WorldWideScience

Sample records for crystallization activation energies

  1. Effect TiO2 of Made of Ash Fly on Crystallization Activation Energy and Index

    Directory of Open Access Journals (Sweden)

    Li Feng

    2015-01-01

    Full Text Available In this work, CAS system glass-ceramics with different components were prepared by a high temperature melting method. The high alumina fly ash and quartz sand were used as the main raw materials in Inner Mongolia where they were very rich and cheap. The nucleation agent was TiO2. According to the thermodynamics calculation, the reaction trend of the new phase transformation was compared. The nucleation and crystal growth rate were analyzed based on the point of dynamics. The activation energy and crystallization index were calculated by making use of an equation. With increasing the content of TiO2, the activation energy and index of crystallization of glass ceramics firstly increased to the maximum 1.95, then deceased. The content of TiO2 had an optimal value of about 8%. Under this condition, the activation energy of crystallization reached to the minimum 225.87 KJ/mol. and the crystals precipitated more easily.

  2. Crystal Electrostatic Energy

    CERN Document Server

    Ivanchin, Alexander

    2010-01-01

    It has been shown that to calculate the parameters of the electrostatic field of the ion crystal lattice it sufficient to take into account ions located at a distance of 1-2 lattice spacings. More distant ions make insignificant contribution. As a result, the electrostatic energy of the ion lattice in the alkaline halide crystal produced by both positive and negative ions is in good agreement with experiment when the melting temperature and the shear modulus are calculated. For fcc and bcc metals the ion lattice electrostatic energy is not sufficient to obtain the observed values of these parameters. It is possible to resolve the contradiction if one assumes that the electron density is strongly localized and has a crystal structure described by the lattice delta - function. As a result, positive charges alternate with negative ones as in the alkaline halide crystal. Such delta-like localization of the electron density is known as a model of nearly free electrons.

  3. Surface energies of elemental crystals

    Science.gov (United States)

    Tran, Richard; Xu, Zihan; Radhakrishnan, Balachandran; Winston, Donald; Sun, Wenhao; Persson, Kristin A.; Ong, Shyue Ping

    2016-09-01

    The surface energy is a fundamental property of the different facets of a crystal that is crucial to the understanding of various phenomena like surface segregation, roughening, catalytic activity, and the crystal’s equilibrium shape. Such surface phenomena are especially important at the nanoscale, where the large surface area to volume ratios lead to properties that are significantly different from the bulk. In this work, we present the largest database of calculated surface energies for elemental crystals to date. This database contains the surface energies of more than 100 polymorphs of about 70 elements, up to a maximum Miller index of two and three for non-cubic and cubic crystals, respectively. Well-known reconstruction schemes are also accounted for. The database is systematically improvable and has been rigorously validated against previous experimental and computational data where available. We will describe the methodology used in constructing the database, and how it can be accessed for further studies and design of materials.

  4. Effect of heating rate and kinetic model selection on activation energy of nonisothermal crystallization of amorphous felodipine.

    Science.gov (United States)

    Chattoraj, Sayantan; Bhugra, Chandan; Li, Zheng Jane; Sun, Changquan Calvin

    2014-12-01

    The nonisothermal crystallization kinetics of amorphous materials is routinely analyzed by statistically fitting the crystallization data to kinetic models. In this work, we systematically evaluate how the model-dependent crystallization kinetics is impacted by variations in the heating rate and the selection of the kinetic model, two key factors that can lead to significant differences in the crystallization activation energy (Ea ) of an amorphous material. Using amorphous felodipine, we show that the Ea decreases with increase in the heating rate, irrespective of the kinetic model evaluated in this work. The model that best describes the crystallization phenomenon cannot be identified readily through the statistical fitting approach because several kinetic models yield comparable R(2) . Here, we propose an alternate paired model-fitting model-free (PMFMF) approach for identifying the most suitable kinetic model, where Ea obtained from model-dependent kinetics is compared with those obtained from model-free kinetics. The most suitable kinetic model is identified as the one that yields Ea values comparable with the model-free kinetics. Through this PMFMF approach, nucleation and growth is identified as the main mechanism that controls the crystallization kinetics of felodipine. Using this PMFMF approach, we further demonstrate that crystallization mechanism from amorphous phase varies with heating rate. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

  5. Active Photonic Crystal Waveguides

    DEFF Research Database (Denmark)

    Ek, Sara

    This thesis deals with the fabrication and characterization of active photonic crystal waveguides, realized in III-V semiconductor material with embedded active layers. The platform offering active photonic crystal waveguides has many potential applications. One of these is a compact photonic...... crystal semiconductor optical amplier. As a step towards such a component, photonic crystal waveguides with a single quantum well, 10 quantum wells and three layers of quantum dots are fabricated and characterized. An experimental study of the amplied spontaneous emission and a implied transmission...... are presented in this thesis. A variation of photonic crystal design parameters are used leading to a spectral shift of the dispersion, it is veried that the observed effects shift accordingly. An enhancement of the amplified spontaneous emission was observed close to the band edge, where light is slowed down...

  6. Investigation of primary nucleation phenomena of acetylsalicylic acid crystals induced by ultrasonic irradiation—ultrasonic energy needed to activate primary nucleation

    Science.gov (United States)

    Miyasaka, Etsuko; Ebihara, Satomi; Hirasawa, Izumi

    2006-09-01

    The purpose of our study is to clarify ultrasonic primary nucleation phenomena for controlling final product size by adjusting the number of primary nuclei. In our previous study, the effect of ultrasonic irradiation on the number of nuclei was investigated under the same supersaturated condition, as a result two novel phenomena were observed. First, there is a region where ultrasonic irradiation inhibits primary nucleation. Second, a specific amount of energy is needed to activate primary nucleation. From this result, it was expected that the ultrasonic energy needed to activate primary nucleation has a certain relationship to the energy necessary to form a stable nucleus. Therefore, we investigated the following: whether ultrasonic irradiation inhibits and activates primary nucleation at various degrees of supersaturation, whether final crystal size relates to the number of nuclei, and whether the ultrasonic energy needed to activate primary nucleation relates to the energy necessary to form a stable nucleus. First, we found that ultrasonic irradiation inhibits and activates primary nucleation at various supersaturated degrees. Second, we found that final crystal size increases or decreases depending on the number of nuclei. Therefore, it was indicated that ultrasonic energy could yield the desired crystal size by inducing suitable nucleation. Third, we found that the ultrasonic energy needed to activate primary nucleation decreases with a decrease in the energy necessary to form a stable nucleus. From this, we can propose criteria for determining the effect of ultrasonic irradiation on primary nucleation by showing diagrams correlating Δ Gcrit with Ecrit.

  7. Estimating the activation energy of the displacement of Mg atoms in the channels of B25C4Mg1.42 crystals

    Science.gov (United States)

    Konovalikhin, S. V.; Ponomarev, V. I.

    2016-10-01

    The activation energy of displacement of Mg atoms through channels of B25C4Mg1.42 crystals is estimated using quantum chemical calculations (DFT (B3LYP potential), RHF, and UHF methods, 3-21G basis set) of the element of the structure modeling the channel and location of Mg atoms in it. The changes in the activation energy at the replacement of Mg atoms by Na and Li atoms were estimated. The greatest decreasing in the activation energy was detected for Li atoms. The obtained results can be regarded as a theoretical background for development of conducting systems based on B25C4Mg1.42 crystals.

  8. Stacking fault energy in some single crystals

    Institute of Scientific and Technical Information of China (English)

    Aditya M.Vora

    2012-01-01

    The stacking fault energy of single crystals has been reported using the peak shift method.Presently studied all single crystals are grown by using a direct vapor transport (DVT) technique in the laboratory.The structural characterizations of these crystals are made by XRD.Considerable variations are shown in deformation (α) and growth (β) probabilities in single crystals due to off-stoichiometry,which possesses the stacking fault in the single crystal.

  9. Crystal Collimation with protons at injection energy

    CERN Document Server

    Rossi, Roberto; Masi, Alessandro; Mirarchi, Daniele; Montesano, Simone; Redaelli, Stefano; Valentino, Gianluca; Scandale, Walter; CERN. Geneva. ATS Department

    2015-01-01

    During this MD, performed on August 30th, 2015, bent silicon crystals were tested with protons beams for a possible usage of crystal-assisted collimation. Tests were performed at injection energy, using both horizontal and vertical crystals, providing a crucial test of the hardware for precise crystal angle adjustments (goniometers). Proton channeling was observed for the first time with LHC beams and the channeled beams were probed with scans performed with secondary collimators. Measurements of cleaning efficiency of a crystal-based collimation system were also performed.

  10. Multiphased (NaCl){sub x}(KCl){sub y-x}(KBr){sub 1-y} single crystals: ac conductivity activation energy versus bulk properties

    Energy Technology Data Exchange (ETDEWEB)

    Katsika-Tsigourakou, Vassiliki, E-mail: vkatsik@phys.uoa.g [Department of Solid State Physics, Faculty of Physics, University of Athens, Panepistimiopolis, 157 84 Zografos (Greece)

    2009-11-01

    The ac electrical measurements have been just reported for alkali halide mixed crystals that were melt grown from NaCl, KCl and KBr starting materials. They showed a nonlinear variation of all the electrical parameters with the bulk composition. In this short paper, we show that these mixed systems, depending on their major constituent, are classified into three categories in each of which, the activation energy for the ac conductivity increases linearly with BOMEGA, where B is the isothermal bulk modulus and OMEGA the mean volume per atom. In addition, the resulting three straight lines are formed to have almost the same slope.

  11. Crystal collimator systems for high energy frontier

    Science.gov (United States)

    Sytov, A. I.; Tikhomirov, V. V.; Lobko, A. S.

    2017-07-01

    Crystalline collimators can potentially considerably improve the cleaning performance of the presently used collimator systems using amorphous collimators. A crystal-based collimation scheme which relies on the channeling particle deflection in bent crystals has been proposed and extensively studied both theoretically and experimentally. However, since the efficiency of particle capture into the channeling regime does not exceed ninety percent, this collimation scheme partly suffers from the same leakage problems as the schemes using amorphous collimators. To improve further the cleaning efficiency of the crystal-based collimation system to meet the requirements of the FCC, we suggest here a double crystal-based collimation scheme, to which the second crystal is introduced to enhance the deflection of the particles escaping the capture to the channeling regime in its first crystal. The application of the effect of multiple volume reflection in one bent crystal and of the same in a sequence of crystals is simulated and compared for different crystal numbers and materials at the energy of 50 TeV. To enhance also the efficiency of use of the first crystal of the suggested double crystal-based scheme, we propose: the method of increase of the probability of particle capture into the channeling regime at the first crystal passage by means of fabrication of a crystal cut and the method of the amplification of nonchanneled particle deflection through the multiple volume reflection in one bent crystal, accompanying the particle channeling by a skew plane. We simulate both of these methods for the 50 TeV FCC energy.

  12. Activation Energy

    Science.gov (United States)

    Gadeken, Owen

    2002-01-01

    Teaming is so common in today's project management environment that most of us assume it comes naturally. We further assume that when presented with meaningful and challenging work, project teams will naturally engage in productive activity to complete their tasks. This assumption is expressed in the simple (but false) equation: Team + Work = Teamwork. Although this equation appears simple and straightforward, it is far from true for most project organizations whose reality is a complex web of institutional norms based on individual achievement and rewards. This is illustrated by the very first successful team experience from my early Air Force career. As a young lieutenant, I was sent to Squadron Officer School, which was the first in the series of Air Force professional military education courses I was required to complete during my career. We were immediately formed into teams of twelve officers. Much of the course featured competition between these teams. As the most junior member of my team, I quickly observed the tremendous pressure to show individual leadership capability. At one point early in the course, almost everyone in our group was vying to become the team leader. This conflict was so intense that it caused us to fail miserably in our first outdoor team building exercise. We spent so much time fighting over leadership that we were unable to complete any of the events on the outdoor obstacle course. This complete lack of success was so disheartening to me that I gave our team little hope for future success. What followed was a very intense period of bickering, conflict, and even shouting matches as our dysfunctional team tried to cope with our early failures and find some way to succeed. British physician and researcher Wilfred Bion (Experiences in Groups, 1961) discovered that there are powerful psychological forces inherent in all groups that divert from accomplishing their primary tasks. To overcome these restraining forces and use the potential

  13. Crystal activation experiment MA-151

    Science.gov (United States)

    Trombka, J. I.; Eller, E. L.; Schmadebeck, R. L.; Dyer, C. S.; Reedy, R. C.; Barr, D. W.; Gilmore, J. S.; Prestwood, R. J.; Bayhurst, B. P.; Perry, D. G.

    1976-01-01

    The crystal activation experiment consisted of two sample packages that were flown in the command module and returned to earth for analysis of the radioactivity induced in them during the flight. The objective of the experiment was to define the background caused by detector activation that interferes when gamma radiation is measured in the 0.02- to 10-megaelectronvolt range from earth orbit. Preliminary results show that the activation of the NaI(Tl) crystal was a factor of 3 below that from a similar measurement on Apollo 17. The identification of certain species and the level of activation observed show an important contribution from the interactions of thermal and energetic neutrons produced as secondaries in the spacecraft. That the activation was reduced by only a factor of 3 compared with the Apollo 17 experiment, despite the geomagnetically shielded orbit, possibly indicates more efficient secondary neutron production by the more energetic cosmic rays.

  14. Perspectives in active liquid crystals.

    Science.gov (United States)

    Majumdar, Apala; Cristina, Marchetti M; Virga, Epifanio G

    2014-11-28

    Active soft matter is a young, growing field, with potential applications to a wide variety of systems. This Theme Issue explores this emerging new field by highlighting active liquid crystals. The collected contributions bridge theory to experiment, mathematical theories of passive and active nematics, spontaneous flows to defect dynamics, microscopic to continuum levels of description, spontaneous activity to biological activation. While the perspectives offered here only span a small part of this rapidly evolving field, we trust that they might provide the interested reader with a taste for this new class of non-equilibrium systems and their rich behaviour.

  15. Energy flow in photonic crystal waveguides

    DEFF Research Database (Denmark)

    Søndergaard, Thomas; Dridi, Kim

    2000-01-01

    Theoretical and numerical investigations of energy flow in photonic crystal waveguides made of line defects and branching points are presented. It is shown that vortices of energy flow may occur, and the net energy flow along: the line defect is described via the effective propagation velocity....... Single-mode and multimode operations are studied, and dispersion relations are computed for different waveguide widths. Both strong positive, strong negative, and zero dispersion an possible. It is shown that geometric parameters such as the nature of the lattice, the line defect orientation, the defect...... width, and the branching-point geometry have a significant influence on the electrodynamics. These are important issues for the fabrication of photonic crystal structures....

  16. Vibrational energy transfer in shocked molecular crystals.

    Science.gov (United States)

    Hooper, Joe

    2010-01-07

    We consider the process of establishing thermal equilibrium behind an ideal shock front in molecular crystals and its possible role in initiating chemical reaction at high shock pressures. A new theory of equilibration via multiphonon energy transfer is developed to treat the scattering of shock-induced phonons into internal molecular vibrations. Simple analytic forms are derived for the change in this energy transfer at different Hugoniot end states following shock compression. The total time required for thermal equilibration is found to be an order of magnitude or faster than proposed in previous work; in materials representative of explosive molecular crystals, equilibration is predicted to occur within a few picoseconds following the passage of an ideal shock wave. Recent molecular dynamics calculations are consistent with these time scales. The possibility of defect-induced temperature localization due purely to nonequilibrium phonon processes is studied by means of a simple model of the strain field around an inhomogeneity. The specific case of immobile straight dislocations is studied, and a region of enhanced energy transfer on the order of 5 nm is found. Due to the rapid establishment of thermal equilibrium, these regions are unrelated to the shock sensitivity of a material but may allow temperature localization at high shock pressures. Results also suggest that if any decomposition due to molecular collisions is occurring within the shock front itself, these collisions are not enhanced by any nonequilibrium thermal state.

  17. Tailoring quantum structures for active photonic crystals

    DEFF Research Database (Denmark)

    Kuznetsova, Nadezda

    This work is dedicated to the tailoring of quantum structures, with particular attention to the integration of selective area grown (SAG) active material into photonic crystal (PhC) slabs. The platform based on active PhC is vital to the realization of highly efficient elements with low energy...... consumption for on-chip and chip-to-chip optical communication. In order to develop metal-organic vapor phase epitaxial selective area etching and growth, a mask was fabricated in the HSQ e-beam resist including optimization of exposure and development conditions. By use of CBr4 as an etchant, in situ etching...... area and between the structures oriented along the [0-1-1] and [0-11] directions. Strong wavelength dependence with variations of the mask width of a few μm and opening sizes of hundreds of nanometers was observed. Incorporation of an active medium into PhC structures has showed promising results...

  18. Adsorption phenomena and anchoring energy in nematic liquid crystals

    CERN Document Server

    Barbero, Giovanni

    2005-01-01

    Despite the large quantity of phenomenological information concerning the bulk properties of nematic phase liquid crystals, little is understood about the origin of the surface energy, particularly the surface, interfacial, and anchoring properties of liquid crystals that affect the performance of liquid crystal devices. Self-contained and unique, Adsorption Phenomena and Anchoring Energy in Nematic Liquid Crystals provides an account of new and established results spanning three decades of research into the problems of anchoring energy and adsorption phenomena in liquid crystals.The book contains a detailed discussion of the origin and possible sources of anchoring energy in nematic liquid crystals, emphasizing the dielectric contribution to the anchoring energy in particular. Beginning with fundamental surface and anchoring properties of liquid crystals and the definition of the nematic phase, the authors explain how selective ion adsorption, dielectric energy density, thickness dependence, and bias voltage...

  19. Helix 3 acts as a conformational hinge in Class A GPCR activation: An analysis of interhelical interaction energies in crystal structures.

    Science.gov (United States)

    Lans, Isaias; Dalton, James A R; Giraldo, Jesús

    2015-12-01

    A collection of crystal structures of rhodopsin, β2-adrenergic and adenosine A2A receptors in active, intermediate and inactive states were selected for structural and energetic analyses to identify the changes involved in the activation/deactivation of Class A GPCRs. A set of helix interactions exclusive to either inactive or active/intermediate states were identified. The analysis of these interactions distinguished some local conformational changes involved in receptor activation, in particular, a packing between the intracellular domains of transmembrane helices H3 and H7 and a separation between those of H2 and H6. Also, differential movements of the extracellular and intracellular domains of these helices are apparent. Moreover, a segment of residues in helix H3, including residues L/I3.40 to L3.43, is identified as a key component of the activation mechanism, acting as a conformational hinge between extracellular and intracellular regions. Remarkably, the influence on the activation process of some glutamic and aspartic acidic residues and, as a consequence, the influence of variations on local pH is highlighted. Structural hypotheses that arose from the analysis of rhodopsin, β2-adrenergic and adenosine A2A receptors were tested on the active and inactive M2 muscarinic acetylcholine receptor structures and further discussed in the context of the new mechanistic insights provided by the recently determined active and inactive crystal structures of the μ-opioid receptor. Overall, the structural and energetic analyses of the interhelical interactions present in this collection of Class A GPCRs suggests the existence of a common general activation mechanism featuring a chemical space useful for drug discovery exploration.

  20. Crystal Collimation with protons at flat top energy

    CERN Document Server

    Rossi, Roberto; Galluccio, Francesca; Masi, Alessandro; Mirarchi, Daniele; Montesano, Simone; Valentino, Gianluca; Scandale, Walter; CERN. Geneva. ATS Department

    2017-01-01

    During this MD, performed on November 6th, 2015, bent silicon crystals were tested with proton beams for a possible usage of crystal-assisted collimation. Tests were performed at both injection and at top energy using horizontal crystal. Proton channeling was observed for the first time at 6.5 TeV.

  1. Crystal collimator systems for high energy frontier

    CERN Document Server

    AUTHOR|(CDS)2100516; Tikhomirov, Viktor; Lobko, Alexander

    2017-01-01

    Crystalline collimators can potentially considerably improve the cleaning performance of the presently used collimator systems using amorphous collimators. A crystal-based collimation scheme which relies on the channeling particle deflection in bent crystals has been proposed and extensively studied both theoretically and experimentally. However, since the efficiency of particle capture into the channeling regime does not exceed ninety percent, this collimation scheme partly suffers from the same leakage problems as the schemes using amorphous collimators. To improve further the cleaning efficiency of the crystal-based collimation system to meet the requirements of the FCC, we suggest here a double crystal-based collimation scheme, to which the second crystal is introduced to enhance the deflection of the particles escaping the capture to the channeling regime in its first crystal. The application of the effect of multiple volume reflection in one bent crystal and of the same in a sequence of crystals is simu...

  2. NONLINEARLY VIBRATIONAL ENERGY-SPECTRA OF MOLECULAR CRYSTALS

    Institute of Scientific and Technical Information of China (English)

    PANG XIAO-FENG; CHEN XIANG-RONG

    2000-01-01

    The nonlinear quantum vibrational energy spectra of amide-I in the molecular crystals acetanilide are calculatedby using the discrete nonlinear Schrodinger equation appropriate to this kind of crystals. The numerical results obtainedby this method are in good agreement with the experimental values. Meanwhile, the energy levels at high excited stateshave also been obtained for the acetanilide, which is helpful in researching the Raman scattering and infrared absorptionproperties of the this kind of crystals.

  3. Crystal Deflectors for High Energy Ion Beams

    CERN Document Server

    Scandale, W

    2013-01-01

    The motion of charged particles entering a crystal at small angles with respect to a crystalline plane is strongly influenced by the average electric field of the ordered nuclei. For sufficiently small angles the particles can be captured in channeling states, thus performing quasi-harmonic oscillations in the potential well between the crystal planes. Channeled particles in a bent crystal are deflected along the bent planes of the crystal. This provides a powerful method to steer and control particle trajectories that has been investigated and occasionally exploited for some decades already.

  4. Crystals channel high-energy beams in the LHC

    CERN Multimedia

    CERN Bulletin

    2015-01-01

    Bent crystals can be used to deflect particle beams, as suggested by E. Tsyganov in 1976. Experimental demonstrations have been carried out for four decades in various laboratories worldwide. In recent tests, a bent crystal inserted into the LHC beam halo successfully channelled and deflected 6.5 TeV protons into an absorber, with reduced secondary irradiation.    Quasimosaic crystal for the LHC (developed by PNPI). Bent crystal technology was introduced at CERN and further developed for the LHC by the UA9 Collaboration. For about ten years, experts from CERN, INFN (Italy), Imperial College (UK), LAL (France), and PNPI, IHEP and JINR (Russia) have been investigating the advantages of using bent crystals in the collimation systems of high-energy hadron colliders. A bent crystal replacing the primary collimator can deflect the incoming halo deeply inside the secondary collimators, improving their absorption efficiency. “The bent crystals we have just tested at the world-record en...

  5. Bonding Energy and Growth Habit of Lithium Niobate Single Crystals

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    On the basis of crystallographic structure of lithium niobate (LN), the bonding energy was quantitatively calculated by the bond valence sum model, which was employed to investigate the crystal growth. A possible relationship between the crystal growth habit and chemical bonding energy of LN crystals are found. It is found that the higher the bond energy, the slower the growth rate, and the more important the plane. The analytical results indicate that (012) plane is the most influential face for the LN crystal growth, which consists well with the standard card (JCPDS Card: 20-0631) and our previous experimental observation. The current work shows that the chemical bond analysis of LN crystals allows us to predict its growth habit and thus to obtain the expected morphology during the spontaneous growth.

  6. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

    Science.gov (United States)

    Asmadi, Aldi; Neumann, Marcus A; Kendrick, John; Girard, Pascale; Perrin, Marc-Antoine; Leusen, Frank J J

    2009-12-24

    In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimental and submitted) of the first three CCDC blind tests held in 1999, 2001, and 2004. Except for the crystal structures of compound IX, all structures were reminimized and ranked according to their lattice energies. The hybrid method computes the lattice energy of a crystal structure as the sum of the DFT total energy and a van der Waals (dispersion) energy correction. Considering all four blind tests, the crystal structure with the lowest lattice energy corresponds to the experimentally observed structure for 12 out of 14 molecules. Moreover, good geometrical agreement is observed between the structures determined by the hybrid method and those measured experimentally. In comparison with the correct submissions made by the blind test participants, all hybrid optimized crystal structures (apart from compound II) have the smallest calculated root mean squared deviations from the experimentally observed structures. It is predicted that a new polymorph of compound V exists under pressure.

  7. Science Activities in Energy: Wind Energy.

    Science.gov (United States)

    Oak Ridge Associated Universities, TN.

    Included in this science activities energy package are 12 activities related to wind energy for elementary students. Each activity is outlined on a single card and is introduced by a question. Topics include: (1) At what time of day is there enough wind to make electricity where you live?; (2) Where is the windiest spot on your schoolground?; and…

  8. A novel lattice energy calculation technique for simple inorganic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kaya, Cemal [Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas (Turkey); Kaya, Savaş, E-mail: savaskaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas (Turkey); Banerjee, Priyabrata [Surface Engineering and Tribology Group, CSIR-Central Mechanical Engineering Research Institute, Mahatma Gandhi Avenue, Durgapur 713209 (India)

    2017-01-01

    In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals has been presented. To prove the credibility of this equation, the results of the equation have been compared with experimental outcome obtained from Born-Fajans-Haber- cycle which is fundamentally enthalpy-based thermochemical cycle and prevalent theoretical approaches proposed for the calculation of lattice energies of ionic compounds. The results obtained and the comparisons made have demonstrated that the new equation is more useful compared to other theoretical approaches and allows to exceptionally accurate calculation of lattice energies of inorganic ionic crystals without doing any complex calculations.

  9. A novel lattice energy calculation technique for simple inorganic crystals

    Science.gov (United States)

    Kaya, Cemal; Kaya, Savaş; Banerjee, Priyabrata

    2017-01-01

    In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals has been presented. To prove the credibility of this equation, the results of the equation have been compared with experimental outcome obtained from Born-Fajans-Haber- cycle which is fundamentally enthalpy-based thermochemical cycle and prevalent theoretical approaches proposed for the calculation of lattice energies of ionic compounds. The results obtained and the comparisons made have demonstrated that the new equation is more useful compared to other theoretical approaches and allows to exceptionally accurate calculation of lattice energies of inorganic ionic crystals without doing any complex calculations.

  10. Bcc crystal-fluid interfacial free energy in Yukawa systems.

    Science.gov (United States)

    Heinonen, V; Mijailović, A; Achim, C V; Ala-Nissila, T; Rozas, R E; Horbach, J; Löwen, H

    2013-01-28

    We determine the orientation-resolved interfacial free energy between a body-centered-cubic (bcc) crystal and the coexisting fluid for a many-particle system interacting via a Yukawa pair potential. For two different screening strengths, we compare results from molecular dynamics computer simulations, density functional theory, and a phase-field-crystal approach. Simulations predict an almost orientationally isotropic interfacial free energy of 0.12k(B)T/a(2) (with k(B)T denoting the thermal energy and a the mean interparticle spacing), which is independent of the screening strength. This value is in reasonable agreement with our Ramakrishnan-Yussouff density functional calculations, while a high-order fitted phase-field-crystal approach gives about 2-3 times higher interfacial free energies for the Yukawa system. Both field theory approaches also give a considerable anisotropy of the interfacial free energy. Our result implies that, in the Yukawa system, bcc crystal-fluid free energies are a factor of about 3 smaller than face-centered-cubic crystal-fluid free energies.

  11. Thermodynamics of sublimation, crystal lattice energies, and crystal structures of racemates and enantiomers: (+)- and (+/-)-ibuprofen.

    Science.gov (United States)

    Perlovich, German L; Kurkov, Sergey V; Hansen, Lars Kr; Bauer-Brandl, Annette

    2004-03-01

    Thermodynamic differences between ibuprofen (IBP) racemate and the (+)-enantiomer were studied by X-ray diffraction, thermoanalysis, and crystal energy calculations. The thermodynamic functions of sublimation (as a measure of crystal lattice energy) were obtained by the transpiration method. The sublimation enthalpies (DeltaH(sub)) of (+/-)-IBP and (+)-IBP are 115.8 +/- 0.6 and 107.4 +/- 0.5 kJ. mol(-1), respectively. Using the temperature dependency of the saturated vapor pressure, the relative fractions of enthalpy and entropy of the sublimation process were calculated, and the sublimation process for both the racemate and the enantiomer was found to be enthalpy driven (62%). Two different force fields, Mayo et al. (M) and Gavezzotti (G), were used for comparative analysis of crystal lattice energies. Both force fields revealed that the van der Waals term contributes more to the packing energy in (+)-IBP than in (+/-)-IBP. The hydrogen bonding energy, however, contributes at 29.7 and 32.3% to the total crystal lattice energy in (+)-IBP and (+/-)-IBP (M), respectively. Furthermore, different structure fragments of the IBP molecule were analyzed with respect to their contribution to nonbonded van der Waals interactions. The effect of the C-H distance on the van der Waals term of the crystal lattice energy was also studied.

