements, which are consistent with a reversible transition from annealed HDA to ultraviscous high-density liquid water at 1 GPa and 140 K. On heating of HDA, the Cp increases abruptly by (3.4 ± 0.2) J mol-1 K-1 before crystallization starts at (153 ± 1) K. This is larger than the Cp rise at the glass to liquid transition of annealed ASW at 1 atm, which suggests the existence of liquid water under these extreme conditions. PMID:21690361

  18. An improved model for the transit entropy of monatomic liquids

    SciTech Connect

    Wallace, Duane C; Chisolm, Eric D; Bock, Nicolas

    2009-01-01

    In the original formulation of V-T theory for monatomic liquid dynamics, the transit contribution to entropy was taken to be a universal constant, calibrated to the constant-volume entropy of melting. This model suffers two deficiencies: (a) it does not account for experimental entropy differences of {+-}2% among elemental liquids, and (b) it implies a value of zero for the transit contribution to internal energy. The purpose of this paper is to correct these deficiencies. To this end, the V-T equation for entropy is fitted to an overall accuracy of {+-}0.1% to the available experimental high temperature entropy data for elemental liquids. The theory contains two nuclear motion contributions: (a) the dominant vibrational contribution S{sub vib}(T/{theta}{sub 0}), where T is temperature and {theta}{sub 0} is the vibrational characteristic temperature, and (b) the transit contribution S{sub tr}(T/{theta}{sub tr}), where {theta}{sub tr} is a scaling temperature for each liquid. The appearance of a common functional form of S{sub tr} for all the liquids studied is a property of the experimental data, when analyzed via the V-T formula. The resulting S{sub tr} implies the correct transit contribution to internal energy. The theoretical entropy of melting is derived, in a single formula applying to normal and anomalous melting alike. An ab initio calculation of {theta}{sub 0}, based on density functional theory, is reported for liquid Na and Cu. Comparison of these calculations with the above analysis of experimental entropy data provides verification of V-T theory. In view of the present results, techniques currently being applied in ab initio simulations of liquid properties can be employed to advantage in the further testing and development of V-T theory.

  19. Continuous transitions between composite Fermi liquid and Landau Fermi liquid: A route to fractionalized Mott insulators

    NASA Astrophysics Data System (ADS)

    Barkeshli, Maissam; McGreevy, John

    2012-08-01

    One of the most successful theories of a non-Fermi-liquid metallic state is the composite Fermi-liquid (CFL) theory of the half-filled Landau level. In this paper, we study continuous quantum phase transitions out of the CFL state and into a Landau Fermi liquid, in the limit of no disorder and fixed particle number. This transition can be induced by tuning the bandwidth of the Landau level relative to the interaction energy, for instance through an externally applied periodic potential. We find a transition to the Landau Fermi liquid through a gapless Mott insulator with a Fermi surface of neutral fermionic excitations. In the presence of spatial symmetries, we also find a direct continuous transition between the CFL and the Landau Fermi liquid. The transitions have a number of characteristic observable signatures, including the presence of two crossover temperature scales, resistivity jumps, and vanishing compressibility. When the composite fermions are paired instead, our results imply quantum critical points between various non-Abelian topological states, including the ν=1/2 Moore-Read Pfaffian [Ising × U(1) topological order], a version of the Kitaev B phase (Ising topological order), and paired electronic superconductors. To study such transitions, we use a projective construction of the CFL, which goes beyond the conventional framework of flux attachment to include a broader set of quantum fluctuations. These considerations suggest a possible route to fractionalized Mott insulators by starting with fractional quantum Hall states and tuning the Landau-level bandwidth.

  20. Effect of degree of crosslinking and polymerization of 3D printable polymer/ionic liquid composites on performance of stretchable piezoresistive sensors

    NASA Astrophysics Data System (ADS)

    Lee, Jeongwoo; Faruk Emon, Md Omar; Vatani, Morteza; Choi, Jae-Won

    2017-03-01

    Ionic liquid (IL)/polymer composites (1-ethyl-3-methyl-imidazolium tetrafluoroborate (EMIMBF4)/2-[[(butylamino)carbonyl]oxy]ethyl acrylate (BACOEA)) were fabricated to use as sensing materials for stretchable piezoresistive tactile sensors. The detectability of the IL/polymer composites was enhanced because the ionic transport properties of EMIMBF4 in the composites were improved by the synergic actions between the coordinate sites generated by the local motion of BACOEA chain segments under enough activation energy. The performance of the piezoresistive sensors was investigated with the degree of crosslinking and polymerization of the IL/polymer composites. As the compressive strain was increased, the distance between two electrodes decreased, and the motion of polymer chains and IL occurred, resulting in a decrease in the electrical resistance of the sensors. We have confirmed that the sensitivity of the sensors are affected by the degree of crosslink and polymerization of the IL/polymer composites. In addition, all of the materials (skins, sensing material, and electrode) used in this study are photo-curable, and thus the stretchable piezoresistive tactile sensors can be successfully fabricated by 3D printing.

  1. 3D hierarchical assembly of ultrathin MnO2 nanoflakes on silicon nanowires for high performance micro-supercapacitors in Li- doped ionic liquid.

    PubMed

    Dubal, Deepak P; Aradilla, David; Bidan, Gérard; Gentile, Pascal; Schubert, Thomas J S; Wimberg, Jan; Sadki, Saïd; Gomez-Romero, Pedro

    2015-05-18

    Building of hierarchical core-shell hetero-structures is currently the subject of intensive research in the electrochemical field owing to its potential for making improved electrodes for high-performance micro-supercapacitors. Here we report a novel architecture design of hierarchical MnO2@silicon nanowires (MnO2@SiNWs) hetero-structures directly supported onto silicon wafer coupled with Li-ion doped 1-Methyl-1-propylpyrrolidinium bis(trifluromethylsulfonyl)imide (PMPyrrBTA) ionic liquids as electrolyte for micro-supercapacitors. A unique 3D mesoporous MnO2@SiNWs in Li-ion doped IL electrolyte can be cycled reversibly across a voltage of 2.2 V and exhibits a high areal capacitance of 13 mFcm(-2). The high conductivity of the SiNWs arrays combined with the large surface area of ultrathin MnO2 nanoflakes are responsible for the remarkable performance of these MnO2@SiNWs hetero-structures which exhibit high energy density and excellent cycling stability. This combination of hybrid electrode and hybrid electrolyte opens up a novel avenue to design electrode materials for high-performance micro-supercapacitors.

  2. 3D hierarchical assembly of ultrathin MnO2 nanoflakes on silicon nanowires for high performance micro-supercapacitors in Li- doped ionic liquid

    PubMed Central

    Dubal, Deepak P.; Aradilla, David; Bidan, Gérard; Gentile, Pascal; Schubert, Thomas J.S.; Wimberg, Jan; Sadki, Saïd; Gomez-Romero, Pedro

    2015-01-01

    Building of hierarchical core-shell hetero-structures is currently the subject of intensive research in the electrochemical field owing to its potential for making improved electrodes for high-performance micro-supercapacitors. Here we report a novel architecture design of hierarchical MnO2@silicon nanowires (MnO2@SiNWs) hetero-structures directly supported onto silicon wafer coupled with Li-ion doped 1-Methyl-1-propylpyrrolidinium bis(trifluromethylsulfonyl)imide (PMPyrrBTA) ionic liquids as electrolyte for micro-supercapacitors. A unique 3D mesoporous MnO2@SiNWs in Li-ion doped IL electrolyte can be cycled reversibly across a voltage of 2.2 V and exhibits a high areal capacitance of 13 mFcm−2. The high conductivity of the SiNWs arrays combined with the large surface area of ultrathin MnO2 nanoflakes are responsible for the remarkable performance of these MnO2@SiNWs hetero-structures which exhibit high energy density and excellent cycling stability. This combination of hybrid electrode and hybrid electrolyte opens up a novel avenue to design electrode materials for high-performance micro-supercapacitors. PMID:25985388

  3. New insights in the velocity dependency of the external mass transfer coefficient in 2D and 3D porous media for liquid chromatography.

    PubMed

    Deridder, Sander; Desmet, Gert

    2012-03-02

    Numerical calculations of the mobile zone mass transfer rate in a variety of ordered 2D and 3D structures are presented. These calculations are in line with earlier theoretical and experimental findings made in the field of chemical engineering and suggest that the Sherwood-number (Sh(m)) appearing in the mobile phase mass transfer term of the general plate height expression of liquid chromatography is not correctly predicted by the Wilson-Geankoplis--or the Kataoka--or the penetration model expression that have been used up to now to in the field of LC, and that at least more research is needed before these expressions can be continued to be used with confidence. The aforementioned expressions were obtained by neglecting the effect of axial dispersion on the mass transfer process, and it seems that they therefore underestimate the true Sh(m)-number by a factor of 2-5 around the minimum of the van Deemter-curve. New correlations describing the variation of the Sh(m)-coefficient as a function of the reduced velocity for a number of other packing geometries (tetrahedral monolith, 2D pillar array) are proposed. These correlations are in agreement with earlier theoretical and experimental studies showing that at low velocities the local-driving force-based Sh(m)-value is of the order of 10-20 in a packed bed column with an external porosity on the order of 35-40%.

  4. Catalytic effect of nanoparticle 3d-transition metals on hydrogen storage properties in magnesium hydride MgH2 prepared by mechanical milling.

    PubMed

    Hanada, Nobuko; Ichikawa, Takayuki; Fujii, Hironobu

    2005-04-21

    We examined the catalytic effect of nanoparticle 3d-transition metals on hydrogen desorption (HD) properties of MgH(2) prepared by mechanical ball milling method. All the MgH(2) composites prepared by adding a small amount of nanoparticle Fe(nano), Co(nano), Ni(nano), and Cu(nano) metals and by ball milling for 2 h showed much better HD properties than the pure ball-milled MgH(2) itself. In particular, the 2 mol % Ni(nano)-doped MgH(2) composite prepared by soft milling for a short milling time of 15 min under a slow milling revolution speed of 200 rpm shows the most superior hydrogen storage properties: A large amount of hydrogen ( approximately 6.5 wt %) is desorbed in the temperature range from 150 to 250 degrees C at a heating rate of 5 degrees C/min under He gas flow with no partial pressure of hydrogen. The EDX micrographs corresponding to Mg and Ni elemental profiles indicated that nanoparticle Ni metals as catalyst homogeneously dispersed on the surface of MgH(2). In addition, it was confirmed that the product revealed good reversible hydriding/dehydriding cycles even at 150 degrees C. The hydrogen desorption kinetics of catalyzed and noncatalyzed MgH(2) could be understood by a modified first-order reaction model, in which the surface condition was taken into account.

  5. Antiferromagnetic half metallicity in codoped chalcopyrite semiconductors Cu(Al 1 - 2 xAxBx)Se2 (A and B are 3d transition-metal atoms)

    NASA Astrophysics Data System (ADS)

    Shahjahan, M.; Oguchi, T.

    2016-06-01

    Electronic structures and magnetic properties of group I-III-VI2 chalcopyrite-type compounds Cu(Al 1 - 2 xAxBx)Se2 are calculated using the Korringa-Kohn-Rostoker Green's function method, where A (Ti, V, Cr, Mn) and B (Fe, Co, Ni) are 3d transition metal atoms, and x is atomic concentration. We found that codoping of Cr-Co and V-Ni pairs at Al site of host CuAlSe2 exhibit antiferromagnetic (AF) half metallicity with low Curie temperature (TC). The AF half metallic property is supported by nullified net magnetic moment and compensated density of states in the minority spin direction. On the other hand, codoping of Cr-Ni, Mn-Co, V-Co, and Ti-Co pairs at Al site of host CuAlSe2 manifest ferrimagnetic half metallicity with a small net magnetization and keeping antiparallel local spin moments. In Mn-Co case TC is close to room temperature. Besides, Cr-Fe, V-Fe, and Ti-Ni codoping cases lead to an instable magnetic ordering and therefore obtain a disordered local moment (spin-glass like) state.

  6. Magnetization of ternary alloys based on Fe0.65Ni0.35 invar with 3d transition metal additions: An ab initio study

    NASA Astrophysics Data System (ADS)

    Onoue, Masatoshi; Trimarchi, Giancarlo; Freeman, Arthur J.; Popescu, Voicu; Matsen, Marc R.

    2015-01-01

    Smart susceptors are being developed for use as tooling surfaces in molding machines that use apply electro-magnetic induction heating to mold and form plastics or metal powders into structural parts, e.g., on aerospace and automotive manufacturing lines. The optimal magnetic materials for the induction heating process should have large magnetization, high magnetic permeability, but also small thermal expansion coefficient. The Fe0.65Ni0.35 invar alloy with its negligible thermal expansion coefficient is thus a natural choice for this application. Here, we use density functional theory as implemented through the Korringa-Kohn-Rostoker method within the coherent-potential approximation, to design new alloys with the large magnetization desired for smart susceptor applications. We consider the Fe0.65-xNi0.35-yMx+y alloys derived from Fe0.65Ni0.35 invar adding a third element M = Sc, Ti, V, Cr, Mn, or Co with concentration (x + y) reaching up to 5 at. %. We find that the total magnetization depends linearly on the concentration of M. Specifically, the early 3d transition metals from Sc to Cr decrease the magnetization with respect to that of the invar alloy whereas Mn and Co increase it.

  7. Single-Crystal to Single-Crystal Phase Transition and Segmented Thermochromic Luminescence in a Dynamic 3D Interpenetrated Ag(I) Coordination Network.

    PubMed

    Yan, Zhi-Hao; Li, Xiao-Yu; Liu, Li-Wei; Yu, Si-Qi; Wang, Xing-Po; Sun, Di

    2016-02-01

    A new 3D Ag(I)-based coordination network, [Ag2(pz)(bdc)·H2O]n (1; pz = pyrazine and H2bdc = benzene-1,3-dicarboxylic acid), was constructed by one-pot assembly and structurally established by single-crystal X-ray diffraction at different temperatures. Upon cooling from 298 to 93 K, 1 undergo an interesting single-crystal to single-crystal phase transition from orthorhombic Ibca (Z = 16) to Pccn (Z = 32) at around 148 K. Both phases show a rare 2-fold-interpenetrated 4-connected lvt network but incorporate different [Ag2(COO)2] dimeric secondary building units. It is worth mentioning that complex 1 shows red- and blue-shifted luminescences in the 290-170 and 140-80 K temperature ranges, respectively. The variable-temperature single-crystal X-ray crystallographic studies suggest that the argentophilic interactions and rigidity of the structure dominated the luminescence chromism trends at the respective temperature ranges. Upon being mechanically ground, 1 exhibits a slight mechanoluminescence red shift from 589 to 604 nm at 298 K.

  8. Electronic and Sturctural Transitions in Dense Liquid Sodium

    SciTech Connect

    Raty, J Y; Schwegler, E R; Bonev, S A

    2007-08-06

    At ambient conditions, the light alkali metals are free-electron like crystals with a highly symmetric structure. However, they were shown recently to exhibit unexpected complexity under pressure. It was predicted from theory and later confirmed by experiment that Li and Na undergo a sequence of symmetry breaking transitions driven by a Peierls mechanism. Most recently, measurements of the Na melting curve revealed an unprecedented and still unexplained drop in the melting temperature from 1000 K at 30 GPa to room temperature at 120 GPa. Here we report results from ab initio calculations that explain the unusual melting behavior in dense Na. We show that molten Na undergoes a series of pressure-induced structural and electronic transitions analogous to that observed in solid Na, but commencing at much lower pressure in the presence of disorder. With increasing pressure, liquid Na initially evolves by assuming a more compact local structure. However, a transition to a lower coordinated liquid takes place at a pressure around 65 GPa, accompanied by a threefold drop in electrical conductivity. A pseudogap opening at the Fermi level, an effect previously not observed in a liquid metal, drives this transition. Remarkably, the lower coordinated liquid emerges at rather elevated temperatures and above the stability region of a closed packed free electron-like metal. We predict that similar exotic behavior is possible in other materials as well.

  9. Investigation of Dielectric Properties of Liquid Crystals near Phase Transitions

    NASA Astrophysics Data System (ADS)

    Kordell, Michael; Lawson, Tracy; Prayaga, Chandra; Ujj, Laszlo

    2010-03-01

    Precise capacitance measurement has been performed near the phase transitions of scientifically important liquid crystals such as 8-CB. The details of the measurements to get high precision data on dielectric constant and its temperature dependence will be presented. The results show significant changes of the dielectric properties of the liquid crystal near the smectic-to-nematic and nematic-to-liquid phase transitions attributed to structural changes of the relevant phases. In order to measure the details of the functional dependence near the phase transition, the temperature was varied with milliKelvin precision. The data was obtained using a self-assembled RC circuit with phase sensitive lock-in amplifier detection. Calibration of the device was made by measuring known standard capacitances. In order to get high accuracy the measurement was completely computer controlled. The Method applied here will contribute to the better understanding of thermodynamic behavior of liquid crystals and can be routinely used to characterize novel materials showing phase transitions.

  10. Microgravity Studies of Liquid-Liquid Phase Transitions in Alumina-Yttria Melts

    NASA Technical Reports Server (NTRS)

    Guynes, Buddy (Technical Monitor); Weber, Richard; Nordine, Paul

    2004-01-01

    The scientific objective of this research is to increase the fundamental knowledge base for liquid- phase processing of technologically important oxide materials. The experimental objective is to define conditions and hardware requirements for microgravity flight experiments to test and expand the experimental hypotheses that: 1. Liquid phase transitions can occur in undercooled melts by a diffusionless process. 2. Onset of the liquid phase transition is accompanied by a large change in the temperature dependence of melt viscosity. Experiments on undercooled YAG (Y3A15012)- and rare earth oxide aluminate composition liquids demonstrated a large departure from an Arrhenian temperature dependence of viscosity. Liquid YAG is nearly inviscid at its 2240 K melting point. Glass fibers were pulled from melts undercooled by ca. 600 K indicating that the viscosity is on the order of 100 Pans (1000 Poise) at 1600 K. This value of viscosity is 500 times greater than that obtained by extrapolation of data for temperatures above the melting point of YAG. These results show that the liquids are extremely fragile and that the onset of the highly non-Arrhenian viscosity-temperature relationship occurs at a temperature considerably below the equilibrium melting point of the solid phases. Further results on undercooled alumina-yttria melts containing 23-42 mole % yttrium oxide indicate that a congruent liquid-liquid phase transition occurs in the undercooled liquids. The rates of transition are inconsistent with a diffusion-limited process. This research is directed to investigation of the scientifically interesting phenomena of polyamorphism and fragility in undercooled rare earth oxide aluminum oxide liquids. The results bear on the technologically important problem of producing high value rare earth-based optical materials.

  11. Bond orientational ordering in a metastable supercooled liquid: a shadow of crystallization and liquid-liquid transition

    NASA Astrophysics Data System (ADS)

    Tanaka, Hajime

    2010-12-01

    It is widely believed that a liquid state can be characterized by a single order parameter, density, and that a transition from a liquid to solid can be described by density ordering (translational ordering). For example, this type of theory has had great success in describing the phase behaviour of hard spheres. However, there are some features that cannot be captured by such theories. For example, hard spheres crystallize into either hcp or fcc structures, without a tendency of bcc ordering which is expected by the Alexander-McTague theory based on the Landau-type free energy of the density order parameter. We also found hcp-like bond orientational ordering in a metastable supercooled liquid, which promotes nucleation of hcp crystals. Furthermore, theories based on the single order parameter cannot explain water-like thermodynamic and kinetic anomalies of a liquid and liquid-liquid transition in a single-component liquid. Based on these facts, we argue that we need an additional order parameter to describe a liquid state. It is bond orientational order, which is induced by dense packing in hard spheres or by directional bonding in molecular and atomic liquids. Bond orientational order is intrinsically of local nature, unlike translational order which is of global nature. This feature plays a unique role in crystallization and quasicrystal formation. We also reveal that bond orientational ordering is a cause of dynamic heterogeneity near a glass transition and is linked to slow dynamics. In relation to this, we note that, for describing the structuring of a highly disordered liquid, we need a structural signature of low configurational entropy, which is more general than bond orientational order. Finally, the water-like anomaly and liquid-liquid transition can be explained by bond orientational ordering due to hydrogen or covalent bonding and its cooperativity, respectively. So we argue that bond orientational ordering is a key to the physical understanding of

  12. A superconductor to superfluid phase transition in liquid metallic hydrogen.

    PubMed

    Babaev, Egor; Sudbø, Asle; Ashcroft, N W

    2004-10-07

    Although hydrogen is the simplest of atoms, it does not form the simplest of solids or liquids. Quantum effects in these phases are considerable (a consequence of the light proton mass) and they have a demonstrable and often puzzling influence on many physical properties, including spatial order. To date, the structure of dense hydrogen remains experimentally elusive. Recent studies of the melting curve of hydrogen indicate that at high (but experimentally accessible) pressures, compressed hydrogen will adopt a liquid state, even at low temperatures. In reaching this phase, hydrogen is also projected to pass through an insulator-to-metal transition. This raises the possibility of new state of matter: a near ground-state liquid metal, and its ordered states in the quantum domain. Ordered quantum fluids are traditionally categorized as superconductors or superfluids; these respective systems feature dissipationless electrical currents or mass flow. Here we report a topological analysis of the projected phase of liquid metallic hydrogen, finding that it may represent a new type of ordered quantum fluid. Specifically, we show that liquid metallic hydrogen cannot be categorized exclusively as a superconductor or superfluid. We predict that, in the presence of a magnetic field, liquid metallic hydrogen will exhibit several phase transitions to ordered states, ranging from superconductors to superfluids.

  13. High-resolution 3D structural and optical analyses of hybrid or composite materials by means of scanning probe microscopy combined with the ultramicrotome technique: an example of application to engineering of liquid crystals doped with fluorescent quantum dots

    NASA Astrophysics Data System (ADS)

    Mochalov, Konstantin E.; Efimov, Anton E.; Bobrovsky, Alexey Yu.; Agapov, Igor I.; Chistyakov, Anton A.; Oleinikov, Vladimir A.; Nabiev, Igor

    2013-05-01

    Combination of nanometer-scale 3D structural analysis with optical characterization of the same material is a challenging task. Its results may be important for nanophotonics, materials science, and quality control. We have developed a new technique for complementary high-resolution structural and optical characterization followed by optical spectroscopic and microscopic measurements accompanied by reconstruction of the 3D structure in the same area of the sample. The 3D structure is reconstructed by combination of ultramicrotomic and SPM techniques allowing the study of the 3D distribution of implanted nanoparticles and their effect on the matrix structure. The combination of scanning probe nanotomography (SPN) and optical microspectroscopy makes it possible to direct estimate how the 3D structural characteristics of materials affect their macroscopic optical properties. The technique developed has been applied to the engineering of materials made from cholesteric liquid crystals and fluorescent quantum dots (QDs). These materials permit photochemical patterning and image recording through the changes in the dissymmetry factor of circular polarization of QD emission. The differences in the polarisation images and morphological characteristics of the liquid crystal matrix have proved to be correlated with the arrangement of the areas of homogeneous distribution and nonhomogeneous clustering of QDs. The reconstruction of the 3D structure of the liquid crystal matrix in the areas of homogeneous QD distribution has shown that QDs embedded into cholesteric liquid crystal matrices do not perturb their periodic planar texture. The combined optical/SPM/ultramicrotome technique will be indispensable for evaluating the effects of inorganic nanoparticles on the organisation of organic and liquid crystal matrices, biomedical materials, cells, and tissues.

  14. Behavior of supercooled aqueous solutions stemming from hidden liquid-liquid transition in water.

    PubMed

    Biddle, John W; Holten, Vincent; Anisimov, Mikhail A

    2014-08-21

    A popular hypothesis that explains the anomalies of supercooled water is the existence of a metastable liquid-liquid transition hidden below the line of homogeneous nucleation. If this transition exists and if it is terminated by a critical point, the addition of a solute should generate a line of liquid-liquid critical points emanating from the critical point of pure metastable water. We have analyzed thermodynamic consequences of this scenario. In particular, we consider the behavior of two systems, H2O-NaCl and H2O-glycerol. We find the behavior of the heat capacity in supercooled aqueous solutions of NaCl, as reported by Archer and Carter [J. Phys. Chem. B 104, 8563 (2000)], to be consistent with the presence of the metastable liquid-liquid transition. We elucidate the non-conserved nature of the order parameter (extent of "reaction" between two alternative structures of water) and the consequences of its coupling with conserved properties (density and concentration). We also show how the shape of the critical line in a solution controls the difference in concentration of the coexisting liquid phases.

  15. Behavior of supercooled aqueous solutions stemming from hidden liquid-liquid transition in water

    NASA Astrophysics Data System (ADS)

    Biddle, John W.; Holten, Vincent; Anisimov, Mikhail A.

    2014-08-01

    A popular hypothesis that explains the anomalies of supercooled water is the existence of a metastable liquid-liquid transition hidden below the line of homogeneous nucleation. If this transition exists and if it is terminated by a critical point, the addition of a solute should generate a line of liquid-liquid critical points emanating from the critical point of pure metastable water. We have analyzed thermodynamic consequences of this scenario. In particular, we consider the behavior of two systems, H2O-NaCl and H2O-glycerol. We find the behavior of the heat capacity in supercooled aqueous solutions of NaCl, as reported by Archer and Carter [J. Phys. Chem. B 104, 8563 (2000)], to be consistent with the presence of the metastable liquid-liquid transition. We elucidate the non-conserved nature of the order parameter (extent of "reaction" between two alternative structures of water) and the consequences of its coupling with conserved properties (density and concentration). We also show how the shape of the critical line in a solution controls the difference in concentration of the coexisting liquid phases.

  16. Dynamic thermal expansivity of liquids near the glass transition.

    PubMed

    Niss, Kristine; Gundermann, Ditte; Christensen, Tage; Dyre, Jeppe C

    2012-04-01

    Based on previous works on polymers by Bauer et al. [Phys. Rev. E 61, 1755 (2000)], this paper describes a capacitative method for measuring the dynamical expansion coefficient of a viscous liquid. Data are presented for the glass-forming liquid tetramethyl tetraphenyl trisiloxane (DC704) in the ultraviscous regime. Compared to the method of Bauer et al., the dynamical range has been extended by making time-domain experiments and by making very small and fast temperature steps. The modeling of the experiment presented in this paper includes the situation in which the capacitor is not full because the liquid contracts when cooling from room temperature down to around the glass-transition temperature, which is relevant when measuring on a molecular liquid rather than a polymer.

  17. Europeana and 3D

    NASA Astrophysics Data System (ADS)

    Pletinckx, D.

    2011-09-01

    The current 3D hype creates a lot of interest in 3D. People go to 3D movies, but are we ready to use 3D in our homes, in our offices, in our communication? Are we ready to deliver real 3D to a general public and use interactive 3D in a meaningful way to enjoy, learn, communicate? The CARARE project is realising this for the moment in the domain of monuments and archaeology, so that real 3D of archaeological sites and European monuments will be available to the general public by 2012. There are several aspects to this endeavour. First of all is the technical aspect of flawlessly delivering 3D content over all platforms and operating systems, without installing software. We have currently a working solution in PDF, but HTML5 will probably be the future. Secondly, there is still little knowledge on how to create 3D learning objects, 3D tourist information or 3D scholarly communication. We are still in a prototype phase when it comes to integrate 3D objects in physical or virtual museums. Nevertheless, Europeana has a tremendous potential as a multi-facetted virtual museum. Finally, 3D has a large potential to act as a hub of information, linking to related 2D imagery, texts, video, sound. We describe how to create such rich, explorable 3D objects that can be used intuitively by the generic Europeana user and what metadata is needed to support the semantic linking.

  18. Estimation of liquid volume fraction using ultrasound transit time spectroscopy

    NASA Astrophysics Data System (ADS)

    Al-Qahtani, Saeed M.; Langton, Christian M.

    2016-12-01

    It has recently been proposed that the propagation of an ultrasound wave through complex structures, consisting of two-materials of differing ultrasound velocity, may be considered as an array of parallel ‘sonic rays’, the transit time of each determined by their relative proportion; being a minimum (t min) in entire higher velocity material, and a maximum (t max) in entire lower velocity material. An ultrasound transit time spectrum (UTTS) describes the proportion of sonic rays at an individual transit time. It has previously been demonstrated that the solid volume fraction of a solid:liquid composite, specifically acrylic step-wedges immersed in water, may be reliably estimated from the UTTS. The aim of this research was to investigate the hypothesis that the volume fraction of a two-component liquid mixture, of unequal ultrasound velocity, may also be estimated by UTTS. A through-transmission technique incorporating two 1 MHz ultrasound transducers within a horizontally-aligned cylindrical tube-housing was utilised, the proportion of silicone oil to water being varied from 0% to 100%. The liquid volume fraction was estimated from the UTTS at each composition, the coefficient of determination (R 2%) being 98.9  ±  0.7%. The analysis incorporated a novel signal amplitude normalisation technique to compensate for absorption within the silicone oil. It is therefore envisaged that the parallel sonic ray concept and the derived UTTS may be further applied to the quantification of liquid mixture composition assessment.

  19. Relationship between the liquid liquid phase transition and dynamic behaviour in the Jagla model

    NASA Astrophysics Data System (ADS)

    Xu, Limei; Ehrenberg, Isaac; Buldyrev, Sergey V.; Stanley, H. Eugene

    2006-09-01

    Using molecular dynamics simulations, we study a spherically symmetric 'two-scale' Jagla potential with both repulsive and attractive ramps. This potential displays a liquid-liquid phase transition with a positively sloped coexistence line ending at a critical point well above the equilibrium melting line. We study the dynamic behaviour in the vicinity of this liquid-liquid critical point. Below the critical point, we find that the dynamics in the more ordered high density liquid (HDL) are much slower then the dynamics in the less ordered low density liquid (LDL). Moreover, the behaviour of the diffusion constant and relaxation time in the HDL phase follows approximately an Arrhenius law, while in the LDL phase the slope of the Arrhenius fit increases upon cooling. Above the critical pressure, as we cool the system at constant pressure, the behaviour of the dynamics smoothly changes with temperature. It resembles the behaviour of the LDL at high temperatures and resembles the behaviour of the HDL at low temperatures. This dynamic crossover happens in the vicinity of the Widom line (the extension of the coexistence line into the one-phase region) which also has a positive slope. Our work suggests a possible general relation between a liquid-liquid phase transition and the change in dynamics.

  20. Nanoparticle microstructures templated by liquid crystal phase-transition dynamics

    NASA Astrophysics Data System (ADS)

    Riahinasab, Sheida T.; Elbaradei, Ahmed; Keshavarz, Amir; Stokes, Benjamin J.; Hirst, Linda S.

    2017-02-01

    Liquid crystal (LC) phase transition dynamics can be used as a powerful tool to control the assembly of dispersed nanoparticles. Tailored mesogenic ligands can both enhance and tune particle dispersion in the liquid crystal phase to create liquid crystal nano-composites - a novel type of material. Soft nanocomposites have recently risen to prominence for their potential usage in a variety of industrial applications such as photovoltaics, photonic materials, and the liquid crystal laser. Our group has developed a novel phase-transition-templating process for the generation of micron-scale, vesicle-like nanoparticle shells stabilized by mesogenic ligand-ligand interactions. The mesogenic ligand's flexible arm structure enhances ligand alignment with the local LC director, providing control over the dispersion and stabilization of nanoparticles in liquid crystal phases. In this paper we explore the capsule formation process in detail, generating QD-based capsules over a surprisingly wide range of radii. We demonstrate that the initial nanoparticle concentration and cooling rate are important parameters influencing capsule size. By increasing particle concentration of nanoparticles and reducing the cooling rate we developed large shells up to 96+/-19 μm in diameter whereas decreasing concentration and increasing the cooling rate produces shells as small as 4+/-1 μm.

  1. Characterization by combined optical and FT infrared spectra of 3d-transition metal ions doped-bismuth silicate glasses and effects of gamma irradiation.

    PubMed

    ElBatal, F H; Abdelghany, A M; ElBatal, H A

    2014-03-25

    Optical and infrared absorption spectral measurements were carried out for binary bismuth silicate glass and other derived prepared samples with the same composition and containing additional 0.2% of one of 3d transition metal oxides. The same combined spectroscopic properties were also measured after subjecting the prepared glasses to a gamma dose of 8 Mrad. The experimental optical spectra reveal strong UV-near visible absorption bands from the base and extended to all TMs-doped samples and these specific extended and strong UV-near visible absorption bands are related to the contributions of absorption from both trace iron (Fe(3+)) ions present as contaminated impurities within the raw materials and from absorption of main constituent trivalent bismuth (Bi(3+)) ions. The strong UV-near visible absorption bands are observed to suppress any further UV bands from TM ions. The studied glasses show obvious resistant to gamma irradiation and only small changes are observed upon gamma irradiation. This observed shielding behavior is related to the presence of high Bi(3+) ions with heavy mass causing the observed stability of the optical absorption. Infrared absorption spectra of the studied glasses reveal characteristic vibrational bands due to both modes from silicate network and the sharing of Bi-O linkages and the presence of TMs in the doping level (0.2%) causes no distinct changes within the number or position of the vibrational modes. The presence of high Bi2O3 content (70 mol%) appears to cause stability of the structural building units towards gamma irradiation as revealed by FTIR measurements.

  2. Structure and magnetism of a binuclear Cu(II) pyrophosphate: transition to a 3D magnetic behaviour studied by single crystal EPR.

    PubMed

    Sartoris, Rosana P; Nascimento, Otaciro R; Santana, Ricardo C; Perec, Mireille; Baggio, Ricardo F; Calvo, Rafael

    2015-03-14

    A binuclear Cu(II) compound [Cu2(bpa)2(P2O7)(H2O)2]·2.5H2O, 1, (bpa = 2,2'-bipyridylamine), with pairs of Cu(II) ions bridged by one pyrophosphate tetra-anion, was synthesized and crystallized. Its triclinic structure was determined by single-crystal X-ray diffraction. Electron paramagnetic resonance (EPR) spectra of single crystal samples of 1 were recorded for a fixed orientation of the magnetic field (B0) as a function of temperature (T) between 4.7 and 293 K, and at T = 4.7, 50 and 293 K, as a function of the orientation of B0. Below ∼8 K, the spectra are assigned to two types of mononuclear crystal defects hyperfine-coupled to one copper and two nitrogen nuclei. The g-matrices and hyperfine couplings at these T provide information about the structures of these defects. Above 10 K, the spectrum is dominated by the response of the bulk binuclear Cu(II) material, showing hyperfine interactions with two copper nuclei, collapsing to a single peak above 18 K when the units are magnetically connected, and the magnetic behaviour becomes 3D. We attribute the results above 10 K to the interplay of an AFM intrabinuclear exchange interaction J0 = -28(3) cm(-1) (defined as Hex = -J0S1·S2), and three orders of magnitude weaker exchange coupling with average magnitude |J1| ≥ 0.022 cm(-1) between Cu(II) ions in neighbouring binuclear units. The interplays between structure, exchange couplings, magnetic dimension and spin dynamics in the binuclear compound are discussed. A previously unreported situation, where the structure of the spectra arising from the anisotropic spin-spin interaction term (D) within the binuclear unit is averaged out, but the forbidden half field transition is not, is observed and explained.

  3. NFE approximation for the e/a determination for 3d-transition metal elements and their intermetallic compounds with Al and Zn

    NASA Astrophysics Data System (ADS)

    Sato, H.; Inukai, M.; Zijlstra, E. S.; Mizutani, U.

    2013-08-01

    First-principles full-potential linearized augmented plane wave (FLAPW) band calculations with subsequent FLAPW-Fourier analyses have been performed for elements from K to Cu in period 4 of the periodic table to determine the effective electrons per atom ratio (e/a). For the series of 3d-transition metals (TM), the determination of the square of the Fermi diameter ? , from which e/a is derived, has been recognized not to be straightforward because of the presence of a huge anomaly associated with the TM-d states across the Fermi level in the energy dispersion relation for electrons outside the muffin-tin sphere. The nearly free electron (NFE) approximation is newly devised to circumvent this difficulty. The centre of gravity energy ? is calculated from the energy distribution of the square of the Fourier coefficients for the FLAPW state ? . The NFE dispersion relation is constructed for the set of ? and ? in combination with the tetrahedron method. The resulting e/a values are distributed over positive numbers in the vicinity of unity for elements from Ti to Co. Instead, the e/a values for the early elements K, Ca and Sc and the late TM elements Ni and Cu were determined to be close to one, two, three, 0.50 and unity, respectively, using our previously designed local reading method. In addition, the composition dependence of e/a values for intermetallic compounds in X-TM (X = Al and Zn) alloy systems was studied to justify an appropriate choice between the local reading and NFE methods for respective elements.

  4. D2-D1 phase transition of columnar liquid crystals

    NASA Astrophysics Data System (ADS)

    Sun, Y. F.; Swift, J.

    1986-04-01

    The D2-D1 phase transition in columnar liquid crystals of the HAT series [e.g., HAT11 (triphenelene hexa-n-dodecanoate)] is discussed within the framework of Landau theory. The order parameters which describe the transition are abstracted from a tensor density function, and are associated with two irreducible representations of the symmetry group of the high-temperature D2 phase. A mechanism for a first-order transition is then suggested in accordance with both theoretical considerations and the experimental result for the D2-D1 transition. Two possible arrangements of the herringbone structure of the D1 phase are obtained, each of which gives six orientational states in the low-temperature D1 phase.

  5. Ga, Ca, and 3d transition element (Cr through Zn) partitioning among spinel-lherzolite phases from the Lanzo massif, Italy: Analytical results and crystal chemistry

    SciTech Connect

    Wogelius, R.A.; Fraser, D.G.

    1994-06-01

    Ultramafic rocks exposed in Lanzo massif, Italy is a record of mantle geochemistry, melting, sub-solidus re-equilibration. Plagioclase(+ spinel)-lherzolite samples were analyzed by Scanning Proton Microscopy, other techniques. Previous work postulated partial melting events and a two-stage sub-solidus cooling history; this paper notes Ga enrichment on spinel-clinopyroxene grain boundaries, high Ga and transition element content of spinel, and pyroxene zonation in Ca and Al. Trace element levels in olivine and orthopyroxene are also presented. Zoning trends are interpreted as due to diffusion during cooling. Olivine-clinopyroxene Cr and Ca exchange as well as clinopyroxene and spinel zonation trends indicate that the massif experienced at least two sub-solidus cooling episodes, one at 20 kbar to 1000 C and one at 8 kbar <750C. Ga levels in cores of Lanzo high-Cr spinels are high (82-66 ppM) relative to other mantle spinels (66-40 ppM), indicating enrichment. Ga content of ultramafic spinels apparently increases with Cr content; this may be due to: increased Ga solubility stemming from crystal chemical effects and/or higher Ga activities in associated silicate melts. Thus, during melting, high-Cr residual spinel may tend to buffer solid-phase Ga level. These spinels are not only rich in Ga and Cr (max 26.37 el. wt %), but also in Fe (max 21.07 el. wt %), Mn (max 3400 ppM), and Zn (max 2430 ppM). These enrichments are again due to melt extraction and partitioning into spinel structure. Low Ni (min 1050 ppM) levels are due to unsuccessful competition of Ni with Cr for octahedral structural sites caused by crystal field. Comparisons of change in partitioning vs Cr content among several 3d transition elements for spinels from Lanzo, other localities allow us to separate crystal field effects from bulk chemical effects and to show that in typical assemblages, inversion of olivine-spinel partition coefficient for Ni from <1 to >1 should occur at 11% el. wt. Cr in spinel.

  6. String theory, quantum phase transitions, and the emergent Fermi liquid.

    PubMed

    Cubrović, Mihailo; Zaanen, Jan; Schalm, Koenraad

    2009-07-24

    A central problem in quantum condensed matter physics is the critical theory governing the zero-temperature quantum phase transition between strongly renormalized Fermi liquids as found in heavy fermion intermetallics and possibly in high-critical temperature superconductors. We found that the mathematics of string theory is capable of describing such fermionic quantum critical states. Using the anti-de Sitter/conformal field theory correspondence to relate fermionic quantum critical fields to a gravitational problem, we computed the spectral functions of fermions in the field theory. By increasing the fermion density away from the relativistic quantum critical point, a state emerges with all the features of the Fermi liquid.

  7. Cluster Monte Carlo and numerical mean field analysis for the water liquid-liquid phase transition

    NASA Astrophysics Data System (ADS)

    Mazza, Marco G.; Stokely, Kevin; Strekalova, Elena G.; Stanley, H. Eugene; Franzese, Giancarlo

    2009-04-01

    Using Wolff's cluster Monte Carlo simulations and numerical minimization within a mean field approach, we study the low temperature phase diagram of water, adopting a cell model that reproduces the known properties of water in its fluid phases. Both methods allow us to study the thermodynamic behavior of water at temperatures, where other numerical approaches - both Monte Carlo and molecular dynamics - are seriously hampered by the large increase of the correlation times. The cluster algorithm also allows us to emphasize that the liquid-liquid phase transition corresponds to the percolation transition of tetrahedrally ordered water molecules.

  8. Liquid-liquid structure transition and nucleation in undercooled Co-B eutectic alloys

    NASA Astrophysics Data System (ADS)

    He, Yixuan; Li, Jinshan; Wang, Jun; Kou, Hongchao; Beagunon, Eric

    2017-06-01

    Cyclic superheating and cooling were carried out for the undercooled hypereutectic Co80B20, eutectic Co81.5B18.5, and hypoeutectic Co83B17 alloys. For each alloy, there is a critical overheating temperature T c ° at which there is a sharp increase of the mean undercooling, i.e., below (above) T c ° , and the mean undercooling is about 80 °C (200 °C). DSC measurements show that there is a thermal absorption peak in the heating process, the peak temperature of which is nearly equal to the critical overheating temperature, indicating that the temperature-induced liquid-liquid structure transition does occur and should relate highly to nucleation in the undercooled Co-B eutectic melts. The effect of the liquid-liquid structure transition on nucleation was interpreted by the recent nucleation theory that considers the structures of overheated melts, and the composition-dependent overheating temperature was ascribed to the change of local favored structures. The present work provides further evidences for the liquid-liquid structure transition and is helpful for understanding solidification in undercooled melts.