  12. Energy loss correction for a crystal calorimeter

    Institute of Scientific and Technical Information of China (English)

    HE Miao; LI Hai-Bo; LI Wei-Dong; LIU Chun-Xiu; LIU Huai-Min; MA Qiu-Mei; MA Xiang; MAO Ya-Jun; MAO Ze-Pu; MO Xiao-Hu; QIU Jin-Fa; WANG Yi-Fang; SUN Sheng-Sen; SUN Yong-Zhao; WANG Ji-Ke; WANG Liang-Liang; WEN Shuo-Pin; WU Ling-Hui; XIE Yu-Guang; YANG Ming; YOU Zheng-Yun; YU Guo-Wei; BIAN Jian-Ming; YUAN Chang-Zheng; YUAN Ye; ZANG Shi-Lei; ZHANG Chang-Chun; ZHANG Jian-Yong; ZHANG Ling; ZHANG Xue-Yao; ZHANG Yao; ZHENG Zhi-Peng; ZHU Yong-Sheng; CAO Guo-Fu; ZOU Jia-Heng; DENG Zi-Yan; HE Kang-Lin; HUANG Bin; JI Xiao-Bin; LI Gang

    2008-01-01

    Material effect of inner-detectors on the performances of the BESⅢ Electromagnetic Calorimeter (EMC)is investigated.The BESⅢ Time-Of-Flight counters(TOF)have been utilized to improve the energy resolution and detection efficiency for photons after a careful energy calibration.A matching algorithm between TOF and EMC energy deposits is developed,and the effects of beam-related background are discussed.The energy resolution is improved and the photon detection efficiency can be increased by the combined measurement of EMC and TOF detectors.

  13. Monte Carlo Modeling of Crystal Channeling at High Energies

    CERN Document Server

    Schoofs, Philippe; Cerutti, Francesco

    Charged particles entering a crystal close to some preferred direction can be trapped in the electromagnetic potential well existing between consecutive planes or strings of atoms. This channeling effect can be used to extract beam particles if the crystal is bent beforehand. Crystal channeling is becoming a reliable and efficient technique for collimating beams and removing halo particles. At CERN, the installation of silicon crystals in the LHC is under scrutiny by the UA9 collaboration with the goal of investigating if they are a viable option for the collimation system upgrade. This thesis describes a new Monte Carlo model of planar channeling which has been developed from scratch in order to be implemented in the FLUKA code simulating particle transport and interactions. Crystal channels are described through the concept of continuous potential taking into account thermal motion of the lattice atoms and using Moliere screening function. The energy of the particle transverse motion determines whether or n...

  14. Energy transfer and thermal studies of Pr3+ doped cerium oxalate crystals

    Indian Academy of Sciences (India)

    R Pragash; Gijo Jose; N V Unnikrishnan; C Sudarsanakumar

    2011-07-01

    Energy transfer process at room temperature for cerium (sensitizer) oxalate single crystals doped with different concentrations (10, 13, 15, 17 and 20%) of praseodymium ions (activator) grown by hydro silica gel method has been evaluated. The analysis of energy level diagrams of cerium and praseodymium ions indicates that the energy gap between the sensitizer and the activator ions varies in a small range suggesting a possible energy transfer from the Ce3+ to Pr3+. The emission and absorption spectra of these crystals were recorded. The overlapping of the absorption spectra of Pr3+ and emission spectra of Ce3+ at wavelengths 484 and 478 nm, respectively, strongly supports the possible energy transfer process in this system. From the absorption spectra, oscillator strength, electric dipole moment, branching ratio and Judd–Ofelt parameters of this system were evaluated by least square programming. The quantum efficiency, energy transfer probabilities and thermal properties have been studied.

  15. Crystal Structure Representations for Machine Learning Models of Formation Energies

    CERN Document Server

    Faber, Felix; von Lilienfeld, O Anatole; Armiento, Rickard

    2015-01-01

    We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a Coulomb matrix representation of the molecule. We consider three ways to generalize such representations to periodic systems: (i) a matrix where each element is related to the Ewald sum of the electrostatic interaction between two different atoms in the unit cell repeated over the lattice; (ii) an extended Coulomb-like matrix that takes into account a number of neighboring unit cells; and (iii) an Ansatz that mimics the periodicity and the basic features of the elements in the Ewald sum matrix by using a sine function of the crystal coordinates of the atoms. The representations are compared for a Laplacian kernel with Manhattan norm, trained to reproduce formation energies using a data set of 3938 crystal structures obtained from the Materials Project. For training sets consi...

  16. ANISOTROPY OF (1× 1)-SURFACE FREE ENERGIES OF CRYSTALS

    Institute of Scientific and Technical Information of China (English)

    Z.M.Yu; A. Flodstrom

    2001-01-01

    The surface free energy (SFE) of (1× 1)-surfaces of crystals, without reconstructionand adsorption, is calculated using a bond-broken mode. In the mode, the potentialenergy of the crystals is treated as a sum of the energies of the bonds connectingpair-wise atoms (u-bonds). The SFE is calculated based on the bond energy and thearea density of dangling bonds which depends on the structure of the surface. Theresults provide a general expression for the SFE in terms of the bond energy (E)and the bond length (do) of the crystal and Miller indices hkl. The anisotropy ofthe SFE is therefore completely determined with the expression. As the examples,considering the nearest-neighboring bonding, the SFEs of sc, fcc, bcc and cth (cubictetrahedral) crystals are discussed, respectively. Wulff plots of bcc and fcc crystalsare then obtained. The equilibrium forms (EFs) of these crystals ave consequentlygot from their Wulff plots, respectively. It is found that the EFs of bcc and fcc arerespectively the rhombic dodecahedron and the truncated-octahedron that are their firstBrillouin zones, respectively.

  17. Crystallizations, solid-state phase transformations and dissolution behavior explained by dispersive kinetic models based on a Maxwell-Boltzmann distribution of activation energies: theory, applications, and practical limitations.

    Science.gov (United States)

    Skrdla, Peter J

    2009-08-20

    The potential applications of dispersive kinetic models range from solid-state conversions to gas-phase chemical physics and to microbiology. Here, the derivation and application of two such models, for use in solid-state applications, is presented. The models are based on the concept of a Maxwell-Boltzmann distribution of activation energies. The ability of the models to fit/explain an assortment of asymmetric, sigmoidal conversion-versus-time transients presented in the recent literature, as well as to provide physicochemical interpretations of the kinetics via the two fit parameters, alpha and beta, makes them a powerful tool for understanding nucleation/denucleation rate-limited processes that are involved in many phase transformations, dissolutions and crystallizations.

  18. Non-isothermal crystallization kinetics of polyethylene–clay nanocomposites prepared by high-energy ball milling

    Indian Academy of Sciences (India)

    Maryam Abareshi; Seyed Mojtaba Zebarjad; Elaheh K Goharshadi

    2014-08-01

    Non-isothermal crystallization kinetics of pure medium density polyethylene (MDPE) and MDPE–clay nanocomposites have been investigated by differential scanning calorimeter. The modified Avrami, Ozawa, Liu and Ziabicki equations have been applied to describe non-isothermal crystallization process. The results of Avrami analysis showed a very complicated crystallization mechanism. Although, Ozawa equation failed to provide an adequate description for non-isothermal crystallization process, Liu equation could describe it well. The data showed the crystallization rate of MDPE and nanocomposites raises with increasing cooling rate and the crystallization rate of nanocomposite is faster than that of MDPE at a given cooling rate. Ziabicki’s kinetic crystallizability index showed that clay can increase the ability of MDPE to crystallize, when it is cooled at unit cooling rate. The activation energy of samples has been evaluated by Kissinger method. The results showed that the activation energy of nanocomposite was lower than that of MDPE.

  19. Energy Gaps in a Spacetime Crystal

    CERN Document Server

    Horwitz, L P

    2009-01-01

    This paper presents an analysis of the band structure of a spacetime potential lattice created by a standing electromagnetic wave. We show that there are energy band gaps. We estimate the effect, and propose a measurement that could confirm the existence of such phenomena.

  20. Synergy of low-energy {101} and high-energy {001} TiO₂ crystal facets for enhanced photocatalysis.

    Science.gov (United States)

    Roy, Nitish; Sohn, Youngku; Pradhan, Debabrata

    2013-03-26

    Controlled crystal growth determines the shape, size, and exposed facets of a crystal, which usually has different surface physicochemical properties. Herein we report the size and facet control synthesis of anatase TiO2 nanocrystals (NCs). The exposed facets are found to play a crucial role in the photocatalytic activity of TiO2 NCs. This is due to the known preferential flow of photogenerated carriers to the specific facets. Although, in recent years, the main focus has been on increasing the surface area of high-energy exposed facets such as {001} and {100} to improve the photocatalytic activity, here we demonstrate that the presence of both the high-energy {001} oxidative and low-energy {101} reductive facets in an optimum ratio is necessary to reduce the charge recombination and thereby enhance photocatalytic activity of TiO2 NCs.

  1. The Gain Properties of 1-D Active Photonic Crystal

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    The terminology 'ID frequency'(w ID) is proposed after analyzing the 1D active photonic crystal based on the transfer matrix method. The relationship between wID and the structure parameters of the photonic crystal is investigated.

  2. Molecular modeling study of chiral drug crystals: lattice energy calculations.

    Science.gov (United States)

    Li, Z J; Ojala, W H; Grant, D J

    2001-10-01

    The lattice energies of a number of chiral drugs with known crystal structures were calculated using Dreiding II force field. The lattice energies, including van der Waals, Coulombic, and hydrogen-bonding energies, of homochiral and racemic crystals of some ephedrine derivatives and of several other chiral drugs, are compared. The calculated energies are correlated with experimental data to probe the underlying intermolecular forces responsible for the formation of racemic species, racemic conglomerates, or racemic compounds, termed chiral discrimination. Comparison of the calculated energies among ephedrine derivatives reveals that a greater Coulombic energy corresponds to a higher melting temperature, while a greater van der Waals energy corresponds to a larger enthalpy of fusion. For seven pairs of homochiral and racemic compounds, correlation of the differences between the two forms in the calculated energies and experimental enthalpy of fusion suggests that the van der Waals interactions play a key role in the chiral discrimination in the crystalline state. For salts of the chiral drugs, the counter ions diminish chiral discrimination by increasing the Coulombic interactions. This result may explain why salt forms favor the formation of racemic conglomerates, thereby facilitating the resolution of racemates.

  3. About multiple scattering of high energy protons in crystal deflectors

    Energy Technology Data Exchange (ETDEWEB)

    Taratin, A.M., E-mail: alexander.taratin@cern.ch [Joint Institute for Nuclear Research, 141980 Dubna, Moscow Region (Russian Federation); Scandale, W. [CERN, European Organization for Nuclear Research, CH-1211 Geneva 23 (Switzerland); Laboratoire de l’Accelerateur Lineaire (LAL), Universite Paris Sud Orsay, Orsay (France); INFN Sezione di Roma, Piazzale Aldo Moro 2, 00185 Rome (Italy)

    2015-07-15

    The process of multiple scattering of high energy protons in a silicon crystal at its amorphous orientation was studied by simulation of proton trajectories in the model of binary collisions and by a straight simulation of the sequences of proton collisions with atoms when their impact parameters are randomly and uniformly distributed on the symmetry cell for a given crystallography direction. The value of the RMS deflection of multiple scattering obtained by the simulation is in a good agreement with the experiment and more than 15% larger than it follows from the Moliere theory. The obtained RMS deflection used in the Gaussian approach of multiple scattering well describes dechanneling of protons in the frame of the planar potential model. Different number of proton collisions with atoms occurs along the same crystal length for different crystal orientations. However, the change of the collision number is compensated by the corresponding change of the mean square deflection in a single collision. Therefore, multiple scattering is the same for different crystal orientations. The generator of multiple scattering for amorphous crystal orientations was proposed.

  4. Promotion of protein crystal growth by actively switching crystal growth mode via femtosecond laser ablation

    Science.gov (United States)

    Tominaga, Yusuke; Maruyama, Mihoko; Yoshimura, Masashi; Koizumi, Haruhiko; Tachibana, Masaru; Sugiyama, Shigeru; Adachi, Hiroaki; Tsukamoto, Katsuo; Matsumura, Hiroyoshi; Takano, Kazufumi; Murakami, Satoshi; Inoue, Tsuyoshi; Yoshikawa, Hiroshi Y.; Mori, Yusuke

    2016-11-01

    Large single crystals with desirable shapes are essential for various scientific and industrial fields, such as X-ray/neutron crystallography and crystalline devices. However, in the case of proteins the production of such crystals is particularly challenging, despite the efforts devoted to optimization of the environmental, chemical and physical parameters. Here we report an innovative approach for promoting the growth of protein crystals by directly modifying the local crystal structure via femtosecond laser ablation. We demonstrate that protein crystals with surfaces that are locally etched (several micrometers in diameter) by femtosecond laser ablation show enhanced growth rates without losing crystal quality. Optical phase-sensitive microscopy and X-ray topography imaging techniques reveal that the local etching induces spiral growth, which is energetically advantageous compared with the spontaneous two-dimensional nucleation growth mode. These findings prove that femtosecond laser ablation can actively switch the crystal growth mode, offering flexible control over the size and shape of protein crystals.

  5. Study of Surface Cell Madelung Constant and Surface Free Energy of Nanosized Crystal Grain

    Institute of Scientific and Technical Information of China (English)

    ZHANG Wei-Jia; WANG Tian-Min; CUI Min

    2005-01-01

    Surface cell Madelung constant is firstly defined in calculating surface free energy of nanosized crystal grains, which explains the physical performance of small crystals and may be great benefit to make surface analysis and study dynamics of crystal nucleus growth. A new ap- proximative expression of surface energy and relevant thermodynamic data was used in this cal- culation. A new formula and computing method for calculating the Madelung constant α of any complex crystals is proposed, and surface free energies and surface electrostatic energies of nano- sized crystal grains as well as Madelung constant of some complex crystals are theoretically cal- culated in this paper. The surface free energy of nanosized crystal grain TiO2 and surface elec- trostatic energy(absolute value) of nanosized crystal grain α-Al2O3 are found to be the biggest among other crystal grains.

  6. Study of surface cell Madelung constant and surface free energy of nanosized crystal grain

    Institute of Scientific and Technical Information of China (English)

    Zhang Wei-Jia; Wang Tian-Min; Rong Ai-Lun; Cui Min

    2006-01-01

    Surface cell Madelung constant is firstly defined for calculating the surface free energy of nanosized crystal grains,which explains the physical performance of small crystals and may be greatly beneficial to the analysis of surface states and the study of the dynamics of crystal nucleation and growth.A new approximative expression of the surface energy and relevant thermodynamic data are used in this calculation.New formula and computing method for calculating the Madelung constant α of any complex crystals are proposed,and the surface free energies and surface electrostatic energies of nanosized crystal grains and the Madelung constant of some complex crystals are theoretically calculated in this paper.The surface free energy of nanosized-crystal-grain TiO2 and the surface electrostatic energy (absolute value) of nanosized-crystal-grain α-A12O3 are found to be the biggest among all the crystal grains including those of other species.

  7. Low-energy nuclear reactions in crystal structures

    Science.gov (United States)

    Bagulya, A. V.; Dalkarov, O. D.; Negodaev, M. A.; Rusetskii, A. S.

    2017-09-01

    Results of studying low-energy nuclear reactions at the HELIS facility (LPI) are presented. Investigations of yields from DD reactions in deuterated crystal structures at deuteron energies of 10 to 25 keV show a considerable enhancement effect. It is shown that exposure of the deuterated targets to the H+ (proton) and Ne+ beams with energies from 10 to 25 keV and an X-ray beam with the energy of 20 to 30 keV stimulates DD reaction yields. For the CVD diamond target, it is shown that its orientation with respect to the deuteron beam affects the neutron yield. The D+ beam is shown to cause much higher heat release in the TiDx target than the H+ and Ne+ beams, and this heat release depends on the deuterium concentration in the target and the current density of the deuteron beam.

  8. Raman active high energy excitations in URu2Si2

    Science.gov (United States)

    Buhot, Jonathan; Gallais, Yann; Cazayous, Maximilien; Sacuto, Alain; Piekarz, Przemysław; Lapertot, Gérard; Aoki, Dai; Méasson, Marie-Aude

    2017-02-01

    We have performed Raman scattering measurements on URu2Si2 single crystals on a large energy range up to ∼1300 cm-1 and in all the Raman active symmetries as a function of temperature down to 15 K. A large excitation, active only in the Eg symmetry, is reported. It has been assigned to a crystal electric field excitation on the Uranium site. We discuss how this constrains the crystal electric field scheme of the Uranium ions. Furthermore, three excitations in the A1g symmetry are observed. They have been associated to double Raman phonon processes consistently with ab initio calculations of the phonons dispersion.

  9. Defect formation energy in pyrochlore: the effect of crystal size

    Science.gov (United States)

    Wang, Jianwei; Ewing, Rodney C.; Becker, Udo

    2014-09-01

    Defect formation energies of point defects of two pyrochlores Gd2Ti2O7 and Gd2Zr2O7 as a function of crystal size were calculated. Density functional theory with plane-wave basis sets and the projector-augmented wave method were used in the calculations. The results show that the defect formation energies of the two pyrochlores diverge as the size decreases to the nanometer range. For Gd2Ti2O7 pyrochlore, the defect formation energy is higher at nanometers with respect to that of the bulk, while it is lower for Gd2Zr2O7. The lowest defect formation energy for Gd2Zr2O7 is found at 15-20 Å. The different behaviors of the defect formation energies as a function of crystal size are caused by different structural adjustments around the defects as the size decreases. For both pyrochlore compositions at large sizes, the defect structures are similar to those of the bulk. As the size decreases, for Gd2Ti2O7, additional structure distortions appear at the surfaces, which cause the defect formation energy to increase. For Gd2Zr2O7, additional oxygen Frenkel pair defects are introduced, which reduce the defect formation energy. As the size further decreases, increased structure distortions occur at the surfaces, which cause the defect formation energy to increase. Based on a hypothesis that correlates the energetics of defect formation and radiation response for complex oxides, the calculated results suggest that at nanometer range Gd2Ti2O7 pyrochlore is expected to have a lower radiation tolerance, and those of Gd2Zr2O7 pyrochlore to have a higher radiation tolerance. The highest radiation tolerance for Gd2Zr2O7 pyrochlore is expected to be found at ˜2 nanometers.

  10. A Comet Active Beyond the Crystallization Zone

    Science.gov (United States)

    Jewitt, David; Hui, Man-To; Mutchler, Max; Weaver, Harold; Li, Jing; Agarwal, Jessica

    2017-10-01

    We present observations showing inbound long-period comet C/2017 K2 (PANSTARRS) to be active at a record heliocentric distance. Nucleus temperatures are too low (60–70 K) either for water ice to sublimate or for amorphous ice to crystallize, requiring another source for the observed activity. Using the Hubble Space Telescope we find a sharply bounded, circularly symmetric dust coma 105 km in radius, with a total scattering cross-section of ∼105 km2. The coma has a logarithmic surface brightness gradient ‑1 over much of its surface, indicating sustained, steady-state dust production. A lack of clear evidence for the action of solar radiation pressure suggests that the dust particles are large, with a mean size ≳0.1 mm. Using a coma convolution model, we find a limit to the apparent magnitude of the nucleus V> 25.2 (absolute magnitude H> 12.9). With assumed geometric albedo p V = 0.04, the limit to the nucleus circular equivalent radius is nucleus surface is likely a result of the comet’s recent arrival from the frigid Oort Cloud.

  11. Effect of high-energy heavy ion irradiation on the crystallization kinetics of Co-based metallic glasses

    Indian Academy of Sciences (India)

    Rohit Jain; Deepika Bhandari; N S Saxena; S K Sharma; A Tripathi

    2001-02-01

    Differential scanning calorimeter (DSC) is employed to study the crystallization kinetics of irradiated (at three different fluences with high-energy heavy ion; Ni11+ of 150 MeV) specimens of two Co-based metallic glasses. It is found that the crystallization process in both the glasses is completed in two phases. The DSC data have been analysed in terms of kinetic parameters viz. activation energy (), Avrami exponent (), dimensionality of growth (), using two different theoretical models. The results obtained have been compared with that of virgin samples. The lower activation energy in case of second crystallization occurring at higher temperature indicates the easier nucleation of second phase. The abnormally high value of Avrami exponent in Co–Ni glass indicates very high nucleation rate during first crystallization.

  12. Absolute activity determination of CaWO{sub 4} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Muenster, Andrea; Ertl, Andreas; Guetlein, Achim; Lanfranchi, Jean-Come; Potzel, Walter; Roth, Sabine; Simon, Daniel; Scholl, Stephan; Sivers, Moritz von; Strauss, Raimund; Wawoczny, Stephan; Willers, Michael; Wuestrich, Marc; Zoeller, Andreas [TU Muenchen, Fakultaet fuer Physik, E15, Garching (Germany)

    2013-07-01

    The direct Dark Matter search experiment CRESST uses CaWO{sub 4} single crystals as targets for possible WIMP recoils. A particle interaction in the crystal produces phonons as well as scintillation light. As the light signal is dependent on the kind of interacting particle, a particle discrimination on an event-by-event basis is feasible. The observed background is mainly due to intrinsic radioactive impurities of the CaWO{sub 4} target. An activity of this intrinsic contamination can be determined with the investigation of α-decays in the crystal. Up to now, CaWO{sub 4} crystals were produced by suppliers in Russia and Ukraine. Since 2011 we are able to grow CaWO{sub 4} crystals in a Czochralski furnace installed in the crystal laboratory of TU Munich, which has the advantage to better meet the requirements of CRESST and to ensure the availability of CaWO{sub 4} crystals for the successive future multi-material experiment EURECA. To check the radiopurity, first self-grown crystals were investigated in test measurements. In this talk we will present the results for absolute α-activities of self-grown crystals and compare them to α-activities of the crystals installed in the last CRESST run (Run32).

  13. Distributed Feedback Effects in Active Semiconductor Photonic Crystal Waveguides

    DEFF Research Database (Denmark)

    Chen, Yaohui; Mørk, Jesper

    2012-01-01

    We present a rigorous coupled-wave analysis of slow-light effects in active photonic crystal waveguides. The presence of active material leads to coherent distributed feedback effects that significantly alter the magnitude and phase of output fields.......We present a rigorous coupled-wave analysis of slow-light effects in active photonic crystal waveguides. The presence of active material leads to coherent distributed feedback effects that significantly alter the magnitude and phase of output fields....

  14. Electron energy can oscillate near a crystal dislocation

    Science.gov (United States)

    Li, Mingda; Cui, Wenping; Dresselhaus, Mildred S.; Chen, Gang

    2017-01-01

    Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and quantitative quantum field theory of a dislocation has remained undiscovered for decades. Here we present an exactly-solvable one-dimensional quantum field theory of a dislocation, for both edge and screw dislocations in an isotropic medium, by introducing a new quasiparticle which we have called the ‘dislon’. The electron-dislocation relaxation time can then be studied directly from the electron self-energy calculation, which is reducible to classical results. In addition, we predict that the electron energy will experience an oscillation pattern near a dislocation. Compared with the electron density’s Friedel oscillation, such an oscillation is intrinsically different since it exists even with only single electron is present. With our approach, the effect of dislocations on materials’ non-mechanical properties can be studied at a full quantum field theoretical level.

  15. International energy-promotion-activities

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-09-01

    Comprehensive promotion of energy and environmental measures are demanded in order to realize improvement in energy demand/supply structures in developing countries where increase in energy demand is anticipated. To achieve this goal, technical transfer related to energy saving technologies and clean coal as well as international energy promotion activities are implemented in China and Indonesia since fiscal 1993. In the field of energy saving, model operations are performed to improve efficiency in such energy consuming fields as steel making, power generation, and oil refining, in addition to cooperation in structuring databases and establishing master plans. In the clean coal field, model operations are conducted to reduce environmental load in coal utilizing areas, in addition to cooperation in establishing master plans for coal utilization. This paper describes feasibility studies on environmentally harmonious coal utilization systems in developing countries, assistance to introduction thereof, and joint verification operations. To rationalize international energy usage, basic surveys on energy utilization efficiency improvement and model operations are carried out mainly in the Asia-Pacific countries.

  16. Agglomeration Control during Ultrasonic Crystallization of an Active Pharmaceutical Ingredient

    Directory of Open Access Journals (Sweden)

    Bjorn Gielen

    2017-02-01

    Full Text Available Application of ultrasound during crystallization can efficiently inhibit agglomeration. However, the mechanism is unclear and sonication is usually enabled throughout the entire process, which increases the energy demand. Additionally, improper operation results in significant crystal damage. Therefore, the present work addresses these issues by identifying the stage in which sonication impacts agglomeration without eroding the crystals. This study was performed using a commercially available API that showed a high tendency to agglomerate during seeded crystallization. The crystallization progress was monitored using process analytical tools (PAT, including focus beam reflectance measurements (FBRM to track to crystal size and number and Fourier transform infrared spectroscopy (FTIR to quantify the supersaturation level. These tools provided insight in the mechanism by which ultrasound inhibits agglomeration. A combination of improved micromixing, fast crystal formation which accelerates depletion of the supersaturation and a higher collision frequency prevent crystal cementation to occur. The use of ultrasound as a post-treatment can break some of the agglomerates, but resulted in fractured crystals. Alternatively, sonication during the initial seeding stage could assist in generating nuclei and prevent agglomeration, provided that ultrasound was enabled until complete desupersaturation at the seeding temperature. FTIR and FBRM can be used to determine this end point.

  17. Crystal Ball: On the Future High Energy Colliders

    Energy Technology Data Exchange (ETDEWEB)

    Shiltsev, Vladimir [Fermilab

    2015-09-20

    High energy particle colliders have been in the forefront of particle physics for more than three decades. At present the near term US, European and international strategies of the particle physics community are centered on full exploitation of the physics potential of the Large Hadron Collider (LHC) through its high-luminosity upgrade (HL-LHC). A number of next generation collider facilities have been proposed and are currently under consideration for the medium- and far-future of the accelerator-based high energy physics. In this paper we offer a uniform approach to evaluation of various accelerators based on the feasibility of their energy reach, performance reach and cost range. We briefly review such post-LHC options as linear e+e- colliders in Japan (ILC) or at CERN (CLIC), muon collider, and circular lepton or hadron colliders in China (CepC/SppC) and Europe (FCC). We conclude with a look into ultimate energy reach accelerators based on plasmas and crystals, and some perspectives for the far future of accelerator-based particle physics.

  18. Crystal Ball: On the Future High Energy Colliders

    CERN Document Server

    Shiltsev, Vladimir

    2015-01-01

    High energy particle colliders have been in the forefront of particle physics for more than three decades. At present the near term US, European and international strategies of the particle physics community are centered on full exploitation of the physics potential of the Large Hadron Collider (LHC) through its high-luminosity upgrade (HL-LHC). A number of next generation collider facilities have been proposed and are currently under consideration for the medium- and far-future of the accelerator-based high energy physics. In this paper we offer a uniform approach to evaluation of various accelerators based on the feasibility of their energy reach, performance reach and cost range. We briefly review such post-LHC options as linear e+e- colliders in Japan (ILC) or at CERN (CLIC), muon collider, and circular lepton or hadron colliders in China (CepC/SppC) and Europe (FCC). We conclude with a look into ultimate energy reach accelerators based on plasmas and crystals, and some perspectives for the far future of ...

  19. Effects of increasing size and changing europium activator concentration in KCaI3 scintillator crystals

    Science.gov (United States)

    Lindsey, Adam C.; Zhuravleva, Mariya; Wu, Yuntao; Stand, Luis; Loyd, Matthew; Gokhale, Sasmit; Koschan, Merry; Melcher, Charles L.

    2016-09-01

    KCaI3:Eu crystals have been identified as very promising for use in spectroscopic detector applications related to nuclear nonproliferation and domestic security efforts. Initial studies have shown for small crystals a few mm3 in size with 3% europium dopant concentration, a high light yield of >70,000 ph/MeV and energy resolution of ≈3% at 662 keV is attainable which is comparable with the highest performance scintillators discovered. In this work, single crystals of KCaI3 with a range of Eu2+ doping between 0 and 5 at% substituting for Ca2+ were grown at 22 mm diameter and their performance for gamma-ray spectroscopy studied. Comparisons among crystals approximately Ø22 mm×22 mm (8.4 cm3 or ≈0.5 in3) provide a more accurate understanding of how scintillation performance changes with Eu doping and increased crystal size. KCaI3 in the undoped form is shown to be a highly efficient intrinsic scintillator with a defect-related emission at 404 nm which coexists with the Eu2+ 5d-4f emission in low dopant concentrations and is completely re-absorbed in more heavily doped crystals. For larger crystals, effects from self-absorption due to Eu activation become more evident by a near doubling of decay time for 0.5 in3 crystals as the activator is increased from 0.5 to 5.0 at% Eu. Comparisons of pulse-height spectra obtained for Ø22 mm×22 mm cylinders with varying Eu concentration suggests best performance is achieved using lower Eu additions closer to 0.5-1.0 at%. Using a modified crystal packaging featuring an offset reflector geometry, 0.5 in3 crystals of KCaI3:Eu can attain under 4% energy resolution at 662 keV.

  20. Synthesis and photocatalytic activity of mesoporous - (001) facets TiO2 single crystals

    Science.gov (United States)

    Dong, Yeshuo; Fei, Xuening; Zhou, Yongzhu

    2017-05-01

    In this work, the mesoporous - (001) facets TiO2 single crystals have been successfully synthesized through a two-step solvothermal route without any template. Their structure and morphology were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), ultraviolet-visible (UV-vis) diffuse reflectance spectroscopy and energy dispersive X-ray spectrometer (EDX). Based on the different characteristics and atomic arrangements on each facet of anatase TiO2 single crystals, we synthesized these mesoporous - (001) facets TiO2 single crystals by controlling the interaction characteristics of hydrofluoric acid (HF) and isopropanol (i-PrOH) on the crystal facets. It can been seen that the (001) facets of these as-synthesized TiO2 single crystals have a clear mesoporous structure through the SEM images and BET methods. Moreover, the other four facets were covered by the flower - shaped TiO2 crystals with the generation of the mesoporous - (001) facets. This special and interesting morphology could promote charge separation and provide more active sites, which will lead to a substantial increase in photocatalytic activity. Moreover, it is more intuitive to reflect that the different crystal facets possess the different properties due to their atomic arrangement. Besides, according to the different synthetic routes, we proposed and discussed a plausible synthesis mechanism of these mesoporous - (001) facets TiO2 single crystals.