  9. Comparing two tetraalkylammonium ionic liquids. II. Phase transitions

    NASA Astrophysics Data System (ADS)

    Lima, Thamires A.; Paschoal, Vitor H.; Faria, Luiz F. O.; Ribeiro, Mauro C. C.; Ferreira, Fabio F.; Costa, Fanny N.; Giles, Carlos

    2016-06-01

    Phase transitions of the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N1114][NTf2], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N1444][NTf2], were investigated by differential scanning calorimetry (DSC), X-ray diffraction (XRD) measurements, and Raman spectroscopy. XRD and Raman spectra were obtained as a function of temperature at atmospheric pressure, and also under high pressure at room temperature using a diamond anvil cell (DAC). [N1444][NTf2] experiences glass transition at low temperature, whereas [N1114][NTf2] crystallizes or not depending on the cooling rate. Both the ionic liquids exhibit glass transition under high pressure. XRD and low-frequency Raman spectra provide a consistent physical picture of structural ordering-disordering accompanying the thermal events of crystallization, glass transition, cold crystallization, pre-melting, and melting. Raman spectra in the high-frequency range of some specific cation and anion normal modes reveal conformational changes of the molecular structures along phase transitions.

  10. Comparing two tetraalkylammonium ionic liquids. II. Phase transitions.

    PubMed

    Lima, Thamires A; Paschoal, Vitor H; Faria, Luiz F O; Ribeiro, Mauro C C; Ferreira, Fabio F; Costa, Fanny N; Giles, Carlos

    2016-06-14

    Phase transitions of the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N1114][NTf2], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N1444][NTf2], were investigated by differential scanning calorimetry (DSC), X-ray diffraction (XRD) measurements, and Raman spectroscopy. XRD and Raman spectra were obtained as a function of temperature at atmospheric pressure, and also under high pressure at room temperature using a diamond anvil cell (DAC). [N1444][NTf2] experiences glass transition at low temperature, whereas [N1114][NTf2] crystallizes or not depending on the cooling rate. Both the ionic liquids exhibit glass transition under high pressure. XRD and low-frequency Raman spectra provide a consistent physical picture of structural ordering-disordering accompanying the thermal events of crystallization, glass transition, cold crystallization, pre-melting, and melting. Raman spectra in the high-frequency range of some specific cation and anion normal modes reveal conformational changes of the molecular structures along phase transitions.

  11. A 3d-3d appetizer

    NASA Astrophysics Data System (ADS)

    Pei, Du; Ye, Ke

    2016-11-01

    We test the 3d-3d correspondence for theories that are labeled by Lens spaces. We find a full agreement between the index of the 3d N=2 "Lens space theory" T [ L( p, 1)] and the partition function of complex Chern-Simons theory on L( p, 1). In particular, for p = 1, we show how the familiar S 3 partition function of Chern-Simons theory arises from the index of a free theory. For large p, we find that the index of T[ L( p, 1)] becomes a constant independent of p. In addition, we study T[ L( p, 1)] on the squashed three-sphere S b 3 . This enables us to see clearly, at the level of partition function, to what extent G ℂ complex Chern-Simons theory can be thought of as two copies of Chern-Simons theory with compact gauge group G.

  12. 3d-3d correspondence revisited

    DOE PAGES

    Chung, Hee -Joong; Dimofte, Tudor; Gukov, Sergei; ...

    2016-04-21

    In fivebrane compactifications on 3-manifolds, we point out the importance of all flat connections in the proper definition of the effective 3d N = 2 theory. The Lagrangians of some theories with the desired properties can be constructed with the help of homological knot invariants that categorify colored Jones polynomials. Higgsing the full 3d theories constructed this way recovers theories found previously by Dimofte-Gaiotto-Gukov. As a result, we also consider the cutting and gluing of 3-manifolds along smooth boundaries and the role played by all flat connections in this operation.

  13. 3d-3d correspondence revisited

    SciTech Connect

    Chung, Hee -Joong; Dimofte, Tudor; Gukov, Sergei; Sułkowski, Piotr

    2016-04-21

    In fivebrane compactifications on 3-manifolds, we point out the importance of all flat connections in the proper definition of the effective 3d N = 2 theory. The Lagrangians of some theories with the desired properties can be constructed with the help of homological knot invariants that categorify colored Jones polynomials. Higgsing the full 3d theories constructed this way recovers theories found previously by Dimofte-Gaiotto-Gukov. As a result, we also consider the cutting and gluing of 3-manifolds along smooth boundaries and the role played by all flat connections in this operation.

  14. Modeling texture transitions in cholesteric liquid crystal droplets

    NASA Astrophysics Data System (ADS)

    Selinger, Robin; Gimenez-Pinto, Vianney; Lu, Shin-Ying; Selinger, Jonathan; Konya, Andrew

    2012-02-01

    Cholesteric liquid crystals can be switched reversibly between planar and focal-conic textures, a property enabling their application in bistable displays, liquid crystal writing tablets, e-books, and color switching ``e-skins.'' To explore voltage-pulse induced switching in cholesteric droplets, we perform simulation studies of director dynamics in three dimensions. Electrostatics calculations are solved at each time step using an iterative relaxation method. We demonstrate that as expected, a low amplitude pulse drives the transition from planar to focal conic, while a high amplitude pulse drives the transition from focal conic back to the planar state. We use the model to explore the effects of droplet shape, aspect ratio, and anchoring conditions, with the goal of minimizing both response time and energy consumption.

  15. Electrical Freedericksz transitions in nematic liquid crystals containing ferroelectric nanoparticles

    NASA Astrophysics Data System (ADS)

    Cîrtoaje, Cristina; Petrescu, Emil; Stoian, Victor

    2015-03-01

    A new theoretical approach was elaborated to explain the contradictions reported in many papers about the electric threshold for Freedericksz transition in nematic liquid crystal (NLC) with ferroparticles additives. The free energy density of the mixture was estimated and the contributions of the interaction energy of NLC molecules with ferroparticles surface were calculated. Experimental results for 5CB-BaTiO3 mixture are given.

  16. Synthesis, structure and magnetic properties of low dimensional spin systems in the 3d transition metal oxides and superconductivity in magnesium borate

    NASA Astrophysics Data System (ADS)

    Rogado, Nyrissa S.

    The major part of this thesis deals with the synthesis and magnetic characterization of low dimensional spin systems in the 3d transition metal oxides. Such systems are of interest due to the simplicity of their structures, allowing theoretical modeling of their electronic and magnetic behavior. Exotic properties are also often encountered. Studies involving layered magnetic materials based on triangle lattices, in particular, have resulted in many observations of unusual low temperature spin dynamics, and have presented new challenges for the theoretical understanding of magnetic systems. The magnetic properties of some compounds exhibiting these triangle-based lattices are described here in detail. BaNi2V2O8 is a spin-1 antiferromagnet on a honeycomb net. Susceptibility chi(T), specific heat C(T), and neutron diffraction measurements on this compound reveal the onset of antiferromagnetic (AFM) long-range ordering (LRO) close to 50 K. Diffuse diffraction peaks that are characteristic of two-dimensional (2D) short-range order are also observed up to 100 K. chi(T) of Ba(Ni1-xMgx)2V 2O8 shows the gradual disappearance of LRO with doping. Ni3V2O8, Co3V2O 8, and beta-Cu3V2O8 have spin-1, spin-3/2, and spin-1/2 magnetic lattices that are a new anisotropic variant of the Kagome net, wherein edge-sharing MO6 octahedra form the rises and rungs of a "Kagome staircase". The anisotropy largely relieves the geometric frustration, but results in rich magnetic behavior. Characterization of the magnetization of polycrystalline samples of Ni 3V2O8 and Co3V2O8 reveals that the compounds are ferrimagnetic in character. C(T) show four distinct magnetic phase transitions below 9 K for Ni3V2O 8 and two below 11 K for Co3V2O8. In the case of beta-Cu3V2O8, chi(T) and C(T) show the onset of short-range ordering at approximately 75 K, and a magnetic phase transition with the characteristics of antiferromagnetism at around 29 K. The second part of this thesis describes the bulk synthesis of

  17. Surface entropy of liquid transition and noble metals

    NASA Astrophysics Data System (ADS)

    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.

  18. Microscopic identification of the order parameter governing liquid–liquid transition in a molecular liquid

    PubMed Central

    Murata, Ken-ichiro; Tanaka, Hajime

    2015-01-01

    A liquid–liquid transition (LLT) in a single-component substance is an unconventional phase transition from one liquid to another. LLT has recently attracted considerable attention because of its fundamental importance in our understanding of the liquid state. To access the order parameter governing LLT from a microscopic viewpoint, here we follow the structural evolution during the LLT of an organic molecular liquid, triphenyl phosphite (TPP), by time-resolved small- and wide-angle X-ray scattering measurements. We find that locally favored clusters, whose characteristic size is a few nanometers, are spontaneously formed and their number density monotonically increases during LLT. This strongly suggests that the order parameter of LLT is the number density of locally favored structures and of nonconserved nature. We also show that the locally favored structures are distinct from the crystal structure and these two types of orderings compete with each other. Thus, our study not only experimentally identifies the structural order parameter governing LLT, but also may settle a long-standing debate on the nature of the transition in TPP, i.e., whether the transition is LLT or merely microcrystal formation. PMID:25918385

  19. Effect of liquid-liquid structure transition on solidification of Sn57Bi43 alloy

    NASA Astrophysics Data System (ADS)

    Li, Mingyang; Zhang, Yongxing; Wu, Chen; Geng, Haoran

    2016-03-01

    In this paper, the effect of the liquid-liquid structure transition (L-LST) on the solidification behaviors and morphologies of Sn57Bi43 alloy was further studied. The liquid structure of Sn57Bi43 was studied with resistivity, thermal analysis and viscosity method. The obvious turning point is observed on resistivity-temperature, DSC and viscosity-temperature curves of Sn57Bi43 alloy. The resistivity increases linearly with increasing temperature before the turning point. These results indicate that temperature-induced liquid-liquid structure transition occurs at 943-1093 K and is reversible, which may be formed by large cooperative motions for molecular rearrangements. What is more, the results show that the undercooling of the eutectic phase increases and the microstructure becomes finer after solidifying from the melt experiencing L-LST. The spacing of eutectic phase decreases markedly. Based on these results explored the melt structure from different aspects, the nature of discontinuity of structural phase transition can be explored and the effect of L-LST on solidification of Sn57Bi43 alloy is studied.

  20. Disclination Unbinding Transition in Quantum Hall Liquid Crystals

    NASA Astrophysics Data System (ADS)

    Wexler, Carlos

    2002-03-01

    Recent experiments [1] in the transitional region between plateaus of the quantum Hall effect have revealed a plæthora of unusual behavior in the low-temperature magnetotransport: in particular large anisotropies of the longitudinal resistivities are observed at temperatures lower than ca. 150 mK for near half filling of high (N>= 2) Landau levels (LL). the long-wavelength elastic theory for the quantum Hall smectic state starting from the Hartree-Fock approximation. Dislocations and phonons lead to an effective nematic model for T>0. This model undergoes a Kosterlitz-Thouless disclination unbinding transition from a phase with algebraic orientational order into an isotropic phase. Without the use of any fitting parameter, we obtain transition temperatures which are in qualitative agreement with recent experiments which have observed large anisotropies of the longitudinal resistivities in half-filled Landau levels, lending credence to the liquid crystal interpretation [3] of experiments. [[1

  1. The Liquid Glass Transition in Sugars and Sugar Mixtures

    NASA Astrophysics Data System (ADS)

    Seo, Jeong-Ah; Oh, Jiyoung; Kwon, Hyun-Joung; Kim, Hyung Kook; Hwang, Yoon-Hwae

    2006-05-01

    The liquid-glass transition in sugars and sugar mixtures was studied with calorimetry, Brillouin scattering, and dielectric spectroscopy. Sugars are particular interest among other glass forming materials because sugars are main constitution of the biological system and sugar glasses play an important role in preservation and protection of biological cells. We studied a number of sugars and sugar mixtures including glucose, galactose, sucrose, maltose, trehalose, glucose/sucrose, sucrose/trehalose, using calorimetry (DTA and DSC), Brillouin scattering, and dielectric spectroscopy. We found the following: (1) Brillouin scattering technique can be used to determine the glass transition temperature. (2) In sugar mixtures, the volume compression effect from the molecule size and shape played an important role in the glass transition temperature. (3) The origin of the secondary relaxation in glucose-water mixtures maybe relate to the rotation-translation coupling constant in the schematic mode coupling theory.

  2. Structural crossover in a supercooled metallic liquid and the link to a liquid-to-liquid phase transition

    SciTech Connect

    Lan, S.; Ma, J. L.; Fan, J.; Blodgett, M.; Kelton, K. F.; Wang, X.-L.

    2016-05-23

    Time-resolved synchrotron measurements were carried out to capture the structure evolution of an electrostatically levitated metallic-glass-forming liquid during free cooling. The experimental data shows a crossover in the liquid structure at ∼1000 K, about 115 K below the melting temperature and 150 K above the crystallization temperature. The structure change is characterized by a dramatic growth in the extended-range order below the crossover temperature. Molecular dynamics simulations have identified that the growth of the extended-range order was due to an increased correlation between solute atoms. These results provide structural evidence for a liquid-to-liquid-phase-transition in the supercooled metallic liquid.

  3. Non-equilibrium phase transitions in a liquid crystal

    NASA Astrophysics Data System (ADS)

    Dan, K.; Roy, M.; Datta, A.

    2015-09-01

    The present manuscript describes kinetic behaviour of the glass transition and non-equilibrium features of the "Nematic-Isotropic" (N-I) phase transition of a well known liquid crystalline material N-(4-methoxybenzylidene)-4-butylaniline from the effects of heating rate and initial temperature on the transitions, through differential scanning calorimetry (DSC), Fourier transform infrared and fluorescence spectroscopy. Around the vicinity of the glass transition temperature (Tg), while only a change in the baseline of the ΔCp vs T curve is observed for heating rate (β) > 5 K min-1, consistent with a glass transition, a clear peak for β ≤ 5 K min-1 and the rapid reduction in the ΔCp value from the former to the latter rate correspond to an order-disorder transition and a transition from ergodic to non-ergodic behaviour. The ln β vs 1000/T curve for the glass transition shows convex Arrhenius behaviour that can be explained very well by a purely entropic activation barrier [Dan et al., Eur. Phys. Lett. 108, 36007 (2014)]. Fourier transform infrared spectroscopy indicates sudden freezing of the out-of-plane distortion vibrations of the benzene rings around the glass transition temperature and a considerable red shift indicating enhanced coplanarity of the benzene rings and, consequently, enhancement in the molecular ordering compared to room temperature. We further provide a direct experimental evidence of the non-equilibrium nature of the N-I transition through the dependence of this transition temperature (TNI) and associated enthalpy change (ΔH) on the initial temperature (at fixed β-values) for the DSC scans. A plausible qualitative explanation based on Mesquita's extension of Landau-deGennes theory [O. N. de Mesquita, Braz. J. Phys. 28, 257 (1998)] has been put forward. The change in the molecular ordering from nematic to isotropic phase has been investigated through fluorescence anisotropy measurements where the order parameter, quantified by the

  4. Non-equilibrium phase transitions in a liquid crystal.

    PubMed

    Dan, K; Roy, M; Datta, A

    2015-09-07

    The present manuscript describes kinetic behaviour of the glass transition and non-equilibrium features of the "Nematic-Isotropic" (N-I) phase transition of a well known liquid crystalline material N-(4-methoxybenzylidene)-4-butylaniline from the effects of heating rate and initial temperature on the transitions, through differential scanning calorimetry (DSC), Fourier transform infrared and fluorescence spectroscopy. Around the vicinity of the glass transition temperature (Tg), while only a change in the baseline of the ΔCp vs T curve is observed for heating rate (β) > 5 K min(-1), consistent with a glass transition, a clear peak for β ≤ 5 K min(-1) and the rapid reduction in the ΔCp value from the former to the latter rate correspond to an order-disorder transition and a transition from ergodic to non-ergodic behaviour. The ln β vs 1000/T curve for the glass transition shows convex Arrhenius behaviour that can be explained very well by a purely entropic activation barrier [Dan et al., Eur. Phys. Lett. 108, 36007 (2014)]. Fourier transform infrared spectroscopy indicates sudden freezing of the out-of-plane distortion vibrations of the benzene rings around the glass transition temperature and a considerable red shift indicating enhanced coplanarity of the benzene rings and, consequently, enhancement in the molecular ordering compared to room temperature. We further provide a direct experimental evidence of the non-equilibrium nature of the N-I transition through the dependence of this transition temperature (TNI) and associated enthalpy change (ΔH) on the initial temperature (at fixed β-values) for the DSC scans. A plausible qualitative explanation based on Mesquita's extension of Landau-deGennes theory [O. N. de Mesquita, Braz. J. Phys. 28, 257 (1998)] has been put forward. The change in the molecular ordering from nematic to isotropic phase has been investigated through fluorescence anisotropy measurements where the order parameter, quantified by the

  5. Liquid-liquid transitions in low-Z materials: Parallel with high-pressure solid phase transitions

    NASA Astrophysics Data System (ADS)

    Bonev, Stanimir; Tamblyn, Isaac; Chaffey, Adam; Raty, Jean-Yves

    2007-03-01

    First-principles molecular dynamics simulations reported in [1] predict structural and electronic transitions in dense liquid sodium that are responsible for its exotic melting curve. In this talk, the possibility for observing similar behavior in other low-Z materials will be discussed. Results from ab initio calculations of several materials will be presented and compared with sodium. [1] Jean-Yves Raty, Eric Schwegler and Stanimir A. Bonev, submitted.

  6. Anomalous properties and the liquid-liquid phase transition in gallium

    NASA Astrophysics Data System (ADS)

    Li, Renzhong; Sun, Gang; Xu, Limei

    2016-08-01

    A group of materials including water and silicon exhibit many anomalous behaviors, e.g., density anomaly and diffusivity anomaly (increase upon compression). These materials are hypothesized to have a liquid-liquid phase transition (LLPT) and the critical fluctuation in the vicinity of the liquid-liquid critical point is considered as the origin of different anomalies. Liquid gallium was also reported to have a LLPT, yet whether it shows similar water-like anomalies is not yet studied. Using molecular dynamics simulations on a modified embedded-atom model, we study the thermodynamic, dynamic, and structural properties of liquid gallium as well as its LLPT. We find that, similar to water-like materials predicted to have the LLPT, gallium also shows different anomalous behaviors (e.g., density anomaly, diffusivity anomaly, and structural anomaly). We also find that its thermodynamic and structural response functions are continuous and show maxima in the supercritical region, the loci of which asymptotically approach to the other and merge to the Widom line. These phenomena are consistent with the supercritical phenomenon in a category of materials with a liquid-liquid critical point, which could be common features in most materials with a LLPT.

  7. 3D and Education

    NASA Astrophysics Data System (ADS)

    Meulien Ohlmann, Odile

    2013-02-01

    Today the industry offers a chain of 3D products. Learning to "read" and to "create in 3D" becomes an issue of education of primary importance. 25 years professional experience in France, the United States and Germany, Odile Meulien set up a personal method of initiation to 3D creation that entails the spatial/temporal experience of the holographic visual. She will present some different tools and techniques used for this learning, their advantages and disadvantages, programs and issues of educational policies, constraints and expectations related to the development of new techniques for 3D imaging. Although the creation of display holograms is very much reduced compared to the creation of the 90ies, the holographic concept is spreading in all scientific, social, and artistic activities of our present time. She will also raise many questions: What means 3D? Is it communication? Is it perception? How the seeing and none seeing is interferes? What else has to be taken in consideration to communicate in 3D? How to handle the non visible relations of moving objects with subjects? Does this transform our model of exchange with others? What kind of interaction this has with our everyday life? Then come more practical questions: How to learn creating 3D visualization, to learn 3D grammar, 3D language, 3D thinking? What for? At what level? In which matter? for whom?

  8. Glass transition of aqueous solutions involving annealing-induced ice recrystallization resolves liquid-liquid transition puzzle of water.

    PubMed

    Zhao, Li-Shan; Cao, Ze-Xian; Wang, Qiang

    2015-10-27

    Liquid-liquid transition of water is an important concept in condensed-matter physics. Recently, it was claimed to have been confirmed in aqueous solutions based on annealing-induced upshift of glass-liquid transition temperature, T(g) . Here we report a universal water-content, X(aqu) , dependence of T(g) for aqueous solutions. Solutions with X(aqu)>X(cr)(aqu)vitrify/devitrify at a constant temperature, ~T(g) , referring to freeze-concentrated phase with X(aqu)left behind ice crystallization. Those solutions with X(aqu)liquid II phase of water'. Our work also provides a reliable method to determine hydration formula and to scrutinize solute-solvent interaction in solution.

  9. Glass transition of aqueous solutions involving annealing-induced ice recrystallization resolves liquid-liquid transition puzzle of water

    PubMed Central

    Zhao, Li-Shan; Cao, Ze-Xian; Wang, Qiang

    2015-01-01

    Liquid-liquid transition of water is an important concept in condensed-matter physics. Recently, it was claimed to have been confirmed in aqueous solutions based on annealing-induced upshift of glass-liquid transition temperature, . Here we report a universal water-content, , dependence of for aqueous solutions. Solutions with vitrify/devitrify at a constant temperature, , referring to freeze-concentrated phase with left behind ice crystallization. Those solutions with totally vitrify at under conventional cooling/heating process though, of the samples annealed at temperatures   to effectively evoke ice recrystallization is stabilized at . Experiments on aqueous glycerol and 1,2,4-butanetriol solutions in literature were repeated, and the same samples subject to other annealing treatments equally reproduce the result. The upshift of by annealing is attributable to freeze-concentrated phase of solutions instead of ‘liquid II phase of water’. Our work also provides a reliable method to determine hydration formula and to scrutinize solute-solvent interaction in solution. PMID:26503911

  10. Drift Transport in Al2O3-Sheathed 3-D Transparent Conducting Oxide Photoanodes Observed in Liquid Electrolyte-Based Dye-Sensitized Solar Cells

    SciTech Connect

    Liu, Fa-Qian; Zhu, Kai; Li, Tao; Xu, Tao

    2014-04-25

    It has long been taken for granted that electron transport in liquid-electrolyte-based dye-sensitized solar cells (DSSCs) undergoes an ambipolar diffusive transport due to the strong coupling between electrons in the photoanode and the nearby mobile cations in liquid electrolyte, which, therefore, screens off any electric field in the photoanodes and consequently eliminates the possibility for drift transport. In this work, we demonstrate the existence of drift transport in liquid electrolyte-based DSSCs using a thin Al2O3-sheathed 3-dimentional (3-D) fluorinated tin oxide (FTO), as photoanodes. The electron diffusion rate in such 3-D TCO based DSSC exhibits a striking enhancement to the value of ~10–2 cm2/s, about 104 times faster than that of the TiO2 nanoparticle-based DSSCs. The electron diffusion coefficient is independent of the photoelectron density, while intensity modulated photocurrent spectroscopy (IMPS) suggests that the time constants of electron transport exhibit a linear dependence on the bias voltage, a strong indication of drift transport behavior in this 3-D FTO hollow nanobeads-based DSSC, despite the use of liquid I/I3 electrolyte.

  11. Refined 3d-3d correspondence

    NASA Astrophysics Data System (ADS)

    Alday, Luis F.; Genolini, Pietro Benetti; Bullimore, Mathew; van Loon, Mark

    2017-04-01

    We explore aspects of the correspondence between Seifert 3-manifolds and 3d N = 2 supersymmetric theories with a distinguished abelian flavour symmetry. We give a prescription for computing the squashed three-sphere partition functions of such 3d N = 2 theories constructed from boundary conditions and interfaces in a 4d N = 2∗ theory, mirroring the construction of Seifert manifold invariants via Dehn surgery. This is extended to include links in the Seifert manifold by the insertion of supersymmetric Wilson-'t Hooft loops in the 4d N = 2∗ theory. In the presence of a mass parameter cfor the distinguished flavour symmetry, we recover aspects of refined Chern-Simons theory with complex gauge group, and in particular construct an analytic continuation of the S-matrix of refined Chern-Simons theory.

  12. A 3d-3d appetizer

    DOE PAGES

    Pei, Du; Ye, Ke

    2016-11-02

    Here, we test the 3d-3d correspondence for theories that are labeled by Lens spaces. We find a full agreement between the index of the 3d N=2 “Lens space theory” T [L(p, 1)] and the partition function of complex Chern-Simons theory on L(p, 1). In particular, for p = 1, we show how the familiar S3 partition function of Chern-Simons theory arises from the index of a free theory. For large p, we find that the index of T[L(p, 1)] becomes a constant independent of p. In addition, we study T[L(p, 1)] on the squashed three-sphere Sb3. This enables us tomore » see clearly, at the level of partition function, to what extent GC complex Chern-Simons theory can be thought of as two copies of Chern-Simons theory with compact gauge group G.« less

  13. A 3d-3d appetizer

    SciTech Connect

    Pei, Du; Ye, Ke

    2016-11-02

    Here, we test the 3d-3d correspondence for theories that are labeled by Lens spaces. We find a full agreement between the index of the 3d N=2 “Lens space theory” T [L(p, 1)] and the partition function of complex Chern-Simons theory on L(p, 1). In particular, for p = 1, we show how the familiar S3 partition function of Chern-Simons theory arises from the index of a free theory. For large p, we find that the index of T[L(p, 1)] becomes a constant independent of p. In addition, we study T[L(p, 1)] on the squashed three-sphere Sb3. This enables us to see clearly, at the level of partition function, to what extent GC complex Chern-Simons theory can be thought of as two copies of Chern-Simons theory with compact gauge group G.

  14. Modeling the solid-liquid phase transition in saturated triglycerides

    NASA Astrophysics Data System (ADS)

    Pink, David A.; Hanna, Charles B.; Sandt, Christophe; MacDonald, Adam J.; MacEachern, Ronald; Corkery, Robert; Rousseau, Dérick

    2010-02-01

    We investigated theoretically two competing published scenarios for the melting transition of the triglyceride trilaurin (TL): those of (1) Corkery et al. [Langmuir 23, 7241 (2007)], in which the average state of each TL molecule in the liquid phase is a discotic "Y" conformer whose three chains are dynamically twisted, with an average angle of ˜120° between them, and those of (2) Cebula et al. [J. Am. Oil Chem. Soc. 69, 130 (1992)], in which the liquid-state conformation of the TL molecule in the liquid phase is a nematic h∗-conformer whose three chains are in a modified "chair" conformation. We developed two competing models for the two scenarios, in which TL molecules are in a nematic compact-chair (or "h") conformation, with extended, possibly all-trans, chains at low-temperatures, and in either a Y conformation or an h∗ conformation in the liquid state at temperatures higher than the phase-transition temperature, T∗=319 K. We defined an h-Y model as a realization of the proposal of Corkery et al. [Langmuir 23, 7241 (2007)], and explored its predictions by mapping it onto an Ising model in a temperature-dependent field, performing a mean-field approximation, and calculating the transition enthalpy ΔH. We found that the most plausible realization of the h-Y model, as applied to the solid-liquid phase transition in TL, and likely to all saturated triglycerides, gave a value of ΔH in reasonable agreement with the experiment. We then defined an alternative h-h∗ model as a realization of the proposal of Cebula et al. [J. Am. Oil Chem. Soc. 69, 130 (1992)], in which the liquid phase exhibits an average symmetry breaking similar to an h conformation, but with twisted chains, to see whether it could describe the TL phase transition. The h-h∗ model gave a value of ΔH that was too small by a factor of ˜3-4. We also predicted the temperature dependence of the 1132 cm-1 Raman band for both models, and performed measurements of the ratios of three TL Raman

  15. Glass transition of ionic liquids under high pressure.

    PubMed

    Ribeiro, Mauro C C; Pádua, Agílio A H; Gomes, Margarida F Costa

    2014-06-28

    The glass transition pressure at room temperature, pg, of six ionic liquids based on 1-alkyl-3-methylimidazolium cations and the anions [BF4](-), [PF6](-), and bis(trifluromethanesulfonyl)imide, [NTf2](-), has been obtained from the pressure dependence of the bandwidth of the ruby fluorescence line in diamond anvil cells. Molar volume, Vm(pg), has been estimated by a group contribution model (GCM) developed for the ionic liquids. A density scaling relation, TV(γ), has been considered for the states Vm(pg, 295 K) and Vm(Tg, 0.1 MPa) using the simplifying condition that the viscosity at the glass transition is the same at pg at room temperature and at atmospheric pressure at Tg. Assuming a constant γ over this range of density, a reasonable agreement has been found for the γ determined herein and that of a previous density scaling analysis of ionic liquids viscosities under moderate conditions. Further support for the appropriateness of extrapolating the GCM equation of state to the GPa pressure range is provided by comparing the GCM and an equation of state previously derived in the power law density-scaling regime.

  16. Plethora of transitions during breakup of liquid filaments

    PubMed Central

    Castrejón-Pita, José Rafael; Castrejón-Pita, Alfonso Arturo; Thete, Sumeet Suresh; Sambath, Krishnaraj; Hutchings, Ian M.; Hinch, John; Lister, John R.; Basaran, Osman A.

    2015-01-01

    Thinning and breakup of liquid filaments are central to dripping of leaky faucets, inkjet drop formation, and raindrop fragmentation. As the filament radius decreases, curvature and capillary pressure, both inversely proportional to radius, increase and fluid is expelled with increasing velocity from the neck. As the neck radius vanishes, the governing equations become singular and the filament breaks. In slightly viscous liquids, thinning initially occurs in an inertial regime where inertial and capillary forces balance. By contrast, in highly viscous liquids, initial thinning occurs in a viscous regime where viscous and capillary forces balance. As the filament thins, viscous forces in the former case and inertial forces in the latter become important, and theory shows that the filament approaches breakup in the final inertial–viscous regime where all three forces balance. However, previous simulations and experiments reveal that transition from an initial to the final regime either occurs at a value of filament radius well below that predicted by theory or is not observed. Here, we perform new simulations and experiments, and show that a thinning filament unexpectedly passes through a number of intermediate transient regimes, thereby delaying onset of the inertial–viscous regime. The new findings have practical implications regarding formation of undesirable satellite droplets and also raise the question as to whether similar dynamical transitions arise in other free-surface flows such as coalescence that also exhibit singularities. PMID:25825761

  17. Glass transition of ionic liquids under high pressure

    NASA Astrophysics Data System (ADS)

    Ribeiro, Mauro C. C.; Pádua, Agílio A. H.; Gomes, Margarida F. Costa

    2014-06-01

    The glass transition pressure at room temperature, pg, of six ionic liquids based on 1-alkyl-3-methylimidazolium cations and the anions [BF4]-, [PF6]-, and bis(trifluromethanesulfonyl)imide, [NTf2]-, has been obtained from the pressure dependence of the bandwidth of the ruby fluorescence line in diamond anvil cells. Molar volume, Vm(pg), has been estimated by a group contribution model (GCM) developed for the ionic liquids. A density scaling relation, TVγ, has been considered for the states Vm(pg, 295 K) and Vm(Tg, 0.1 MPa) using the simplifying condition that the viscosity at the glass transition is the same at pg at room temperature and at atmospheric pressure at Tg. Assuming a constant γ over this range of density, a reasonable agreement has been found for the γ determined herein and that of a previous density scaling analysis of ionic liquids viscosities under moderate conditions. Further support for the appropriateness of extrapolating the GCM equation of state to the GPa pressure range is provided by comparing the GCM and an equation of state previously derived in the power law density-scaling regime.

  18. Computer Simulation Evidence for a Liquid-Liquid Phase Transition in Gallium: Bulk and Nanodroplets

    NASA Astrophysics Data System (ADS)

    Antonelli, Alex; Jara, Diego; Michelon, Mateus; de Koning, Maurice

    2010-03-01

    Over the last decade, there has been an increasing interest in the first-order liquid-liquid phase transition (LLPT) between liquids of the same chemical composition. While LLPT has been speculated to occur in several liquids that exhibit anomalies in their thermodynamic properties, so far in only two cases it has been experimentally verified. This lack of evidence stems from difficult experimental conditions, since in many cases the LLPT is expected to occur in the metastable supercooled regime. Gallium is a very promising substance for the study of LLPT, since it has low melting point (303 K), displays anomalous behavior, and can be kept liquid about 100 K below its melting temperature. In this work, we report on molecular dynamics simulations of liquid Ga that provide theoretical evidence of a LLPT from a high density to a low density liquid in bulk [1] and nanodroplets. Our results indicate a reduction in the temperature and latent heat of the LLPT as the size of the system decreases. [1] D. A. C. Jara, M. F. MIchelon, A. Antonelli, and M. de Koning, Journal of Chemical Physics 130, 221101 (2009).

  19. Dynamical and structural heterogeneities close to liquid-liquid phase transitions: The case of gallium

    NASA Astrophysics Data System (ADS)

    Antonelli, Alex; Cajahuaringa, Samuel; de Koning, Maurice

    2013-03-01

    Liquid-liquid phase transitions (LLPT) have been proposed in order to explain the thermodynamic anomalies exhibited by some liquids. Recently, it was found, through molecular dynamics simulations, that liquid elemental gallium, described by a modified embedded-atom model, exhibits a LLPT between a high-density liquid (HDL) and a low-density liquid (LDL), about 60 K below the melting temperature. In this work, we studied the dynamics of supercooled liquid gallium close to the LLPT. Our results show a large increase in the plateau of the self-intermediate scattering function (β-relaxation process) and in the non-Gaussian parameter, indicating a pronounced dynamical heterogeneity upon the onset of the LLPT. The dynamical heterogeneity of the LDL is closely correlated to its structural heterogeneity, since the fast diffusing atoms belong to high-density domains of predominantly 9-fold coordinated atoms, whereas the slow diffusing ones are mostly in low-density domains of 8-fold coordinated atoms. The energetics suggests that the reason for the sluggish dynamics of LDL is due to its larger cohesive energy as compared to that of the HDL. Work supported by FAPESP, CNPq, CAPES, and FAEPEX/UNICAMP

  20. Frederiks transition in ferroelectric liquid-crystal nanosuspensions

    NASA Astrophysics Data System (ADS)

    Shelestiuk, Sergii M.; Reshetnyak, Victor Yu.; Sluckin, Timothy J.

    2011-04-01

    We construct a theoretical model of the dielectric properties of a ferroelectric LC nanosuspension (FLCNS), using a generalized Maxwell-Garnett picture. The theory supposes that an FLCNS may as a first approximation be considered as a complex homogeneous dielectric ceramic, thus neglecting positional correlations of the colloidal particles. The FLCNS then consists of an anisotropic matrix with a very low concentration (<1% by volume) of impurity particles. The impurity particles possess both shape and dielectric anisotropy, as well as a permanent electric polarization and strong liquid-crystal director anchoring on the particle surface. We show that the effective dielectric properties for capacitance properties and for effective liquid-crystal free energies do not coincide. We calculate the effect of doping a liquid crystal with ferroelectric impurities on the Frederiks transition. The theory takes account of inclusion shape, dielectric susceptibility, and local field effects. We neglect the possibility of dielectric particle chaining, which appears experimentally not to occur in general. Our calculations suggest, in qualitative agreement with experiment, that doping a nematic liquid crystal with ferroelectric particles, even at very low particle concentration, can in some cases significantly decrease the electric Frederiks threshold field.

  1. 3D Imaging.

    ERIC Educational Resources Information Center

    Hastings, S. K.

    2002-01-01

    Discusses 3 D imaging as it relates to digital representations in virtual library collections. Highlights include X-ray computed tomography (X-ray CT); the National Science Foundation (NSF) Digital Library Initiatives; output peripherals; image retrieval systems, including metadata; and applications of 3 D imaging for libraries and museums. (LRW)

  2. 3D Imaging.

    ERIC Educational Resources Information Center

    Hastings, S. K.

    2002-01-01

    Discusses 3 D imaging as it relates to digital representations in virtual library collections. Highlights include X-ray computed tomography (X-ray CT); the National Science Foundation (NSF) Digital Library Initiatives; output peripherals; image retrieval systems, including metadata; and applications of 3 D imaging for libraries and museums. (LRW)

  3. Diamond in 3-D

    NASA Image and Video Library

    2004-08-20

    This 3-D, microscopic imager mosaic of a target area on a rock called Diamond Jenness was taken after NASA Mars Exploration Rover Opportunity ground into the surface with its rock abrasion tool for a second time. 3D glasses are necessary.

  4. Contrasting fluvial styles across the mid-Pleistocene climate transition in the northern shelf of the South China Sea: Evidence from 3D seismic data

    NASA Astrophysics Data System (ADS)

    Zhuo, Haiteng; Wang, Yingmin; Shi, Hesheng; He, Min; Chen, Weitao; Li, Hua; Wang, Ying; Yan, Weiyao

    2015-12-01

    Multiple successions of buried fluvial channel systems were identified in the Quaternary section of the mid-shelf region of the northern South China Sea, providing a new case study for understanding the interplay between sea level variations and climate change. Using three commercial 3D seismic surveys, accompanied by several 2D lines and a few shallow boreholes, the sequence stratigraphy, seismic geomorphology and stratal architecture of these fluvial channels were carefully investigated. Based on their origin, dimensions, planform geometries and infill architectures, six classes of channel systems, from Class 1 to Class 6, were recognized within five sequences of Quaternary section (SQ1 to SQ5). Three types of fluvial systems among them are incised in their nature, including the trunk incised valleys (Class 1), medium incised valleys (Class 2) and incised tributaries (Class 3). The other three types are unincised, which comprise the trunk channels (Class 4), lateral migrating channels (Class 5) and the stable channels (Class 6). The trunk channels and/or the major valleys that contain braided channels at their base are hypothesized to be a product of deposition from the "big rivers" that have puzzled the sedimentologists for the last decade, providing evidence for the existence of such rivers in the ancient record. Absolute age dates from a few shallow boreholes indicate that the landscapes that were associated with these fluvial systems changed significantly near the completion of the mid-Pleistocene climate transition (MPT), which approximately corresponds to horizon SB2 with an age of ∼0.6 Ma BP. Below SB2, the Early Pleistocene sequence (SQ1) is dominated by a range of different types of unincised fluvial systems. Evidence of incised valleys is absent in SQ1. In contrast, extensive fluvial incision occurred in the successions above horizon SB2 (within SQ2-SQ5). Although recent studies call for increased incision being a product of climate

  5. Line tension controls liquid-disordered + liquid-ordered domain size transition in lipid bilayers

    DOE PAGES

    Usery, Rebecca D.; Enoki, Thais A.; Wickramasinghe, Sanjula P.; ...

    2017-04-11

    To better understand animal cell plasma membranes, we studied simplified models, namely four-component lipid bilayer mixtures. Here we describe the domain size transition in the region of coexisting liquid-disordered (Ld) + liquid-ordered (Lo) phases. This transition occurs abruptly in composition space with domains increasing in size by two orders of magnitude, from tens of nanometers to microns. We measured the line tension between coexisting Ld and Lo domains close to the domain size transition for a variety of lipid mixtures, finding that in every case the transition occurs at a line tension of ~0.3 pN. A computational model incorporating linemore » tension and dipole repulsion indicated that even small changes in line tension can result in domains growing in size by several orders of magnitude, consistent with experimental observations. Lastly, we find that other properties of the coexisting Ld and Lo phases do not change significantly in the vicinity of the abrupt domain size transition.« less

  6. Mott Transition in a Metallic Liquid: Gutzwiller Molecular Dynamics Simulations

    NASA Astrophysics Data System (ADS)

    Chern, Gia-Wei; Barros, Kipton; Batista, Cristian D.; Kress, Joel D.; Kotliar, Gabriel

    2017-06-01

    We present a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron interactions. The Gutzwiller approach goes beyond the conventional mean-field treatment of the intra-atomic electron repulsion and captures crucial correlation effects such as band narrowing and electron localization. We use Gutzwiller quantum molecular dynamics to investigate the Mott transition in the liquid phase of a single-band metal and uncover intriguing structural and transport properties of the atoms.

  7. Phase diagrams of orientational transitions in absorbing nematic liquid crystals

    NASA Astrophysics Data System (ADS)

    Zolot'ko, A. S.; Ochkin, V. N.; Smayev, M. P.; Shvetsov, S. A.

    2015-05-01

    A theory of orientational transitions in nematic liquid crystals (NLCs), which employs the expansion of optical torques acting on the NLC director with respect to the rotation angle, has been developed for NLCs with additives of conformationally active compounds under the action of optical and low-frequency electric and magnetic fields. Phase diagrams of NLCs are constructed as a function of the intensity and polarization of the light field, the strength of low-frequency electric field, and a parameter that characterizes the feedback between the rotation of the NLC director and optical torque. Conditions for the occurrence of first- and second-order transitions are determined. The proposed theory agrees with available experimental data.

  8. Phase diagrams of orientational transitions in absorbing nematic liquid crystals

    SciTech Connect

    Zolot’ko, A. S. Ochkin, V. N.; Smayev, M. P.; Shvetsov, S. A.

    2015-05-15

    A theory of orientational transitions in nematic liquid crystals (NLCs), which employs the expansion of optical torques acting on the NLC director with respect to the rotation angle, has been developed for NLCs with additives of conformationally active compounds under the action of optical and low-frequency electric and magnetic fields. Phase diagrams of NLCs are constructed as a function of the intensity and polarization of the light field, the strength of low-frequency electric field, and a parameter that characterizes the feedback between the rotation of the NLC director and optical torque. Conditions for the occurrence of first- and second-order transitions are determined. The proposed theory agrees with available experimental data.

  9. Volume phase transitions of cholesteric liquid crystalline gels

    SciTech Connect

    Matsuyama, Akihiko

    2015-05-07

    We present a mean field theory to describe anisotropic deformations of a cholesteric elastomer without solvent molecules and a cholesteric liquid crystalline gel immersed in isotropic solvents at a thermal equilibrium state. Based on the neoclassical rubber theory of nematic elastomers, we derive an elastic energy and a twist distortion energy, which are important to determine the shape of a cholesteric elastomer (or gel). We demonstrate that when the elastic energy dominates in the free energy, the cholesteric elastomer causes a spontaneous compression in the pitch axis and elongates along the director on the plane perpendicular to the pitch axis. Our theory can qualitatively describe the experimental results of a cholesteric elastomer. We also predict the first-order volume phase transitions and anisotropic deformations of a gel at the cholesteric-isotropic phase transition temperature. Depending on a chirality of a gel, we find a prolate or oblate shape of cholesteric gels.