  1. Simulation of Nonlinear Gain Saturation in Active Photonic Crystal Waveguides

    DEFF Research Database (Denmark)

    Chen, Yaohui; Mørk, Jesper

    2012-01-01

    In this paper we present a theoretical analysis of slowlight enhanced traveling wave amplification in an active semiconductor Photonic crystal waveguides. The impact of group index on nonlinear modal gain saturation is investigated.......In this paper we present a theoretical analysis of slowlight enhanced traveling wave amplification in an active semiconductor Photonic crystal waveguides. The impact of group index on nonlinear modal gain saturation is investigated....

  2. Nonlinear Gain Saturation in Active Slow Light Photonic Crystal Waveguides

    DEFF Research Database (Denmark)

    Chen, Yaohui; Mørk, Jesper

    2013-01-01

    We present a quantitative three-dimensional analysis of slow-light enhanced traveling wave amplification in an active semiconductor photonic crystal waveguides. The impact of slow-light propagation on the nonlinear gain saturation of the device is investigated.......We present a quantitative three-dimensional analysis of slow-light enhanced traveling wave amplification in an active semiconductor photonic crystal waveguides. The impact of slow-light propagation on the nonlinear gain saturation of the device is investigated....

  3. Coherent Pair Production by Photons in the 20-170 GeV Energy Range Incident on Crystals and Birefringence

    CERN Document Server

    Apyan, A; Badelek, B; Ballestrero, S; Biino, C; Birol, I; Cenci, P; Connell, S H; Eichblatt, S; Fonseca, T; Freund, A; Gorini, B; Groess, R; Ispirian, K; Ketel, T; Kononets, Yu V; López, A; Mangiarotti, A; Sellschop, J P Friedel; Shieh, M; Sona, P; Strakhovenko, V M; Uggerhøj, Erik; Uggerhøj, U; Van Rens, B; Velasco, M; Vilakazi, Z Z; Wessely, O; Ünel, G; Kononets, Yu.V.

    2003-01-01

    The cross section for coherent pair production by linearly polarised photons in the 20-170 GeV energy range was measured for photon aligned incidence on ultra-high quality diamond and germanium crystals. The theoretical description of coherent bremsstrahlung and coherent pair production phenomena is an area of active theoretical debate and development. However, under our experimental conditions, the theory predicted the combined cross section and polarisation experimental observables very well indeed. In macroscopic terms, our experiment measured a birefringence effect in pair production in a crystal. This study of this effect also constituted a measurement of the energy dependent linear polarisation of photons produced by coherent bremsstrahlung in aligned crystals. New technologies for manipulating high energy photon beams can be realised based on an improved understanding of QED phenomena at these energies. In particular, this experiment demonstrates an efficient new polarimetry technique. The pair product...

  4. Crystal growth and the steady-state grain size during high-energy ball-milling

    DEFF Research Database (Denmark)

    Mørup, Steen; Jiang, Jianzhong; Bødker, Franz

    2001-01-01

    The change in crystal size during high-energy ball-milling of hematite and zinc sulphide powders with initial average crystal size of 8 nm and 4 nm, respectively, has been investigated by X-ray powder diffraction and transmission electron microscopy. It is found that the crystal size increases wi...

  5. Activating piezoelectric crystal surface by silanization for microgravimetric immunobiosensor application.

    Science.gov (United States)

    Suri, C R; Mishra, G C

    1996-01-01

    The development of a microgravimetric immunobiosensor using a piezoelectric quartz crystal as a detector requires a stable and reproducible immobilization method for ligand binding. The method of silanization using 3-aminopropyltriethoxysilane (APTES) has been widely used for activating the carrier surface. In the present study, APTES deposition on a piezoelectric crystal surface was studied under various solvent conditions. A fluorescence method, using fluorescence isothiocyanate as a dye, was demonstrated for the quantification of amino groups on the silanized piezoelectric crystal surface. The optimum binding conditions of APTES deposition on a piezoelectric crystal surface were incorporated for the covalent immobilization of protein on the crystal surface in developing a stable and sensitive microgravimetric immunobiosensor. Determination of immunoglobulin G (IgG) concentration was performed using APTES modified piezoelectric crystals coated with protein G. The resonant frequency shift, resulting from the formation of protein G-IgG complex on the crystal surface, correlated with the concentration of IgG in the range 10 ng/ml to 0.1 mg/ml. The APTES modified, protein G coated crystal were found to be quite stable and did not show a significant loss of sensitivity even after 12 weeks of storage at 4 degrees C in a desiccator.

  6. Activating photonic crystal membrane nanocavities by infiltrating with liquid crystals or luminescent colloidal nanocrystals

    NARCIS (Netherlands)

    Dündar, M.A.; Christova, C.; Silov, A.Y.; Karouta, F.; Nötzel, R.; Wienk, M.; Salemink, H.; Van der Heijden, R.W.

    2010-01-01

    Liquid crystal (LC, Merk 5 CB) is infiltrated into active, InAs quantum dots embedded, InGaAsP membrane type nanocavities to investigate the possible effect of the LC orientation on active cavity tuning. The tuning is demonstrated thermally and thermo-optically. The thermal tuning showed that the ca

  7. Activating photonic crystal membrane nanocavities by infiltrating with liquid crystals or luminescent colloidal nanocrystals

    NARCIS (Netherlands)

    Dündar, M.A.; Christova, C.; Silov, A.Y.; Karouta, F.; Nötzel, R.; Wienk, M.; Salemink, H.; Van der Heijden, R.

    2010-01-01

    Liquid crystal (LC, Merk 5 CB) is infiltrated into active, InAs quantum dots embedded, InGaAsP membrane type nanocavities to investigate the possible effect of the LC orientation on active cavity tuning. The tuning is demonstrated thermally and thermo-optically. The thermal tuning showed that the c

  8. Energy Balance and Physical Activity

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The prevalence of obesity is increasing in most parts of theworld and becoming one of the major global public health problems. Although the components of energy balance have not been adequately estimated over time, available evidence suggests that the increase in obesity is the result of reduced physical activity. Increases in physical activity have been shown to be strongly associated with improving physical fitness and body composition, with probably a positive effect on resting metabolic rate. The Surgeon General's Report on Physical Activity and Health advocates that 30 min of regular, moderate-intensity physical activity is associated with decreases in the risk of chronic diseases and may contribute to quality of life. However, the small changes that contribute 10 min for 3 times a day for aerobic training, or one set instead of three sets of repetitions on resistance training will provide individuals with health benefits. Indeed, nutrition and physical activity should be considered an integral part of fitness and good health, and should be encouraged in all age groups, particularly early in life. The question is no longer centered around the health benefit of increasing physical activity, but rather creating self awareness and behavior changes in individuals. Hence, effective intervention programs are needed that foster long term changes in physical activity. Among various interventions, the Nutrifit program was recently conducted in Thailand and found to improve health related fitness in children. The development of more effective interventions and approaches is a major challenge in this field today.

  9. Experimental investigation and crystal-field modeling of Er{sup 3+} energy levels in GSGG crystal

    Energy Technology Data Exchange (ETDEWEB)

    Gao, J.Y., E-mail: jygao1985@sina.com [Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031 (China); Sun, D.L.; Zhang, Q.L. [Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031 (China); Wang, X.F. [Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100049 (China); Liu, W.P.; Luo, J.Q.; Sun, G.H.; Yin, S.T. [Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031 (China)

    2016-06-25

    The Er{sup 3+}-doped Gd{sub 3}Sc{sub 2}Ga{sub 3}O{sub 12} (Er{sup 3+}:GSGG) single crystal, a excellent medium of the mid-infrared and anti-radiation solid state laser pumped by laser diode, was grown by Czochralski method successfully. The absorption spectra were measured and analyzed in a wider spectral wavelength range of 350–1700 nm at different temperatures of 7.6, 77, 200 and 300 K. The free-ions and crystal-field parameters were fitted to the experimental energy levels with the root mean square deviation of 9.86 cm{sup −1}. According to the crystal-field calculations, 124 degenerate energy levels of Er{sup 3+} in GSGG host crystals were assigned. The fitting results of free-ions and crystal-field parameters were compared with those already reported of Er{sup 3+}:YSGG. The results indicated that the free-ions parameters for Er{sup 3+} in GSGG host are similar to those in YSGG host crystals, and the crystal-field interaction of GSGG is weaker than that of YSGG, which may result in the better laser characterization of Er{sup 3+}:GSGG crystal. - Highlights: • The efficient diode-end-pumped laser crystal Er:GSGG has been grown successfully. • The absorption spectra of Er:GSGG have been measured in range of 350–1700 nm. • The fitting result is very well for the root mean square deviation is 9.86 cm{sup −1}. • The 124 levels of Er:GSGG have been assigned from the crystal-field calculations.

  10. On the energy dependence of proton beam extraction with a bent crystal

    CERN Document Server

    Arduini, Gianluigi; Fidecaro, Giuseppe; Gyr, Marcel; Herr, Werner; Klem, J T; Mikkelsen, U; Weisse, E

    1998-01-01

    Proton beam extraction from the CERN SPS by means of a bent silicon crystal is reported at three different energies, 14 GeV, 120 GeV and 270 GeV. The experimental results are compared to computer simulations which contain a sound model of the SPS accelerator as well as the channeling phenomena in bent crystals. The overall energy dependence of crystal assisted proton beam extraction is understood and provides the basis to discuss such a scheme for future accelerators.

  11. Computational Chemistry Approach to Interpret the Crystal Violet Adsorption on Golbasi Lignite Activated Carbon

    Science.gov (United States)

    Depci, Tolga; Sarikaya, Musa; Prisbrey, Keith A.; Yucel, Aysegul

    2016-10-01

    In this paper, adsorption mechanism of Crystal Violet (CV) dye from the aqueous solution on the activated carbon prepared from Golbasi lignite was explained and interpreted by a computational chemistry approach and experimental studies. Molecular dynamic simulations and Ab initio frontier orbital analysis indicated relatively high energy and electron transfer processes during adsorption, and molecular dynamics simulations showed CV dye molecules moving around on the activated carbon surface after adsorption, facilitating penetration into cracks and pores. The experimental results supported to molecular dynamic simulation and showed that the monolayer coverage occurred on the activated carbon surface and each CV dye ion had equal sorption activation energy.

  12. Is the fenamate group a polymorphophore?: contrasting the crystal energy landscapes of fenamic and tolfenamic acids

    NARCIS (Netherlands)

    Uzoh, O.G.; Cruz-Cabeza, A.J.; Price, S. L.

    2012-01-01

    The concept of a polymorphophore was investigated by contrasting the crystal energy landscapes of monomorphic fenamic acid (2-(phenylamino)-benzoic acid, FA) and one of its highly polymorphic derivatives, tolfenamic acid (2-[(3-chloro-2-methylphenyl)amino]-benzoic acid, TA). The crystal energy lands

  13. Ultra-Fast Low Energy Switching Using an InP Photonic Crystal H0 Nanocavity

    DEFF Research Database (Denmark)

    Yu, Yi; Palushani, Evarist; Heuck, Mikkel;

    2013-01-01

    Pump-probe measurements on InP photonic crystal H0 nanocavities show large-contrast ultrafast switching at low pulse energy. For large pulse energies, high-frequency carrier density oscillations are induced, leading to pulsesplitting.......Pump-probe measurements on InP photonic crystal H0 nanocavities show large-contrast ultrafast switching at low pulse energy. For large pulse energies, high-frequency carrier density oscillations are induced, leading to pulsesplitting....

  14. 78 FR 79709 - Duke Energy Florida, Inc., Crystal River Unit 3 Nuclear Generating Plant Post-Shutdown...

    Science.gov (United States)

    2013-12-31

    ...] [FR Doc No: 2013-31317] NUCLEAR REGULATORY COMMISSION [Docket No. 50-302; NRC-2013-0283] Duke Energy Florida, Inc., Crystal River Unit 3 Nuclear Generating Plant Post-Shutdown Decommissioning Activities Report AGENCY: Nuclear Regulatory Commission (NRC). ACTION: Notice of receipt; availability; public...

  15. Terahertz Active Photonic Crystals for Condensed Gas Sensing

    Directory of Open Access Journals (Sweden)

    Karl Unterrainer

    2011-06-01

    Full Text Available The terahertz (THz spectral region, covering frequencies from 1 to 10 THz, is highly interesting for chemical sensing. The energy of rotational and vibrational transitions of molecules lies within this frequency range. Therefore, chemical fingerprints can be derived, allowing for a simple detection scheme. Here, we present an optical sensor based on active photonic crystals (PhCs, i.e., the pillars are fabricated directly from an active THz quantum-cascade laser medium. The individual pillars are pumped electrically leading to laser emission at cryogenic temperatures. There is no need to couple light into the resonant structure because the PhC itself is used as the light source. An injected gas changes the resonance condition of the PhC and thereby the laser emission frequency. We achieve an experimental frequency shift of 10−3 times the center lasing frequency. The minimum detectable refractive index change is 1.6 × 10−5 RIU.

  16. Antipolar ordering of topological defects in active liquid crystals

    Science.gov (United States)

    Oza, Anand U.; Dunkel, Jörn

    2016-09-01

    ATP-driven microtubule-kinesin bundles can self-assemble into two-dimensional active liquid crystals (ALCs) that exhibit a rich creation and annihilation dynamics of topological defects, reminiscent of particle-pair production processes in quantum systems. This recent discovery has sparked considerable interest but a quantitative theoretical description is still lacking. We present and validate a minimal continuum theory for this new class of active matter systems by generalizing the classical Landau-de Gennes free-energy to account for the experimentally observed spontaneous buckling of motor-driven extensile microtubule bundles. The resulting model agrees with recently published data and predicts a regime of antipolar order. Our analysis implies that ALCs are governed by the same generic ordering principles that determine the non-equilibrium dynamics of dense bacterial suspensions and elastic bilayer materials. Moreover, the theory manifests an energetic analogy with strongly interacting quantum gases. Generally, our results suggest that complex nonequilibrium pattern-formation phenomena might be predictable from a few fundamental symmetry-breaking and scale-selection principles.

  17. Study on energy up-conversion in Yb, Ho:YAG crystal

    Institute of Scientific and Technical Information of China (English)

    Lilei Huang(黄莉蕾); Liangneng Wu(邬良能); Yanbin Fu(付晏彬)

    2003-01-01

    Optic parameters, such as the probabilities of radiative and non-radiative transition and the cross-relaxation probability between Yb3+ and Hoa+ ions in Yb,Ho:YAG crystal, are calculated on the basis ofJudd-Ofelt and Dexter theories. The energy up-conversion process is analyzed by solving the transitionrate-equations. The results show that (1) the intensity of the green fluorescence relates to the square ofthe concentration of the active ions; (2) the intensity increases with the concentration of sensitive ions aswell, but the increasing rate goes rather too slow; (3) the efficiency of the energy up-conversion relateswith the speed of the energy up-conversion and the quantum efficiency of the transiting from upper levelto lower level.

  18. Single crystal PMN-PT/epoxy 1-3 composite for energy-harvesting application.

    Science.gov (United States)

    Ren, Kailiang; Liu, Yiming; Geng, Xuecang; Hofmann, Heath F; Zhang, Qiming M

    2006-03-01

    One key parameter in using electroactive materials to harvest electric energy from mechanical sources is the energy conversion efficiency. Recently, it was shown that, in the relaxor ferroelectric PMN-PT single crystals, a very high longitudinal electromechanical coupling factor (>90%) can be obtained. This paper investigates energy harvesting using 1-3 composites of PMN-PT single crystals in a soft epoxy matrix. It is shown that 1-3 composites enable the single crystals operating in the longitudinal mode to achieve high efficiency for energy harvesting, and the soft-polymer, matrix-supported single-crystal rods maintain high mechanical integrity under different external loads. For comparison, 1-3 composites with piezoceramic PZT also are investigated in energy-harvesting applications, and the results show that the high coupling factor of single crystal PMN-PT 1-3 composites leads to much higher electric energy output for similar mechanical energy input. The harvested energy density of 1-3 composite with single crystal (22.1 mW/cm3 under a stress of 40.4 MPa) is about twice of that harvested with PZT ceramic 1-3 composite (12 mW/cm3 under a stress of 39 MPa). At a higher stress level, the harvested-energy density of 1-3 PMN-PT single crystal composite can reach 96 mW/cm3.

  19. Energy Storage. Teachers Guide. Science Activities in Energy.

    Science.gov (United States)

    Jacobs, Mary Lynn, Ed.

    Included in this science activities energy package for students in grades 4-10 are 12 activities related to energy storage. Each activity is outlined on the front and back of a single sheet and is introduced by a key question. Most of the activities can be completed in the classroom with materials readily available in any community. Among the…

  20. Energy Balance and Physical Activity

    Institute of Scientific and Technical Information of China (English)

    KALLAYAKIJBOONCHOO

    2001-01-01

    The prevalence of obesity is increasing in most parts of the world and becoming one of the major global public health problems.Although the components of energy balance have not been adequately estimated over time,available evidence suggests that the increase in obesity is the result of reduced physical activity.Increases in physical activity have been showen to be strongly associated with improving physical fitness and body composition,with probably a positive effect on resting metabolic rate.The Surgeon General's Report on physical Activity and Health advocates that 30 min of regular,moderate-intensity physical activity is associated with decreases in the risk of chronic diseases and may contribute to quality of life.However,the small changes that contribute 10 min for 3 times a day for 3 times a day for aerobic training,or one set instead of three sets of repetitions on resistance training will provide individuals training,or one set instead of three sets of repetitions on resistance training will provide individuals with health benefits.Indeed,nutrition and physical activity should be considered an integral part of fitness and good health,and should be encouraged in all age groups,particularly early in life,The question is no longer centerd around the health benefit of increasing physical activity,but rather creating self awareness and behavior changes in individuals,Hence,effective intervention programs are needed that foster long term changes in physical activity.Among various interventions,the Nutrifit program was recently conducted in Thailand and found to improve health related fitness in children,The development of more effective interventions and approaches is a major challege in this field today.

  1. Crystallizing hard-sphere glasses by doping with active particles.

    Science.gov (United States)

    Ni, Ran; Cohen Stuart, Martien A; Dijkstra, Marjolein; Bolhuis, Peter G

    2014-09-21

    Crystallization and vitrification are two different routes to form a solid. Normally these two processes suppress each other, with the glass transition preventing crystallization at high density (or low temperature). This is even true for systems of colloidal hard spheres, which are commonly used as building blocks for novel functional materials with potential applications, e.g. photonic crystals. By performing Brownian dynamics simulations of glassy systems consisting of mixtures of active and passive hard spheres, we show that the crystallization of such hard-sphere glasses can be dramatically promoted by doping the system with small amounts of active particles. Surprisingly, even hard-sphere glasses of packing fraction up to ϕ = 0.635 crystallize, which is around 0.5% below the random close packing at ϕ ≃ 0.64. Our results suggest a novel way of fabricating crystalline materials from (colloidal) glasses. This is particularly important for materials that get easily kinetically trapped in glassy states, and the crystal nucleation hardly occurs.

  2. Synthesis, crystal structure and biological activity of novel diester cyclophanes

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Pengfei; Yang, Bingqin; Fang, Xianwen; Cheng, Zhao; Yang, Meipan, E-mail: yangbq@nwu.edu.cn [Department of Chemistry, Key Laboratory of Synthetic and Natural Functional Molecule Chemistry, Northwest University, Shaanxi (China)

    2012-10-15

    A series of novel diester cyclophanes was synthesized by esterification of 1,2-benzenedicarbonyl chloride with eight different diols under high dilution conditions. The structures of the compounds were verified by elemental analysis, {sup 1}H nuclear magnetic resonance (NMR), IR spectroscopy and high resolution mass spectrometry (HRMS). The crystal structures of two compounds were characterized by single crystal X-ray diffractometry (XRD). All the new cyclophanes were evaluated for biological activities and the results showed that some of these compounds have low antibacterial or antifungal activities (author)

  3. Downstream Processability of Crystal Habit-Modified Active Pharmaceutical Ingredient

    DEFF Research Database (Denmark)

    Pudasaini, Nawin; Upadhyay, Pratik Pankaj; Parker, Christian Richard

    2017-01-01

    Efficient downstream processing of active pharmaceutical ingredients (APIs) can depend strongly on their particulate properties, such as size and shape distributions. Especially in drug products with high API content, needle-like crystal habit of an API may show compromised flowability and tablet......Efficient downstream processing of active pharmaceutical ingredients (APIs) can depend strongly on their particulate properties, such as size and shape distributions. Especially in drug products with high API content, needle-like crystal habit of an API may show compromised flowability...

  4. Two Beam Energy Exchange in Hybrid Liquid Crystal Cells with Photorefractive Field Controlled Boundary Conditions (Postprint)

    Science.gov (United States)

    2016-09-12

    AFRL-RX-WP-JA-2017-0209 TWO BEAM ENERGY EXCHANGE IN HYBRID LIQUID CRYSTAL CELLS WITH PHOTOREFRACTIVE FIELD CONTROLLED BOUNDARY...DATES COVERED (From - To) 29 August 2016 Interim 26 October 2015 – 29 July 2016 4. TITLE AND SUBTITLE TWO BEAM ENERGY EXCHANGE IN HYBRID LIQUID... energy gain when two light beams intersect in a hybrid nematic liquid crystal (LC) cell with photorefractive crystalline substrates. A periodic space

  5. Dispersion of optical activity of magnesium sulfite hexahydrate single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Dimov, T; Bunzarov, Zh; Iliev, I; Petkova, P; Tzoukrovski, Y, E-mail: dimov@shu-bg.ne

    2010-11-01

    The magnesium sulfite hexahydrate (MgSO{sub 3}.6H{sub 2}O) crystals are unique because they are the only representative (with sodium periodate) of the crystallographic class C{sub 3} (without a center of symmetry). The crystal symmetry suggests presence of nonlinearity, piezo- and pyro-electric properties and gyrotropy as well. Single crystals of MgSO{sub 3}.6H{sub 2}O (pure and doped with Ni, Co and Zn) for the time being are grown only by the original method developed in the Laboratory for Crystal growth at the Faculty of Physics in Sofia University. The first results of optical activity of pure MgSO{sub 3}.6H{sub 2}O and Zn doped MgSO{sub 3}.6H{sub 2}O crystals are described and analyzed in a wide spectral range. The optical activity manifests itself in the direction (0001) as a rotation of the polarization plane.

  6. Study of Radiation Damage in Lead Tungstate Crystals Using Intense High Energy Beams

    CERN Document Server

    Batarin, V; Butler, J; Cheung, H; Datsko, V S; Davidenko, A; Derevshchikov, A A; Dzhelyadin, R I; Fomin, Y; Frolov, V; Goncharenko, Yu M; Grishin, V; Kachanov, V A; Khodyrev, V Yu; Khroustalev, K; Konoplyannikov, A K; Konstantinov, A S; Kravtsov, V; Kubota, Y; Leontiev, V M; Lukanin, V S; Maisheev, V; Matulenko, Yu A; Melnik, Yu M; Meshchanin, A P; Mikhalin, N; Minaev, N G; Mochalov, V; Morozov, D A; Mountain, R; Nogach, L V; Pikalov, V A; Ryazantsev, A; Semenov, P A; Shestermanov, K E; Soloviev, L; Solovyanov, V L; Stone, S; Ukhanov, M N; Uzunian, A V; Vasilev, A; Yakutin, A; Yarba, J V

    2003-01-01

    We report on the effects of radiation on the light output of lead tungstate crystals. The crystals were irradiated by pure, intense high energy electron and hadron beams as well as by a mixture of hadrons, neutrons and gammas. The crystals were manufactured in Bogoroditsk, Apatity (both Russia), and Shanghai (China). These studies were carried out at the 70-GeV proton accelerator in Protvino.

  7. Study of radiation damage in lead tungstate crystals using intense high-energy beams

    Energy Technology Data Exchange (ETDEWEB)

    Batarin, V.A.; Brennan, T.; Butler, J.; Cheung, H.; Datsko, V.S.; Davidenko, A.M.; Derevschikov, A.A.; Dzhelyadin, R.I.; Fomin, Y.V.; Frolov, V.; Goncharenko, Y.M.; Grishin, V.N.; Kachanov, V.A.; Khodyrev, V.Y.; Khroustalev, K.; Konoplyannikov, A.K.; Konstantinov, A.S.; Kravtsov, V.I.; Kubota, Y.; Leontiev, V.M.; Lukanin, V.S.; Maisheev, V.A.; Matulenko, Y.A.; Melnick, Y.M.; Meschanin, A.P.; Mikhalin, N.E.; Minaev, N.G.; Mochalov, V.V.; Morozov, D.A.; Mountain, R.; Nogach, L.V.; Pikalov, V.A.; Ryazantsev, A.V.; Semenov, P.A. E-mail: semenov@mx.ihep.su; Shestermanov, K.E.; Soloviev, L.F.; Solovianov, V.L.; Stone, S.; Ukhanov, M.N.; Uzunian, A.V.; Vasiliev, A.N.; Yakutin, A.E.; Yarba, J

    2003-10-21

    We report on the effects of radiation on the light output of lead tungstate crystals. The crystals were irradiated by pure, intense high-energy electron and hadron beams as well as by a mixture of hadrons, neutrons and gammas. The crystals were manufactured in Bogoroditsk, Apatity (both Russia), and Shanghai (China). These studies were carried out at the 70-GeV proton accelerator in Protvino.

  8. Enhanced Gas-Sensing Properties of the Hierarchical TiO₂ Hollow Microspheres with Exposed High-Energy {001} Crystal Facets.

    Science.gov (United States)

    Yang, Yong; Liang, Yan; Wang, Guozhong; Liu, Liangliang; Yuan, Cailei; Yu, Ting; Li, Qinliang; Zeng, Fanyan; Gu, Gang

    2015-11-11

    Anatase hierarchical TiO2 with innovative designs (hollow microspheres with exposed high-energy {001} crystal facets, hollow microspheres without {001} crystal facets, and solid microspheres without {001} crystal facets) were synthesized via a one-pot hydrothermal method and characterized. Based on these materials, gas sensors were fabricated and used for gas-sensing tests. It was found that the sensor based on hierarchical TiO2 hollow microspheres with exposed high-energy {001} crystal facets exhibited enhanced acetone sensing properties compared to the sensors based on the other two materials due to the exposing of high-energy {001} crystal facets and special hierarchical hollow structure. First-principle calculations were performed to illustrate the sensing mechanism, which suggested that the adsorption process of acetone molecule on TiO2 surface was spontaneous, and the adsorption on high-energy {001} crystal facets would be more stable than that on the normally exposed {101} crystal facets. Further characterization indicated that the {001} surface was highly reactive for the adsorption of active oxygen species, which was also responsible for the enhanced sensing performance. The present studies revealed the crystal-facets-dependent gas-sensing properties of TiO2 and provided a new insight into improving the gas sensing performance by designing hierarchical hollow structure with special-crystal-facets exposure.

  9. Electronic excitation energies in crystals of PETN, RDX and HMX

    Science.gov (United States)

    Mukhanov, A. E.

    2014-05-01

    The key role in the model of detonation based on metallization of an explosive plays a fundamental band gap of a molecular crystal. For determining it in a shocked crystal prerequisite calculation for perfect PETN, RDX, and HMX is performed at 0K. Densities of states for these explosives are obtained and fundamental gaps are determined. Calculations are done within the framework of the Density Functional Theory and its planewave and pseudopotential implementation in the ABINIT package.

  10. Solar energy education. Renewable energy activities for general science

    Energy Technology Data Exchange (ETDEWEB)

    1985-01-01

    Renewable energy topics are integrated with the study of general science. The literature is provided in the form of a teaching manual and includes such topics as passive solar homes, siting a home for solar energy, and wind power for the home. Other energy topics are explored through library research activities. (BCS)

  11. Solar Energy Education. Renewable energy activities for biology

    Energy Technology Data Exchange (ETDEWEB)

    1982-01-01

    An instructional aid for teachers is presented that will allow biology students the opportunity to learn about renewable energy sources. Some of the school activities include using leaves as collectors of solar energy, solar energy stored in wood, and a fuel value test for green and dry woods. A study of organic wastes as a source of fuel is included. (BCS)

  12. Equilibrium fluid-crystal interfacial free energy of bcc-crystallizing aqueous suspensions of polydisperse charged spheres.

    Science.gov (United States)

    Palberg, Thomas; Wette, Patrick; Herlach, Dieter M

    2016-02-01

    The interfacial free energy is a central quantity in crystallization from the metastable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous work, from these data effective nonequilibrium values for the interfacial free energy between the emerging bcc nuclei and the adjacent melt in dependence on the chemical potential difference between melt phase and crystal phase were derived using classical nucleation theory (CNT). A strictly linear increase of the interfacial free energy was observed as a function of increased metastability. Here, we further analyze these data for five aqueous suspensions of charged spheres and one binary mixture. We utilize a simple extrapolation scheme and interpret our findings in view of Turnbull's empirical rule. This enables us to present the first systematic experimental estimates for a reduced interfacial free energy, σ(0,bcc), between the bcc-crystal phase and the coexisting equilibrium fluid. Values obtained for σ(0,bcc) are on the order of a few k(B)T. Their values are not correlated to any of the electrostatic interaction parameters but rather show a systematic decrease with increasing size polydispersity and a lower value for the mixture as compared to the pure components. At the same time, σ(0) also shows an approximately linear correlation to the entropy of freezing. The equilibrium interfacial free energy of strictly monodisperse charged spheres may therefore be still greater.