  10. Radionuclide esophageal transit of a liquid bolus: A reappraisal

    SciTech Connect

    Holloway, R.H.; Lange, R.C.; Magyar, L.; Greene, R.; McCallum, R.W.

    1984-01-01

    Measurement of radionuclide esophageal transit (RT) using a liquid bolus has been suggested as a screening test for esophageal motor disorders (EMD). The authors prospectively evaluated RT in 49 patients referred for esophageal manometry. Ten subjects with normal manometry served as controls. RT was performed using two 10 ml boluses of water labeled with 250 ..mu..Ci /sup 99m/Tc-sulfur colloid. Patients were studied supine and the swallow sequences framed in 1 second intervals. Transit time was measured from the time of entry to the time of exit from the esophagus. Mean transit time in normal subjects was 9.1 +- 2.1 (SD) sec. The test was abnormal if the transit time was prolonged (> 15 sec) in at least 1 of 2 swallows. RT agreed with manometry in 36/49 patients (75%), including 9/9 achalasics, 3/3 diffuse esophageal spasm, 3/7 'nutcracker esophagus' and 7/8 non-specific motor disorders (NSMD). 4/18 patients with normal manometry had abnormal RT. 9/31 patients with abnormal manometry had normal RT, including 4/7 nutcracker esophagus, 3/3 hypertrensive LES, 1/1 scleroderma and 1/8 NSMD. Sensitivity of RT was 70% and specificity 77%. The false positive rate was 15% and the false negative rate 39%. The authors conclude the following: 1) RT identifies patients with absent or impaired peristalsis; 2) There is substantial incidence of false negatives among patients with manometric disorders but normal peristalsis; and 3) Abnormal RT did occur in some patients with normal menometry. RT using a liquid bolus may not be sensitive enough as a screening test for EMD, but it may be an important adjunct to manometry.

  11. Geometric and Topological Transitions of Small Clusters of Liquid Particles

    NASA Astrophysics Data System (ADS)

    Giammona, James; Campas, Otger

    The geometry and topology of small particle clusters has been studied in several disciplines due to the fundamental nature of the problem and its relevance to applications. Recent theoretical work can predict observed packings for small numbers of hard, spherical particles, but little is known about how using deformable particles changes the geometry and topology of these clusters. To study this problem, we simulate small clusters of liquid particles using a Langevin approach and obtain the geometrical and topological transitions for clusters of N particles (up to N=7) as the particles' interfacial tension and adhesion energy are varied. As particles become more adhesive and increase their contact angle, we observe well-defined packing transitions in the clusters. For N=5, a topological transition occurs at a critical value of the contact angle. For N=6, we obtain two stable cluster geometries for a given value of the contact angle, namely an 8-faced deltahedron and an octahedron. For N=7, there appears to be a complex landscape of cluster geometries and topologies, with transitions occurring at well-defined values of the contact angle. Our findings can help in the controlled assembly of particular arrangements of small clusters of bubbles or adherent droplets.

  12. From 3D view to 3D print

    NASA Astrophysics Data System (ADS)

    Dima, M.; Farisato, G.; Bergomi, M.; Viotto, V.; Magrin, D.; Greggio, D.; Farinato, J.; Marafatto, L.; Ragazzoni, R.; Piazza, D.

    2014-08-01

    In the last few years 3D printing is getting more and more popular and used in many fields going from manufacturing to industrial design, architecture, medical support and aerospace. 3D printing is an evolution of bi-dimensional printing, which allows to obtain a solid object from a 3D model, realized with a 3D modelling software. The final product is obtained using an additive process, in which successive layers of material are laid down one over the other. A 3D printer allows to realize, in a simple way, very complex shapes, which would be quite difficult to be produced with dedicated conventional facilities. Thanks to the fact that the 3D printing is obtained superposing one layer to the others, it doesn't need any particular work flow and it is sufficient to simply draw the model and send it to print. Many different kinds of 3D printers exist based on the technology and material used for layer deposition. A common material used by the toner is ABS plastics, which is a light and rigid thermoplastic polymer, whose peculiar mechanical properties make it diffusely used in several fields, like pipes production and cars interiors manufacturing. I used this technology to create a 1:1 scale model of the telescope which is the hardware core of the space small mission CHEOPS (CHaracterising ExOPlanets Satellite) by ESA, which aims to characterize EXOplanets via transits observations. The telescope has a Ritchey-Chrétien configuration with a 30cm aperture and the launch is foreseen in 2017. In this paper, I present the different phases for the realization of such a model, focusing onto pros and cons of this kind of technology. For example, because of the finite printable volume (10×10×12 inches in the x, y and z directions respectively), it has been necessary to split the largest parts of the instrument in smaller components to be then reassembled and post-processed. A further issue is the resolution of the printed material, which is expressed in terms of layers

  13. A 3D Nanostructure Based on Transition-Metal Phosphide Decorated Heteroatom-Doped Mesoporous Nanospheres Interconnected with Graphene: Synthesis and Applications.

    PubMed

    Qiu, Shuilai; Xing, Weiyi; Mu, Xiaowei; Feng, Xiaming; Ma, Chao; Yuen, Richard K K; Hu, Yuan

    2016-11-30

    A novel three-dimensional nanostructure based on cobalt phosphide nanoparticles (Co2P NPs) and heteroatom-doped mesoporous carbon spheres interconnected with graphene (3D PZM@Co2P@RGO) was facilely synthesized for the first time, and it was used for enhancing the flame retardancy and toxicity suppression of epoxy resins (EP) via a synergistic effect. Herein, the cross-linked polyphosphazene hollow spheres (PZM) were used as templates for the fabrication of 3D architecture. The 3D architecture based on Co2P-decorated heteroatom-doped carbon sphere and reduced graphene oxide was prepared via a carbonization procedure followed by a hydrothermal self-assembly strategy. The as-prepared material exhibits excellent catalytic activity with regard to the combustion process. Notably, inclusion of incorporating PZM@Co2P@RGO resulted in a dramatic reduction of the fire hazards of EP, such as a 47.9% maximum decrease in peak heat release rate and a 29.2% maximum decrease in total heat release, lower toxic CO yield, and formation of high-graphitized protective char layer. In addition, the mechanism for flame retardancy and toxicity suppression was proposed. It is reasonable to know that the improved flame-retardant performance for EP nanocomposites is attributed to tripartite cooperative effect from respective components (Co2P NPs and RGO) plus the heteroatom-doped carbon spheres.

  14. Boson peak, Ioffe-Regel Crossover, and Liquid-Liquid phase transition in Supercooled Water

    NASA Astrophysics Data System (ADS)

    Kumar, Pradeep

    We have investigated the onset of Boson peak in a model of liquid water which exhibits a clear first-order phase transition between a low-density liquid phase and a high-density liquid phase of water at low temperature and high pressure. We find that the at low pressures, the onset of Boson peak coincides with the Widom-line of the system. At high pressures, the onset occurs at the transition temperature between the two liquids. Furthermore, we show that at both low and high pressure, the frequency of the Boson peak coincides with the Ioffe-Regel crossover of the transverse phonons, suggesting that the breakdown of Debye behavior is a general feature of Ioffe-Regel limit crossover in supercooled water. The frequency of the Boson peak is weakly pressure dependent and decreases with increasing pressure. Our work bridges gap between the experimental results on the Boson peak nanoconfined water and the behavior that one would expect from a bulk system.

  15. Supercritical phenomenon of hydrogen beyond the liquid-liquid phase transition

    NASA Astrophysics Data System (ADS)

    Li, Renzhong; Chen, Ji; Li, Xinzheng; Wang, Enge; Xu, Limei

    2015-06-01

    Using ab initio molecular dynamics simulation, we investigate the supercritical phenomenon associated with the liquid-liquid phase transition of hydrogen by studying the isothermal response functions, such as electric conductivity, molecular dissociation coefficient and isothermal compressibility, with respect to pressure. We find that, along each isotherm in the supercritical region, each of these response functions shows a maximum, the location of which is different for different response functions. As temperature decreases, the loci of these maxima asymptotically converge to a line of zero ordering field, known as the Widom line along which the magnitude of the response function maxima becomes larger and larger until it diverges as the critical point is approached. Thus, our study provides a possible way to locate the liquid-liquid critical point of hydrogen from the supercritical region at lower pressures. It also indicates that the supercritical phonomenon near the critical point of hydrogen is a rather general feature of second-order phase transition, it is not only true for classical systems with weak interactions but also true for highly condensed system with strong inter-atomic interactions.

  16. 3D Plasmon Ruler

    SciTech Connect

    2011-01-01

    In this animation of a 3D plasmon ruler, the plasmonic assembly acts as a transducer to deliver optical information about the structural dynamics of an attached protein. (courtesy of Paul Alivisatos group)

  17. Prominent Rocks - 3-D

    NASA Image and Video Library

    1997-07-13

    Many prominent rocks near the Sagan Memorial Station are featured in this image from NASA Mars Pathfinder. Shark, Half-Dome, and Pumpkin are at center 3D glasses are necessary to identify surface detail.

  18. 3D Laser System

    NASA Image and Video Library

    2015-09-16

    NASA Glenn's Icing Research Tunnel 3D Laser System used for digitizing ice shapes created in the wind tunnel. The ice shapes are later utilized for characterization, analysis, and software development.

  19. AE3D

    SciTech Connect

    Spong, Donald A

    2016-06-20

    AE3D solves for the shear Alfven eigenmodes and eigenfrequencies in a torodal magnetic fusion confinement device. The configuration can be either 2D (e.g. tokamak, reversed field pinch) or 3D (e.g. stellarator, helical reversed field pinch, tokamak with ripple). The equations solved are based on a reduced MHD model and sound wave coupling effects are not currently included.

  20. A novel difference between strong liquids and fragile liquids in their dynamics near the glass transition

    NASA Astrophysics Data System (ADS)

    Tokuyama, Michio; Enda, Shohei; Kawamura, Junichi

    2016-01-01

    The systematic method to explore how the dynamics of strong liquids (S) is different from that of fragile liquids (F) near the glass transition is proposed from a unified point of view discussed recently by Tokuyama. The extensive molecular-dynamics simulations are performed on different glass-forming materials. The simulation results for the mean- nth displacement Mn(t) are then analyzed from the unified point of view, where n is an even number. Thus, it is first shown that in each type of liquids there exists a master curve Hn(α) as Mn(t) =RnHn(α) (vth t / R ; D / Rvth) onto which any simulation results collapse at the same value of D / Rvth, where R is a characteristic length such as an interatomic distance, D a long-time self-diffusion coefficient, vth a thermal velocity, and α = F and S. The master curves Hn(F) and Hn(S) are then shown not to coincide with each other in the so-called cage region even at the same value of D / Rvth. Thus, it is emphasized that the dynamics of strong liquids is quite different from that of fragile liquids.

  1. Structure, Hydrodynamics, and Phase Transition of Freely Suspended Liquid Crystals

    NASA Technical Reports Server (NTRS)

    Clark, Noel A.

    2000-01-01

    Smectic liquid crystals are phases of rod shaped molecules organized into one dimensionally (1D) periodic arrays of layers, each layer being between one and two molecular lengths thick. In the least ordered smectic phases, the smectics A and C, each layer is a two dimensional (2D) liquid. Additionally there are a variety of more ordered smectic phases having hexatic short range translational order or 2D crystalline quasi long range translational order within the layers. The inherent fluid-layer structure and low vapor pressure of smectic liquid crystals enable the long term stabilization of freely suspended, single component, layered fluid films as thin as 30A, a single molecular layer. The layering forces the films to be an integral number of smectic layers thick, quantizing their thickness in layer units and forcing a film of a particular number of layers to be physically homogeneous with respect to its layer structure over its entire area. Optical reflectivity enables the precise determination of the number of layers. These ultrathin freely suspended liquid crystal films are structures of fundamental interest in condensed matter and fluid physics. They are the thinnest known stable condensed phase fluid structures and have the largest surface-to-volume ratio of any stable fluid preparation, making them ideal for the study of the effects of reduced dimensionality on phase behavior and on fluctuation and interface phenomena. Their low vapor pressure and quantized thickness enable the effective use of microgravity to extend the study of basic capillary phenomena to ultrathin fluid films. Freely suspended films have been a wellspring of new liquid crystal physics. They have been used to provide unique experimental conditions for the study of condensed phase transitions in two dimensions. They are the only system in which the hexatic has been unambiguously identified as a phase of matter, and the only physical system in which fluctuations of a 2D XY system and

  2. Pattern-induced anchoring transitions in nematic liquid crystals.

    PubMed

    Rojas-Gómez, Óscar A; Romero-Enrique, José M; Silvestre, Nuno M; Telo da Gama, Margarida M

    2017-02-15

    In this paper we revisit the problem of a nematic liquid crystal in contact with patterned substrates. The substrate is modelled as a periodic array of parallel infinite grooves of well-defined cross-section sculpted on a chemically homogeneous substrate which favours local homeotropic anchoring of the nematic. We consider three cases: a sawtooth, a crenellated and a sinusoidal substrate. We analyse this problem within the modified Frank-Oseen formalism. We argue that, for substrate periodicities much larger than the extrapolation length, the existence of different nematic textures with distinct far-field orientations, as well as the anchoring transitions between them, are associated with the presence of topological defects either on or close to the substrate. For the sawtooth and sinusoidal cases, we observe a homeotropic to planar anchoring transition as the substrate roughness increases. On the other hand, a homeotropic to oblique anchoring transition is observed for crenellated substrates. In this case, the anchoring phase diagram shows a complex dependence on the substrate roughness and substrate anchoring strength.

  3. Pattern-induced anchoring transitions in nematic liquid crystals

    NASA Astrophysics Data System (ADS)

    Rojas-Gómez, Óscar A.; Romero-Enrique, José M.; Silvestre, Nuno M.; Telo da Gama, Margarida M.

    2017-02-01

    In this paper we revisit the problem of a nematic liquid crystal in contact with patterned substrates. The substrate is modelled as a periodic array of parallel infinite grooves of well-defined cross-section sculpted on a chemically homogeneous substrate which favours local homeotropic anchoring of the nematic. We consider three cases: a sawtooth, a crenellated and a sinusoidal substrate. We analyse this problem within the modified Frank-Oseen formalism. We argue that, for substrate periodicities much larger than the extrapolation length, the existence of different nematic textures with distinct far-field orientations, as well as the anchoring transitions between them, are associated with the presence of topological defects either on or close to the substrate. For the sawtooth and sinusoidal cases, we observe a homeotropic to planar anchoring transition as the substrate roughness increases. On the other hand, a homeotropic to oblique anchoring transition is observed for crenellated substrates. In this case, the anchoring phase diagram shows a complex dependence on the substrate roughness and substrate anchoring strength.

  4. Laboratory Measurements of the Relative Intensity of the 3s-->2p and 3d-->2p Transitions in Fe XVII

    NASA Astrophysics Data System (ADS)

    Beiersdorfer, P.; Behar, E.; Boyce, K. R.; Brown, G. V.; Chen, H.; Gendreau, K. C.; Gu, M.-F.; Gygax, J.; Kahn, S. M.; Kelley, R. L.; Porter, F. S.; Stahle, C. K.; Szymkowiak, A. E.

    2002-09-01

    The intensity ratios of the 3s-->2p and 3d-->2p lines in Fe XVII were measured on the Livermore electron beam ion trap employing a complementary set of spectrometers, including a high-resolution crystal spectrometer and the Goddard 32 pixel calorimeter. The resulting laboratory data are in agreement with satellite measurements of the Sun and astrophysical sources in collisional equilibrium such as Capella, Procyon, and NGC 4636. The results disagree with earlier laboratory measurements and assertions that processes not accounted for in laboratory measurements must play a role in the formation of the Fe XVII spectra in solar and astrophysical plasmas.

  5. Toward the observation of a liquid-liquid phase transition in patchy origami tetrahedra: a numerical study.

    PubMed

    Ciarella, Simone; Gang, Oleg; Sciortino, Francesco

    2016-12-01

    We evaluate the phase diagram of a model of tetrameric particles where the arms of the tetrahedra are made by six hard cylinders. An interacting site is present on each one of the four vertices allowing the particles to form a bonded network. These model particles provide a coarse-grained but realistic representation of recently synthesised DNA origami tetrahedra. We show that the resulting network is sufficiently empty to allow for partial interpenetration and it is sufficiently flexible to avoid crystallisation (at least on the numerical time scale), satisfying both criteria requested for the observation of a liquid-liquid critical point in tetrahedrally coordinated particles. Grand-canonical simulations provide evidence that, in silico, the model is indeed characterised, in addition to the gas-liquid transition, by a transition between two distinct liquid phases. Our results suggest that an experimental observation of a liquid-liquid transition in a colloidal system can be achieved in the near future.

  6. In situ synthesized 3D metal-organic frameworks (MOFs) constructed from transition metal cations and tetrazole derivatives: a family of insensitive energetic materials.

    PubMed

    Xu, Yuangang; Liu, Wei; Li, Dongxue; Chen, Houhe; Lu, Ming

    2017-08-22

    The combination of the hydrothermal method with in situ synthesis has been successfully employed to prepare a family of tetrazole-based energetic metal-organic frameworks (EMOFs) ([Ag(Mtta)]n, 1; [Cd5(Mtta)9]n, 2; [Pb3(bta)2(O)2(H2O)]n, 3; and [Pb(tztr)2(H2O)]n, 4) through [2 + 3] cycloaddition of azide anions and nitrile groups. All the synthesized EMOFs were characterized by single crystal X-ray diffraction, IR spectroscopy, elemental analysis (EA), different scanning calorimetry (DSC), and thermogravimetry (TG). Both complexes 1 and 4 consist of reticular two-dimensional (2D) layers that are linked by π-π overlap interactions between the ligands in neighbouring layers to form 3D supramolecular structures. In contrast, complexes 2 and 3 are 3D frameworks. The in situ formation of ligands bta and tztr has been described for the first time. Remarkably, thermogravimetric measurements demonstrated that the EMOFs 1-4 possess excellent thermostabilities with high decomposition temperatures up to 354, 389, and 372 °C for 1, 2, and 4, respectively. Sensitivity tests revealed that all the EMOFs are extremely insensitive.

  7. Experimental investigation of off-stoichiometry and 3d transition metal (Mn, Ni, Cu)-substitution in single-crystalline FePt thin films

    NASA Astrophysics Data System (ADS)

    Ono, Takuya; Nakata, Hitoshi; Moriya, Tomohiro; Kikuchi, Nobuaki; Okamoto, Satoshi; Kitakami, Osamu; Shimatsu, Takehito

    2016-05-01

    In L10 (fct)-FePt thin films, both tuning Fe and Pt concentrations and substitution with third-metal were studied for magnetic characteristic optimization. We investigated single-crystalline FePt-X (X = Mn, Ni, Cu) thin films grown epitaxially on MgO(001) substrates at a substrate temperature of 350 °C by changing Fe, Pt, and X contents, and explored the effects of off-stoichiometry and 3d-metal-substitution. The magnetic moment per atom (m) of FePt-X films as a function of the effective number of valence electrons (neff) in 3d metal sites follows the Slater-Pauling-type trend, by which m decreases by the neff deviation from neff = 8, independently of the X metal and the Pt concentration. The magnetic anisotropy (Ku) exhibits neff dependence similar to m. This trend was almost independent of the Pt concentration after compensation using the theoretical prediction on the relation between Ku and Fe/Pt concentrations. Such a trend has been proved for stoichiometric FePt-X films, but it was clarified as robust against off-stoichiometry. The compensated Ku ( Ku comp ) of FePt-Mn and FePt-Cu followed a similar trend to that predicted by the rigid-band model, although the Ku comp of the FePt-Mn thin films dropped more rapidly than the rigid band calculation. However, it followed the recent first-principles calculation.

  8. Micro-droplet formation via 3D printed micro channel

    NASA Astrophysics Data System (ADS)

    Jian, Zhen; Zhang, Jiaming; Li, Erqiang; Thoroddsen, Sigurdur T.

    2016-11-01

    Low cost, fast-designed and fast-fabricated 3D micro channel was used to create micro-droplets. Capillary with an outer diameter of 1.5 mm and an inner diameter of 150 μm was inserted into a 3D printed cylindrical channel with a diameter of 2 mm . Flow rate of the two inlets, insert depth, liquid (density, viscosity and surface tension) and solid (roughness, contact angle) properties all play a role in the droplet formation. Different regimes - dripping, jetting, unstable state - were observed in the micro-channel on varying these parameters. With certain parameter combinations, successive formation of micro-droplets with equal size was observed and its size can be much smaller than the smallest channel size. Based on our experimental results, the droplet formation via 3D printed micro T-junction was investigated through direct numerical simulations with a code called Gerris. Reynolds numbers Re = ρUL / μ and Weber numbers We = ρU2 L / σ of the two liquids were introduced to measure the liquid effect. The parameter regime where different physical dynamics occur was studied and the regime transition was observed with certain threshold values. Qualitative and quantitative analysis were performed as well between simulations and experiments.