  13. Channeling of high-energy particles in bent crystals - Experiments at the CERN SPS

    Science.gov (United States)

    Baurichter, A.; Biino, C.; Clément, M.; Doble, N.; Elsener, K.; Fidecaro, G.; Freund, A.; Gatignon, L.; Grafström, P.; Gyr, M.; Hage-Ali, M.; Herr, W.; Keppler, P.; Kirsebom, K.; Klem, J.; Major, J.; Medenwaldt, R.; Mikkelsen, U.; Møller, S. P.; Siffert, P.; Uggerhøj, E.; Vilakazi, Z. Z.; Weisse, E.

    2000-04-01

    During the latest decade, experiments have been performed at the CERN SPS to investigate the use of high-energy channeled nuclei in bent crystals for extraction, beam splitting and beam bending. An understanding of channeling in a bent crystal with extraction and deflection efficiencies for different energies, crystal types and ions has been developed. Furthermore, the long-standing question of radiation damage has been addressed with encouraging outcome. This makes extrapolations possible for the construction of, e.g., an extraction device for the LHC at CERN, RHIC at Brookhaven or new splitting elements in high-energy beams.We present the main results obtained and discuss existing and future applications of bent crystals in high-energy physics.

  14. Measurement of pair-production by high energy photons in an aligned tungsten crystal

    Science.gov (United States)

    Moore, R.; Parker, M. A.; Baurichter, A.; Kirsebom, K.; Medenwaldt, R.; Mikkelsen, U.; Møller, S. P.; Uggerhøj, E.; Worm, T.; Doble, N.; Elsener, K.; Ballestrero, S.; Sona, P.; Strakhovenko, V. M.; Biino, C.; Vilakazi, Z. Z.

    1996-10-01

    A new measurement has been made of the rate of pair-production in a 3.2 mm thick tungsten crystal, exposed to photons with energies in the range 10 to 150 GeV, for angles of incidence up to 10 mrad from the crystal axis. A strong enhancement of the pair-production rate is observed when the beam is aligned along the crystal axis, as compared to a random orientation. This effect can be exploited in the NA48 CP-violation experiment by using a thin crystal rather than an amorphous material to convert photons, thus minimising the scattering of kaons in the converter.

  15. Energy Radiation of the Active Galactic Nuclei

    Institute of Scientific and Technical Information of China (English)

    TANG Zhi-Ming; WANG Yong-Jiu

    2004-01-01

    In the Hellings-Nordtvedt theory, we obtain some expressions of energy radiation and mass defect effect for a kind of the active galactic nuclei, which is meaningful to calculating the energy radiation in the procession of forming this kind of celestial bodies. This calculation can give some interpretation for energy source of the jet from the active galactic nuclei.

  16. A study on dual readout crystal calorimeter for hadron and jet energy measurement at a future lepton collider

    Energy Technology Data Exchange (ETDEWEB)

    Yeh, G.P.; /Fermilab

    2010-01-01

    Studies of requirements and specifications of crystals are necessary to develop a new generation of crystals for dual readout crystal hadron or total absorption calorimeter. This is a short and basic study of the characteristics and hadron energy measurement of PbWO4 and BGO crystals for scintillation and Cerenkov Dual Readout hadron calorimeter.

  17. On the energy dependence of proton beam extraction with a bent crystal

    Science.gov (United States)

    Arduini, G.; Elsener, K.; Fidecaro, G.; Gyr, M.; Herr, W.; Klem, J.; Mikkelsen, U.; Weisse, E.

    1998-03-01

    Proton beam extraction from the CERN SPS by means of a bent silicon crystal is reported at three different energies, 14 GeV, 120 GeV and 270 GeV. The experimental results are compared to computer simulations which contain a sound model of the SPS accelerator as well as the channeling phenomena in bent crystals. The overall energy dependence of crystal assisted proton beam extraction is understood and provides the basis to discuss such a scheme for future accelerators. © 1998

  18. Outer Continental Shelf Active Renewable Energy Leases

    Data.gov (United States)

    Bureau of Ocean Energy Management, Department of the Interior — Active renewable energy leasing areas on the Atlantic OCS - currently Cape Wind offshore Cape Cod Massachusetts, Rhode Island / Massachusetts (RIMA), Delaware,...

  19. Electrical activation of ultralow energy As implants in Si

    Science.gov (United States)

    Whelan, S.; Privitera, V.; Mannino, G.; Italia, M.; Bongiorno, C.; La Magna, A.; Napolitani, E.

    2001-10-01

    Arsenic implants performed in Si at ultralow energy have been extensively studied with structural, chemical, and electrical analysis. The near-surface damage annealing and its influence on the electrical activation of ultrashallow As in Si as a function of the anneal ambient has been investigated. Double alignment medium energy ion scattering, high resolution transmission electron microscopy, and low energy secondary ion mass spectrometry have been used to assess the dopant behavior and crystal recovery in the near-surface regions. The electrical activation of As in Si has been measured with spreading resistance profiling, four point probe, and van der Pauw methods. Major redistribution of the dopant into the SiO2-Si interface region occurred during crystal regrowth of the damaged Si layer. An inactive meta-stable As solid solution was formed in the near-surface region after amorphous layer regrowth. Electrical activation of the dopant occurred upon dissociation of the As solid solution, when the dopant concentration fell to the steady state level. The As diffusion observed has been shown to be enhanced for short (10 s) anneal times at 1100 °C. When annealing at high temperature in an oxidizing ambient the dopant is retained at a high concentration in the solid and a higher level of electrical activation is observed. Significant outdiffusion of the dopant is observed during high temperature annealing in nonoxidizing conditions which reduced the level of activation.

  20. Enhanced Catalysis Activity in a Coordinatively Unsaturated Cobalt-MOF Generated via Single-Crystal-to-Single-Crystal Dehydration.

    Science.gov (United States)

    Ren, Hai-Yun; Yao, Ru-Xin; Zhang, Xian-Ming

    2015-07-06

    Hydrothermal reaction of Co(NO3)2 and terphenyl-3,2",5",3'-tetracarboxyate (H4tpta) generated Co3(OH)2 chains based 3D coordination framework Co3(OH)2(tpta)(H2O)4 (1) that suffered from single-crystal-to-single-crystal dehydration by heating at 160 °C and was transformed into dehydrated Co3(OH)2(tpta) (1a). During the dehydration course, the local coordination environment of part of the Co atoms was transformed from saturated octahedron to coordinatively unsaturated tetrahedron. Heterogenous catalytic experiments on allylic oxidation of cyclohexene show that dehydrated 1a has 6 times enhanced catalytic activity than as-synthesized 1 by using tert-butyl hydroperoxide (t-BuOOH) as oxidant. The activation energy for the oxidation of cylcohexene with 1a catalyst was 67.3 kJ/mol, far below the value with 1 catalysts, which clearly suggested that coordinatively unsaturated Co(II) sites in 1a have played a significant role in decreasing the activation energy. It is interestingly found that heterogeneous catalytic oxidation of cyclohexene in 1a not only gives the higher conversion of 73.6% but also shows very high selectivity toward 2-cyclohexene-1-one (ca. 64.9%), as evidenced in high turnover numbers (ca. 161) based on the open Co(II) sites of 1a catalyst. Further experiments with a radical trap indicate a radical chain mechanism. This work demonstrates that creativity of coordinatively unsaturated metal sites in MOFs could significantly enhance heterogeneous catalytic activity and selectivity.

  1. Combining flat crystals, bent crystals and compound refractive lenses for high-energy X-ray optics.

    Science.gov (United States)

    Shastri, S D

    2004-03-01

    Compound refractive lenses (CRLs) are effective for collimating or focusing high-energy X-ray beams (50-100 keV) and can be used in conjunction with crystal optics in a variety of configurations, as demonstrated at the 1-ID undulator beamline of the Advanced Photon Source. As a primary example, this article describes the quadrupling of the output flux when a collimating CRL, composed of cylindrical holes in aluminium, is inserted between two successive monochromators, i.e. a modest-energy-resolution premonochromator followed by a high-resolution monochromator. The premonochromator is a cryogenically cooled divergence-preserving bent double-Laue Si(111) crystal device delivering an energy width DeltaE/E approximately 10(-3), which is sufficient for most experiments. The high-resolution monochromator is a four-reflection flat Si(111) crystal system resembling two channel-cuts in a dispersive arrangement, reducing the bandwidth to less than 10(-4), as required for some applications. Tests with 67 and 81 keV photon energies show that the high-resolution monochromator, having a narrow angular acceptance of a few microradians, exhibits a fourfold throughput enhancement due to the insertion of a CRL that reduces the premonochromatized beam's vertical divergence from 29 micro rad to a few microradians. The ability to focus high-energy X-rays with CRLs having long focal lengths (tens of meters) is also shown by creating a line focus of 70-90 micro m beam height in the beamline end-station with both the modest-energy-resolution and the high-energy-resolution monochromatic X-rays.

  2. Synthesis, XRD crystal structure, spectroscopic characterization (FT-IR, 1H and 13C NMR), DFT studies, chemical reactivity and bond dissociation energy studies using molecular dynamics simulations and evaluation of antimicrobial and antioxidant activities of a novel chalcone derivative, (E)-1-(4-bromophenyl)-3-(4-iodophenyl)prop-2-en-1-one

    Science.gov (United States)

    Zainuri, D. Alwani; Arshad, Suhana; Khalib, N. Che; Razak, I. Abdul; Pillai, Renjith Raveendran; Sulaiman, S. Fariza; Hashim, N. Shafiqah; Ooi, K. Leong; Armaković, Stevan; Armaković, Sanja J.; Panicker, C. Yohannan; Van Alsenoy, C.

    2017-01-01

    In the present study, the title compound named as (E)-1-(4-bromophenyl)-3-(4-iodophenyl)prop-2-en-1-one was synthesized and structurally characterized by single-crystal X-ray diffraction. The compound crystallizes in the monoclinic system with P21/c space group with the unit cell parameters of a = 16.147 (2) Å, b = 14.270 (2) Å, c = 5.9058 (9) Å, β = 92.577 (3)° and Z = 4. The molecular geometry obtained from X-Ray structure determination was optimized by Density Functional Theory (DFT) using B3LYP/6-31G+(d, p)/Lanl2dz(f) method in the ground state. The IR spectrum was recorded and interpreted in details with the aid of Density Functional Theory (DFT) calculations and Potential Energy Distribution (PED) analysis. In order to investigate local reactivity properties of the title molecule, we have conducted DFT calculations of average local ionization energy surface and Fukui functions which were mapped to the electron density surface. In order to predict the open air stability and possible degradation properties, within DFT approach, we have also calculated bond dissociation energies. 1H and 13C NMR spectra were recorded and chemical shifts were calculated theoretically and compared with the experimental values. In addition, in vitro antimicrobial results show that the title compound has great potential of antibacterial activity against Staphylococcus aureus, Staphylococcus epidermidis and Micrococcus luteus bacteria and antifungal activity against Candida albicans in comparison to some reported chalcone derivatives. Antioxidant studies revealed the highest metal chelating activity of this compound.

  3. Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction.

    Science.gov (United States)

    Whittleton, Sarah R; Otero-de-la-Roza, A; Johnson, Erin R

    2017-02-14

    Accurate energy ranking is a key facet to the problem of first-principles crystal-structure prediction (CSP) of molecular crystals. This work presents a systematic assessment of B86bPBE-XDM, a semilocal density functional combined with the exchange-hole dipole moment (XDM) dispersion model, for energy ranking using 14 compounds from the first five CSP blind tests. Specifically, the set of crystals studied comprises 11 rigid, planar compounds and 3 co-crystals. The experimental structure was correctly identified as the lowest in lattice energy for 12 of the 14 total crystals. One of the exceptions is 4-hydroxythiophene-2-carbonitrile, for which the experimental structure was correctly identified once a quasi-harmonic estimate of the vibrational free-energy contribution was included, evidencing the occasional importance of thermal corrections for accurate energy ranking. The other exception is an organic salt, where charge-transfer error (also called delocalization error) is expected to cause the base density functional to be unreliable. Provided the choice of base density functional is appropriate and an estimate of temperature effects is used, XDM-corrected density-functional theory is highly reliable for the energetic ranking of competing crystal structures.

  4. IGNITION ACTIVATION ENERGY OF MATERIALS BASED

    OpenAIRE

    Peter RANTUCH; Igor WACHTER; Ivan HRUŠOVSKÝ; Balog, Karol

    2016-01-01

    This contribution is aimed to compare the values of the ignition activation energies of two types of polyamide – Slovamid 6 FRB and Slovamid GF 50 LTS. Samples were isothermally stressed at five different temperatures between 500 °C a 550 °C, while the time to initiation of the flame combustion was monitored. Subsequently from the measured times were compiled Arrhenius plots under which activation energy of ignition of both polymers were calculated. The values of activation energies were 106 ...

  5. Energy loss distributions of 7 TeV protons axially channeled in the bent Si crystal

    Science.gov (United States)

    Stojanov, Nace; Petrović, Srdjan

    2016-04-01

    In this article, the energy loss distributions of relativistic protons axially channeled in the bent Si crystal are studied. The crystal thickness is equal to 1 mm, which corresponds to the reduced crystal thickness, Λ, equal to 1.22, whereas the bending angle, α, was varied from 0 to 30 μrad. The proton energy of 7 TeV was chosen in accordance with the concept of using the bent crystals as a tool for selective deflection of the beam halo particles from the LUA9 experiment at LHC. For the continuum interaction potential of the proton and the crystal the Molière's expression was used and the energy loss of a proton was calculated by applying the trajectory dependent stopping power model. Further, the uncertainness of the scattering angle of the proton caused by its collisions with the electrons of the crystal and the divergence of the proton beam were taken into account. The energy loss distribution of the channeled protons was obtained via the numerical solution of the proton equations of motion in the transverse plane and the computer simulation method. The analysis of the obtained theoretical data shows that the shape of the energy loss distribution strongly depends on the horizontal or vertical direction of the curvature of the crystal. The number of dechanneled protons as a function of the bending angle also strongly depends on the direction of the crystal's curvature. As a result, the dechanneling rates and ranges, obtained from the Gompertz type sigmoidal fitting functions, have different sets of values for different bending orientations. We have also studied the influence of the proton beam divergence on the energy loss distribution of channeled protons.

  6. Demonstrating Energy Conversion with Piezoelectric Crystals and a Paddle Fan

    Science.gov (United States)

    Rakbamrung, Prissana; Putson, Chatchai; Muensit, Nantakan

    2014-01-01

    A simple energy conversion system--particularly, the conversion of mechanical energy into electrical energy by using shaker flashlights--has recently been presented. This system uses hand generators, consisting of a magnet in a tube with a coil wrapped around it, and acts as an ac source when the magnet passes back and forth through the coil.…

  7. Protein crystallization in stirred systems--scale-up via the maximum local energy dissipation.

    Science.gov (United States)

    Smejkal, Benjamin; Helk, Bernhard; Rondeau, Jean-Michel; Anton, Sabine; Wilke, Angelika; Scheyerer, Peter; Fries, Jacqueline; Hekmat, Dariusch; Weuster-Botz, Dirk

    2013-07-01

    Macromolecular bioproducts like therapeutic proteins have usually been crystallized with µL-scale vapor diffusion experiments for structure determination by X-ray diffraction. Little systematic know-how exists for technical-scale protein crystallization in stirred vessels. In this study, the Fab-fragment of the therapeutic antibody Canakinumab was successfully crystallized in a stirred-tank reactor on a 6 mL-scale. A four times faster onset of crystallization of the Fab-fragment was observed compared to the non-agitated 10 µL-scale. Further studies on a liter-scale with lysozyme confirmed this effect. A 10 times faster onset of crystallization was observed in this case at an optimum stirrer speed. Commonly suggested scale-up criteria (i.e., minimum stirrer speed to keep the protein crystals in suspension or constant impeller tip speed) were shown not to be successful. Therefore, the criterion of constant maximum local energy dissipation was applied for scale-up of the stirred crystallization process for the first time. The maximum local energy dissipation was estimated by measuring the drop size distribution of an oil/surfactant/water emulsion in stirred-tank reactors on a 6 mL-, 100 mL-, and 1 L-scale. A comparable crystallization behavior was achieved in all stirred-tank reactors when the maximum local energy dissipation was kept constant for scale-up. A maximum local energy dissipation of 2.2 W kg(-1) was identified to be the optimum for lysozyme crystallization at all scales under study.

  8. Photocatalytic activity of glass ceramics containing Nasicon-type crystals

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Jie, E-mail: fu@ohara-inc.co.jp [R and D Department, Ohara Inc., Sagamihara-shi, Kanagawa 252-5286 (Japan)

    2013-01-15

    Graphical abstract: Display Omitted Highlights: ► Glass ceramics containing Nasicon-type crystals were prepared. ► The glass ceramics showed photocatalytic activity under UV irradiation. ► Higher activity was observed in the MgTi{sub 4}(PO{sub 4}){sub 6}- and CaTi{sub 4}(PO{sub 4}){sub 6}-containing glass ceramics. -- Abstract: Glass ceramics were prepared by heat-treating MO–TiO{sub 2}–P{sub 2}O{sub 5} (M = Mg, Ca, Sr and Ba) and R{sub 2}O–TiO{sub 2}–P{sub 2}O{sub 5}–SiO{sub 2} (R = Li, Na and K) glasses, and their photocatalytic activity was investigated. The crystalline phases precipitated in the glasses were only Nasicon-type crystals, MTi{sub 4}(PO{sub 4}){sub 6} or RTi{sub 2}(PO{sub 4}){sub 3}. Decomposition experiments of both methylene blue (MB) and acetaldehyde showed that the glass ceramics exhibited effective photocatalytic activity. The activity did not depend on the radius of the M{sup 2+} or R{sup +} ion, and higher activity was observed in the MgTi{sub 4}(PO{sub 4}){sub 6} and CaTi{sub 4}(PO{sub 4}){sub 6} precipitated glass ceramics.

  9. Energy loss distributions of 7 TeV protons channeled in a bent silicon crystals

    Directory of Open Access Journals (Sweden)

    Stojanov Nace

    2013-01-01

    Full Text Available The energy loss distributions of relativistic protons axially channeled through the bent Si crystals, with the constant curvature radius, R = 50 m, are studied here. The proton energy is 7 TeV and the thickness of the crystal is varied from 1 mm to 5 mm, which corresponds to the reduced crystal thickness, L, from 2.1 to 10.6, respectively. The proton energy was chosen in accordance with the large hadron collider project, at the European Organization for Nuclear Research, in Geneva, Switzerland. The energy loss distributions of the channeled protons were generated by the computer simulation method using the numerical solution of the proton equations of motion in the transverse plane. Dispersion of the proton scattering angle caused by its collisions with the crystal’s electrons was taken into account. [Projekat Ministarstva nauke Republike Srbije, br. III 45006

  10. ACTIVATION ENERGY OF DESORPTION OF DIBENZOFURAN ON ACTIVATED CARBONS

    Institute of Scientific and Technical Information of China (English)

    LI Xiang; LI Zhong; XI Hongxia; LUO Lingai

    2004-01-01

    Three kinds of commercial activated carbons, such as Norit RB1, Monolith and Chemviron activated carbons, were used as adsorbents for adsorption of dibenzofuran. The average pore size and specific surface area of these activated carbons were measured. Temperature Programmed Desorption (TPD) experiments were conducted to measure the TPD curves of dibenzofuran on the activated carbons, and then the activation energy for desorption of dibenzofuran on the activated carbons was estimated. The results showed that the Chemviron and the Norit RB1 activated carbon maintained higher specific surface area and larger micropore pore volume in comparison with the Monolith activated carbon, and the activation energy for the desorption of dibenzofuran on these two activated carbons was higher than that on the Monolith activated carbon. The smaller the pore of the activated carbon was, the higher the activated energy of dibenzofuran desorption was.

  11. Active Photonic crystal fibers for high power applications

    DEFF Research Database (Denmark)

    Olausson, Christina Bjarnal Thulin

    . This plays an important role in high power lasers and ampliers with respect to efficiency, packaging, and thermal handling. The third part of the work has involved developing tools for characterizing the mode quality and stability of large core bers. Stable, single-mode bers with larger cores are essential......The photonic crystal ber technology provides means to realize bers optimized for high power operation, due to the large single-mode cores and the unique design exibility of the microstructure. The work presented in this thesis focuses on improving the properties of active photonic crystal bers...... for high power ber lasers and ampliers, and on adding new functionality to the fibers - all with the purpose of pushing the technology towards high powers. The first part of the work has been to investigate photo darkening, the mitigation of which is crucial in the quest for higher powers. The work has...

  12. Results on damage induced by high-energy protons in LYSO calorimeter crystals

    CERN Document Server

    Dissertori, G

    2014-01-01

    Lutetium-Yttrium Orthosilicate doped with Cerium (LYSO:Ce), as a bright scintillating crystal, is a candidate for calorimetry applications in strong ionizing-radiation fields and large high-energy hadron fluences as are expected at the CERN Large Hadron Collider after the planned High-Luminosity upgrade. There, proton-proton collisions will produce fast hadron fluences up to ~5E14/cm^2 in the large-rapidity regions of the calorimeters. The performance of LYSO:Ce has been investigated, after exposure to different fluences of 24 GeV/c protons. Measured changes in optical transmission as a function of proton fluence are presented, and the evolution over time due to spontaneous recovery at room temperature is studied. The activation of materials will also be an issue in the described environment. Studies of the ambient dose induced by LYSO and its evolution with time, in comparison with other scintillating crystals, have also been performed through measurements and FLUKA simulations.

  13. Molecular Dynamics Studies of Energy Transfer Processes in Crystal Systems.

    Science.gov (United States)

    1984-11-30

    Computer molecular dynamics studies have been carried out on the problem of attaining a fundamental understanding of shock-induced initiation of...intramolecular energy exchange in shock-loaded systems are presented. Originator-supplied keywords include: Molecular dynamics , Energy transfer, Shock front, Shock wave, Explosives, Shock structure.

  14. Hybrid energy harvesting using active thermal backplane

    Science.gov (United States)

    Kim, Hyun-Wook; Lee, Dong-Gun

    2016-04-01

    In this study, we demonstrate the concept of a new hybrid energy harvesting system by combing solar cells with magneto-thermoelectric generator (MTG, i.e., thermal energy harvesting). The silicon solar cell can easily reach high temperature under normal operating conditions. Thus the heated solar cell becomes rapidly less efficient as the temperature of solar cell rises. To increase the efficiency of the solar cell, air or water-based cooling system is used. To surpass conventional cooling devices requiring additional power as well as large working space for air/water collectors, we develop a new technology of pairing an active thermal backplane (ATB) to solar cell. The ATB design is based on MTG technology utilizing the physics of the 2nd order phase transition of active ferromagnetic materials. The MTG is cost-effective conversion of thermal energy to electrical energy and is fundamentally different from Seebeck TEG devices. The ATB (MTG) is in addition to being an energy conversion system, a very good conveyor of heat through both conduction and convection. Therefore, the ATB can provide dual-mode for the proposed hybrid energy harvesting. One is active convective and conductive cooling for heated solar cell. Another is active thermal energy harvesting from heat of solar cell. These novel hybrid energy harvesting device have potentially simultaneous energy conversion capability of solar and thermal energy into electricity. The results presented can be used for better understanding of hybrid energy harvesting system that can be integrated into commercial applications.

  15. BRIEF REPORT OF ACTIVE CONTROLLED AND OBSERVABLE PROTEIN CRYSTALLIZATION FACILITY

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    @@ There are two tendency of development on space protein crystal growth facility.Increase the number of samples, for commercial purpose, or observe and control the crystallization process, for study of crystallization process.

  16. Observation of nuclear dechanneling length reduction for high energy protons in a short bent crystal

    Directory of Open Access Journals (Sweden)

    W. Scandale

    2015-04-01

    Full Text Available Deflection of 400 GeV/c protons by a short bent silicon crystal was studied at the CERN SPS. It was shown that the dechanneling probability increases while the dechanneling length decreases with an increase of incident angles of particles relative to the crystal planes. The observation of the dechanneling length reduction provides evidence of the particle population increase at the top levels of transverse energies in the potential well of the planar channels.

  17. Crystal effects in the neutralization of He+ ions in the low energy ion scattering regime.

    Science.gov (United States)

    Primetzhofer, D; Markin, S N; Juaristi, J I; Taglauer, E; Bauer, P

    2008-05-30

    Investigating possible crystal effects in ion scattering from elemental surfaces, measurements of the positive ion fraction P+ are reported for He+ ions scattered from single and polycrystalline Cu surfaces. In the Auger neutralization regime, the ion yield is determined by scattering from the outermost atomic layer. For Cu(110) P+ exceeds that for polycrystalline Cu by up to a factor of 2.5, thus exhibiting a strong crystal effect. It is much less pronounced at higher energies, i.e., in the reionization regime. However, there a completely different angular dependence of the ion yield is observed for poly- and single crystals, due to massive subsurface contributions in nonchanneling directions.

  18. ESR studies of high-energy phosphorus-ion implanted synthetic diamond crystals

    Energy Technology Data Exchange (ETDEWEB)

    Isoya, J. [University of Library and Information Science, Tsukuba, Ibaraki (Japan); Kanda, H.; Morita, Y.; Ohshima, T.

    1997-03-01

    Phosphorus is among potential n-type dopants in diamond. High pressure synthetic diamond crystals of type IIa implanted with high energy (9-18 MeV) phosphorus ions have been studied by using electron spin resonance (ESR) technique. The intensity and the linewidth of the ESR signal attributed to the dangling bond of the amorphous phase varied with the implantation dose, suggesting the nature of the amorphization varies with the dose. The ESR signals of point defects have been observed in the low dose as-implanted crystals and in the high dose crystals annealed at high temperature and at high pressure. (author)

  19. Active Matter: Liquid-Crystal Hydrodynamics With a Difference

    Science.gov (United States)

    Ramaswamy, Sriram

    2011-07-01

    Coherently moving flocks of beasts, birds and bacteria are an example of polar nematic liquid-crystalline order in the living world. The highly ordered local structures seen in the configurations of the biopolymeric filaments, energized by molecular motors, in the cytoskeleton of a living cell are another example; and chemically or mechanically agitated orientable particles such as catalytic colloidal rods or monolayers of macroscopic bits of wire are a third. There has been a great deal of progress in understanding the states, phase transitions, and fluctuations of these nonequilibrium systems, known broadly as Active Matter, and the methods used are a nice generalization of the hydrodynamic approach to liquid crystals. Among the interesting results that have emerged are some curious instabilities in bulk as well as thin-film geometries; the peculiar kinetics of domain growth of active nematics; anomalies in the dynamics of a stiff filament in an active medium, and the twisted instabilities of chiral active liquid crystals. My talk will provide some background, summarize the achievements of the field, including those of our group, and identify open problems and future directions.

  20. Computing dispersive, polarizable, and electrostatic shifts of excitation energy in supramolecular systems: PTCDI crystal.

    Science.gov (United States)

    Megow, Jörg

    2016-09-07

    The gas-to-crystal-shift denotes the shift of electronic excitation energies, i.e., the difference between ground and excited state energies, for a molecule transferred from the gas to the bulk phase. The contributions to the gas-to-crystal-shift comprise electrostatic as well as inductive polarization and dispersive energy shifts of the molecular excitation energies due to interaction with environmental molecules. For the example of 3,4,9,10-perylene-tetracarboxylic-diimide (PTCDI) bulk, the contributions to the gas-to-crystal shift are investigated. In the present work, electrostatic interaction is calculated via Coulomb interaction of partial charges while inductive and dispersive interactions are obtained using respective sum over states expressions. The coupling of higher transition densities for the first 4500 excited states of PTCDI was computed using transition partial charges based on an atomistic model of PTCDI bulk obtained from molecular dynamics simulations. As a result it is concluded that for the investigated model system of a PTCDI crystal, the gas to crystal shift is dominated by dispersive interaction.

  1. Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding.

    Science.gov (United States)

    Peach, Megan L; Cachau, Raul E; Nicklaus, Marc C

    2017-02-24

    In this review, we address a fundamental question: What is the range of conformational energies seen in ligands in protein-ligand crystal structures? This value is important biophysically, for better understanding the protein-ligand binding process; and practically, for providing a parameter to be used in many computational drug design methods such as docking and pharmacophore searches. We synthesize a selection of previously reported conflicting results from computational studies of this issue and conclude that high ligand conformational energies really are present in some crystal structures. The main source of disagreement between different analyses appears to be due to divergent treatments of electrostatics and solvation. At the same time, however, for many ligands, a high conformational energy is in error, due to either crystal structure inaccuracies or incorrect determination of the reference state. Aside from simple chemistry mistakes, we argue that crystal structure error may mainly be because of the heuristic weighting of ligand stereochemical restraints relative to the fit of the structure to the electron density. This problem cannot be fixed with improvements to electron density fitting or with simple ligand geometry checks, though better metrics are needed for evaluating ligand and binding site chemistry in addition to geometry during structure refinement. The ultimate solution for accurately determining ligand conformational energies lies in ultrahigh-resolution crystal structures that can be refined without restraints.

  2. Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept

    Directory of Open Access Journals (Sweden)

    D.M. Bercha

    2015-09-01

    Full Text Available The order-disorder type phase transition caused by the vibronic interaction (collective Jahn-Teller effect in a monoclinic CuInP2S6 crystal is analyzed. For this purpose, a trigonal protostructure model of CuInP2S6 is created, through a slight change in the crystal lattice parameters of the CuInP2S6 paraelectric phase. In parallel to the group-theoretical analysis, the DFT-based ab initio band structure calculations of the CuInP2S6 protostructure, para-, and ferriphases are performed. Using the elementary energy bands concept, a part of the band structure from the vicinity of the forbidden energy gap, which is created by the d-electron states of copper has been related with a certain Wyckoff position where the Jahn-Teller's centers are localized. A construction procedure of the vibronic potential energy matrix is generalized for the case of crystal using the elementary energy bands concept and the group theoretical method of invariants. The procedure is illustrated by the creation of the adiabatic potentials of the Γ5-Γ5 vibronic coupling for the protostructure and paraphase of the CuInP2S6 crystal. A structure of the obtained adiabatic potentials is analyzed, followed by conclusions on their transformation under a phase transition and the discussion on the possibility for the spontaneous polarization to arise in this crystal.

  3. Solar Energy Education. Renewable energy activities for earth science

    Energy Technology Data Exchange (ETDEWEB)

    1980-01-01

    A teaching manual is provided to aid teachers in introducing renewable energy topics to earth science students. The main emphasis is placed on solar energy. Activities for the student include a study of the greenhouse effect, solar gain for home heating, measuring solar radiation, and the construction of a model solar still to obtain fresh water. Instructions for the construction of apparatus to demonstrate a solar still, the greenhouse effect and measurement of the altitude and azimuth of the sun are included. (BCS)

  4. IGNITION ACTIVATION ENERGY OF MATERIALS BASED

    Directory of Open Access Journals (Sweden)

    Peter RANTUCH

    2016-06-01

    Full Text Available This contribution is aimed to compare the values of the ignition activation energies of two types of polyamide – Slovamid 6 FRB and Slovamid GF 50 LTS. Samples were isothermally stressed at five different temperatures between 500 °C a 550 °C, while the time to initiation of the flame combustion was monitored. Subsequently from the measured times were compiled Arrhenius plots under which activation energy of ignition of both polymers were calculated. The values of activation energies were 106 kJ.mol-1 and 158.0 kJ.mol-1 for Slovamid 6 FRB 4 and Slovamid 6 GF 50 LTS.

  5. A new approach for modelling lattice energy in finite crystal domains

    Science.gov (United States)

    Bilotsky, Y.; Gasik, M.

    2015-09-01

    Evaluation of internal energy in a crystal lattice requires precise calculation of lattice sums. Such evaluation is a problem in the case of small (nano) particles because the traditional methods are usually effective only for infinite lattices and are adapted to certain specific potentials. In this work, a new method has been developed for calculation of lattice energy. The method is a generalisation of conventional geometric probability techniques for arbitrary fixed lattices in a finite crystal domain. In our model, the lattice energy for wide range of two- body central interaction potentials (including long-range Coulomb potential) has been constructed using absolutely convergent sums. No artificial cut-off potential or periodical extension of the domain (which usually involved for such calculations) have been made for calculation of the lattice energy under this approach. To exemplify the applications of these techniques, the energy of Coulomb potential has been plotted as the function of the domain size.

  6. Fluorescence resonance energy transfer between conjugated molecules infiltrated in three-dimensional opal photonic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Zou, Lu; Sui, Ning; Wang, Ying-Hui, E-mail: yinghui_wang@jlu.edu.cn; Qian, Cheng; Ma, Yu-Guang; Zhang, Han-Zhuang, E-mail: zhanghz@jlu.edu.cn

    2015-02-15

    Fluorescence resonance energy transfer (FRET) from Coumarin 6 (C-6) to Sulforhodamine B (S-B) infiltrated into opal PMMA (poly-methyl-methacrylate) photonic crystals (PCs) has been studied in detail. The intrinsic mesh micro-porous structure of opal PCs could increase the luminescent efficiency through inhibiting the intermolecular interaction. Meanwhile, its structure of periodically varying refractive indices could also modify the FRET through affecting the luminescence characteristics of energy donor or energy acceptor. The results demonstrate that the FRET efficiency between conjugated dyes was easily modified by opal PCs. - Highlights: • We investigate the fluorescence resonance energy transfer between two kinds of dyes. • These two kinds of dyes are infiltrated in PMMA opal photonic crystals. • The structure of opal PCs could improve the luminescent characteristics. • The structure of opal PCs could improve the energy transfer characteristics.

  7. Contribution of Disclination Lines to Free Energy of Liquid Crystals in Single-Elastic Constant Approximation

    Institute of Scientific and Technical Information of China (English)

    YANGGuo-Hong; WANGYu-Sheng; DUANYi-Shi

    2004-01-01

    In the light of C-mapping method and topological current theory, the contribution of disclination lines to free energy density of liquid crystals is studied in the single-elastic constant approximation. It is pointed out that the total free energy density can be divided into two parts. One is the usual distorted energy density of director field around the disclination lines. The other is the free energy density of disclination lines themselves, which is shown to be centralized at the disclination lines and to be topologically quantized in the unit of kn/2. The topological quantum numbers are determined by the Hopf indices and Brouwer degrees of the director l~eld at the disclination lines, i.e. the disclination strengths. From the Lagrange's method of multipliers, the equilibrium equation and the molecular field ofliquid crystals are also obtained. The physical meaning of the Lagrangian multiplier is just the distorted energy density.

  8. Contribution of Disclination Lines to Free Energy of Liquid Crystals in Single-Elastic Constant Approximation

    Institute of Scientific and Technical Information of China (English)

    YANG Guo-Hong; WANG Yu-Sheng; DUAN Yi-Shi

    2004-01-01

    In the light of φ-mapping method and topological current theory, the contribution of disclination lines to free energy density of liquid crystals is studied in the single-elastic constant approximation. It is pointed out that the total free energy density can be divided into two parts. One is the usual distorted energy density of director field around the disclination lines. The other is the free energy density of disclination lines themselves, which is shown to be centralized at the disclination lines and to be topologically quantized in the unit of kπ /2. The topological quantum numbers are determined by the Hopf indices and Brouwer degrees of the director field at the disclination lines, i.e. the disclination strengths. From the Lagrange's method of multipliers, the equilibrium equation and the molecular field of liquid crystals are also obtained. The physical meaning of the Lagrangian multiplier is just the distorted energy density.

  9. Relation between stabilization energy, crystal field coefficient and themagnetic exchange interaction for Tb3+ ion

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xiangmu; MA Wenjuan; CUI Shuwen; WANG Lihua

    2006-01-01

    Based on a single ion model, Hamiltonian of the simplest form about magnetocrystalline anisotropy for Tb3+ ion was solved by using the numerical method. The relation between the stabilization energy, crystal field coefficient B20 and the magnetic exchange interaction was studied as temperature approaches to 0K. The results show that the stabilization energy contributed by Tb3+ is linear with crystal field coefficient B20 approximately, but it is insensitive to the change of magnetic exchange interaction for the strong magnetic substancessuch as TbCo5, Tb2Co17 and Tb2Fe14B compounds.

  10. An energy-stable convex splitting for the phase-field crystal equation

    KAUST Repository

    Vignal, P.

    2015-10-01

    Abstract The phase-field crystal equation, a parabolic, sixth-order and nonlinear partial differential equation, has generated considerable interest as a possible solution to problems arising in molecular dynamics. Nonetheless, solving this equation is not a trivial task, as energy dissipation and mass conservation need to be verified for the numerical solution to be valid. This work addresses these issues, and proposes a novel algorithm that guarantees mass conservation, unconditional energy stability and second-order accuracy in time. Numerical results validating our proofs are presented, and two and three dimensional simulations involving crystal growth are shown, highlighting the robustness of the method. © 2015 Elsevier Ltd.

  11. Characterization of PbWO4 crystals for high-energy physics experiments

    Science.gov (United States)

    Kim, M. J.; Park, H.; Kim, H. J.

    2016-09-01

    High-energy physics (HEP) experiments have employed many new types of scintillators. Specifically, bismuth germanate, thallium-doped cesium iodide, and lead tungstate (PbWO4, PWO) have been used for the L3 experiment; CLEO II, Belle and BES-III; and CMS, respectively. PWO has particularly beneficial properties, such as high density, fast decay time, short radiation length and radiation hardness. In this study, we tested the PWO crystals at low temperatures to determine their applicability in future calorimeters. Various crystals from the Proton Antiproton Annihilations at Darmstadt (PANDA) experiment in Giessen, the Bogoroditsk Techno-Chemical Plant (BTCP) in Russia and by Shanghai Institute of Ceramics, Chinese Academy of Sciences (SICCAS) in China were investigated. We studied the scintillation properties of PWO crystals, such as their X-ray luminescence, relative light yields, absolute light yields, energy resolutions, decay times and longitudinal uniformities of their light yields. In addition, we measured the temperature dependences of the light yields and decay times by using a 137Cs γ-ray source. The emission spectra of the PWO crystals consisted of a broad band from 350 nm to 700 nm, and the peak emission wavelength in each spectrum was 420 nm. The emission spectra of the PWO crystals from SICCAS were slightly shifted to longer wavelengths compared with those of the crystals from the other institutions.

  12. Energy loss distributions of relativistic protons axially channeled in a bent silicon crystal

    Science.gov (United States)

    Stojanov, Nace; Petrović, Srdjan; Nešković, Nebojša

    2013-05-01

    A detailed study of the energy loss distributions of the relativistic protons axially channeled in the bent Si crystals is presented in this work. The bending angle was varied from 0 to 20 μrad, while the crystal thickness was equal to 1 mm. The proton energy was chosen to be 7 TeV in accordance with the Large Hadron Collider (LHC) project, at the European Organization for Nuclear Research (CERN), in Geneva, Switzerland. The energy loss distributions of the channeled protons were generated using the numerical solution of the proton equations of motion in the transverse plane and the computer simulation method. An accurate energy loss model was used, which takes into account the trajectory dependence of the energy loss of protons during their motion through the crystal channels. Further, the dispersion of the proton's scattering angle caused by its collisions with the electrons of the crystal and the divergence of the proton beam were taken into account. The calculated dependence of the number of dechanneled protons on the bending angle was excellently fitted by the Gompertz type dechanneling function.

  13. Energy loss distributions of relativistic protons axially channeled in a bent silicon crystal

    Energy Technology Data Exchange (ETDEWEB)

    Stojanov, Nace, E-mail: nacestoj@pmf.ukim.mk [Institute of Physics, Faculty of Natural Sciences and Mathematics, Sts. Cyril and Methodius University, P.O. Box 162, 1000 Skopje (Macedonia, The Former Yugoslav Republic of); Petrović, Srdjan; Nešković, Nebojša [Laboratory of Physics (010), Vinča Institute of Nuclear Sciences, University of Belgrade, P.O. Box 522, 11001 Belgrade (Serbia)

    2013-05-01

    A detailed study of the energy loss distributions of the relativistic protons axially channeled in the bent < 100 > Si crystals is presented in this work. The bending angle was varied from 0 to 20 μrad, while the crystal thickness was equal to 1 mm. The proton energy was chosen to be 7 TeV in accordance with the Large Hadron Collider (LHC) project, at the European Organization for Nuclear Research (CERN), in Geneva, Switzerland. The energy loss distributions of the channeled protons were generated using the numerical solution of the proton equations of motion in the transverse plane and the computer simulation method. An accurate energy loss model was used, which takes into account the trajectory dependence of the energy loss of protons during their motion through the crystal channels. Further, the dispersion of the proton’s scattering angle caused by its collisions with the electrons of the crystal and the divergence of the proton beam were taken into account. The calculated dependence of the number of dechanneled protons on the bending angle was excellently fitted by the Gompertz type dechanneling function.

  14. Luminescence labeling and dynamics of growth active crystal surface structures

    Science.gov (United States)

    Bullard, Theresa Vivian

    One aspect of the multifaceted proposal by A. G. Cairns-Smith (CS), that imperfect crystals have the capacity to act as primitive genes by transferring the disposition of their imperfections from one crystal to another, is investigated. An experiment was designed in a model crystalline system unrelated to the composition of the pre-biotic earth but suited to a well-defined test. Plates of potassium hydrogen phthalate were studied in order to ascertain whether, according to CS, parallel screw dislocations could serve as an information store with cores akin to punches in an old computer card. Evidence of screw dislocations was obtained from their associated growth hillocks through differential interference contrast microscopy, atomic force microscopy, and luminescence labeling of hillocks in conjunction with confocal laser scanning microscopy. Inheritance was evaluated by the corresponding patterns of luminescence developed in 'daughter' crystals grown from seed in the presence of fluorophores. The dispositions and evolution of growth active hillock patterns were quantified by fractal correlation analysis and statistical analysis. Along the way, we came to realize that transferring information encoded in the disposition of screw dislocations is complicated by several factors that lead to 'mutations' in the information stored in the pattern of defects. These observations forced us to confront the fundamental mechanisms that give rise to screw dislocations. It became clear that inter-hillock correlations play a significant role in the appearance of new dislocations through growth, and cause the overall pattern of hillocks to be non-random. Tendencies for clustering and correlations along various crystallographic directions were observed. Investigations into the dye-crystal surface chemistries and interactions with hillock steps also ensued through a combination of experimental techniques and force-field calculations. It was established that certain dye molecules not

  15. Splitting of a high-energy positively-charged particle beam with a bent crystal

    Science.gov (United States)

    Bandiera, L.; Kirillin, I. V.; Bagli, E.; Berra, A.; De Salvador, D.; Guidi, V.; Lietti, D.; Mazzolari, A.; Prest, M.; Shul'ga, N. F.; Sytov, A.; Vallazza, E.

    2017-07-01

    The possibility of high-energy positively-charged particle beam splitting by means of a short bent axially oriented silicon crystal was recently reported in an experiment carried out at CERN SPS H8 extracted line with a 400 GeV/c proton beam. Here, we investigate more deeply such a possibility focusing our attention on the efficiency of beam splitting and its modulation for different crystal-to-beam orientations. New experimental results confirm the possibility of modulating the 400 GeV/c proton beam intensity in different planar channels by adjusting the orientation of the crystal. Furthermore, an analysis of the beam splitting efficiency vs. the curvature of the crystal was carried out through simulation, highlighting that there exists a bending radius for which the efficiency is maximal.

  16. Extinction of radiant energy by large atmospheric crystals with different shapes

    Science.gov (United States)

    Shefer, Olga

    2016-07-01

    The calculated results of extinction characteristics of visible and infrared radiation for large semi-transparent crystals are obtained by hybrid technique, which is a combination of the geometric optics method and the physical optics method. Energy and polarization characteristics of the radiation extinction in terms of the elements of the extinction matrix for individual large crystals and ensemble of crystals are discussed. Influences of particle shapes, aspect ratios, parameters of size distribution, complex refractive index, orientation of crystals, wavelength, and the polarization state of an incident radiation on the extinction are illustrated. It is shown that the most expressive and stable features of energy and polarization characteristics of the extinction are observed in the midinfrared region, despite the fact that the ice particles significantly absorb the radiant energy of this spectrum. It is demonstrated that the polarized extinction characteristics can reach several tens of percent at IR wavelengths. For the large crystals, the conditions of occurrence of the spectral behavior of the extinction coefficient in the visible, near-IR, and mid-IR wavelength ranges are determined.

  17. Machine Learning Energies of 2 Million Elpasolite (A B C2D6) Crystals

    Science.gov (United States)

    Faber, Felix A.; Lindmaa, Alexander; von Lilienfeld, O. Anatole; Armiento, Rickard

    2016-09-01

    Elpasolite is the predominant quaternary crystal structure (AlNaK2F6 prototype) reported in the Inorganic Crystal Structure Database. We develop a machine learning model to calculate density functional theory quality formation energies of all ˜2 ×106 pristine A B C2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth). Our model's accuracy can be improved systematically, reaching a mean absolute error of 0.1 eV /atom for a training set consisting of 10 ×103 crystals. Important bonding trends are revealed: fluoride is best suited to fit the coordination of the D site, which lowers the formation energy whereas the opposite is found for carbon. The bonding contribution of the elements A and B is very small on average. Low formation energies result from A and B being late elements from group II, C being a late (group I) element, and D being fluoride. Out of 2 ×106 crystals, 90 unique structures are predicted to be on the convex hull—among which is NFAl2Ca6, with a peculiar stoichiometry and a negative atomic oxidation state for Al.

  18. Machine Learning Energies of 2 M Elpasolite (ABC$_2$D$_6$) Crystals

    CERN Document Server

    Faber, Felix; von Lilienfeld, O Anatole; Armiento, Rickard

    2015-01-01

    Elpasolite is the predominant quaternary crystal structure (AlNaK$_2$F$_6$ prototype) reported in the Inorganic Crystal Structure Database. We have developed a machine learning model to calculate density functional theory quality formation energies of all the 2 M pristine ABC$_2$D$_6$ elpasolite crystals which can be made up from main-group elements (up to bismuth). Our model's accuracy can be improved systematically, reaching 0.1 eV/atom for a training set consisting of 10 k crystals. Important bonding trends are revealed, fluoride is best suited to fit the coordination of the D site which lowers the formation energy whereas the opposite is found for carbon. The bonding contribution of elements A and B is very small on average. Low formation energies result from A and B being late elements from group (II), C being a late (I) element, and D being fluoride. Out of 2 M crystals, the three degenerate pairs CaSrCs$_2$F$_6$/SrCaCs$_2$F$_6$, CaSrRb$_2$F$_6$/SrCaRb$_2$F$_6$ and CaBaCs$_2$F$_6$/BaCaCs$_2$F$_6$ yield ...

  19. Cohesion energy calculations for ternary ionic novel crystals

    Energy Technology Data Exchange (ETDEWEB)

    Vazquez P, G.; Cabrera, E. [Instituto de Fisica, Universidad Nacional Autonoma de Mexico, A.P. 20-364, 01000 Mexico D.F. (Mexico); Mijangos, R.R. [Centro de Investigacion en Fisica, Universidad de Sonora, A.P. 5-88, 83190 Hermosillo, Sonora (Mexico); Valdez, E. [Escuela Nacional de Estudios Profesionales Acatlan, Universidad Nacional Autonoma de Mexico, Santa Cruz Acatlan, Naucalpan (Mexico); Duarte, C. [Departamento de Geologia, Universidad de Sonora, 83000 Hermosillo, Sonora (Mexico)

    2001-07-01

    The present work calculates the value of the link energy of a crystalline ternary structure newly formed by alkali halides. The ternary structure prepared with different concentrations of KCl{sub x}KBrRbCl{sub 2} maintains a very good miscibility and stability. The calculation is based on the use of a generalization of the Vegard law (which generally is valid for binary compounds) for calculating the values of the lattice constant and the repulsive m exponent. The value of the lattice parameter given by X-ray diffractometry agrees with the close approximation of the calculated value of the method used. It also compares the value of energy cohesion obtained by the Born expression with more complex approximations. (Author)

  20. Crystal engineering on industrial diaryl pigments using lattice energy minimizations and X-ray powder diffraction.

    Science.gov (United States)

    Schmidt, Martin U; Dinnebier, Robert E; Kalkhof, Holger

    2007-08-23

    Diaryl azo pigments play an important role as yellow pigments for printing inks, with an annual pigment production of more than 50,000 t. The crystal structures of Pigment Yellow 12 (PY12), Pigment Yellow 13 (PY13), Pigment Yellow 14 (PY14), and Pigment Yellow 83 (PY83) were determined from X-ray powder data using lattice energy minimizations and subsequent Rietveld refinements. Details of the lattice energy minimization procedure and of the development of a torsion potential for the biphenyl fragment are given. The Rietveld refinements were carried out using rigid bodies, or constraints. It was also possible to refine all atomic positions individually without any constraint or restraint, even for PY12 having 44 independent non-hydrogen atoms per asymmetric unit. For PY14 (23 independent non-hydrogen atoms), additionally all atomic isotropic temperature factors could be refined individually. PY12 crystallized in a herringbone arrangement with twisted biaryl fragments. PY13 and PY14 formed a layer structure of planar molecules. PY83 showed a herringbone structure with planar molecules. According to quantum mechanical calculations, the twisting of the biaryl fragment results in a lower color strength of the pigments, whereas changes in the substitution pattern have almost no influence on the color strength of a single molecule. Hence, the experimentally observed lower color strength of PY12 in comparison with that of PY13 and PY83 can be explained as a pure packing effect. Further lattice energy calculations explained that the four investigated pigments crystallize in three different structures because these structures are the energetically most favorable ones for each compound. For example, for PY13, PY14, or PY83, a PY12-analogous crystal structure would lead to considerably poorer lattice energies and lower densities. In contrast, lattice energy calculations revealed that PY12 could adopt a PY13-type structure with only slightly poorer energy. This structure was

  1. Crystal Engineering on Industrial Diaryl Pigments Using Lattice Energy Minimizations and X-ray Powder Diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt,M.; Dinnebier, R.; Kalkhof, H.

    2007-01-01

    Diaryl azo pigments play an important role as yellow pigments for printing inks, with an annual pigment production of more than 50,000 t. The crystal structures of Pigment Yellow 12 (PY12), Pigment Yellow 13 (PY13), Pigment Yellow 14 (PY14), and Pigment Yellow 83 (PY83) were determined from X-ray powder data using lattice energy minimizations and subsequent Rietveld refinements. Details of the lattice energy minimization procedure and of the development of a torsion potential for the biphenyl fragment are given. The Rietveld refinements were carried out using rigid bodies, or constraints. It was also possible to refine all atomic positions individually without any constraint or restraint, even for PY12 having 44 independent non-hydrogen atoms per asymmetric unit. For PY14 (23 independent non-hydrogen atoms), additionally all atomic isotropic temperature factors could be refined individually. PY12 crystallized in a herringbone arrangement with twisted biaryl fragments. PY13 and PY14 formed a layer structure of planar molecules. PY83 showed a herringbone structure with planar molecules. According to quantum mechanical calculations, the twisting of the biaryl fragment results in a lower color strength of the pigments, whereas changes in the substitution pattern have almost no influence on the color strength of a single molecule. Hence, the experimentally observed lower color strength of PY12 in comparison with that of PY13 and PY83 can be explained as a pure packing effect. Further lattice energy calculations explained that the four investigated pigments crystallize in three different structures because these structures are the energetically most favorable ones for each compound. For example, for PY13, PY14, or PY83, a PY12-analogous crystal structure would lead to considerably poorer lattice energies and lower densities. In contrast, lattice energy calculations revealed that PY12 could adopt a PY13-type structure with only slightly poorer energy. This structure was

  2. A temperature-dependent surface free energy model for solid single crystals

    Science.gov (United States)

    Cheng, Tianbao; Fang, Daining; Yang, Yazheng

    2017-01-01

    A temperature-dependent theoretical model for the surface free energy of the solid single crystals is established. This model relates the surface free energy at the elevated temperatures to that at the reference temperature, the temperature-dependent specific heat at constant pressure and coefficient of the linear thermal expansion, the heat of phase transition, the melting heat, and the vapor heat. As examples, the surface free energies of Fe, Cu, Al, Ni, and Pb from 0 K to melting points are calculated and are in reasonable agreement with these from Tyson's theories and the experimental results. This model has obvious advantages compared to Tyson's semi-empirical equations from the aspect of physical meaning, applicable condition, and accuracy. The study shows that the surface free energy of the solid single crystals firstly remains approximately constant and then decreases linearly as temperature increases from 0 K to melting point.

  3. Dependence of the energy resolution of a scintillating crystal on the readout integration time

    CERN Document Server

    Bocci, V; Chiodi, G; Faccini, R; Ferroni, F; Lunadei, R; Martellotti, G; Penso, G; Pinci, D; Recchia, L

    2012-01-01

    The possibilty of performing high-rate calorimetry with a slow scintillator crystal is studied. In this experimental situation, to avoid pulse pile-up, it can be necessary to base the energy measurement on only a fraction of the emitted light, thus spoiling the energy resolution. This effect was experimentally studied with a BGO crystal and a photomultiplier followed by an integrator, by measuring the peak amplitude of the signals. The experimental data show that the energy resolution is exclusively due to the statistical fluctuations of the number of photoelectrons contributing to the peak amplitude. When such number is small its fluctuations are even smaller than those predicted by Poisson statistics. These results were confirmed by a Monte Carlo simulation which allows to estimate, in a general case, the energy resolution, given the total number of photoelectrons, the scintillation time and the integration time.

  4. System for calibrating the energy-dependent response of an elliptical Bragg-crystal spectrometer.

    Science.gov (United States)

    Marrs, R E; Brown, G V; Emig, J A; Heeter, R F

    2014-11-01

    A multipurpose spectrometer (MSPEC) with elliptical crystals is in routine use to obtain x-ray spectra from laser produced plasmas in the energy range 1.0-9.0 keV. Knowledge of the energy-dependent response of the spectrometer is required for an accurate comparison of the intensities of x-ray lines of different energy. The energy-dependent response of the MSPEC has now been derived from the spectrometer geometry and calibration information on the response of its components, including two different types of detectors. Measurements of the spectrometer response with a laboratory x-ray source are used to test the calculated response and provide information on crystal reflectivity and uniformity.

  5. Crystal Structures and Antimicrobial Activity of Two Phosphorus Compounds

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    One phosphorus heterocycle compound 1, C13H13N2OPS, was synthesized by the reaction of Lawesson's reagent (LR) with o-phenylene diamine. The crystal belongs to the orthorhombic system, space group P212121 with a = 5.5274(11), b = 8.1603(16), c = 28.830(6) (A), V =1300.4(4) (A)3, Z = 4, Mr= 276.28, Dc = 1.411 g/cm3, F(000) = 576,μ = 0.360 mm-1, R = 0.0259 and wR = 0.0652 for 1414 observed reflections with I > 2σ(I). While compound 2, C14H17N2O2PS, was obtained as a ring-cleavage product of compound 1. This crystal is of monoclinic system, space group P21/c with a = 9.5619(19), b = 21.879(4), c = 7.3618(15) (A), β= 103.03(3)°, V=1500.4(5) (A)3,Z = 4, Mr= 308.33, Dc = 1.365 g/cm3, F(000) = 648, μ = 0.325 mm-1, R = 0.0383 and wR =0.0742for 2283 observed reflections with I > 2σ(I). Phosphorus atom in each compound bonds with sulfur and carbon atoms using sp3 hybrid orbitals, and crystals of these two compounds are formed and stabilized by intermolecular hydrogen bonds and Van der Waals' forces. The special structure of compound 1 leads to its good antimicrobial activity against staphylococcus aureus.

  6. Non-Resonant Magnetoelectric Energy Harvesting Utilizing Phase Transformation in Relaxor Ferroelectric Single Crystals

    Directory of Open Access Journals (Sweden)

    Peter Finkel

    2015-12-01

    Full Text Available Recent advances in phase transition transduction enabled the design of a non-resonant broadband mechanical energy harvester that is capable of delivering an energy density per cycle up to two orders of magnitude larger than resonant cantilever piezoelectric type generators. This was achieved in a [011] oriented and poled domain engineered relaxor ferroelectric single crystal, mechanically biased to a state just below the ferroelectric rhombohedral (FR-ferroelectric orthorhombic (FO phase transformation. Therefore, a small variation in an input parameter, e.g., electrical, mechanical, or thermal will generate a large output due to the significant polarization change associated with the transition. This idea was extended in the present work to design a non-resonant, multi-domain magnetoelectric composite hybrid harvester comprised of highly magnetostrictive alloy, [Fe81.4Ga18.6 (Galfenol or TbxDy1-xFe2 (Terfenol-D], and lead indium niobate–lead magnesium niobate–lead titanate (PIN-PMN-PT domain engineered relaxor ferroelectric single crystal. A small magnetic field applied to the coupled device causes the magnetostrictive element to expand, and the resulting stress forces the phase change in the relaxor ferroelectric single crystal. We have demonstrated high energy conversion in this magnetoelectric device by triggering the FR-FO transition in the single crystal by a small ac magnetic field in a broad frequency range that is important for multi-domain hybrid energy harvesting devices.

  7. Energy transfer and biexciton decay in Cs2UO2Cl4 crystals

    NARCIS (Netherlands)

    Krol, D.M.

    1980-01-01

    We have investigated the influence of energy transfer on luminescence properties of Cs2UO2Cl4 crystals at low temperatures. Time-resolved emission spectra and luminescence decay times were measured between 1.5 and 15 K with the use of selective excitation techniques. The luminescence of Cs2UO2Cl4

  8. Energy transfer and biexciton decay in Cs2UO2Cl4 crystals

    NARCIS (Netherlands)

    Krol, D.M.

    1980-01-01

    We have investigated the influence of energy transfer on luminescence properties of Cs2UO2Cl4 crystals at low temperatures. Time-resolved emission spectra and luminescence decay times were measured between 1.5 and 15 K with the use of selective excitation techniques. The luminescence of Cs2UO2Cl4 de

  9. High energy terahertz pulses from organic crystals: DAST and DSTMS pumped at Ti:sapphire wavelength

    CERN Document Server

    Monoszlai, B; Jazbinsek, M; Hauri, C P

    2013-01-01

    High energy terahertz pulses are produced by optical rectification (OR) in organic crystals DAST and DSTMS by a Ti:sapphire amplifier system centered at 0.8 microns. The simple scheme provides broadband spectra between 1 and 5 THz, when pumped by collimated 60 fs near-infrared pump pulse and it is scalable in energy. Fluence-dependent conversion efficiency and damage threshold are reported as well as optimized OR at visible wavelength.

  10. A BaF2 crystal array for high energy -ray measurements

    Indian Academy of Sciences (India)

    A Ray; S R Banerjee; P Das

    2001-07-01

    We shall discuss about the scientific motivation and construction of a 7 × 7 BaF2 crystal array at Variable Energy Cyclotron Centre, Calcutta. This detector would be used to measure high energy -ray photons from GDR decay and proton–neutron bremsstrahlung reactions at the present 88'' cyclotron and upcoming superconducting cyclotron at VECC, Calcutta. This detector can also be used to measure photons from quark–gluon plasma at the relativistic heavy ion collider (RHIC) in USA.