  9. Radiochromic 3D Detectors

    NASA Astrophysics Data System (ADS)

    Oldham, Mark

    2015-01-01

    Radiochromic materials exhibit a colour change when exposed to ionising radiation. Radiochromic film has been used for clinical dosimetry for many years and increasingly so recently, as films of higher sensitivities have become available. The two principle advantages of radiochromic dosimetry include greater tissue equivalence (radiologically) and the lack of requirement for development of the colour change. In a radiochromic material, the colour change arises direct from ionising interactions affecting dye molecules, without requiring any latent chemical, optical or thermal development, with important implications for increased accuracy and convenience. It is only relatively recently however, that 3D radiochromic dosimetry has become possible. In this article we review recent developments and the current state-of-the-art of 3D radiochromic dosimetry, and the potential for a more comprehensive solution for the verification of complex radiation therapy treatments, and 3D dose measurement in general.

  10. 3-D Seismic Interpretation

    NASA Astrophysics Data System (ADS)

    Moore, Gregory F.

    2009-05-01

    This volume is a brief introduction aimed at those who wish to gain a basic and relatively quick understanding of the interpretation of three-dimensional (3-D) seismic reflection data. The book is well written, clearly illustrated, and easy to follow. Enough elementary mathematics are presented for a basic understanding of seismic methods, but more complex mathematical derivations are avoided. References are listed for readers interested in more advanced explanations. After a brief introduction, the book logically begins with a succinct chapter on modern 3-D seismic data acquisition and processing. Standard 3-D acquisition methods are presented, and an appendix expands on more recent acquisition techniques, such as multiple-azimuth and wide-azimuth acquisition. Although this chapter covers the basics of standard time processing quite well, there is only a single sentence about prestack depth imaging, and anisotropic processing is not mentioned at all, even though both techniques are now becoming standard.

  11. Acoustic levitation of liquid drops: Dynamics, manipulation and phase transitions.

    PubMed

    Zang, Duyang; Yu, Yinkai; Chen, Zhen; Li, Xiaoguang; Wu, Hongjing; Geng, Xingguo

    2017-03-18

    The technique of acoustic levitation normally produces a standing wave and the potential well of the sound field can be used to trap small objects. Since no solid surface is involved it has been widely applied for the study of fluid physics, nucleation, bio/chemical processes, and various forms of soft matter. In this article, we survey the works on drop dynamics in acoustic levitation, focus on how the dynamic behavior is related to the rheological properties and discuss the possibility to develop a novel rheometer based on this technique. We review the methods and applications of acoustic levitation for the manipulation of both liquid and solid samples and emphasize the important progress made in the study of phase transitions and bio-chemical analysis. We also highlight the possible open areas for future research.

  12. The vortex glass to liquid transition in Bi2212 whisker

    NASA Astrophysics Data System (ADS)

    Zheng, P.; Zhou, Y. Q.; Chen, Z. J.; Luo, S.; Wang, W. H.; He, Y. S.; Duo, J.

    1999-05-01

    Through scaling the dc I- V isotherms of Bi2212 whisker in magnetic field H‖ c, the vortex glass-liquid transition is found in Bi2212 whisker whereas it does not appear in Bi2212 crystal slab [R. Behr, J. Kotzler, G. Nakielski, M. Baumann, M. Kaufmann, J. Kowalewski, Physica C 235 (1994) 2669]. The critical exponents are ν=0.5, z=4.0. We found that the critical exponents are influenced by the planar defects of the sample. The result was compared to those of single crystals and films [Behr et al., 1994; H. Yamasaki, K. Endo, S. Kosaka, M. Umeda, S. Yoshida, K. Kajimura, Phys. Rev. B 50 (17) (1994) 12959].

  13. Exotic quantum phase transitions of 2+1d Dirac fermions, and connections to 2d and 3d topological insulators

    NASA Astrophysics Data System (ADS)

    Slagle, Kevin

    2015-03-01

    Using determinant quantum Monte Carlo simulations, we demonstrate that an extended Hubbard model on a bilayer honeycomb lattice has two novel quantum phase transitions, each with connections to symmetry protected topological states. 1) The first is a continuous phase transition between the weakly interacting gapless Dirac fermion phase and a strongly interacting fully gapped and symmetric trivial phase. Because there is no spontaneous symmetry breaking, this transition cannot be described by the standard Gross-Neveu model. We argue that this phase transition is related to the Z16 classification of the topological superconductor 3He-B phase with interactions. 2) The second is a quantum critical point between a quantum spin Hall insulator with spin Sz conservation and the previously mentioned strongly interacting gapped phase. At the critical point the single particle excitations remain gapped, while spin and charge gaps close. We argue that this transition is described by a bosonic O(4) nonlinear sigma model field theory with a topological Θ-term.

  14. Bootstrapping 3D fermions

    DOE PAGES

    Iliesiu, Luca; Kos, Filip; Poland, David; ...

    2016-03-17

    We study the conformal bootstrap for a 4-point function of fermions <ψψψψ> in 3D. We first introduce an embedding formalism for 3D spinors and compute the conformal blocks appearing in fermion 4-point functions. Using these results, we find general bounds on the dimensions of operators appearing in the ψ × ψ OPE, and also on the central charge CT. We observe features in our bounds that coincide with scaling dimensions in the GrossNeveu models at large N. Finally, we also speculate that other features could coincide with a fermionic CFT containing no relevant scalar operators.

  15. Bootstrapping 3D fermions

    SciTech Connect

    Iliesiu, Luca; Kos, Filip; Poland, David; Pufu, Silviu S.; Simmons-Duffin, David; Yacoby, Ran

    2016-03-17

    We study the conformal bootstrap for a 4-point function of fermions <ψψψψ> in 3D. We first introduce an embedding formalism for 3D spinors and compute the conformal blocks appearing in fermion 4-point functions. Using these results, we find general bounds on the dimensions of operators appearing in the ψ × ψ OPE, and also on the central charge CT. We observe features in our bounds that coincide with scaling dimensions in the GrossNeveu models at large N. Finally, we also speculate that other features could coincide with a fermionic CFT containing no relevant scalar operators.

  16. Medical 3-D Printing.

    PubMed

    Furlow, Bryant

    2017-05-01

    Three-dimensional printing is used in the manufacturing industry, medical and pharmaceutical research, drug production, clinical medicine, and dentistry, with implications for precision and personalized medicine. This technology is advancing the development of patient-specific prosthetics, stents, splints, and fixation devices and is changing medical education, treatment decision making, and surgical planning. Diagnostic imaging modalities play a fundamental role in the creation of 3-D printed models. Although most 3-D printed objects are rigid, flexible soft-tissue-like prosthetics also can be produced. ©2017 American Society of Radiologic Technologists.

  17. X-ray Diffraction Study of Order-Disorder Phase Transition in CuMPt6 (M=3d Elements) Alloys

    NASA Astrophysics Data System (ADS)

    Ahmed, Ejaz; Takahashi, Miwako; Iwasaki, Hiroshi; Ohshima, Ken-ichi

    2009-01-01

    We investigated the ordering behavior of ternary CuMPt6 alloys with M=Ti, V, Cr, Mn, Fe, Co, and Ni by high-temperature polycrystalline X-ray diffraction. The alloys undergo a phase transition from the fcc disordered state to the Cu3Au-type ordered state, except for the alloy with M=Ni, in which only short-range order forms. The transition temperature Tc is highest (1593 K) for M=Ti and decreases almost monotonically with increasing atomic number to 1153 K for M=Co. The observed dependence of ordering tendency on the atomic number of M is discussed in the light of the theory of ordering in transition-metal alloys and its significance for the study of ordering in ternary alloys.

  18. Specific features of insulator-metal transitions under high pressure in crystals with spin crossovers of 3 d ions in tetrahedral environment

    NASA Astrophysics Data System (ADS)

    Lobach, K. A.; Ovchinnikov, S. G.; Ovchinnikova, T. M.

    2015-01-01

    For Mott insulators with tetrahedral environment, the effective Hubbard parameter U eff is obtained as a function of pressure. This function is not universal. For crystals with d 5 configuration, the spin crossover suppresses electron correlations, while for d 4 configurations, the parameter U eff increases after a spin crossover. For d 2 and d 7 configurations, U eff increases with pressure in the high-spin (HS) state and is saturated after the spin crossover. Characteristic features of the insulator-metal transition are considered as pressure increases; it is shown that there may exist cascades of several transitions for various configurations.

  19. Extending Tabletop XUV Spectroscopy to the Liquid Phase to Examine Transition Metal Catalysts

    NASA Astrophysics Data System (ADS)

    Benke, Kristin; Ryland, Elizabeth S.; Vura-Weis, Josh

    2017-06-01

    M-edge spectroscopy of first row transition metals (3p to 3d excitation) is the low energy analogue of more well-known K- and L-edge spectroscopy, but can be implemented without the use of a synchrotron. Instead, M-edge spectroscopy can be performed as a tabletop method, relying on high harmonic generation (HHG) to produce ultrashort (˜ 20 fs) pulses of extreme ultraviolet (XUV) light in the range of 10-100s of eV. We have shown tabletop M-edge spectroscopy to be a valuable tool in determining the electronic structure of metal-centered coordination complexes and have demonstrated its capacity to yield element-specific information about a compound's oxidation state, spin state, and ligand field. The power of this technique to distinguish these features makes it a promising addition to the arsenal of methods used to study metal-centered catalysts. A catalytic reaction can be initiated photochemically and the XUV probe can be used to track oxidative and structural changes to identify the key intermediates. Until recently tabletop XUV spectroscopy has been performed on thin film samples, but in order to examine homogeneous catalysis, the technique must be adapted to look at samples in the liquid phase. The challenges of adapting tabletop XUV spectroscopy to the liquid phase lie in the lower attenuation length of XUV light compared to soft and hard x-rays and the lower flux compared to synchrotron methods. As a result, the sample must be limited to a sub-micron thickness as well as isolated from the vacuum environment required for x-ray spectroscopy. I am developing a liquid flow cell that relies on confining the sample between two x-ray transmissive SiN membranes, as has been demonstrated for use at synchrotrons, but adapted to the unique difficulties encountered in tabletop XUV spectroscopy.

  20. Fragile-to-strong transition in liquid silica

    NASA Astrophysics Data System (ADS)

    Geske, Julian; Drossel, Barbara; Vogel, Michael

    2016-03-01

    We investigate anomalies in liquid silica with molecular dynamics simulations and present evidence for a fragile-to-strong transition at around 3100 K-3300 K. To this purpose, we studied the structure and dynamical properties of silica over a wide temperature range, finding four indicators of a fragile-to-strong transition. First, there is a density minimum at around 3000 K and a density maximum at 4700 K. The turning point is at 3400 K. Second, the local structure characterized by the tetrahedral order parameter changes dramatically around 3000 K from a higher-ordered, lower-density phase to a less ordered, higher-density phase. Third, the correlation time τ changes from an Arrhenius behavior below 3300 K to a Vogel-Fulcher-Tammann behavior at higher temperatures. Fourth, the Stokes-Einstein relation holds for temperatures below 3000 K, but is replaced by a fractional relation above this temperature. Furthermore, our data indicate that dynamics become again simple above 5000 K, with Arrhenius behavior and a classical Stokes-Einstein relation.

  1. Phase transitions and criticality in small systems: vapor-liquid transition in nanoscale spherical cavities.

    PubMed

    Neimark, Alexander V; Vishnyakov, Aleksey

    2006-05-18

    Phase transformations in fluids confined to nanoscale pores, which demonstrate characteristic signatures of first-order phase transitions, have been extensively documented in experiments and molecular simulations. They are characterized by a pronounced hysteresis, which disappears above a certain temperature. A rigorous interpretation of these observations represents a fundamental problem from the point of view of statistical mechanics. Nanoscale systems are essentially small, finite volume systems, in which the concept of the thermodynamic limit is no longer valid, and the statistical ensembles are not equivalent. Here, we present a rigorous approach to the description and molecular simulations of phase transitions and criticality in small confined systems, as illustrated by the example of vapor-liquid transition (capillary condensation) in spherical cavities. The method is based on the analysis of the canonical ensemble isotherms, which can be generated by the gauge cell Monte Carlo simulation method. The method allows one to define the critical temperature of phase transition, conditions of phase equilibrium, limits of stability of metastable states, and nucleation barriers, which determine hysteretic phase transformations.

  2. 3D Anhydrous proton-transporting nanochannels formed by self-assembly of liquid crystals composed of a sulfobetaine and a sulfonic acid.

    PubMed

    Soberats, Bartolome; Yoshio, Masafumi; Ichikawa, Takahiro; Taguchi, Satomi; Ohno, Hiroyuki; Kato, Takashi

    2013-10-16

    Herein we describe anhydrous proton transportation through 3D interconnected pathways formed by self-assembled molecular complexes. A thermotropic bicontinuous cubic (Cub(bi)) phase has been successfully obtained by mixing a wedge-shaped sulfobetaine with benzenesulfonic acid in different ratios. These ionic complexes exhibit the Cub(bi) phase in a wide range of temperatures, while the single zwitterionic compound shows only a columnar hexagonal phase, and benzenesulfonic acid is nonmesomorphic. Anhydrous proton conduction on the order of 10(-4) S cm(-1) has been achieved for the mixture in the Cub(bi) phase over 100 °C, which can be useful for the development of new electrolytes for the next generation of fuel cells.

  3. The effect of 4,4'-bis(N,N-diethylamino) benzophenone on the degree of conversion in liquid photopolymer for dental 3D printing

    PubMed Central

    Lee, Du-Hyeong; Mai, Hang Nga; Yang, Jin-Chul

    2015-01-01

    PURPOSE The purpose of this preliminary study was to investigate the effects of adding 4,4'-bis(N,N-diethylamino) benzophenone (DEABP) as a co-initiator to a binary photoinitiating system (camphorquinone-amine) to analyze on the degree of conversion (DC) of a light-cured resin for dental 3D printing. MATERIALS AND METHODS Cylindrical specimens (N=60, n=30 per group, ø5 mm × 1 mm) were fabricated using bisphenol A glycerolate dimethacrylate (BisGMA) both with and without DEABP. The freshly mixed resins were exposed to light in a custom-made closed chamber with nine light-emitting diode lamps (wavelength: 405 nm; power: 840 mW/cm2) for polymerization at each incidence of light-irradiation at 10, 30, 60, 180, and 300 seconds, while five specimens at a time were evaluated at each given irradiation point. Fourier-transform infrared (FTIR) spectroscopy was used to measure the DC values of the resins. Two-way analysis of variance and the Duncan post hoc test were used to analyze statistically significant differences between the groups and given times (α=.05). RESULTS In the DEABP-containing resin, the DC values were significantly higher at all points in time (P<.001), and also the initial polymerization velocity was faster than in the DEABP-free resin. CONCLUSION The addition of DEABP significantly enhanced the DC values and, thus, could potentially become an efficient photoinitiator when combined with a camphorquinone-amine system and may be utilized as a more advanced photopolymerization system for dental 3D printing. PMID:26576255

  4. 3D-printed polylactic acid supports for enhanced ionization efficiency in desorption electrospray mass spectrometry analysis of liquid and gel samples.

    PubMed

    Elviri, Lisa; Foresti, Ruben; Bianchera, Annalisa; Silvestri, Marco; Bettini, Ruggero

    2016-08-01

    The potential of 3D printing technology was here exploited to prepare tailored polylactic acid (PLA) supports for desorption electrospray ionization (DESI) experiments. PLA rough solid supports presenting wells of different shape (i.e. cylindrical, cubic and hemispherical cavities) were designed to accommodate samples of different physical state. The potentials of such supports in terms of sample loading capacity, sensitivity, signal stability were tested by analysing a peptide (i.e. insulin) and an aminoglycoside antibiotic (i.e. gentamicin sulphate) from solution and a chitosan-based gel. The results obtained were compared with those obtained by using a traditional polytetrafluoroethylene (PTFE) support and discussed. By using PLA support on the flat side, signal intensity improved almost twice with respect to PTFE support, whereas with spherical wells a five times improved signal sensitivity and good stability (RSD<6%) were obtained for the analysis of two model molecules. Limits of detection were in the 3-10nM range and linearity was demonstrated for both analytes in the 0.05-0.5μM range for semi-quantitative or quantitative purposes. The use of a well and the set-up of optimal source parameters allowed the analysis of samples in a gel state with good precision (RSD<10%) and accuracy (86±6-102±9%), otherwise difficult to analyse on a flat smooth surface. These findings are of great interest and stimulus to exploit the advantages of 3D printing technology for the development of devices for a DESI source, presenting different shapes or configuration as a function of the sample types.

  5. Venus in 3D

    NASA Technical Reports Server (NTRS)

    Plaut, Jeffrey J.

    1993-01-01

    Stereographic images of the surface of Venus which enable geologists to reconstruct the details of the planet's evolution are discussed. The 120-meter resolution of these 3D images make it possible to construct digital topographic maps from which precise measurements can be made of the heights, depths, slopes, and volumes of geologic structures.

  6. Solid-liquid transition in polydisperse Lennard-Jones systems

    NASA Astrophysics Data System (ADS)

    Sarkar, Sarmistha; Biswas, Rajib; Santra, Mantu; Bagchi, Biman

    2013-08-01

    We study melting of a face-centered crystalline solid consisting of polydisperse Lennard-Jones spheres with Gaussian polydispersity in size. The phase diagram reproduces the existence of a nearly temperature invariant terminal polydispersity (δt ≃ 0.11), with no signature of reentrant melting. The absence of reentrant melting can be attributed to the influence of the attractive part of the potential upon melting. We find that at terminal polydispersity the fractional density change approaches zero, which seems to arise from vanishingly small compressibility of the disordered phase. At constant temperature and volume fraction the system undergoes a sharp transition from crystalline solid to the disordered amorphous or fluid state with increasing polydispersity. This has been quantified by second- and third-order rotational invariant bond orientational order, as well as by the average inherent structure energy. The translational order parameter also indicates a similar sharp structural change at δ ≃ 0.09 in case of T* = 1.0, ϕ = 0.58. The free energy calculation further supports the sharp nature of the transition. The third-order rotationally invariant bond order shows that with increasing polydispersity, the local cluster favors a more icosahedral arrangement and the system loses its local crystalline symmetry. Interestingly, the value of structure factor S(k) of the amorphous phase at δ ≃ 0.10 (just beyond the solid-liquid transition density at T* = 1) becomes 2.75, which is below the value of 2.85 required for freezing given by the empirical Hansen-Verlet rule of crystallization, well known in the theory of freezing.

  7. Solid-liquid transition in polydisperse Lennard-Jones systems.

    PubMed

    Sarkar, Sarmistha; Biswas, Rajib; Santra, Mantu; Bagchi, Biman

    2013-08-01

    We study melting of a face-centered crystalline solid consisting of polydisperse Lennard-Jones spheres with Gaussian polydispersity in size. The phase diagram reproduces the existence of a nearly temperature invariant terminal polydispersity (δ(t) =/~ 0.11), with no signature of reentrant melting. The absence of reentrant melting can be attributed to the influence of the attractive part of the potential upon melting. We find that at terminal polydispersity the fractional density change approaches zero, which seems to arise from vanishingly small compressibility of the disordered phase. At constant temperature and volume fraction the system undergoes a sharp transition from crystalline solid to the disordered amorphous or fluid state with increasing polydispersity. This has been quantified by second- and third-order rotational invariant bond orientational order, as well as by the average inherent structure energy. The translational order parameter also indicates a similar sharp structural change at δ =/~ 0.09 in case of T(*) = 1.0, φ = 0.58. The free energy calculation further supports the sharp nature of the transition. The third-order rotationally invariant bond order shows that with increasing polydispersity, the local cluster favors a more icosahedral arrangement and the system loses its local crystalline symmetry. Interestingly, the value of structure factor S(k) of the amorphous phase at δ =/~ 0.10 (just beyond the solid-liquid transition density at T(*) = 1) becomes 2.75, which is below the value of 2.85 required for freezing given by the empirical Hansen-Verlet rule of crystallization, well known in the theory of freezing.

  8. 3D photoacoustic imaging

    NASA Astrophysics Data System (ADS)

    Carson, Jeffrey J. L.; Roumeliotis, Michael; Chaudhary, Govind; Stodilka, Robert Z.; Anastasio, Mark A.