  11. Laser on single-crystal ZnSe:Fe2+ with high pulse radiation energy at room temperature

    Science.gov (United States)

    Firsov, K. N.; Frolov, M. P.; Gavrishchuk, E. M.; Kazantsev, S. Yu; Kononov, I. G.; Korostelin, Yu V.; Maneshkin, A. A.; Velikanov, S. D.; Yutkin, I. M.; Zaretsky, N. A.; Zotov, E. A.

    2016-01-01

    A laser on single-crystal ZnSe:Fe2+ was investigated at room temperature. Pumping of the laser was performed by a pulsed electrodischarge HF laser. In experiments, the spot diameter of HF laser radiation incident to the surface of the crystal varied from 5.6 to 17 mm. Generation energy of ~1.2 J was obtained and the efficiency with respect to the energy arriving at the crystal was η in  ≈  25%. The slope efficiency with respect to the energy absorbed in the crystal at large spot dimensions was η slope  =  45%.

  12. Crown ether activation of cross-linked subtilisin Carlsberg crystals in organic solvents

    NARCIS (Netherlands)

    Unen, van Dirk-Jan; Sakodinskaya, Inna K.; Engbersen, Johan F.J.; Reinhoudt, David N.

    1998-01-01

    The activity of cross-linked subtilisin Carlsberg crystals in the catalysis of peptide bond formation can be significantly enhanced by pretreatment of the enzyme crystals with crown ethers. Soaking of the enzyme crystals in a solution of crown ether in acetonitrile followed by evaporation of the sol

  13. 贵金属银选择性修饰高能晶面暴露二氧化钛光催化剂的制备及性能%Preparation and photocatalytic activity of noble metal Ag selectively loading on high energy facet of TiO2 single crystal

    Institute of Scientific and Technical Information of China (English)

    刘辉; 刘婷婷; 董晓楠

    2016-01-01

    TiO2 single crystal with high energy facet was successfully synthesized through a simple sintering method by using TBOT (Ti(OC4 H9 )4 ) as Ti source ,and HF acid as facet‐controlling agent .Noble metal Ag was selectively loaded on high energy facet of TiO2 single crystal through sonochemical deposition .The physical and chemical properties of noble metal Ag selectively loading on high energy facet of TiO2 single crystal photocatalyst (Ag‐TiO2 ) was carefully studied by XRD ,SEM ,TEM ,XPS and UV‐vis diffuse reflectance spectra (DRS) .The photocatalytic activity of Ag‐TiO2 was evaluated by photocatalytic decolorization of Rhodamine B (RhB) aqueous solution at ambient temperature under simulated sunlight ir‐radiation .The experimental results shown that the high energy (001) facet was successfully exposed in as‐prepared TiO2 nanoparticle and Ag nanoparticles were deposited in (001) fac‐et .The deposition of Ag nanoparticles changed the band gap and valence band position of TiO2 ,and made it can be excited by visible light .Both the exposure of high energy facet and the deposition of noble mental Ag are good for the separation of electron‐hole ,w hich resulted with the good photocatalytic activity of Ag‐TiO2 .%以钛酸丁酯为钛源,以H F酸为表面形貌控制剂,采用烧结方法制备出了高能(001)晶面暴露的TiO2光催化剂,并采用超声沉积方法在其特定晶面(001)晶面上沉积贵金属银。通过XRD、SEM、T EM、XPS和U V‐vis光谱仪等分析手段对样品进行了表征,并测试了该光催化剂在模拟太阳光下对模拟污染物RhB的光催化降解性能。结果表明:所制备的TiO2纳米颗粒成功地暴露了高能(001)晶面,并使贵金属银选择性地沉积在(001)晶面上;贵金属银的沉积改变了TiO2的禁带宽度和价带位置,从而使其可被可见光激发;高能晶面的暴露及贵金属的沉积都有利于TiO2电子空穴对的分

  14. First principles computation of lattice energies of organic solids: the benzene crystal.

    Science.gov (United States)

    Ringer, Ashley L; Sherrill, C David

    2008-01-01

    We provide a first-principles methodology to obtain converged results for the lattice energy of crystals of small, neutral organic molecules. In particular, we determine the lattice energy of crystalline benzene using an additive system based on the individual interaction energies of benzene dimers. Enthalpy corrections are estimated so that the lattice energy can be directly compared to the experimentally determined sublimation energy. Our best estimate of the sublimation energy is 49.4 kJ mol(-1), just over the typical experimentally reported values of 43-47 kJ mol(-1). Our results underscore the necessity of using highly correlated electronic structure methods to determine thermodynamic properties within chemical accuracy. The first coordination sphere contributes about 90 % of the total lattice energy, and the second coordination sphere contributes the remaining 10 %. Three-body interactions are determined to be negligible.

  15. Crystal structure, phytochemical study and enzyme inhibition activity of Ajaconine and Delectinine

    Science.gov (United States)

    Ahmad, Shujaat; Ahmad, Hanif; Khan, Hidayat Ullah; Shahzad, Adnan; Khan, Ezzat; Ali Shah, Syed Adnan; Ali, Mumtaz; Wadud, Abdul; Ghufran, Mehreen; Naz, Humera; Ahmad, Manzoor

    2016-11-01

    The Crystal structure, comparative DFT study and phytochemical investigation of atisine type C-20 diterpenoid alkaloid ajaconine (1) and lycoctonine type C-19 diterpenoid alkaloid delectinine (2) is reported here. These compounds were isolated from Delphinium chitralense. Both the natural products 1 and 2 crystallize in orthorhombic crystal system with identical space group of P212121. The geometric parameters of both compounds were calculated with the help of DFT using B3LYP/6-31+G (p) basis set and HOMO-LUMO energies, optimized band gaps, global hardness, ionization potential, electron affinity and global electrophilicity are calculated. The compounds 1 and 2 were screened for acetyl cholinesterase and butyryl cholinesterase inhibition activities in a dose dependent manner followed by molecular docking to explore the possible inhibitory mechanism of ajaconine (1) and delectinine (2). The IC50 values of tested compounds against AChE were observed as 12.61 μM (compound 1) and 5.04 μM (compound 2). The same experiments were performed for inhibition of BChE and IC50 was observed to be 10.18 μM (1) and 9.21 μM (2). Promising inhibition activity was shown by both the compounds against AChE and BChE in comparison with standard drugs available in the market such as allanzanthane and galanthamine. The inhibition efficiency of both the natural products was determined in a dose dependent manner.

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

    OpenAIRE

    Jeong In Han

    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 superio...

  17. Benzofuranyl Esters: Synthesis, Crystal Structure Determination, Antimicrobial and Antioxidant Activities

    Directory of Open Access Journals (Sweden)

    C. S. Chidan Kumar

    2015-09-01

    Full Text Available A series of five new 2‐(1‐benzofuran‐2‐yl‐2‐oxoethyl 4-(un/substitutedbenzoates 4(a–e, with the general formula of C8H5O(C=OCH2O(C=OC6H4X, X = H, Cl, CH3, OCH3 or NO2, was synthesized in high purity and good yield under mild conditions. The synthesized products 4(a–e were characterized by FTIR, 1H-, 13C- and 1H-13C HMQC NMR spectroscopic analysis and their 3D structures were confirmed by single-crystal X-ray diffraction studies. These compounds were screened for their antimicrobial and antioxidant activities. The tested compounds showed antimicrobial ability in the order of 4b < 4a < 4c < 4d < 4e and the highest potency with minimum inhibition concentration (MIC value of 125 µg/mL was observed for 4e. The results of antioxidant activities revealed the highest activity for compound 4e (32.62% ± 1.34% in diphenyl-2-picrylhydrazyl (DPPH radical scavenging, 4d (31.01% ± 4.35% in ferric reducing antioxidant power (FRAP assay and 4a (27.11% ± 1.06% in metal chelating (MC activity.

  18. Slow-light enhanced gain in active photonic crystal waveguides

    CERN Document Server

    Ek, Sara; Chen, Yaohui; Semenova, Elizaveta; Yvind, Kresten; Mørk, Jesper

    2014-01-01

    Slow light is a fascinating physical effect, raising fundamental questions related to our understanding of light-matter interactions as well as offering new possibilities for photonic devices. From the first demonstrations of slow light propagation in ultra-cold atomic gasses, solid-state Ruby and photonic crystal structures, focus has shifted to applications, with slow light offering the ability to enhance and control light-matter interactions. The demonstration of tuneable delay lines, enhanced nonlinearities and spontaneous emission, enlarged spectral sensitivity and increased phase shifts illustrate the possibilities enabled by slow light propagation, with microwave photonics emerging as one of the promising applications. Here, we demonstrate that slow light can be used to control and increase the gain coefficient of an active semiconductor waveguide. The effect was theoretically predicted but not yet experimentally demonstrated. These results show a route towards realizing ultra-compact optical amplifier...

  19. Radiation hardness of a single crystal CVD diamond detector for MeV energy protons

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Yuki, E-mail: y.sato@riken.jp [The Institute of Physical and Chemical Research (RIKEN), 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Shimaoka, Takehiro; Kaneko, Junichi H. [Graduate School of Engineering, Hokkaido University, N13, W8, Sapporo 060-8628 (Japan); Murakami, Hiroyuki [The Institute of Physical and Chemical Research (RIKEN), 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Isobe, Mitsutaka; Osakabe, Masaki [National Institute for Fusion Science, 322-6, Oroshi-cho Toki-city, Gifu 509-5292 (Japan); Tsubota, Masakatsu [Graduate School of Engineering, Hokkaido University, N13, W8, Sapporo 060-8628 (Japan); Ochiai, Kentaro [Fusion Research and Development Directorate, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan); Chayahara, Akiyoshi; Umezawa, Hitoshi; Shikata, Shinichi [National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577 (Japan)

    2015-06-01

    We have fabricated a particle detector using single crystal diamond grown by chemical vapor deposition. The irradiation dose dependence of the output pulse height from the diamond detector was measured using 3 MeV protons. The pulse height of the output signals from the diamond detector decreases as the amount of irradiation increases at count rates of 1.6–8.9 kcps because of polarization effects inside the diamond crystal. The polarization effect can be cancelled by applying a reverse bias voltage, which restores the pulse heights. Additionally, the radiation hardness performance for MeV energy protons was compared with that of a silicon surface barrier detector.

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

    Directory of Open Access Journals (Sweden)

    Jeong In Han

    2013-12-01

    Full Text Available 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.

  1. Improving the energy resolution of bent crystal X-ray spectrometers with position-sensitive detectors.

    Science.gov (United States)

    Honkanen, Ari Pekka; Verbeni, Roberto; Simonelli, Laura; Moretti Sala, Marco; Al-Zein, Ali; Krisch, Michael; Monaco, Giulio; Huotari, Simo

    2014-07-01

    Wavelength-dispersive high-resolution X-ray spectrometers often employ elastically bent crystals for the wavelength analysis. In a preceding paper [Honkanen et al. (2014). J. Synchrotron Rad. 21, 104-110] a theory for quantifying the internal stress of a macroscopically large spherically curved analyser crystal was presented. Here the theory is applied to compensate for the corresponding decrease of the energy resolution. The technique is demonstrated with a Johann-type spectrometer using a spherically bent Si(660) analyser in near-backscattering geometry, where an improvement in the energy resolution from 1.0 eV down to 0.5 eV at 9.7 keV incident photon energy was observed.

  2. Picosecond excitation energy transfer of allophycocyanin studied in solution and in crystals.

    Science.gov (United States)

    Ranjbar Choubeh, Reza; Sonani, Ravi R; Madamwar, Datta; Struik, Paul C; Bader, Arjen N; Robert, Bruno; van Amerongen, Herbert

    2017-07-28

    Cyanobacteria perform photosynthesis with the use of large light-harvesting antennae called phycobilisomes (PBSs). These hemispherical PBSs contain hundreds of open-chain tetrapyrrole chromophores bound to different peptides, providing an arrangement in which excitation energy is funnelled towards the PBS core from where it can be transferred to photosystem I and/or photosystem II. In the PBS core, many allophycocyanin (APC) trimers are present, red-light-absorbing phycobiliproteins that covalently bind phycocyanobilin (PCB) chromophores. APC trimers were amongst the first light-harvesting complexes to be crystallized. APC trimers have two spectrally different PCBs per monomer, a high- and a low-energy pigment. The crystal structure of the APC trimer reveals the close distance (~21 Å) between those two chromophores (the distance within one monomer is ~51 Å) and this explains the ultrafast (~1 ps) excitation energy transfer (EET) between them. Both chromophores adopt a somewhat different structure, which is held responsible for their spectral difference. Here we used spectrally resolved picosecond fluorescence to study EET in these APC trimers both in crystallized and in solubilized form. We found that not all closely spaced pigment couples consist of a low- and a high-energy pigment. In ~10% of the cases, a couple consists of two high-energy pigments. EET to a low-energy pigment, which can spectrally be resolved, occurs on a time scale of tens of picoseconds. This transfer turns out to be three times faster in the crystal than in the solution. The spectral characteristics and the time scale of this transfer component are similar to what have been observed in the whole cells of Synechocystis sp. PCC 6803, for which it was ascribed to EET from C-phycocyanin to APC. The present results thus demonstrate that part of this transfer should probably also be ascribed to EET within APC trimers.

  3. Energy distribution of metal and noble gas ions traversing single-crystal copper films

    Science.gov (United States)

    Isakhanov, Z. A.

    2012-09-01

    A comparative investigation of the energy distribution of ions that traversed single-crystal cooper films reveals that the energy loss of channeled and nonchanneled particles depends not only on the mass but also on the radius of bombarding ions. It is established that the energy spectra of transmitted ions are highly sensitive to a change in the composition and structure of the films. From the change in these spectra, one can estimate the degree of disordering in thin films under various applied forces.

  4. Capturing the crystal: prediction of enthalpy of sublimation, crystal lattice energy, and melting points of organic compounds.

    Science.gov (United States)

    Salahinejad, Maryam; Le, Tu C; Winkler, David A

    2013-01-28

    Accurate computational prediction of melting points and aqueous solubilities of organic compounds would be very useful but is notoriously difficult. Predicting the lattice energies of compounds is key to understanding and predicting their melting behavior and ultimately their solubility behavior. We report robust, predictive, quantitative structure-property relationship (QSPR) models for enthalpies of sublimation, crystal lattice energies, and melting points for a very large and structurally diverse set of small organic compounds. Sparse Bayesian feature selection and machine learning methods were employed to select the most relevant molecular descriptors for the model and to generate parsimonious quantitative models. The final enthalpy of sublimation model is a four-parameter multilinear equation that has an r(2) value of 0.96 and an average absolute error of 7.9 ± 0.3 kJ.mol(-1). The melting point model can predict this property with a standard error of 45° ± 1 K and r(2) value of 0.79. Given the size and diversity of the training data, these conceptually transparent and accurate models can be used to predict sublimation enthalpy, lattice energy, and melting points of organic compounds in general.

  5. Radiation-electromagnetic effect in germanium crystals irradiated with high-energy. cap alpha. particles

    Energy Technology Data Exchange (ETDEWEB)

    Kikoin, I.K.; Babichenko, V.S.; Kikoin, L.I.; Lazarev, S.D.; Rzhanov, A.E.; Filippov, V.I.

    1984-05-01

    An experimental investigation was made of the radiation-electromagnetic effect in germanium crystals irradiated in a cyclotron with ..cap alpha.. particles of energies up to 40 MeV. The high excitation rate, the bulk nature of generation of nonequilibrium carriers and defects, and their spatial distributions gave rise to several special features in the dependence of the emf due to the radiation-electromagnetic effect on the particle flux, fluence, and parameters of samples. Theoretical calculations carried out allowing for the specific nature of the interaction of ..cap alpha.. particles with crystals agreed well with the experimental results. The radiation-electromagnetic effect could be used to obtain information on the nature of the spatial distribution of the density of nonequilibrium carriers along the trajectory of a particle in a crystal.

  6. Ionic liquid assisted chemical strategy to TiO2 hollow nanocube assemblies with surface-fluorination and nitridation and high energy crystal facet exposure for enhanced photocatalysis.

    Science.gov (United States)

    Yu, Shengli; Liu, Baocang; Wang, Qin; Gao, Yuxi; Shi, Ying; Feng, Xue; An, Xiaoting; Liu, Lixia; Zhang, Jun

    2014-07-09

    Realization of anionic nonmetal doping and high energy crystal facet exposure in TiO2 photocatalysts has been proven to be an effective approach for significantly improving their photocatalytic performance. A facile strategy of ionic liquid assisted etching chemistry by simply hydrothermally etching hollow TiO2 spheres composed of TiO2 nanoparticles with an ionic liquid of 1-butyl-3-methylimidazolium tetrafluoroborate without any other additives is developed to create highly active anatase TiO2 nanocubes and TiO2 nanocube assemblies. With this one-pot ionic liquid assisted etching process, the surface-fluorination and nitridation and high energy {001} crystal facets exposure can be readily realized simultaneously. Compared with the benchmark materials of P25 and TiO2 nanostructures with other hierarchical architectures of hollow spheres, flaky spheres, and spindles synthesized by hydrothermally etching hollow TiO2 spheres with nonionic liquid of NH4F, the TiO2 nanocubes and TiO2 nanocube assemblies used as efficient photocatalysts show super high photocatalytic activity for degradation of methylene blue, methyl orange, and rhodamine B, due to their surface-fluorination and nitridation and high energy crystal facet exposure. The ionic liquid assisted etching chemistry is facile and robust and may be a general strategy for synthesizing other metal oxides with high energy crystal facets and surface doping for improving photocatalytic activity.

  7. Record Deflection Efficiencies Measured for High Energy Protons in a Bent Germanium Crystal

    Science.gov (United States)

    Elsener, K.; Biino, C.; Clement, M.; Doble, N.; Gatignon, L.; Grafstrom, P.; Mikkelsen, U.; Kirsebom, K.; Møller, S. P.; Uggerhøj, E.; Worm, T.; Freund, A.

    1997-05-01

    New experimental results on the deflection of 450 GeV/c and 200 GeV/c protons in a bent Ge crystal are presented. At 450 GeV/c, the 50 mm long crystal gave record deflection efficiencies up to 60% for small angles (1 mrad), while at angles as large as 12 mrad, the efficiency is about 25 times larger than for a silicon crystal of the same size. Measurements up to 20 mrad deflection angle have been performed at 200 GeV/c as well as 450 GeV/c - the lower bending dechanneling leads to a rather slow decrease in efficiency at lower momenta, and 15% of the 200 GeV/c beam hitting the crystal are still deflected at the largest angles measured. These experimental results are in good agreement with a model for channeling deflection developed by Ellison and give confidence in extrapolations to higher energies (e.g. to LHC), other crystal materials or different deflection angles.

  8. Biomechanical Energy Harvester Design For Active Prostheses

    Directory of Open Access Journals (Sweden)

    Akın Oğuz Kaptı

    2012-06-01

    Full Text Available One of the factors restricting the functions of active prostheses is limited charge times and weights of the batteries. Therefore, some biomechanical energy harvesting studies are conducted for reducing the dependence on batteries and developing the systems that produce energy by utilizing one's own actions during daily living activities. In this study, as a new approach to meet energy needs of active-controlled lower limb prostheses, the design of a biomechanical energy harvester that produces electrical energy from the movements of the knee joint during gait were carried out. This harvester is composed of the generator, planetary gear system and one-way clutch that transmit just the knee extension. Low weight, low additional metabolic power consumption requirement and high electrical power generation are targeted in design process. The total reduction ratio of the transmission is 104, and the knee joint reaction torque applied by the system is 6 Nm. Average electrical powers that can be obtained are 17 W and 5,8 W for the swing extension phase and the entire cycle, respectively. These values seem to be sufficient for charging the battery units of many prostheses and similar medical systems, and portable electronic devices such as mobile phones, navigation devices and laptops.

  9. Modelling of Active Semiconductor Photonic Crystal Waveguides and Robust Designs based on Topology Optimization

    DEFF Research Database (Denmark)

    Chen, Yaohui; Wang, Fengwen; Ek, Sara;

    2011-01-01

    In this paper, we present a theoretical analysis of slow-light enhanced light amplification in an active semiconductor photonic crystal line defect waveguide. The impact of enhanced light-matter interactions on propagation effects and local carrier dynamics are investigated in the framework...... of the Lorentz reciprocity theorem. We highlight topology optimization as a systematic and robust design methodology considering manufacturing imperfections in optimizing active photonic crystal device performances, and compare the performance of standard photonic crystal waveguides with optimized structures....

  10. Active Solar Energy Use Approaching Sustainability

    Directory of Open Access Journals (Sweden)

    NikouJavadiEshkalak,

    2014-06-01

    Full Text Available Nowadays, sustainability becomes one of the most important issues that should be taken into consideration in various fields especially in architecture. Our responsibility for the future generation insinuates us for using renewable energy sources and integrating this pioneer system into the built environment. Although the world is facing problems of fossil fuel resources but unfortunately Utilization of solar energy received limited attention until recently. However, Integrating of active solar energy devices into the building envelopes is one of the good strategies for heat producing and power generating simultaneously from the same building. This paper discusses some characteristics about integration of PV s and solar thermal collectors. Therefore, the aim of this paper is to find suitable and possible ways of PV s and solar thermal collector's building integration in order to increasing energy efficiency without any impact on architectural features. \\

  11. Compensatory mechanisms activated with intermittent energy restriction

    DEFF Research Database (Denmark)

    Coutinho, Sílvia Ribeiro; Halset, Eline Holli; Gåsbakk, Sigrid

    2017-01-01

    : 39 ± 9 y) with obesity (BMI: 36 ± 4 kg/m2) were randomized to lose a similar weight with an IER (N = 18) or a CER (N = 17) diet over a 12 week period. Macronutrient composition and overall energy restriction (33% reduction) were similar between groups. Body weight/composition, RMR, fasting......) were measured before and after WL. Results: Changes in body weight (≈12.5% WL) and composition were similar in both groups. Fasting RQ and ExEff at 10 W increased in both groups. Losing weight, either by IER or CER dieting, did not induce significant changes in subjective appetite ratings. RMR......Background & aims: Strong compensatory responses, with reduced resting metabolic rate (RMR), increased exercise efficiency (ExEff) and appetite, are activated when weight loss (WL) is achieved with continuous energy restriction (CER), which try to restore energy balance. Intermittent energy...

  12. Inflammasome activation by cystine crystals: implications for the pathogenesis of cystinosis.

    Science.gov (United States)

    Prencipe, Giusi; Caiello, Ivan; Cherqui, Stephanie; Whisenant, Thomas; Petrini, Stefania; Emma, Francesco; De Benedetti, Fabrizio

    2014-06-01

    Intralysosomal cystine crystal accumulation, due to mutations in the CTNS gene, is a hallmark of nephropathic cystinosis, but the role of these crystals in disease pathogenesis remains unclear. We hypothesized that, similar to other host-derived crystalline moieties, cystine crystals can induce IL-1β production through inflammasome activation. Thus, we investigated the proinflammatory effects of cystine crystals in primary human PBMCs. LPS-primed PBMCs stimulated with cystine crystals secreted IL-1β in a dose-dependent manner. Similarly to IL-1β secretion induced by other crystalline inflammasome activators, cystine crystal-induced IL-1β secretion required activation of caspase-1. Additionally, exogenous cystine crystals were internalized by monocytes, and inhibition of phagocytosis, cathepsin B leakage, generation of reactive oxygen species, and potassium efflux reduced cystine crystal-induced IL-1β secretion. Patients with cystinosis had higher levels of circulating IL-1β and IL-18 compared with controls. Analysis of inflammasome-related gene expression in PBMCs from patients with cystinosis revealed a significant increase in IL-1β and CASP-1 transcript levels compared with controls. Moreover, knockout of cystinosin in mice led to significant increases in serum IL-18 levels and kidney expression of inflammasome-related genes (Casp-1, Pycard, Il-18, Il18r1, Il1r1, and Il1rl2). Taken together, these data demonstrate that cystine crystals are endogenous inflammasome-activating stimuli, suggesting a novel role for cystine crystals in the pathogenesis of nephropathic cystinosis.

  13. CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals

    Science.gov (United States)

    Červinka, Ctirad; Fulem, Michal; Růžička, Květoslav

    2016-02-01

    A comparative study of the lattice energy calculations for a data set of 25 molecular crystals is performed using an additive scheme based on the individual energies of up to four-body interactions calculated using the coupled clusters with iterative treatment of single and double excitations and perturbative triples correction (CCSD(T)) with an estimated complete basis set (CBS) description. The CCSD(T)/CBS values on lattice energies are used to estimate sublimation enthalpies which are compared with critically assessed and thermodynamically consistent experimental values. The average absolute percentage deviation of calculated sublimation enthalpies from experimental values amounts to 13% (corresponding to 4.8 kJ mol-1 on absolute scale) with unbiased distribution of positive to negative deviations. As pair interaction energies present a dominant contribution to the lattice energy and CCSD(T)/CBS calculations still remain computationally costly, benchmark calculations of pair interaction energies defined by crystal parameters involving 17 levels of theory, including recently developed methods with local and explicit treatment of electronic correlation, such as LCC and LCC-F12, are also presented. Locally and explicitly correlated methods are found to be computationally effective and reliable methods enabling the application of fragment-based methods for larger systems.

  14. Radiation of high-energy electrons near crystallographic axes and planes of a diamond crystal

    Energy Technology Data Exchange (ETDEWEB)

    Avakyan, R.O.; Avakyan, E.O.; Avetisyan, A.E.

    1986-05-01

    The paper is devoted to the experimental study of high-energy electrons interaction with diamond crystals of different thicknesses at small incident angles with respect to crystallographic axes and planes. The effect of the so-called channeling phenomenon on the process of electron radiation in a crystal is studied. Results of the measurements of 4.5. GeV electrons radiation spectra at incident angles approximately O are given. For comparison, we have also presented the spectrum of the radiation on an amorphous target /sup 12/C of similar thickness. Results indicate that the low-energy part of spectra greatly surpass the amorphous spectrum with a pronounced peak structure, with peak widths being noticeably wider in the case of axial channeling than in the planar case. Spectra are measured by a No.I(Tl) total absorption detector. The experiment is performed on the Yerevan electron synchrotron beam with small angular divergence.

  15. Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT

    CERN Document Server

    Turban, David H P; O'Regan, David D; Hine, Nicholas D M

    2016-01-01

    Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the pentacene molecule have been shown to exhibit ultrafast SF with high yields. Charge-transfer (CT) configurations are likely to play an important role as intermediates in the SF process in these systems. In molecular crystals, electrostatic screening effects and band formation can be significant in lowering the energy of CT states, enhancing their potential to effectively participate in SF. In order to simulate these, it desirable to adopt a computational approach which is acceptably accurate, relatively inexpensive, which and scales well to larger systems, thus enabling the study of screening effects. We propose a novel, electrostatically-corrected constrained Density Functional Theory (cDFT) approach as a low-cost solution to the calculation of CT energies in molecular crystals such as pentacene. Here we consider an implementation in th...

  16. Excitonic spectra and energy band structure of ZnAl2Se4 crystals

    Science.gov (United States)

    Syrbu, N. N.; Zalamai, V. V.; Tiron, A. V.; Tiginyanu, I. M.

    2015-11-01

    Absorption, reflection and wavelength modulated reflection spectra were investigated in ZnAl2Se4 crystals. The energy positions of ground and excited states for three excitonic series (A, B and C) were determined. The main parameters of excitons and more precise values of energy intervals V1(Γ7)-C1(Γ6), V2(Γ6)-C1(Γ6), and V3(Γ7)-C1(Γ6) were estimated. Values of splitting due to crystal field and spin-orbital interaction were calculated. Effective masses of electrons (mC1∗) and holes (mV1∗, mV2∗, mV3∗) were estimated. Reflection spectra contours in excitonic region were calculated using dispersion equations. Optical functions for E > Eg from measured reflection spectra were assigned on the base of Kramers-Kronig relations.

  17. Validation of a crystal plasticity model using high energy diffraction microscopy

    Science.gov (United States)

    Beaudoin, A. J.; Obstalecki, M.; Storer, R.; Tayon, W.; Mach, J.; Kenesei, P.; Lienert, U.

    2012-03-01

    High energy diffraction microscopy is used to measure the crystallographic orientation and evolution of lattice strain in an Al-Li alloy. The relative spatial arrangement of the several pancake-shaped grains in a tensile sample is determined through in situ and ex situ techniques. A model for crystal plasticity with continuity of lattice spin is posed, where grains are represented by layers in a finite element mesh following the arrangement indicated by experiment. Comparison is drawn between experiment and simulation.

  18. Validation of a Crystal Plasticity Model Using High Energy Diffraction Microscopy

    Science.gov (United States)

    Beaudoin, A. J.; Obstalecki, M.; Storer, R.; Tayon, W.; Mach, J.; Kenesei, P.; Lienert, U.

    2012-01-01

    High energy diffraction microscopy is used to measure the crystallographic orientation and evolution of lattice strain in an Al Li alloy. The relative spatial arrangement of the several pancake-shaped grains in a tensile sample is determined through in situ and ex situ techniques. A model for crystal plasticity with continuity of lattice spin is posed, where grains are represented by layers in a finite element mesh following the arrangement indicated by experiment. Comparison is drawn between experiment and simulation.

  19. Co-crystallization: An approach to improve the performance characteristics of active pharmaceutical ingredients

    Directory of Open Access Journals (Sweden)

    Jignasa Ketan Savjani

    2015-01-01

    Full Text Available Co-crystal chemistry has recently attracted supramolecular scientists. Co-crystals are comprising of hydrogen boding assembly between different molecules. Many issues related to performance characteristics of an active pharmaceutical ingredient (API can be resolved using co-crystallization approach. Proper understanding of crystal structure of an API is required for successful formation of co-crystals with the selected co-former. This review article focus on explanation about co-crystals, intellectual property rights, their advantages and limitations. Co-crystallization can be achieved using different methods like co-grinding slurry based, solvent evaporation method, etc. Methods of co-crystallization are simple and increase the purity of the final product. Co-crystallization can be applied to the drugs prescribed in combination therapy. Stoichiometric composition of different drugs used in combination therapy can be co-crystallize to form one solid state form. Physicochemical properties of APIs such as solubility and stability can be improved using co-crystallization approach. With due regards co-crystallization should be used with caution because of some issues during manufacturing of final product.

  20. The Magnetic Free Energy in Active Regions

    Science.gov (United States)

    Metcalf, Thomas R.; Mickey, Donald L.; LaBonte, Barry J.

    2001-01-01

    The magnetic field permeating the solar atmosphere governs much of the structure, morphology, brightness, and dynamics observed on the Sun. The magnetic field, especially in active regions, is thought to provide the power for energetic events in the solar corona, such as solar flares and Coronal Mass Ejections (CME) and is believed to energize the hot coronal plasma seen in extreme ultraviolet or X-rays. The question remains what specific aspect of the magnetic flux governs the observed variability. To directly understand the role of the magnetic field in energizing the solar corona, it is necessary to measure the free magnetic energy available in active regions. The grant now expiring has demonstrated a new and valuable technique for observing the magnetic free energy in active regions as a function of time.

  1. Crystallizing hard-sphere glasses by doping with active particles

    NARCIS (Netherlands)

    Ni, Ran; Cohen Stuart, M.A.; Dijkstra, M.; Bolhuis, P.G.

    2014-01-01

    Crystallization and vitrification are two different routes to form a solid. Normally these two processes suppress each other, with the glass transition preventing crystallization at high density (or low temperature). This is even true for systems of colloidal hard spheres, which are commonly used as

  2. The activation energy for the FCC rolling texture transition and the activation energy for cross slip

    DEFF Research Database (Denmark)

    Leffers, T.; Pedersen, O.B.

    2002-01-01

    Already in 1968 one of the present authors determined the activation energy for the rolling-texture transition in Cu-5%Zn as a spin off of an investigation of the strain-rate dependence of the rolling texture. In the present work this determination of theactivation energy is explained and discussed...... (whereas very few details were given in the original work), and an error in the original work is corrected. The activation energy for the texture transition is compared with recent values for the activationenergy for cross slip derived from atomic-scale modelling. After adjustment to a stress level...... corresponding to the stress in Cu-5%Zn during heavy rolling the theoretical activation energy for cross slip is pretty close to the activation energy for thetexture transition. It is concluded that the texture transition is governed by cross slip, and the detailed mechanism is discussed....

  3. Crystal growth nucleation and Fermi energy equalization of intrinsic spherical nuclei in glass-forming melts

    Directory of Open Access Journals (Sweden)

    Robert F Tournier

    2009-01-01

    Full Text Available The energy saving resulting from the equalization of Fermi energies of a crystal and its melt is added to the Gibbs free-energy change ΔG2ls associated with a crystal formation in glass-forming melts. This negative contribution being a fraction ε ls(T of the fusion heat is created by the electrostatic potential energy −U0 resulting from the electron transfer from the crystal to the melt and is maximum at the melting temperature Tm in agreement with a thermodynamics constraint. The homogeneous nucleation critical temperature T2, the nucleation critical barrier ΔG2ls*/kBT and the critical radius R*2ls are determined as functions of εls(T. In bulk metallic glass forming melts, εls(T and T2 only depend on the free-volume disappearance temperature T0l, and εls(Tm is larger than 1 (T0l>Tm/3; in conventional undercooled melts εls(Tm is smaller than 1 (T0l>Tm/3. Unmelted intrinsic crystals act as growth nuclei reducing ΔG2ls*/kBT and the nucleation time. The temperature-time transformation diagrams of Mg65Y10 Cu25, Zr41.2Ti13.8 Cu12.5Ni10Be22.5, Pd43Cu27 Ni10P20, Fe83B17 and Ni melts are predicted using classic nucleation models including time lags in transient nucleation, by varying the intrinsic nucleus contribution to the reduction of ΔG2ls*/kBT. The energy-saving coefficient ε nm(T of an unmelted crystal of radius Rnm is reduced when Rnm LtR*2ls; εnm is quantified and corresponds to the first energy level of one s-electron moving in vacuum in the same spherical attractive potential −U0 despite the fact that the charge screening is built by many-body effects.

  4. Continuous-wave and actively Q-switched Nd:LSO crystal lasers

    Science.gov (United States)

    Zhuang, S.; Li, D.; Xu, X.; Wang, Z.; Yu, H.; Xu, J.; Chen, L.; Zhao, Y.; Guo, L.; Xu, X.

    2012-04-01

    With a fiber coupled laser diode array as the pump source, Nd-doped Lu2SiO5 (Nd:LSO) crystal lasers at 4F3/2→4I11/2 and 4F3/2→4I13/2 transitions were demonstrated. The active Q-switched dual-wavelength lasers at about 1.08 μm, as well as continuous-wave (CW) and active Q-switched lasers at 1357 nm are reported for the first time, to the best of our knowledge. Considering the small emission cross-sections and long fluorescence lifetime, this material possesses large energy storage ability and excellent Q-switched properties. The special emission wavelength at 1357 nm will have promising applications to be used in many fields, such as THz generation, pumping of Cr3+:LiSAF, repumping of strontium optical clock, laser Doppler velocimeter and distributed fiber sensor.

  5. Linearly first- and second-order, unconditionally energy stable schemes for the phase field crystal model

    Science.gov (United States)

    Yang, Xiaofeng; Han, Daozhi

    2017-02-01

    In this paper, we develop a series of linear, unconditionally energy stable numerical schemes for solving the classical phase field crystal model. The temporal discretizations are based on the first order Euler method, the second order backward differentiation formulas (BDF2) and the second order Crank-Nicolson method, respectively. The schemes lead to linear elliptic equations to be solved at each time step, and the induced linear systems are symmetric positive definite. We prove that all three schemes are unconditionally energy stable rigorously. Various classical numerical experiments in 2D and 3D are performed to validate the accuracy and efficiency of the proposed schemes.

  6. Reper Radioactive Sources for Time and Energy Calibration of Single Crystal Scintillation Time Spectrometers

    CERN Document Server

    Lebedev, N A; Morozova, N V; Novgorodov, A F; Filossofov, D V

    2000-01-01

    There was made a set of reper radioactive sources for time and energy calibration of the single crystal scintillation time spectrometer. The set consists of ^{73}As, ^{153}Gd, ^{169}Yb, ^{241}Am sources and sources of ^{225}Ac and ^{232}Th including the products of their decay. This set of radioactive sources covers the time interval from 4 ns to 4 mus and energy interval starting from 10 keV. Some of these sources were included in the small size plastic scintillators providing the 4 pi geometry for radiation measurements.

  7. Absolute Helmholtz free energy of highly anharmonic crystals: theory vs Monte Carlo.

    Science.gov (United States)

    Yakub, Lydia; Yakub, Eugene

    2012-04-14

    We discuss the problem of the quantitative theoretical prediction of the absolute free energy for classical highly anharmonic solids. Helmholtz free energy of the Lennard-Jones (LJ) crystal is calculated accurately while accounting for both the anharmonicity of atomic vibrations and the pair and triple correlations in displacements of the atoms from their lattice sites. The comparison with most precise computer simulation data on sublimation and melting lines revealed that theoretical predictions are in excellent agreement with Monte Carlo simulation data in the whole range of temperatures and densities studied.

  8. Shrink wrapping redox-active crystals of polyoxometalate open frameworks with organic polymers via crystal induced polymerisation.

    Science.gov (United States)

    Takashima, Yohei; Miras, Haralampos N; Glatzel, Stefan; Cronin, Leroy

    2016-06-14

    We report examples of crystal surface modification of polyoxometalate open frameworks whereby the use of pyrrole or aniline as monomers leads to the formation of the corresponding polymers via an oxidative polymerization process initiated by the redox active POM scaffolds. Guest-exchange experiments demonstrate that the polymers can finely tune the guest exchange rate and their structural integrity is retained after the surface modifications. In addition, the formation of polyoxometalate-based self-fabricating tubes by the dissolution of Keggin-based network crystals were also modulated by the polymers, allowing a new type of hybrid inorganic polymer with an organic coating to be fabricated.

  9. Get Current: Switch on Clean Energy Activity Book

    Energy Technology Data Exchange (ETDEWEB)

    None

    2014-06-01

    Switching on clean energy technologies means strengthening the economy while protecting the environment. This activity book for all ages promotes energy awareness, with facts on different types of energy and a variety of puzzles in an energy theme.

  10. Magnetic Energy Spectra in Active Regions

    CERN Document Server

    Abramenko, Valentyna

    2010-01-01

    Line-of-sight magnetograms for 217 active regions (ARs) of different flare rate observed at the solar disk center from January 1997 until December 2006 are utilized to study the turbulence regime and its relationship to the flare productivity. Data from {\\it SOHO}/MDI instrument recorded in the high resolution mode and data from the BBSO magnetograph were used. The turbulence regime was probed via magnetic energy spectra and magnetic dissipation spectra. We found steeper energy spectra for ARs of higher flare productivity. We also report that both the power index, $\\alpha$, of the energy spectrum, $E(k) \\sim k^{-\\alpha}$, and the total spectral energy $W=\\int E(k)dk$ are comparably correlated with the flare index, $A$, of an active region. The correlations are found to be stronger than that found between the flare index and total unsigned flux. The flare index for an AR can be estimated based on measurements of $\\alpha$ and $W$ as $A=10^b (\\alpha W)^c$, with $b=-7.92 \\pm 0.58$ and $c=1.85 \\pm 0.13$. We found ...

  11. Pseudo energy wells in active systems

    CERN Document Server

    Sheshka, Raman; Truskinovsky, Lev

    2015-01-01

    Active stabilization in systems with zero or negative stiffness is an essential element of a wide variety of biological processes. We study a prototypical example of this phenomenon at a micro-scale and show how active rigidity, interpreted as a formation of a pseudo-well in the effective energy landscape, can be generated in an overdamped ratchet-type stochastic system. We link the transition from negative to positive rigidity with correlations in the noise and show that subtle differences in out-of-equilibrium driving may compromise the emergence of a pseudo-well.

  12. What is the Origin of Activation Energy in Phase-Change Film?

    Science.gov (United States)

    Tominaga, Junji; Shima, Takayuku; Fons, Paul; Simpson, Robert; Kuwahara, Masashi; Kolobov, Alexander

    2009-03-01

    Activation energy is one of the basic parameters used to estimate the physical and chemical features of optical and electrical phase-change (PC) films. However, its origin has not been discussed well because of insufficient understanding of the amorphous structures. In this paper, we reveal the origin of the activation energy using a GeSbTe-superlattice model and ab-initio local density approximation (LDA) calculations. The simulated energy required for transition from amorphous to crystal formation in a 9-atomic system was 2.34 eV; This is in good agreement with experimentally reported values.

  13. Orientational dynamics and energy landscape features of thermotropic liquid crystals: An analogy with supercooled liquids

    Indian Academy of Sciences (India)

    Biman Jana; Biman Bagchi

    2007-09-01

    Recent optical kerr effect (OKE) studies have revealed that orientational relaxation of rodlike nematogens near the isotropic-nematic (I-N) phase boundary and also in the nematic phase exhibit temporal power law decay at intermediate times. Such behaviour has drawn an intriguing analogy with supercooled liquids. Here, we have investigated the single-particle and collective orientational dynamics of a family of model system of thermotropic liquid crystals using extensive computer simulations. Several remarkable features of glassy dynamics are on display including non-exponential relaxation, dynamical heterogeneity, and non-Arrhenius temperature dependence of the orientational relaxation time. Over a temperature range near the I-N phase boundary, the system behaves like a fragile glass-forming liquid. Using proper scaling, we construct the usual relaxation time versus inverse temperature plot and explicitly demonstrate that one can successfully define a density dependent fragility of liquid crystals. The fragility of liquid crystals shows a temperature and density dependence which is remarkably similar to the fragility of glass forming supercooled liquids. Energy landscape analysis of inherent structures shows that the breakdown of the Arrhenius temperature dependence of relaxation rate occurs at a temperature that marks the onset of the growth of the depth of the potential energy minima explored by the system.

  14. Surface degeneration of W crystal irradiated with low-energy hydrogen ions.

    Science.gov (United States)

    Fan, Hongyu; You, Yuwei; Ni, Weiyuan; Yang, Qi; Liu, Lu; Benstetter, Günther; Liu, Dongping; Liu, Changsong

    2016-03-29

    The damage layer of a W (100) crystal irradiated with 120 eV hydrogen ions at a fluence of up to 1.5 × 10(25)/m(2) was investigated by scanning electron microscopy and conductive atomic force microscopy (CAFM). The periodic surface degeneration of the W crystal at a surface temperature of 373 K was formed at increasing hydrogen fluence. Observations by CCD camera and CAFM indicate the existence of ultrathin surface layers due to low-energy H irradiation. The W surface layer can contain a high density of nanometer-sized defects, resulting in the thermal instability of W atoms in the surface layer. Our findings suggest that the periodic surface degeneration of the W crystal can be ascribed to the lateral erosion of W surface layers falling off during the low-energy hydrogen irradiation. Our density functional theory calculations confirm the thermal instability of W atoms in the top layer, especially if H atoms are adsorbed on the surface.

  15. Determination of Metastable Zone Width, Induction Period and Interfacial Energy of a Ferroelectric Crystal - Potassium Ferrocyanide Trihydrate (KFCT

    Directory of Open Access Journals (Sweden)

    R. Kanagadurai

    2010-01-01

    Full Text Available An order-disorder type potassium ferrocyanide trihydrate (KFCT is a coordination compound forming lemon- yellow monoclinic ferroelectric crystals with curie temperature 251 K. KFCT crystals have been grown by temperature lowering solution growth technique. Solubility of KFCT has been determined for various temperatures. Metastable zone width, induction period and interfacial energy were determined for the aqueous solution of KFCT. Bulk crystal of potassium ferrocyanide trihydrate was grown with the optimized growth parameters. The grown crystal possesses good optical transmission in the entire UV-Visible region

  16. Studies of lead tungstate crystal matrices in high energy beams for the CMS electromagnetic calorimeter at the LHC

    CERN Document Server

    Alexeev, G; Baillon, Paul; Barney, D; Bassompierre, Gabriel; Bateman, E; Bell, K W; Benhammou, Ya; Bloch, P; Bomestar, D; Borgia, B; Bourotte, J; Burge, S R; Cameron, W; Chipaux, Rémi; Cockerill, D J A; Connolly, J; Dafinei, I; Denes, P; Depasse, P; Deiters, K; Dobrzynski, Ludwik; El-Mamouni, H; Faure, J L; Felcini, Marta; Finger, M H; Flügel, T; Gautheron, F; Givernaud, Alain; Gninenko, S N; Godinovic, N; Graham, D J; Guillaud, J P; Guschin, E; Haguenauer, Maurice; Hillemanns, H; Hofer, H; Ille, B; Jääskeläinen, S; Katchanov, V A; Kennedy, B W; Kirn, T; Korzhik, M V; Lassila-Perini, K M; Lebeau, M; Lebrun, P; Lecoq, P; Lecoeur, Gérard; Lecomte, P; Leonardi, E; Locci, E; Loos, R; Ma, D; Martin, F; Mendiburu, J P; Musienko, Yu V; Nédélec, P; Nessi-Tedaldi, F; Newbold, D; Newman, H; Oukhanov, M; Pacciani, L; Peigneux, J P; Pirro, S; Popov, S; Puljak, I; Purves, C; Renker, D; Rondeaux, F; Rosso, E; Rusack, R W; Rykaczewski, H; Schmitz, D; Schneegans, M; Schwenke, J; Seez, Christopher J; Semeniouk, I N; Shagin, P M; Shevchenko, S; Shi, X; Sillou, D; Simohand, D; Singovsky, A V; Soric, I; Smith, B; Stephenson, R; Verrecchia, P; Vialle, J P; Virdee, Tejinder S; Zhu, R Y

    1997-01-01

    Using matrices of lead tungstate crystals energy resolutions better than 0.6% at 100 GeV have been achieved in the test beam in 1995. It has been demonstrated that a lead tungstate electromagnetic calorimeter read out by avalanche photodiodes can consistently achieve the excellent energy resolutions necessary to justify its construction in the CMS detector. The performance achieved has been understood in terms of the properties of the crystals and photodetectors.

  17. Hydrogen Energy Storage (HES) Activities at NREL; NREL (National Renewable Energy Laboratory)

    Energy Technology Data Exchange (ETDEWEB)

    Eichman, J.

    2015-04-21

    This presentation provides an overview of hydrogen and energy storage, including hydrogen storage pathways and international power-to-gas activities, and summarizes the National Renewable Energy Laboratory's hydrogen energy storage activities and results.

  18. Energy and Man's Environment Activity Guide: An Interdisciplinary Teacher's Guide to Energy and Environmental Activities, Section Four - Impacts of Energy.

    Science.gov (United States)

    Jones, John, Ed.

    This publication presents the activities pertaining to the fourth goal of this activity guide series. The activities in this publication focus on the socioeconomic effects of energy uses and crises and the understandings needed to assess those effects. These materials are appropriate for middle school and junior high school students. These…

  19. Anchoring energy enhancement and pretilt angle control of liquid crystal alignment on polymerized surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Weng, Libo; Chien, Liang-Chy [Liquid Crystal Institute, Kent State University, Kent, Ohio 44242 (United States); Liao, Pei-Chun [Liquid Crystal Institute, Kent State University, Kent, Ohio 44242 (United States); AU Optronics Corporation, Hsinchu, 300, Taiwan (China); Lin, Chen-Chun; Ting, Tien-Lun; Hsu, Wen-Hao; Su, Jenn-Jia [AU Optronics Corporation, Hsinchu, 300, Taiwan (China)

    2015-09-15

    We demonstrate enhanced surface anchoring energy and control of pretilt angle in a nematic liquid crystal cell with vertical alignment and polymerized surfaces (PS-VA). The polymerized surfaces are formed by ultraviolet (UV) irradiation-induced phase separation of a minute amount of a reactive monomer in the vertical-aligned nematic liquid crystal. By introducing a bias voltage during UV curing, surface-localized polymer protrusions with a dimension of 100nm and a field-induced pretilt angle are observed. Experimental evidences and theoretical analyses validate that PS-VA has increased surface anchoring strength by two folds and pretilt angle has been changed from 89° to 86° compared to those of a VA cell. The enabling PS-VA cell technique with excel electro-optical properties such as very good dark state, high optical contrast, and fast rise and decay times may lead to development of a wide range of applications.

  20. Real-time Crystal Growth Visualization and Quantification by Energy-Resolved Neutron Imaging

    Science.gov (United States)

    Tremsin, Anton S.; Perrodin, Didier; Losko, Adrian S.; Vogel, Sven C.; Bourke, Mark A.M.; Bizarri, Gregory A.; Bourret, Edith D.

    2017-01-01

    Energy-resolved neutron imaging is investigated as a real-time diagnostic tool for visualization and in-situ measurements of “blind” processes. This technique is demonstrated for the Bridgman-type crystal growth enabling remote and direct measurements of growth parameters crucial for process optimization. The location and shape of the interface between liquid and solid phases are monitored in real-time, concurrently with the measurement of elemental distribution within the growth volume and with the identification of structural features with a ~100 μm spatial resolution. Such diagnostics can substantially reduce the development time between exploratory small scale growth of new materials and their subsequent commercial production. This technique is widely applicable and is not limited to crystal growth processes. PMID:28425461

  1. Performance of bent-crystal x-ray microscopes for high energy density physics research.

    Science.gov (United States)

    Schollmeier, Marius S; Geissel, Matthias; Shores, Jonathon E; Smith, Ian C; Porter, John L

    2015-06-01

    We present calculations for the field of view (FOV), image fluence, image monochromaticity, spectral acceptance, and image aberrations for spherical crystal microscopes, which are used as self-emission imaging or backlighter systems at large-scale high energy density physics facilities. Our analytic results are benchmarked with ray-tracing calculations as well as with experimental measurements from the 6.151 keV backlighter system at Sandia National Laboratories. The analytic expressions can be used for x-ray source positions anywhere between the Rowland circle and object plane. This enables quick optimization of the performance of proposed but untested, bent-crystal microscope systems to find the best compromise between FOV, image fluence, and spatial resolution for a particular application.

  2. Anchoring energy enhancement and pretilt angle control of liquid crystal alignment on polymerized surfaces

    Directory of Open Access Journals (Sweden)

    Libo Weng

    2015-09-01

    Full Text Available We demonstrate enhanced surface anchoring energy and control of pretilt angle in a nematic liquid crystal cell with vertical alignment and polymerized surfaces (PS-VA. The polymerized surfaces are formed by ultraviolet (UV irradiation-induced phase separation of a minute amount of a reactive monomer in the vertical-aligned nematic liquid crystal. By introducing a bias voltage during UV curing, surface-localized polymer protrusions with a dimension of 100nm and a field-induced pretilt angle are observed. Experimental evidences and theoretical analyses validate that PS-VA has increased surface anchoring strength by two folds and pretilt angle has been changed from 89° to 86° compared to those of a VA cell. The enabling PS-VA cell technique with excel electro-optical properties such as very good dark state, high optical contrast, and fast rise and decay times may lead to development of a wide range of applications.

  3. Real-time Crystal Growth Visualization and Quantification by Energy-Resolved Neutron Imaging

    Science.gov (United States)

    Tremsin, Anton S.; Perrodin, Didier; Losko, Adrian S.; Vogel, Sven C.; Bourke, Mark A. M.; Bizarri, Gregory A.; Bourret, Edith D.

    2017-04-01

    Energy-resolved neutron imaging is investigated as a real-time diagnostic tool for visualization and in-situ measurements of “blind” processes. This technique is demonstrated for the Bridgman-type crystal growth enabling remote and direct measurements of growth parameters crucial for process optimization. The location and shape of the interface between liquid and solid phases are monitored in real-time, concurrently with the measurement of elemental distribution within the growth volume and with the identification of structural features with a ~100 μm spatial resolution. Such diagnostics can substantially reduce the development time between exploratory small scale growth of new materials and their subsequent commercial production. This technique is widely applicable and is not limited to crystal growth processes.

  4. High Energy Activation Data Library (HEAD-2009)

    CERN Document Server

    Korovin, Yury A; Konobeyev, Alexander Yu; Stankovskiy, Alexey Yu; Mashnik, Stepan G

    2010-01-01

    A proton activation data library for 682 nuclides from 1-H to 210-Po in the energy range from 150 MeV up to 1 GeV was developed. To calculate proton activation data, the MCNPX 2.6.0 and CASCADE/INPE codes were chosen. Different intranuclear cascade, preequilibrium, and equilibrium nuclear reaction models and their combinations were used. The optimum calculation models have been chosen on the basis of statistical correlations for calculated and experimental proton data taken from the EXFOR library of experimental nuclear data. All the data are written in ENDF-6 format. The library is called HEPAD-2008 (High-Energy Proton Activation Data). A revision of IEAF-2005 neutron activation data library has been performed: A set of nuclides for which the cross-section data can be (and were) updated using more modern and improved models is specified, and the corresponding calculations have been made in the present work. The new version of the library is called IEAF-2009. The HEPAD-2008 and IEAF-2009 are merged to the fin...

  5. Gradient-index phononic crystal lens-based enhancement of elastic wave energy harvesting

    Science.gov (United States)

    Tol, S.; Degertekin, F. L.; Erturk, A.

    2016-08-01

    We explore the enhancement of structure-borne elastic wave energy harvesting, both numerically and experimentally, by exploiting a Gradient-Index Phononic Crystal Lens (GRIN-PCL) structure. The proposed GRIN-PCL is formed by an array of blind holes with different diameters on an aluminum plate, where the blind hole distribution is tailored to obtain a hyperbolic secant gradient profile of refractive index guided by finite-element simulations of the lowest asymmetric mode Lamb wave band diagrams. Under plane wave excitation from a line source, experimentally measured wave field validates the numerical simulation of wave focusing within the GRIN-PCL domain. A piezoelectric energy harvester disk located at the first focus of the GRIN-PCL yields an order of magnitude larger power output as compared to the baseline case of energy harvesting without the GRIN-PCL on the uniform plate counterpart.

  6. Energy Minimization for Liquid Crystal Equilibrium with Electric and Flexoelectric Effects

    CERN Document Server

    Adler, J H; Benson, T R; Emerson, D B; MacLachlan, S P

    2014-01-01

    This paper outlines an energy-minimization finite-element approach to the modeling of equilibrium configurations for nematic liquid crystals in the presence of internal and external electric fields. The method targets minimization of system free energy based on the electrically and flexoelectrically augmented Frank-Oseen free energy models. The Hessian, resulting from the linearization of the first-order optimality conditions, is shown to be invertible for both models when discretized by a mixed finite-element method under certain assumptions. This implies that the intermediate discrete linearizations are well-posed. A coupled multigrid solver with Vanka-type relaxation is proposed and numerically vetted for approximation of the solution to the linear systems arising in the linearizations. Two electric model numerical experiments are performed with the proposed iterative solver. The first compares the algorithm's solution of a classical Freedericksz transition problem to the known analytical solution and demo...

  7. Activation Energy of Tantalum-Tungsten Oxide Thermite Reaction

    Energy Technology Data Exchange (ETDEWEB)

    Cervantes, O; Kuntz, J; Gash, A; Munir, Z

    2010-02-25

    The activation energy of a high melting temperature sol-gel (SG) derived tantalum-tungsten oxide thermite composite was determined using the Kissinger isoconversion method. The SG derived powder was consolidated using the High Pressure Spark Plasma Sintering (HPSPS) technique to 300 and 400 C to produce pellets with dimensions of 5 mm diameter by 1.5 mm height. A custom built ignition setup was developed to measure ignition temperatures at high heating rates (500-2000 C {center_dot} min{sup -1}). Such heating rates were required in order to ignite the thermite composite. Unlike the 400 C samples, results show that the samples consolidated to 300 C undergo an abrupt change in temperature response prior to ignition. This change in temperature response has been attributed to the crystallization of the amorphous WO{sub 3} in the SG derived Ta-WO{sub 3} thermite composite and not to a pre-ignition reaction between the constituents. Ignition temperatures for the Ta-WO{sub 3} thermite ranged from approximately 465-670 C. The activation energy of the SG derived Ta-WO{sup 3} thermite composite consolidated to 300 and 400 C were determined to be 37.787 {+-} 1.58 kJ {center_dot} mol{sup -1} and 57.381 {+-} 2.26 kJ {center_dot} mol{sup -1}, respectively.

  8. On the activation energy of the formic acid oxidation reaction on platinum electrodes

    OpenAIRE

    Perales-Rondón, Juan V.; Herrero, Enrique; Feliu, Juan M

    2015-01-01

    A temperature dependent study on the formic acid oxidation reaction has been carried out in order to determine the activation energy of this reaction on different platinum single crystal electrodes, namely Pt(1 0 0), Pt(1 1 1), Pt(5 5 4) and Pt(5 4 4) surfaces. The chronoamperometric transients obtained with pulsed voltammetry have been analyzed to determine the current densities through the active intermediate and the CO formation rate. From the temperature dependency of those parameters, th...

  9. Cluster model calculation of N near K-edge energy-loss fine structures in hexagonal GaN crystal

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A cluster model is used to calculate electron energy-loss fine structures in crystal. The multiple-scattering self-consistent-field method is employed in the calculation. Our theoretical results of N near K-edge energy loss fine structures in hexagonal GaN crystal are in good agreement with the experimental spectra. Future possible experiments in energy-filtered transmission electron microscopy (EFTEM) are discussed and proposed because our theoretical work can provide clear assignments for transmitted electrons with different energy losses.

  10. Li2MoO4 crystal growth from solution activated by low-frequency vibrations

    Science.gov (United States)

    Barinova, Olga; Sadovskiy, Andrey; Ermochenkov, Ivan; Kirsanova, Svetlana; Sukhanova, Ekaterina; Kostikov, Vladimir; Belov, Stanislav; Mozhevitina, Elena; Khomyakov, Andrew; Kuchuk, Zhanna; Zharikov, Eugeny; Avetissov, Igor

    2017-01-01

    The possibility of Li2MoO4 crystal growth from aqueous solutions activated by axial vibrational control (AVC) technique was investigated. It was found out that a low-frequency mechanical activation of the solution led to an increase of Li2MoO4 equilibrium solubility in aqueous solution for 11 rel% in the 25-29 °C temperature range. The changes in solution structure were analyzed in situ by Raman study of the solution. The AVC activation of solution resulted in a re-faceting of growing crystals, a smoothing of a face surface morphology and reduction of water content in the crystal.

  11. Can Crystal Symmetry and Packing Influence the Active Site Conformation of Homohexameric Purine Nucleoside Phosphorylases?

    Directory of Open Access Journals (Sweden)

    Marija Luić

    2016-06-01

    Full Text Available It is generaly believed that enzymes retain most of their functionality in the crystal form due to the large solvent content of protein crystals. This is facilitated by the fact that their natural environment in solution is not too far from the one found in the crystal form. Nevertheless, if the nature of the enzyme is such to require conformational changes, overcoming of the crystal packing constraints may prove to be too difficult. Such conformational change is present in one class of enzymes (purine nucleoside phosphorylases, that is the subject of our scientific interest for many years. The influence of crystal symmetry and crystal packing on the conformation of the active sites in the case of homohexameric purine nucleoside phosphorylases is presented and analysed. This work is licensed under a Creative Commons Attribution 4.0 International License.