    2010-06-01

    Our group has concentrated on development of a 3D photoacoustic imaging system for biomedical imaging research. The technology employs a sparse parallel detection scheme and specialized reconstruction software to obtain 3D optical images using a single laser pulse. With the technology we have been able to capture 3D movies of translating point targets and rotating line targets. The current limitation of our 3D photoacoustic imaging approach is its inability ability to reconstruct complex objects in the field of view. This is primarily due to the relatively small number of projections used to reconstruct objects. However, in many photoacoustic imaging situations, only a few objects may be present in the field of view and these objects may have very high contrast compared to background. That is, the objects have sparse properties. Therefore, our work had two objectives: (i) to utilize mathematical tools to evaluate 3D photoacoustic imaging performance, and (ii) to test image reconstruction algorithms that prefer sparseness in the reconstructed images. Our approach was to utilize singular value decomposition techniques to study the imaging operator of the system and evaluate the complexity of objects that could potentially be reconstructed. We also compared the performance of two image reconstruction algorithms (algebraic reconstruction and l1-norm techniques) at reconstructing objects of increasing sparseness. We observed that for a 15-element detection scheme, the number of measureable singular vectors representative of the imaging operator was consistent with the demonstrated ability to reconstruct point and line targets in the field of view. We also observed that the l1-norm reconstruction technique, which is known to prefer sparseness in reconstructed images, was superior to the algebraic reconstruction technique. Based on these findings, we concluded (i) that singular value decomposition of the imaging operator provides valuable insight into the capabilities of

  9. Erasing no-man’s land by thermodynamically stabilizing the liquid-liquid transition in tetrahedral particles

    PubMed Central

    Smallenburg, Frank; Filion, Laura; Sciortino, Francesco

    2014-01-01

    One of the most controversial hypotheses for explaining the origin of the thermodynamic anomalies characterizing liquid water postulates the presence of a metastable second-order liquid-liquid critical point [1] located in the “no-man’s land” [2]. In this scenario, two liquids with distinct local structure emerge near the critical temperature. Unfortunately, since spontaneous crystallization is rapid in this region, experimental support for this hypothesis relies on significant extrapolations, either from the metastable liquid or from amorphous solid water [3, 4]. Although the liquid-liquid transition is expected to feature in many tetrahedrally coordinated liquids, including silicon [5], carbon [6] and silica, even numerical studies of atomic and molecular models have been unable to conclusively prove the existence of this transition. Here we provide such evidence for a model in which it is possible to continuously tune the softness of the interparticle interaction and the flexibility of the bonds, the key ingredients controlling the existence of the critical point. We show that conditions exist where the full coexistence is thermodynamically stable with respect to crystallization. Our work offers a basis for designing colloidal analogues of water exhibiting liquid-liquid transitions in equilibrium, opening the way for experimental confirmation of the original hypothesis. PMID:25264453

  10. Virtual image display as a backlight for 3D.

    PubMed

    Travis, Adrian; MacCrann, Niall; Emerton, Neil; Kollin, Joel; Georgiou, Andreas; Lanier, Jaron; Bathiche, Stephen

    2013-07-29

    We describe a device which has the potential to be used both as a virtual image display and as a backlight. The pupil of the emitted light fills the device approximately to its periphery and the collimated emission can be scanned both horizontally and vertically in the manner needed to illuminate an eye in any position. The aim is to reduce the power needed to illuminate a liquid crystal panel but also to enable a smooth transition from 3D to a virtual image as the user nears the screen.

  11. Specific features of insulator-metal transitions under high pressure in crystals with spin crossovers of 3d ions in tetrahedral environment

    SciTech Connect

    Lobach, K. A. Ovchinnikov, S. G.; Ovchinnikova, T. M.

    2015-01-15

    For Mott insulators with tetrahedral environment, the effective Hubbard parameter U{sub eff} is obtained as a function of pressure. This function is not universal. For crystals with d{sup 5} configuration, the spin crossover suppresses electron correlations, while for d{sup 4} configurations, the parameter U{sub eff} increases after a spin crossover. For d{sup 2} and d{sup 7} configurations, U{sub eff} increases with pressure in the high-spin (HS) state and is saturated after the spin crossover. Characteristic features of the insulator-metal transition are considered as pressure increases; it is shown that there may exist cascades of several transitions for various configurations.

  12. On 3d bonding in the transition metal trimers - The electronic structure of equilateral triangle Ca3, Sc3, Sc3(+), and Ti3(+)

    NASA Technical Reports Server (NTRS)

    Walch, S. P.; Bauschlicher, C. W., Jr.

    1985-01-01

    It is pointed out that transition metals and transition metal (TM) compounds are currently of considerable interest because of their relevance to catalysis and to materials science problems such as hydrogen embrittlement and crack propagation in metals. The present paper is concerned with complete active space Self-Consistent Field (SCF) externally contracted configuration interaction (CASSCF/CCI) calculations for the low-lying states of Sc3 and Sc3(+). A comparison is conducted regarding the bonding in the Ca3, Sc3, and Cu3 molecules. This comparison makes it possible to predict general trends for the TM trimers. Attention is given to the qualitative features of the bonding in the TM trimers, the basis sets and other technical details of the calculations, the calculated results for Sc3 and Sc3(+), and conclusions from this work.

  13. BRIEF COMMUNICATIONS: Parametric noise in a nonlinear frequency up-converter of infrared signals by two-photon pumping of 3S-3D and 3S-5S transitions in sodium vapor

    NASA Astrophysics Data System (ADS)

    Galaĭchuk, Yu A.; Kudryashov, V. A.; Strizhevskiĭ, V. L.; Fontaniĭ, V. A.; Yashkir, Yu N.

    1985-07-01

    A systematic analysis was made of the spectral characteristics of resonance four-photon parametric conversion of infrared radiation as a result of two-photon resonance pumping of the 3S-3D and 3S-5S transitions in sodium and the influence of these characteristics on the threshold sensitivity of a parametric conversion detector was investigated. An experimental study was made of the characteristics of the noise radiation generated as a result of hyperparametric scattering. The results obtained can be used to select the optimal parameters of high-sensitivity detectors of weak infrared signals by parametric conversion in alkali metal vapors.

  14. Trends in reactivity of electrodeposited 3d transition metals on gold revealed by operando soft x-ray absorption spectroscopy during water splitting

    NASA Astrophysics Data System (ADS)

    Velasco-Vélez, J. J.; Jones, Travis E.; Pfeifer, Verena; Dong, Chung-Li; Chen, Yu-Xun; Chen, Chieh-Ming; Chen, Hsin-Yu; Lu, Ying-Rui; Chen, Jin-Ming; Schlögl, R.; Knop-Gericke, A.; Chuang, C.-H.

    2017-01-01

    We activated gold electrodes for their use as electrocatalyst for water splitting by electrodepositing Cu, Ni and Co. A combination of operando x-ray absorption spectroscopy and potentiometric control under aqueous conditions revealed the trends in reactivity yielded by these electrodes, which are directly associated with the cross- and overpotentials as well as the occupancy of the 3d orbitals. It was found that under anodic polarization the materials electrodeposited on gold suffer from a lack of stability, while under cathodic polarization they exhibit stable behavior. The observed activity is strongly related to the lack of stability shown by these composites under anodic polarization revealing a dynamic process ruled by corrosion. By operando x-ray absorption, we established that the overall enhancement of the activity for the oxygen evolution reaction is directly attributable to the cross-potential and corrosion process of the electrodeposited materials. It is associated with the high potential deposition, which is the origin of the incipient oxidation-corrosion resistance of the lattice. We conclude that the observed trends in the total current are directly associated with the loss of oxygen in the metal-oxide lattice and the subsequent dissolution of metallic ions in the electrolyte under anodic polarization.

  15. Liquid-to-hexatic phase transition in a quasi-two-dimensional colloid system.

    PubMed

    Xu, Xinliang; Rice, Stuart A

    2008-07-01

    We report an analysis of the thickness dependence of the liquid-to-hexatic phase transition in a quasi-two-dimensional hard-sphere colloid system as the confining wall separation changes from 1 to 1.6 hard-sphere diameters. In our theoretical evaluation, we study the bifurcation of solutions to the integral equation for the pair correlation function. Our study predicts that at small wall separation the liquid-to-hexatic phase transition is continuous and that it occurs at lower density than the liquid-to-crystal phase transition density, in agreement with the predictions for a strictly two-dimensional system obtained from the Kosterlitz-Thouless-Halperin-Nelson-Young theory. At larger wall separation (larger than about 1.4 hard-sphere diameters), the liquid-to-hexatic phase transition density is predicted to occur at higher density than the liquid-to-crystal phase transition.

  16. Determination of the liquid crystals phase transition temperatures using optical rotation effect

    NASA Astrophysics Data System (ADS)

    Niu, Xiao-ling; Liu, Wei-guo; Liu, Peng; Cai, Chang-long

    2011-11-01

    Using optical rotation effect, a sensitive, simple optical analytical system is developed for determining the phase transition temperatures of liquid crystals (LCs). When a monochromatic polarized light passes through LCs sample and analyzer, the light intensity changes with temperature. Especially, during the phase transition process, the intensity varies greatly due to optical rotation effect. The variation of light intensity versus variation of temperature curve shows the phase transition temperatures of LCs clearly. The phase transition temperatures of three cholesteric liquid crystals (ChLCs) and a nematic liquid crystals (NLCs) were detected by this method, and compared with those of the differential scanning calorimetry (DSC) and polarized light microscope (PLM) methods.

  17. Influence of wettability on interfacial area during immiscible liquid invasion into a 3D self-affine rough fracture: Lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Dou, Z.

    2013-12-01

    In this work, the influence of wettability on the fluid-fluid interfacial area (anw) in a three-dimensional (3D) self-affine rough fracture during non-wetting phase invasion was studied using the lattice Boltzmann method (LBM). The capillary pressure (Pc)-saturation (Sw)-interfacial area (Pc - Sw - anw) relationship, irreducible water saturation, and anw at non-wetting phase breakthrough time and at irreducible water saturation were determined for four different contact angles. The lower contact angles led to increases in both Pc and anw for a given water saturation. The irreducible saturation increased as contact angle decreased and the corresponding anw at irreducible saturation also increased as contact angle decreased. Decreasing the contact angle and the corresponding increase in non-wetting phase entry pressures increased the number of fracture regions in which water became surrounded by NAPL and isolated. This consequently increased anw for a given water saturation and increased the irreducible water saturation. The anw-Sw curves from LBM for different contact angles were compared with a thermodynamically based model for the anw-Sw relationship. The energy dissipation factors varied with contact angle, and were higher than typical values for porous media, indicating predictions of less energy dissipation in the fractures modeled than for previously studied porous media.

  18. 3-D Grab!

    NASA Astrophysics Data System (ADS)

    Connors, M. G.; Schofield, I. S.

    2012-12-01

    Modern technologies in imaging greatly extend the potential to present visual information. With recently developed software tools, the perception of the third dimension can not only dramatically enhance presentation, but also allow spatial data to be better encoded. 3-D images can be taken for many subjects with only one camera, carefully moved to generate a stereo pair. Color anaglyph viewing now can be very effective using computer screens, and active filter technologies can enhance visual effects with ever-decreasing cost. We will present various novel results of 3-D imaging, including those from the auroral observations of the new twinned Athabasca University Geophysical Observatories.; Single camera stereo image for viewing with red/cyan glasses.

  19. Unoriented 3d TFTs

    NASA Astrophysics Data System (ADS)

    Bhardwaj, Lakshya

    2017-05-01

    This paper generalizes two facts about oriented 3d TFTs to the unoriented case. On one hand, it is known that oriented 3d TFTs having a topological boundary condition admit a state-sum construction known as the Turaev-Viro construction. This is related to the string-net construction of fermionic phases of matter. We show how Turaev-Viro construction can be generalized to unoriented 3d TFTs. On the other hand, it is known that the "fermionic" versions of oriented TFTs, known as Spin-TFTs, can be constructed in terms of "shadow" TFTs which are ordinary oriented TFTs with an anomalous ℤ 2 1-form symmetry. We generalize this correspondence to Pin+-TFTs by showing that they can be constructed in terms of ordinary unoriented TFTs with anomalous ℤ 2 1-form symmetry having a mixed anomaly with time-reversal symmetry. The corresponding Pin+-TFT does not have any anomaly for time-reversal symmetry however and hence it can be unambiguously defined on a non-orientable manifold. In case a Pin+-TFT admits a topological boundary condition, one can combine the above two statements to obtain a Turaev-Viro-like construction of Pin+-TFTs. As an application of these ideas, we construct a large class of Pin+-SPT phases.

  20. Quasi-liquid layer theory based on the bulk first-order phase transition

    SciTech Connect

    Ryzhkin, I. A. Petrenko, V. F.

    2009-01-15

    The theory of the superionic phase transition (bulk first-order transition) proposed in [1] is used to explain the existence of a quasi-liquid layer at an ice surface below its melting point. An analytical expression is derived for the quasi-liquid layer thickness. Numerical estimates are made and compared with experiment. Distinction is made between the present model and other quasi-liquid layer theories.

  1. 3D Numerical Modelling and Finite Strain Analysis of the Lateral Transition between Overthrusting and Folding with Application to the Helvetic Nappe system

    NASA Astrophysics Data System (ADS)

    Spitz, Richard; Schmalholz, Stefan; Kaus, Boris

    2017-04-01

    The Helvetic nappe system in Switzerland is generally described as fold and thrust belt. While the overall geology has been studied in detail, the tectonic development and mechanical interconnection between overthrusting and folding is still not fully understood. One important clue comes from the mechanical stratigraphy and the corresponding lateral transition from overthrusting to folding, which is characteristic for the Helvetic nappe system. We employ a three-dimensional numerical model with linear and non-linear viscous rheology to investigate the control of the lateral variation in the thickness of a weak detachment horizon on the transition from folding to overthrusting during bulk shortening. The lateral variation of the thickness of the detachment horizon mimicks the lateral variation of the pre-Alpine half-graben depth. Our model configuration is based on published work based on 2D numerical simulations and consists of a stiff viscous layer, with a pre-existing weak zone, resting within a weaker viscous matrix. The thickness of the stiff layer HL is constant at 1 km, the detachment horizon thickness HD ranges from 0.2 to 1 km. The reference viscosity ratio μL/μM(for the same strain rate) between the layer and matrix is 100 and both of the units employ a power-law stress exponent of n = 3. We consider two different initial geometries. In the first configuration the detachment horizon thickness is increased linearly throughout the model domain. In the second configuration the increase of detachment horizon thickness is restricted to a certain width in the model domain, creating a flat ramp geometry. Additionally to the geometrical analysis we compute the finite strain and finite stress ellipsoids at any point in the model domain. These ellipsoids help to study the transition zone in detail and to monitor any variations in the local tectonic regime e.g. quantifiying strike-slip components.

  2. Fault linkages and activities in a transition zone of compression to transpression in Hsinchu area, northwestern Taiwan based on 3-D structural geometry

    NASA Astrophysics Data System (ADS)

    Huang, H.; Hu, J.; Huang, S.; Huang, C.

    2010-12-01

    The Taiwan orogenic belt is resulted from the convergence between Philippine Sea plate and Eurasian plate. Serious earthquakes occurred in west and northwest flanks of main mountain belt of the island in 1935 and 1999, caused more than 5000 deaths in total. In addition, Hsinchu Science and Industrial Park (HSIP) located in northwest Taiwan is one of the world's most important areas for semiconductor manufacturing. There are more than 400 technology companies in this park, and accounted for 10% of Taiwan's GDP. Consequently, active Hsincheng and Hsinchu faults in study area become the major threat of the industrial park, thus the understanding of complex subsurface seismogenic structures are crucial issue of earthquake hazard assessment and mitigation in Hsinchu area. Several geological cross sections have been constructed and discussed to suggest possible deep structures of these two major faults in previous study. However, how subsurface fault system and folding intersect still remains unclear and the evolution of fault and fold geometry in Hsinchu area is not fully understood. The main purpose of this study is to clarify the spatial linkage between the major thrust faults, folds, and adjacent transverse structures. In this study, we first construct the NW-SE trending cross-section which is sub-parallel to the regional shortening direction, and then balance this cross section to derive the structure evolution in Hsinchu area. We also incorporate several cross-sections and relocated seismicity to get detail 3D fault geometry for the numerical modeling in order to assess the interseismic strain accumulation and seismic potential based on geodetic measurements.

  3. Temperature dependence of the structure of protein hydration water and the liquid-liquid transition.

    PubMed

    Accordino, S R; Malaspina, D C; Rodriguez Fris, J A; Alarcón, L M; Appignanesi, G A

    2012-03-01

    We study the temperature dependence of the structure and orientation of the first hydration layers of the protein lysozyme and compare it with the situation for a model homogeneous hydrophobic surface, a graphene sheet. We show that in both cases these layers are significantly better structured than bulk water. The geometrical constraint of the interface makes the water molecules adjacent to the surface lose one water-water hydrogen bond and expel the fourth neighbors away from the surface, lowering local density. We show that a decrease in temperature improves the ordering of the hydration water molecules, preserving such a geometrical effect. For the case of graphene, this favors an ice Ih-like local structuring, similar to the water-air interface but in the opposite way along the c axis of the basal plane (while the vicinal water molecules of the air interface orient a hydrogen atom toward the surface, the oxygens of the water molecules close to the graphene plane orient a lone pair in such a direction). In turn, the case of the first hydration layers of the lysozyme molecule is shown to be more complicated, but still displaying signs of both kinds of behavior, together with a tendency of the proximal water molecules to hydrogen bond to the protein both as donors and as acceptors. Additionally, we make evident the existence of signatures of a liquid-liquid transition (Widom line crossing) in different structural parameters at the temperature corresponding to the dynamic transition incorrectly referred to as "the protein glass transition."

  4. Spin liquid state in the 3D frustrated antiferromagnet PbCuTe2O6: NMR and muon spin relaxation studies

    DOE PAGES

    Khuntia, P.; Bert, F.; Mendels, P.; ...

    2016-03-11

    In this study, PbCuTe2O6 is a rare example of a spin liquid candidate featuring a three-dimensional magnetic lattice. Strong geometric frustration arises from the dominant antiferromagnetic interaction that generates a hyperkagome network of Cu2+ ions although additional interactions enhance the magnetic lattice connectivity. Through a combination of magnetization measurements and local probe investigations by NMR and muon spin relaxation down to 20 mK, we provide robust evidence for the absence of magnetic freezing in the ground state. The local spin susceptibility probed by the NMR shift hardly deviates from the macroscopic one down to 1 K pointing to a homogeneousmore » magnetic system with a low defect concentration. The saturation of the NMR shift and the sublinear power law temperature (T) evolution of the 1/T1 NMR relaxation rate at low T point to a nonsinglet ground state favoring a gapless fermionic description of the magnetic excitations. Below 1 K a pronounced slowing down of the spin dynamics is witnessed, which may signal a reconstruction of spinon Fermi surface. Nonetheless, the compound remains in a fluctuating spin liquid state down to the lowest temperature of the present investigation.« less

  5. Spin Liquid State in the 3D Frustrated Antiferromagnet PbCuTe_{2}O_{6}: NMR and Muon Spin Relaxation Studies.

    PubMed

    Khuntia, P; Bert, F; Mendels, P; Koteswararao, B; Mahajan, A V; Baenitz, M; Chou, F C; Baines, C; Amato, A; Furukawa, Y

    2016-03-11

    PbCuTe_{2}O_{6} is a rare example of a spin liquid candidate featuring a three-dimensional magnetic lattice. Strong geometric frustration arises from the dominant antiferromagnetic interaction that generates a hyperkagome network of Cu^{2+} ions although additional interactions enhance the magnetic lattice connectivity. Through a combination of magnetization measurements and local probe investigations by NMR and muon spin relaxation down to 20 mK, we provide robust evidence for the absence of magnetic freezing in the ground state. The local spin susceptibility probed by the NMR shift hardly deviates from the macroscopic one down to 1 K pointing to a homogeneous magnetic system with a low defect concentration. The saturation of the NMR shift and the sublinear power law temperature (T) evolution of the 1/T_{1} NMR relaxation rate at low T point to a nonsinglet ground state favoring a gapless fermionic description of the magnetic excitations. Below 1 K a pronounced slowing down of the spin dynamics is witnessed, which may signal a reconstruction of spinon Fermi surface. Nonetheless, the compound remains in a fluctuating spin liquid state down to the lowest temperature of the present investigation.

  6. Understanding ferromagnetism and optical absorption in 3d transition metal-doped cubic ZrO{sub 2} with the modified Becke-Johnson exchange-correlation functional

    SciTech Connect

    Boujnah, M.; Zaari, H.; El Kenz, A.; Labrim, H.; Benyoussef, A.; Mounkachi, O.

    2014-03-28

    The electronic structure, magnetic, and optical properties in cubic crystalline phase of Zr{sub 1−x}TM{sub x}O{sub 2} (TM = V, Mn, Fe, and Co) at x = 6.25% are studied using density functional theory with the Generalized Gradient Approximation and the modified Becke-Johnson of the exchange-correlation energy and potential. In our calculations, the zirconia is a p-type semiconductor and has a large band gap. We evaluated the possibility of long-range magnetic order for transition metal ions substituting Zr. Our results show that ferromagnetism is the ground state in V, Mn, and Fe-doped ZrO{sub 2} and have a high value of energy in Mn-doped ZrO{sub 2}. However, in Co-doped ZrO{sub 2}, antiferromagnetic ordering is more stable than the ferromagnetic one. The exchange interaction mechanism has been discussed to explain the responsible of this stability. Moreover, it has been found that the V, Mn, and Fe transition metals provide half-metallic properties considered to be the leading cause, responsible for ferromagnetism. Furthermore, the optical absorption spectra in the TM -doped cubic ZrO{sub 2} are investigated.

  7. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

    SciTech Connect

    Xu, Xuefei; Zhang, Wenjing; Tang, Mingsheng; Truhlar, Donald G.

    2015-05-12

    Coupled-cluster (CC) methods have been extensively used as the high-level approach in quantum electronic structure theory to predict various properties of molecules when experimental results are unavailable. It is often assumed that CC methods, if they include at least up to connected-triple-excitation quasiperturbative corrections to a full treatment of single and double excitations (in particular, CCSD(T)), and a very large basis set, are more accurate than Kohn–Sham (KS) density functional theory (DFT). In the present work, we tested and compared the performance of standard CC and KS methods on bond energy calculations of 20 3d transition metal-containing diatomic molecules against the most reliable experimental data available, as collected in a database called 3dMLBE20. It is found that, although the CCSD(T) and higher levels CC methods have mean unsigned deviations from experiment that are smaller than most exchange-correlation functionals for metal–ligand bond energies of transition metals, the improvement is less than one standard deviation of the mean unsigned deviation. Furthermore, on average, almost half of the 42 exchange-correlation functionals that we tested are closer to experiment than CCSD(T) with the same extended basis set for the same molecule. The results show that, when both relativistic and core–valence correlation effects are considered, even the very high-level (expensive) CC method with single, double, triple, and perturbative quadruple cluster operators, namely, CCSDT(2)Q, averaged over 20 bond energies, gives a mean unsigned deviation (MUD(20) = 4.7 kcal/mol when one correlates only valence, 3p, and 3s electrons of transition metals and only valence electrons of ligands, or 4.6 kcal/mol when one correlates all core electrons except for 1s shells of transition metals, S, and Cl); and that is similar to some good xc functionals (e.g., B97-1 (MUD(20) = 4.5 kcal/mol) and PW6B95 (MUD(20) = 4.9 kcal/mol)) when the same basis set is used

  8. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

    PubMed

    Xu, Xuefei; Zhang, Wenjing; Tang, Mingsheng; Truhlar, Donald G

    2015-05-12

    Coupled-cluster (CC) methods have been extensively used as the high-level approach in quantum electronic structure theory to predict various properties of molecules when experimental results are unavailable. It is often assumed that CC methods, if they include at least up to connected-triple-excitation quasiperturbative corrections to a full treatment of single and double excitations (in particular, CCSD(T)), and a very large basis set, are more accurate than Kohn-Sham (KS) density functional theory (DFT). In the present work, we tested and compared the performance of standard CC and KS methods on bond energy calculations of 20 3d transition metal-containing diatomic molecules against the most reliable experimental data available, as collected in a database called 3dMLBE20. It is found that, although the CCSD(T) and higher levels CC methods have mean unsigned deviations from experiment that are smaller than most exchange-correlation functionals for metal-ligand bond energies of transition metals, the improvement is less than one standard deviation of the mean unsigned deviation. Furthermore, on average, almost half of the 42 exchange-correlation functionals that we tested are closer to experiment than CCSD(T) with the same extended basis set for the same molecule. The results show that, when both relativistic and core-valence correlation effects are considered, even the very high-level (expensive) CC method with single, double, triple, and perturbative quadruple cluster operators, namely, CCSDT(2)Q, averaged over 20 bond energies, gives a mean unsigned deviation (MUD(20) = 4.7 kcal/mol when one correlates only valence, 3p, and 3s electrons of transition metals and only valence electrons of ligands, or 4.6 kcal/mol when one correlates all core electrons except for 1s shells of transition metals, S, and Cl); and that is similar to some good xc functionals (e.g., B97-1 (MUD(20) = 4.5 kcal/mol) and PW6B95 (MUD(20) = 4.9 kcal/mol)) when the same basis set is used. We

  9. 3D Architecture of Ultra-Distal Magma-Poor Rifted Margins: the Example of the Fossil Err and Platta Ocean Continent Transition Exposed in the Central Alps in SE Switzerland.

    NASA Astrophysics Data System (ADS)

    Epin, M. E.; Manatschal, G.; Amann, M.; Walter, R.; Lescanne, M.

    2016-12-01

    Despite the fact that many studies have investigated magma-poor rifted margins, there are still numerous questions concerning the 3D architecture of the Ocean-Continent Transitions (OCT) and the tectono- magmatic processes related to lithospheric breakup. Indeed, it has been observed that the top basement morphology of OCT's at magma-poor rifted margins is heavily structured and complex. The aim of this study is to describe the 3D top basement morphology of OCT's and to define the processes and timing of their formation. To do this, we focused on field observations in the Err-Platta nappes (SE Switzerland) which expose over about 300 km² little overprinted remnants of the fossil Jurassic OCT of the Alpine Tethys. First results of the study show spectacularly exposed structures of the OCT, highlighting the important 3D architecture of the hyperextended crustal and exhumed mantle domains. Key structures are a set of fossil detachment systems showing a complex polyphase tectono-magmatic evolution with: 1) strike and dip variations of detachment systems in the hyperextended crust controlled by inherited structures, 2) the 3D architecture of an exhumed mantle core complex, and 3) the sedimentary and magmatic record associated to these structures. The overall observations provide important information on the temporal evolution and spatial organization of the structural and magmatic systems in ultra-distal magma-poor rifted margins. These systems are at the origin of the creation of the ultra-distal parts of rifted margins and are important for the understanding of the processes controlling lithospheric breakup and creation of a new plate boundary. In this context, our field observations can help to better understand the tectono-magmatic processes at not yet drilled ultra-distal magma-poor rifted margins.

  10. Relation between the Widom line and the dynamic crossover in systems with a liquid-liquid phase transition.

    PubMed

    Xu, Limei; Kumar, Pradeep; Buldyrev, S V; Chen, S-H; Poole, P H; Sciortino, F; Stanley, H E

    2005-11-15

    We investigate, for two water models displaying a liquid-liquid critical point, the relation between changes in dynamic and thermodynamic anomalies arising from the presence of the liquid-liquid critical point. We find a correlation between the dynamic crossover and the locus of specific heat maxima C(P)(max) ("Widom line") emanating from the critical point. Our findings are consistent with a possible relation between the previously hypothesized liquid-liquid phase transition and the transition in the dynamics recently observed in neutron scattering experiments on confined water. More generally, we argue that this connection between C(P)(max) and dynamic crossover is not limited to the case of water, a hydrogen bond network-forming liquid, but is a more general feature of crossing the Widom line. Specifically, we also study the Jagla potential, a spherically symmetric two-scale potential known to possess a liquid-liquid critical point, in which the competition between two liquid structures is generated by repulsive and attractive ramp interactions.

  11. Layer thinning transition in an achiral four-ring hockey stick shaped liquid crystal

    NASA Astrophysics Data System (ADS)

    Paul, Manoj Kr.; Nath, Rahul K.; Moths, Brian; Pan, LiDong; Wang, Shun; Deb, Rajdeep; Shen, Yongqiang; Rao, Nandiraju V. S.; Huang, C. C.

    2012-12-01

    Depolarized reflected light microscopy and high resolution optical reflectivity measurements have been conducted on free-standing films of an achiral four-ring hockey stick shaped liquid crystal exhibiting SmA-B2-SmX* transition sequence. A layer thinning transition above the bulk isotropic-SmA phase transition has been observed. This behaviour was highly irreproducible, indicating an irregular layer thinning transition. From optical reflectivity data, both thickness of the free-standing films and the smectic interlayer spacing were determined. This is the first report of the layer thinning transition in a hockey stick shaped liquid crystal.

  12. Tuning the Liquid-Liquid Transition by Modulating the Hydrogen-Bond Angular Flexibility in a Model for Water

    NASA Astrophysics Data System (ADS)

    Smallenburg, Frank; Sciortino, Francesco

    2015-07-01

    We propose a simple extension of the well known ST2 model for water [F. H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974)] that allows for a continuous modification of the hydrogen-bond angular flexibility. We show that the bond flexibility affects the relative thermodynamic stability of the liquid and of the hexagonal (or cubic) ice. On increasing the flexibility, the liquid-liquid critical point, which in the original ST2 model is located in the no-man's land (i.e., the region where ice is the thermodynamically stable phase) progressively moves to a temperature where the liquid is more stable than ice. Our study definitively proves that the liquid-liquid transition in the ST2 model is a genuine phenomenon, of high relevance in all tetrahedral network-forming liquids, including water.

  13. Cryogenic 3D printing for tissue engineering.

    PubMed

    Adamkiewicz, Michal; Rubinsky, Boris

    2015-12-01

    We describe a new cryogenic 3D printing technology for freezing hydrogels, with a potential impact to tissue engineering. We show that complex frozen hydrogel structures can be generated when the 3D object is printed immersed in a liquid coolant (liquid nitrogen), whose upper surface is maintained at the same level as the highest deposited layer of the object. This novel approach ensures that the process of freezing is controlled precisely, and that already printed frozen layers remain at a constant temperature. We describe the device and present results which illustrate the potential of the new technology.

  14. Multiple Ordering Transitions in a Liquid Stabilized by Low Symmetry Structures

    NASA Astrophysics Data System (ADS)

    Ronceray, Pierre; Harrowell, Peter

    2014-01-01

    We present a numerical study of a lattice model of a liquid characterized by a low-symmetry favored local structure. We find that the freezing point is depressed far enough to reveal an exotic liquid-liquid transition characterized by the appearance of an extended chirality, prior to freezing. The ordered liquid can be readily supercooled to zero temperature, as the combination of critical slowing down and competing crystal polymorphs results in a dramatically slow crystallization process. These results provide an explicit scenario by which the ordering of a liquid can proceed via an intermediate liquid-liquid transition, a scenario that may prove helpful in the analysis of low temperature liquids interacting by more realistic interactions.

  15. Multiple ordering transitions in a liquid stabilized by low symmetry structures.

    PubMed

    Ronceray, Pierre; Harrowell, Peter

    2014-01-10

    We present a numerical study of a lattice model of a liquid characterized by a low-symmetry favored local structure. We find that the freezing point is depressed far enough to reveal an exotic liquid-liquid transition characterized by the appearance of an extended chirality, prior to freezing. The ordered liquid can be readily supercooled to zero temperature, as the combination of critical slowing down and competing crystal polymorphs results in a dramatically slow crystallization process. These results provide an explicit scenario by which the ordering of a liquid can proceed via an intermediate liquid-liquid transition, a scenario that may prove helpful in the analysis of low temperature liquids interacting by more realistic interactions.

  16. Flowing Foam: T1 events and solid-liquid transitions.

    NASA Astrophysics Data System (ADS)

    Dennin, Michael

    2005-11-01

    Flowing aqueous foam is found in many applications ranging from oil recovery, to fire fighting, to spreading shaving cream. Aqueous foam consists of gas bubbles with liquid walls. One of the striking features of foam is that despite being composed entirely of fluids, its mechanical properties are either those of a solid (elastic response) or fluid (viscous flow), depending on the nature of the applied stress and strains. We study the transition between these two regimes using a model foam system: bubble rafts. Bubble rafts are a single layer of bubbles floating on the air-water surface. This allows us to track the motion of all the bubbles during flow. In this talk, we will present two main results. First, we will discuss the observation of the coexistence between a solid-like and fluid-like state during flow. Second, we will discuss the role played by nonlinear, topological rearrangements, known as T1 events, in determining the mechanical response of the system.

  17. Combustion characteristics in the transition region of liquid fuel sprays

    NASA Technical Reports Server (NTRS)

    Cernansky, N. P.; Namer, I.; Tidona, R. J.

    1986-01-01

    A number of important effects have been observed in the droplet size transition region in spray combustion systems. In this region, where the mechanism of flame propagation is transformed from diffusive to premixed dominated combustion, the following effects have been observed: (1) maxima in burning velocity; (2) extension of flammability limits; (3) minima in ignition energy; and (4) minima in NOx formation. A monodisperse aerosol generator has been used to form and deliver a well controlled liquid fuel spray to the combustion test section where measurements of ignition energy have been made. The ignition studies were performed on monodisperse n-heptane sprays at atmospheric pressure over a range of equivalence ratios and droplet diameters. A capacitive discharge spark ignition system was used as the ignition source, providing independent control of spark energy and duration. Preliminary measurements were made to optimize spark duration and spark gap, optimum conditions being those at which the maximum frequency or probability of ignition was observed. Using the optimum electrode spacing and spark duration, the frequency of ignition was determined as a function of spark energy for three overall equivalence ratios (0.6, 0.8, and 1.0) and for initial droplet diameters of 25, 40, 50, 60, and 70 micro m.

  18. Recent developments in DFD (depth-fused 3D) display and arc 3D display

    NASA Astrophysics Data System (ADS)

    Suyama, Shiro; Yamamoto, Hirotsugu

    2015-05-01

    We will report our recent developments in DFD (Depth-fused 3D) display and arc 3D display, both of which have smooth movement parallax. Firstly, fatigueless DFD display, composed of only two layered displays with a gap, has continuous perceived depth by changing luminance ratio between two images. Two new methods, called "Edge-based DFD display" and "Deep DFD display", have been proposed in order to solve two severe problems of viewing angle and perceived depth limitations. Edge-based DFD display, layered by original 2D image and its edge part with a gap, can expand the DFD viewing angle limitation both in 2D and 3D perception. Deep DFD display can enlarge the DFD image depth by modulating spatial frequencies of front and rear images. Secondly, Arc 3D display can provide floating 3D images behind or in front of the display by illuminating many arc-shaped directional scattering sources, for example, arcshaped scratches on a flat board. Curved Arc 3D display, composed of many directional scattering sources on a curved surface, can provide a peculiar 3D image, for example, a floating image in the cylindrical bottle. The new active device has been proposed for switching arc 3D images by using the tips of dual-frequency liquid-crystal prisms as directional scattering sources. Directional scattering can be switched on/off by changing liquid-crystal refractive index, resulting in switching of arc 3D image.

  19. 3D Audio System

    NASA Technical Reports Server (NTRS)

    1992-01-01

    Ames Research Center research into virtual reality led to the development of the Convolvotron, a high speed digital audio processing system that delivers three-dimensional sound over headphones. It consists of a two-card set designed for use with a personal computer. The Convolvotron's primary application is presentation of 3D audio signals over headphones. Four independent sound sources are filtered with large time-varying filters that compensate for motion. The perceived location of the sound remains constant. Possible applications are in air traffic control towers or airplane cockpits, hearing and perception research and virtual reality development.

  20. Twin Peaks - 3D

    NASA Technical Reports Server (NTRS)

    1997-01-01

    The two hills in the distance, approximately one to two kilometers away, have been dubbed the 'Twin Peaks' and are of great interest to Pathfinder scientists as objects of future study. 3D glasses are necessary to identify surface detail. The white areas on the left hill, called the 'Ski Run' by scientists, may have been formed by hydrologic processes.

    The IMP is a stereo imaging system with color capability provided by 24 selectable filters -- twelve filters per 'eye.

    Click below to see the left and right views individually. [figure removed for brevity, see original site] Left [figure removed for brevity, see original site] Right

  1. 3D and beyond

    NASA Astrophysics Data System (ADS)

    Fung, Y. C.

    1995-05-01

    This conference on physiology and function covers a wide range of subjects, including the vasculature and blood flow, the flow of gas, water, and blood in the lung, the neurological structure and function, the modeling, and the motion and mechanics of organs. Many technologies are discussed. I believe that the list would include a robotic photographer, to hold the optical equipment in a precisely controlled way to obtain the images for the user. Why are 3D images needed? They are to achieve certain objectives through measurements of some objects. For example, in order to improve performance in sports or beauty of a person, we measure the form, dimensions, appearance, and movements.

  2. Disorder-driven phase transition in La{sub 0.37}D{sub 0.30}Ca{sub 0.33}MnO{sub 3} (D = Bi, Sm) manganites

    SciTech Connect

    Ade, Ramesh; Singh, R.

    2015-08-15

    In the present work we report the structural, electron spin resonance (ESR) and magnetic properties of La{sub 0.37}D{sub 0.30}Ca{sub 0.33}MnO{sub 3} (D = Bi, Sm) manganites synthesized by sol-gel method. The critical behavior at the critical point, where the system undergoes phase transition from paramagnetic (PM) to ferromagnetic (FM) state, is investigated by using modified-Arrott plots, Kouvel-Fisher method and critical isotherm analysis. Both the samples show second-order phase transition near the critical point. The decrease in magnetization (M), Curie temperature (T{sub C}), evolution of spin or cluster glass behavior and the nature of second-order phase transition compared to the first-order transition reported in the literature for La{sub 0.67}Ca{sub 0.33}MnO{sub 3} are ascribed to disorder caused by the size mismatch of the A-site cations with Bi and Sm doping at La-site.

  3. Inhibitory effect of quercetin on epithelial to mesenchymal transition in SK-MEL-28 human melanoma cells defined by in vitro analysis on 3D collagen gels

    PubMed Central

    Patel, Dhairya H; Sharma, Neeti

    2016-01-01

    Considering the emerging concept of complementary and alternative medicine under the paucity of effective treatment for melanoma, we aimed to understand the effect of quercetin (Qu) on collagen I-induced epithelial–mesenchymal transition (EMT) in melanoma cells. To investigate the effect of Qu in melanoma cells, we used multiple methods, including real-time reverse transcription polymerase chain reaction, migration assay, and wound healing assay. We found that EMT was altered by Qu in melanoma cells. Qu-treated cells exhibited decreased migration and invasion activities. Mechanistically, a high expression of epithelial markers and a decrease in the expression of mesenchymal markers were found to be associated with reversal of EMT in melanoma cells. Time-dependent apoptosis was observed in Qu-treated melanoma cells, which was further confirmed by the upregulation in the protein levels of Caspase 3, a proapoptotic marker. Thus, our findings suggest Qu as a promising dietary compound under the new complementary and alternative medicine category of therapeutic drugs in the chemoprevention of melanoma. PMID:27799792

  4. Strong magnetoelastic coupling at the transition from harmonic to anharmonic order in NaFe(WO 4)2 with 3 d5 configuration

    NASA Astrophysics Data System (ADS)

    Holbein, S.; Ackermann, M.; Chapon, L.; Steffens, P.; Gukasov, A.; Sazonov, A.; Breunig, O.; Sanders, Y.; Becker, P.; Bohatý, L.; Lorenz, T.; Braden, M.

    2016-09-01

    The crystal structure of the double tungstate NaFe (WO4)2 arises from that of the spin-driven multiferroic MnWO4 by inserting nonmagnetic Na layers. NaFe (WO4)2 exhibits a three-dimensional incommensurate spin-spiral structure at low temperature and zero magnetic field, which, however, competes with commensurate order induced by magnetic field. The incommensurate zero-field phase corresponds to the condensation of a single irreducible representation but it does not imply ferroelectric polarization because spirals with opposite chirality coexist. Sizable anharmonic modulations emerge in this incommensurate structure, which are accompanied by large magnetoelastic anomalies, while the onset of the harmonic order is invisible in the thermal-expansion coefficient. In magnetic fields applied along the monoclinic axis, we observe a first-order transition to a commensurate structure that again is accompanied by large magnetoelastic effects. The large magnetoelastic coupling, a reduction of the b lattice parameter, is thus associated only with the commensurate order. Upon releasing the field at low temperature, the magnetic order transforms to another commensurate structure that considerably differs from the incommensurate low-temperature phase emerging upon zero-field cooling. The latter phase, which exhibits a reduced ordered moment, seems to be metastable.

  5. The Heat Shock Transcription Factor HSF1 Induces Ovarian Cancer Epithelial-Mesenchymal Transition in a 3D Spheroid Growth Model

    PubMed Central

    Aoisa, Candice; Menzie, Christopher J.; Ubaldini, Ashley

    2016-01-01

    Ovarian cancer is the most lethal gynecological cancer, with over 200,000 women diagnosed each year and over half of those cases leading to death. The proteotoxic stress-responsive transcription factor HSF1 is frequently overexpressed in a variety of cancers and is vital to cellular proliferation and invasion in some cancers. Upon analysis of various patient data sets, we find that HSF1 is frequently overexpressed in ovarian tumor samples. In order to determine the role of HSF1 in ovarian cancer, inducible HSF1 knockdown cell lines were created. Knockdown of HSF1 in SKOV3 and HEY ovarian cancer cell lines attenuates the epithelial-to-mesenchymal transition (EMT) in cells treated with TGFβ, as determined by western blot and quantitative RT-PCR analysis of multiple EMT markers. To further explore the role of HSF1 in ovarian cancer EMT, we cultured multicellular spheroids in a non-adherent environment to simulate early avascular tumors. In the spheroid model, cells more readily undergo EMT; however, EMT inhibition by HSF1 becomes more pronounced in the spheroid model. These findings suggest that HSF1 is important in the ovarian cancer TGFβ response and in EMT. PMID:27997575

  6. Growth-dissolution-regrowth transitions of Fe3O4 nanoparticles as building blocks for 3D magnetic nanoparticle clusters under hydrothermal conditions.

    PubMed

    Lin, Mouhong; Huang, Haoliang; Liu, Zuotao; Liu, Yingju; Ge, Junbin; Fang, Yueping

    2013-12-10

    Magnetic nanoparticle clusters (MNCs) are a class of secondary structural materials that comprise chemically defined nanoparticles assembled into clusters of defined size. Herein, MNCs are fabricated through a one-pot solvothermal reaction featuring self-limiting assembly of building blocks and the controlled reorganization process. Such growth-dissolution-regrowth fabrication mechanism overcomes some limitations of conventional solvothermal fabrication methods with regard to restricted available feature size and structural complexity, which can be extended to other oxides (as long as one can be chelated by EDTA-2Na). Based on this method, the nanoparticle size of MNCs is tuned between 6.8 and 31.2 nm at a fixed cluster diameter of 120 nm, wherein the critical size for superparamagnetic-ferromagnetic transition is estimated from 13.5 to 15.7 nm. Control over the nature and secondary structure of MNCs gives an excellent model system to understand the nanoparticle size-depende