  12. Electrically active light-element complexes in silicon crystals grown by cast method

    Science.gov (United States)

    Sato, Kuniyuki; Ogura, Atsushi; Ono, Haruhiko

    2016-09-01

    Electrically active light-element complexes called thermal donors and shallow thermal donors in silicon crystals grown by the cast method were studied by low-temperature far-infrared absorption spectroscopy. The relationship between these complexes and either crystal defects or light-element impurities was investigated by comparing different types of silicon crystals, that is, conventional cast-grown multicrystalline Si, seed-cast monolike-Si, and Czochralski-grown Si. The dependence of thermal and the shallow thermal donors on the light-element impurity concentration and their annealing behaviors were examined to compare the crystals. It was found that crystal defects such as dislocations and grain boundaries did not affect the formation of thermal or shallow thermal donors. The formation of these complexes was dominantly affected by the concentration of light-element impurities, O and C, independent of the existence of crystal defects.

  13. Beta-glucosidase enzymatic activity of crystal polypeptide of the Bacillus thuringiensis strain 1.1.

    Science.gov (United States)

    Papalazaridou, A; Charitidou, L; Sivropoulou, A

    2003-01-01

    The crystals of Bacillus thuringiensis strain 1.1 consist of the 140 kDa delta-endotoxin, which exhibits beta-glucosidase enzymatic activity, based on the following data. (i) Purified crystals exhibit beta-glucosidase enzymatic activity. When the crystals are reacted with specific antibodies directed either against the commercial (almond purified) beta-glucosidase or against the 140 kDa polypeptide, then considerable reduction of enzymatic activity is observed almost at the same level with both antibodies. (ii) Commercial beta-glucosidase and the 140 kDa crystal polypeptide share antigenic similarities; in Western immunoblots, the 140 kDa crystal polypeptide is recognized by anti-beta-glucosidase antibodies, and commercial beta-glucosidase is recognized by anti-140-kDa antibodies. (iii) The enzymatic properties of commercial beta-glucosidase and that resident in the crystals of B. thuringiensis strain 1.1 are very similar. Thus, both enzymes hydrolyze a wide range of substrates (aryl-beta-glucosides, disaccharides with alpha- or beta-linkage polysaccharides) and have an optimum activity at 40 degrees C and pH 5. Both enzymes are relatively thermostable and are resistant to end-product inhibition by glucose. Additionally, they show the same pattern of inhibition or activation by several chemical compounds. (iv) The crystals and commercial beta-glucosidase show almost equivalent levels of insecticidal activity against Drosophila melanogaster larvae and, furthermore, cause reduction in adult flies that emerge from larvae surviving treatment.

  14. ERP Energy and Cognitive Activity Correlates

    Science.gov (United States)

    Schillaci, Michael Jay; Vendemia, Jennifer M. C.

    2014-03-01

    We propose a novel analysis approach for high-density event related scalp potential (ERP) data where the integrated channel-power is used to attain an energy density functional state for channel-clusters of neurophysiological significance. The method is applied to data recorded during a two-stimulus, directed lie paradigm and shows that deceptive responses emit between 8% and 10% less power. A time course analysis of these cognitive activity measures over posterior and anterior regions of the cortex suggests that neocortical interactions, reflecting the differing workload demands during executive and semantic processes, take about 50% longer for the case of deception. These results suggest that the proposed method may provide a useful tool for the analysis of ERP correlates of high-order cognitive functioning. We also report on a possible equivalence between the energy functional distribution and near-infrared signatures that have been measured with other modalities.

  15. Thermodynamic considerations about the crystallization for the dissolution: free energy of crystallization. Consideraciones termodinamicas sobre la cristalizacion a partir de disolucion: energia libre de cristalizacion

    Energy Technology Data Exchange (ETDEWEB)

    Torrent Burgues, J. (Departamento de Ingenieria Quimica, Universidad Politecnica de Cataluna, Tarrasa (Spain))

    1994-01-01

    A thermodynamic treatment has been used to obtain, with different degrees of approximation, the total change in the Gibbs energy for the crystallization of hydrated and non-hydrated solids. Different equations have been deduced and their degree of accuracy tested for several electrolytes. Calculations have been done to show the applicability of the change in the Gibbs energy for the simultaneous precipitation of electrolytes with different stoichiometry and a common ion. (Author) 17 refs.

  16. Active Photonic Crystal Switches: Modeling, Design and Experimental Characterization

    DEFF Research Database (Denmark)

    Heuck, Mikkel; Yu, Yi; Kristensen, Philip Trøst;

    2013-01-01

    In this paper, we present recent progress in modeling, design, fabrication and experimental characterization of InP photonic crystal all-optical switches. Novel designs with increased flexibility and performance are presented, and their operation using high speed data signals is analyzed numerica......In this paper, we present recent progress in modeling, design, fabrication and experimental characterization of InP photonic crystal all-optical switches. Novel designs with increased flexibility and performance are presented, and their operation using high speed data signals is analyzed...

  17. Design of Continuous Crystallizers for Production of Active Pharmaceutical Ingredients

    DEFF Research Database (Denmark)

    Capellades Mendez, Gerard; Christensen, Troels V.

    Manufacturing (CPM) could lead to significant reductions in the production costs and an improved consistency of the product quality. As a result, development of such processes has received a significant interest in the past decade. To be able to compete in a patent-driven industry with relatively small annual...... production rates, CPM should be conducted in versatile units that offer short process development times and can be used for production of different compounds. This PhD project deals with the development of novel crystallizer configurations and process design methods oriented to the crystallization of APIs...

  18. Energy scavenging based on a single-crystal PMN-PT nanobelt

    OpenAIRE

    Fan Wu; Wei Cai; Yao-Wen Yeh; Shiyou Xu; Nan Yao

    2016-01-01

    Self-powered nanodevices scavenging mechanical energy require piezoelectric nanostructures with high piezoelectric coefficients. Here we report the fabrication of a single-crystal (1 − x)Pb(Mg1/3Nb2/3)O3 − xPbTiO3 (PMN-PT) nanobelt with a superior piezoelectric constant (d33 = ~550 pm/V), which is approximately ~150%, 430%, and 2100% of the largest reported values for previous PMN-PT, PZT and ZnO nanostructures, respectively. The high d33 of the single-crystalline PMN-PT nanobelt results from...

  19. Synthesis, Crystal Structure and Insecticidal Activity of the Optical Active Neonicotinoid Analogues

    Institute of Scientific and Technical Information of China (English)

    Xue Sijia; Bu Hongfei; Liu Li; Xu Xiao; Ma Xubo

    2011-01-01

    Eight novel neonicotinoid analogues 1-(2-tetrahydrofurfuryl)-5-substituted-1,3,5-hexahydrotriazine-2-N-ni-troimines 3a-3h were synthesized, and their structures were characterized by 1H NMR, IR and elemental analysis. The stereostructure of 3a was determined by the single-crystal X-ray analysis, which exhibits a half-chair conformation and dihedral angle is 49.70°. The preliminary bioassay tests showed that all the title compounds exhibited good insecticide activities against Nilaparvata legen (N. legen).

  20. Raman active high energy excitations in URu{sub 2}Si{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Buhot, Jonathan [Laboratoire Matériaux et Phénomènes Quantiques, UMR 7162 CNRS, Université Paris Diderot - Paris 7, Bât. Condorcet, 75205 Paris Cedex 13 (France); High Field Magnet Laboratory (HFML - EMFL), Institute for Molecules and Materials, Radboud University, Toernooiveld 7, 6525 ED Nijmegen (Netherlands); Gallais, Yann; Cazayous, Maximilien; Sacuto, Alain [Laboratoire Matériaux et Phénomènes Quantiques, UMR 7162 CNRS, Université Paris Diderot - Paris 7, Bât. Condorcet, 75205 Paris Cedex 13 (France); Piekarz, Przemysław [Institute of Nuclear Physics, Polish Academy of Sciences, 31-342 Krakòw (Poland); Lapertot, Gérard [Université Grenoble Alpes, INAC-SPSMS, F-38000 Grenoble (France); CEA, INAC-SPSMS, F-38000 Grenoble (France); Aoki, Dai [Université Grenoble Alpes, INAC-SPSMS, F-38000 Grenoble (France); CEA, INAC-SPSMS, F-38000 Grenoble (France); Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Méasson, Marie-Aude, E-mail: marie-aude.measson@univ-paris-diderot.fr [Laboratoire Matériaux et Phénomènes Quantiques, UMR 7162 CNRS, Université Paris Diderot - Paris 7, Bât. Condorcet, 75205 Paris Cedex 13 (France)

    2017-02-01

    We have performed Raman scattering measurements on URu{sub 2}Si{sub 2} single crystals on a large energy range up to ∼1300 cm{sup −1} and in all the Raman active symmetries as a function of temperature down to 15 K. A large excitation, active only in the E{sub g} symmetry, is reported. It has been assigned to a crystal electric field excitation on the Uranium site. We discuss how this constrains the crystal electric field scheme of the Uranium ions. Furthermore, three excitations in the A{sub 1g} symmetry are observed. They have been associated to double Raman phonon processes consistently with ab initio calculations of the phonons dispersion.

  1. Active III-V Semiconductor Photonic Crystal Waveguides

    DEFF Research Database (Denmark)

    Ek, Sara; Chen, Yaohui; Schubert, Martin;

    2011-01-01

    We experimentally demonstrate enhanced amplified spontaneous emission in a quantum well III-V semiconductor photonic crystal waveguide slab. The effect is described by enhanced light matter interaction with the decrease of the group velocity. These are promising results for future compact devices...... for terabit/s communication, such as miniaturised semiconductor optical amplifiers and mode-locked lasers....

  2. Monitoring and validating active site redox states in protein crystals.

    Science.gov (United States)

    Antonyuk, Svetlana V; Hough, Michael A

    2011-06-01

    High resolution protein crystallography using synchrotron radiation is one of the most powerful tools in modern biology. Improvements in resolution have arisen from the use of X-ray beamlines with higher brightness and flux and the development of advanced detectors. However, it is increasingly recognised that the benefits brought by these advances have an associated cost, namely deleterious effects of X-ray radiation on the sample (radiation damage). In particular, X-ray induced reduction and damage to redox centres has been shown to occur much more rapidly than other radiation damage effects, such as loss of resolution or damage to disulphide bridges. Selection of an appropriate combination of in-situ single crystal spectroscopies during crystallographic experiments, such as UV-visible absorption and X-ray absorption spectroscopy (XAFS), allows for effective monitoring of redox states in protein crystals in parallel with structure determination. Such approaches are also essential in cases where catalytic intermediate species are generated by exposure to the X-ray beam. In this article, we provide a number of examples in which multiple single crystal spectroscopies have been key to understanding the redox status of Fe and Cu centres in crystal structures. This article is part of a Special Issue entitled: Protein Structure and Function in the Crystalline State.

  3. Domains of Bacillus thuringiensis crystal proteins involved in insecticidal activity

    NARCIS (Netherlands)

    Bosch, H.J.; Schipper, B.; Kleij, van der H.; Maagd, de R.A.; Stiekema, W.J.

    1994-01-01

    The expected increase in application of Bacillus thuringiensis (Bt) in crop protection makes it necessary to anticipate the development of Bt-resistant insects. To safeguard the long-term use of Bt-based insecticides, we studied the mode of action of Bt crystal proteins. CryIA(b), CryIC and CryIE ar

  4. Controlled transition dipole alignment of energy donor and energy acceptor molecules in doped organic crystals, and the effect on intermolecular Förster energy transfer.

    Science.gov (United States)

    Wang, Huan; Yue, Bailing; Xie, Zengqi; Gao, Bingrong; Xu, Yuanxiang; Liu, Linlin; Sun, Hongbo; Ma, Yuguang

    2013-03-14

    The orientation factor κ(2) ranging from 0 to 4, which depends on the relative orientation of the transition dipoles of the energy donor (D) and the energy acceptor (A) in space, is one of the pivotal factors deciding the efficiency and directionality of resonance energy transfer (RET) in a D-A molecular system. In this work, tetracene (Tc) and pentacene (Pc) are successfully doped in a trans-1,4-distyrylbenzene (DSB) crystalline lattice to form definite D-A mutually perpendicular transition dipole orientations. The cross D-A dipole arrangement results in an extremely small orientation factor, which is about two orders smaller than that in the disordered films. The energy transfer properties from the host (DSB) to the guest (Tc/Pc) were investigated in detail by steady-state as well as time-resolved fluorescence spectroscopy. Our experimental research results show that the small value of κ(2) allows less or partial energy transfer from the host (DSB) to the guest (Tc) in a wide range of guest concentration, with the Förster distance of around 1.5 nm. By controlling the doping concentrations in the Tc and Pc doubly doped DSB crystals, we demonstrate, as an example, for the first time the application of the restricted energy transfer by D-A cross transition dipole arrangement for preparation of a large-size, white-emissive organic crystal with the CIE coordinates of (0.36, 0.37) approaching an ideal white light. In contrast, Tc is also doped in an anthracene crystalline lattice to form head-to-tail D-A transition dipole alignment, which is proved to be highly effective to promote the intermolecular energy transfer. In this doped system, the orientation factor is relatively large and the Förster distance is around 7 nm.

  5. Barbiturate bearing aroylhydrazine derivatives: Synthesis, NMR investigations, single crystal X-ray studies and biological activity

    Science.gov (United States)

    Giziroglu, Emrah; Sarikurkcu, Cengiz; Aygün, Muhittin; Basbulbul, Gamze; Soyleyici, H. Can; Firinci, Erkan; Kirkan, Bulent; Alkis, Ayse; Saylica, Tayfur; Biyik, Halil

    2016-03-01

    A series of barbituric acid aroylhydrazine derivatives have been prepared from their corresponding 1,3-dimethyl-5-acetyl barbituric acid and aroylhydrazines. All compounds have been fully characterized by using FT-IR, multinuclear NMR (1H, 13C) and Mass (MS) spectrometry. We also describe the X-ray crystal structure of 3a, which crystallizes in the monoclinic P21/n space group. The crystal structure is stabilized with infinite linear chains of dimeric units. Furthermore, all compounds were investigated for their tyrosinase inhibition, antioxidative and antimicrobial activies. The results from biological activity assays have shown that all of compounds have excellent antioxidant, significant tyrosinase inhibition and moderate antimicrobial activity.

  6. Crystal Structure of the Geobacillus stearothermophilus Carboxylesterase Est55 and Its Activation of Prodrug CPT-11

    OpenAIRE

    Liu, Ping; Ewis, Hosam E.; Tai, Phang C.; Lu, Chung-Dar; Weber, Irene T.

    2006-01-01

    Several mammalian carboxylesterases were shown to activate the prodrug irinotecan (CPT-11) to produce SN-38, a topoisomerase inhibitor used in cancer therapy. However, the potential use of bacterial carboxylesterases, which have the advantage of high stability, has not been explored. We present the crystal structure of the carboxyesterase Est55 from Geobacillus stearothermophilus and evaluation of its enzyme activity on CPT-11. Crystal structures were determined at pH 6.2 and 6.8 and resoluti...

  7. Materials for Alternative Energies: Computational Materials Discovery and Crystal Structure Prediction

    Science.gov (United States)

    Wolverton, Chris

    2013-03-01

    Many of the key technological problems associated with alternative energies may be traced back to the lack of suitable materials. The materials discovery process may be greatly aided by the use of computational methods, particular those atomistic methods based on density functional theory. In this talk, we present an overview of recent work on energy-related materials from density-functional based approaches. We have developed novel computational tools which enable accurate prediction of crystal structures for new materials (using both Monte Carlo and Genetic Algorithm based approaches), materials discovery via high-throughput, data mining techniques, and automated phase diagram calculations. We highlight applications in the area of Li battery materials and hydrogen storage materials.

  8. Energy-bandwidth trade-off in all-optical photonic crystal microcavity switches

    DEFF Research Database (Denmark)

    Heuck, Mikkel; Kristensen, Philip Trøst; Mørk, Jesper

    2011-01-01

    The performance of all-optical switches is a compromise between the achievable bandwidth of the switched signal and the energy requirement of the switching operation. In this work we consider a system consisting of a photonic crystal cavity coupled to two input and two output waveguides....... As a specific example of a switching application, we investigate the demultiplexing of an optical time division multiplexed signal. To quantify the energy-bandwidth trade-off, we introduce a figure of merit for the detection of the demultiplexed signal. In such investigations it is crucial to consider...... patterning effects, which occur on time scales that are longer than the bit period. Our analysis is based on a coupled mode theory, which allows for an extensive investigation of the influence of the system parameters on the switching dynamics. The analysis is shown to provide new insights into the ultrafast...

  9. Vibration energy harvester with sustainable power based on a single-crystal piezoelectric cantilever array.

    Science.gov (United States)

    Kim, Moonkeun; Lee, Sang-Kyun; Ham, Yong-Hyun; Yang, Yil Suk; Kwon, Jong-Kee; Kwon, Kwang-Ho

    2012-08-01

    We designed and fabricated a bimorph cantilever array for sustainable power with an integrated Cu proof mass to obtain additional power and current. We fabricated a cantilever system using single-crystal piezoelectric material and compared the calculations for single and arrayed cantilevers to those obtained experimentally. The vibration energy harvester had resonant frequencies of 60.4 and 63.2 Hz for short and open circuits, respectively. The damping ratio and quality factor of the cantilever device were 0.012 and 41.66, respectively. The resonant frequency at maximum average power was 60.8 Hz. The current and highest average power of the harvester array were found to be 0.728 mA and 1.61 mW, respectively. The sustainable maximum power was obtained after slightly shifting the short-circuit frequency. In order to improve the current and power using an array of cantilevers, we also performed energy conversion experiments.

  10. All organic host-guest crystals based on a dumb-bell-shaped conjugated host for light harvesting through resonant energy transfer.

    Science.gov (United States)

    Winkler, Reingard; Berger, Ricarda; Manca, Marianna; Hulliger, Jürg; Weber, Edwin; Loi, Maria A; Botta, Chiara

    2012-01-16

    Together we glow: Fully organic host-guest crystals with two dyes inserted in their parallel nanochannels display broad emission in the visible range thanks to resonant energy transfer. The conjugated host crystal provides light harvesting in the UV region.

  11. Effect of Disclination Lines on Free Energy of Nematic Liquid Crystals

    Institute of Scientific and Technical Information of China (English)

    YANG Guo-Hong; ZHANG Hui; TIAN Li-Jun; WANG Yu-Sheng; DUAN Yi-Shi

    2005-01-01

    In the light of φ-mapping method and topological current theory, the effect of disclination lines on the free energy density of nematic liquid crystals is studied. It is pointed out that the total Frank free energy density can be divided into two parts. One is the distorted energy density of director field around the disclination lines. The other is the saddle-splay energy density, which is shown to be centralized at the disclination lines and to be topologically quantized in the unit of kπ /2 when the Jacobian determinant of the director field does not vanish at the singularities of the director field. The topological quantum numbers are determined by the Hopf indices and Brouwer degrees of the director field at the disclination lines, i.e., the disclination strengthes. When the Jacobian determinant vanishes, the generation, annihilation, intersection, splitting and merging processes of the saddle-splay energy density are detailed in the neighborhoods of the limit points and bifurcation points, respectively. It is shown that the disclination line with high topological quantum number is unstable and will evolve to the low topological quantum number states through the splitting process.

  12. Non-destructive analysis of didymium and praseodymium molybdate crystals using energy dispersive X-ray fluorescence technique

    Science.gov (United States)

    Bhat, C. K.; Joseph, Daisy; Pandita, Sanjay; Kotru, P. N.

    2016-08-01

    Analysis of didymium (Di) and praseodymium molybdate crystals were carried out using energy dispersive X-ray fluorescence (EDXRF). The assigned empirical chemical formulae of the composites were tested and verified by the EDXRF technique by estimating experimental major elemental concentration ratios. On the Basis of these ratios, the established formulae for some of the composite materials have been verified and suggestions made for their refinement. Non-destructive technique used in this analysis enables to retain the original crystal samples and makes rapid simultaneous scan of major elements such as La, Pr, Ned and Mo as well as impurities such as Ce. Absence of samarium(Sm) in the spectrum during analysis of didymium molybdate crystals indicated an incomplete growth of mixed rare earth single crystal. These crystals (e.g.,Di) are shown to be of modified stoichiometry with Ce as trace impurity.

  13. Slow-light-enhanced gain in active photonic crystal waveguides

    DEFF Research Database (Denmark)

    Ek, Sara; Hansen, Per Lunnemann; Chen, Yaohui

    2014-01-01

    crystal structural parameters, the maximum value of the gain coefficient can be increased compared with a ridge waveguide structure and at the same time the spectral position of the peak gain be controlled. The experimental results are in qualitative agreement with theory and show that gain values similar...... to those realized in state-of-the-art semiconductor optical amplifiers should be attainable in compact photonic integrated amplifiers...

  14. Effects of supported (nBuCp)2ZrCl2 catalyst active center multiplicity on crystallization kinetics of ethylene homo- and copolymers

    KAUST Repository

    Atiqullah, Muhammad

    2014-07-01

    Two different supported zirconocene, that is, bis(n-butylcyclopentadienyl) zirconium dichloride (nBuCp)2ZrCl2, catalysts were synthesized. Each catalyst was used to prepare one ethylene homopolymer and one ethylene-1-hexene copolymer. Catalyst active center multiplicity and polymer crystallization kinetics were modeled. Five separate active center types were predicted, which matched the successive self-nucleation and annealing (SSA) peak temperatures. The predicted crystallinity well matched the differential scanning calorimetric (DSC) values for a single Avrami-Erofeev index, which ranged between 2 and 3 for the polymers experimented. The estimated apparent crystallization activation energy Ea did not vary with cooling rates, relative crystallinity α, and crystallization time or temperature. Therefore, the concept of variable/instantaneous activation energy was not found to hold. Ea linearly increased with the weight average lamellar thickness Lwav DSC-GT; and for each homopolymer, it exceeded that of the corresponding copolymer. Higher Ea, hence slower crystallization, was identified as a pre-requisite to attain higher crystallinity. Crystallization parameters were correlated to polymer backbone parameters, which are influenced by catalyst active center multiplicity. © 2013 Taiwan Institute of Chemical Engineers.

  15. Educational activities of CAREER: Crystallization Kinetics in Volcanology

    Science.gov (United States)

    Hammer, J. E.

    2011-12-01

    Professional development of teachers is recognized as critical for improving student learning outcomes. The major outreach initiative of my CAREER award was to develop a teacher professional development program for middle school (grades 6-8) teachers that would improve teacher's mastery of geoscience and basic science skills and practices and expose them to an authentic research environment. The explicit objectives of the Research Experience for Teachers in Volcano-Petrology (RET/V-P) were for teachers to (1) master technical skills for safe and productive laboratory work, (2) deepen understanding of science content, (3) develop scientific "habits of the mind" as outlined in the National Science Standards, and (4) hone science communication skills. Six teachers, one undergraduate, and two graduate students participated in the teacher professional development program during the summers of the CAREER award period. A subsequent EAR award now supports the program, and summer 2011 saw the participation of five additional teachers. The teachers span a wide range of educational backgrounds, prior exposure to geoscience, and teaching assignments at public and private schools. Each year, the program was modified using formative and summative evaluation tools to better serve the scheduling needs and content preferences. In general, the program has evolved from an emphasis on research exposure to an emphasis on imparting basic geoscience concepts. A myriad of approaches including field trips to local outcrops, lecture tutorials and lecture-based active engagement exercises (such as iclicker delivery of Geoscience Concept Inventory questions), with a taste of laboratory work (crystal growth experiments, optics primer), has emerged as the most successful means of achieving objectives 1-4, above. The first summer I advertised the RET/V-P, no teachers applied. (This challenge was overcome in subsequent years by targeting the solicitation using teacher list serves, the Hawaii

  16. A space bourne crystal diffraction telescope for the energy range of nuclear transitions

    Energy Technology Data Exchange (ETDEWEB)

    von Ballmoos, P.; Naya, J.E.; Albernhe, F.; Vedrenne, G. [Centre d`Etude Spatial des Rayonnements, Toulouse (France); Smither, R.K.; Faiz, M.; Fernandez, P.; Graber, T. [Argonne National Lab., IL (United States)

    1995-10-01

    Recent experimental work of the Toulouse-Argonne collaboration has opened for perspective of a focusing gamma-ray telescope operating in the energy range of nuclear transitions, featuring unprecedented sensitivity, angular and energy resolution. The instrument consists of a tunable crystal diffraction lens situated on a stabilized spacecraft, focusing gamma-rays onto a small array of Germanium detectors perched on an extendible boom. While the weight of such an instrument is less than 500 kg, it features an angular resolution of 15 in., an energy resolution of 2 keV and a 3 {sigma} narrow line sensitivity of a few times 10{sup {minus}7} photons s{sup {minus}1} cm{sup {minus}2} (10{sup 6} sec observation). This instrumental concept permits observation of any identified source at any selected line-energy in a range of typically 200 keV to 1300 keV. The resulting ``sequential`` operation mode makes sites of explosive nucleosynthesis natural scientific objectives for such a telescope: the nuclear lines of extragalactic supernovae ({sup 56}Ni, {sup 44}Ti, {sup 60}Fe) and galactic novae (p{sup {minus}}p{sup +} line, {sup 7}Be) are accessible to observation, one at a time, due to the erratic appearance and the sequence of half-lifes of these events. Other scientific objectives, include the narrow 511 keV line from galactic broad class annihilators (such as 1E1740-29, nova musca) and possible redshifted annihilation lines from AGN`s.

  17. Interfacial free energy of the NaCl crystal-melt interface from capillary wave fluctuations.

    Science.gov (United States)

    Benet, Jorge; MacDowell, Luis G; Sanz, Eduardo

    2015-04-07

    In this work we study, by means of molecular dynamics simulations, the solid-liquid interface of NaCl under coexistence conditions. By analysing capillary waves, we obtain the stiffness for different orientations of the solid and calculate the interfacial free energy by expanding the dependency of the interfacial free energy with the solid orientation in terms of cubic harmonics. We obtain an average value for the solid-fluid interfacial free energy of 89 ± 6 mN m(-1) that is consistent with previous results based on the measure of nucleation free energy barriers [Valeriani et al., J. Chem. Phys. 122, 194501 (2005)]. We analyse the influence of the simulation setup on interfacial properties and find that facets prepared as an elongated rectangular stripe give the same results as those prepared as squares for all cases but the 111 face. For some crystal orientations, we observe at small wave-vectors a behaviour not consistent with capillary wave theory and show that this behavior does not depend on the simulation setup.

  18. The Influence of Radiation Damage on the Deflection of High-Energy Beams in Bent Silicon Crystals

    CERN Document Server

    Biino, C; Doble, Niels T; Elsener, K; Gatignon, L; Grafström, P; Mikkelsen, U; Kirsebom, K; Møller, S P; Uggerhøj, Erik; Worm, T

    1996-01-01

    Experimental results obtained for deflection of 450 GeV/c protons channeling along the {111} planes in a bent, strongly irradiated silicon crystal are presented. A comparison between the deflection efficiencies in irradiated areas and non-irradiated areas in the crystal shows that irradiation by 2.4 · 1020 protons/cm2 leads to a reduction of around 30 % in deflection efficiency. As a consequence, beam-splitting and extraction from an accelerator by means of a bent crystal are feasible solutions at high energies even for intense beams and during long periods.

  19. Fabricating large two-dimensional single colloidal crystals by doping with active particles

    NARCIS (Netherlands)

    van der Meer, B; Filion, L; Dijkstra, M

    2016-01-01

    Using simulations we explore the behaviour of two-dimensional colloidal (poly)crystals doped with active particles. We show that these active dopants can provide an elegant new route to removing grain boundaries in polycrystals. Specifically, we show that active dopants both generate and are attract

  20. A Local Order Parameter-Based Method for Simulation of Free Energy Barriers in Crystal Nucleation.

    Science.gov (United States)

    Eslami, Hossein; Khanjari, Neda; Müller-Plathe, Florian

    2017-03-14

    While global order parameters have been widely used as reaction coordinates in nucleation and crystallization studies, their use in nucleation studies is claimed to have a serious drawback. In this work, a local order parameter is introduced as a local reaction coordinate to drive the simulation from the liquid phase to the solid phase and vice versa. This local order parameter holds information regarding the order in the first- and second-shell neighbors of a particle and has different well-defined values for local crystallites and disordered neighborhoods but is insensitive to the type of the crystal structure. The order parameter is employed in metadynamics simulations to calculate the solid-liquid phase equilibria and free energy barrier to nucleation. Our results for repulsive soft spheres and the Lennard-Jones potential, LJ(12-6), reveal better-resolved solid and liquid basins compared with the case in which a global order parameter is used. It is also shown that the configuration space is sampled more efficiently in the present method, allowing a more accurate calculation of the free energy barrier and the solid-liquid interfacial free energy. Another feature of the present local order parameter-based method is that it is possible to apply the bias potential to regions of interest in the order parameter space, for example, on the largest nucleus in the case of nucleation studies. In the present scheme for metadynamics simulation of the nucleation in supercooled LJ(12-6) particles, unlike the cases in which global order parameters are employed, there is no need to have an estimate of the size of the critical nucleus and to refine the results with the results of umbrella sampling simulations. The barrier heights and the nucleation pathway obtained from this method agree very well with the results of former umbrella sampling simulations.

  1. Electronic excitation energy transfer and nonstationary processes in KH2PO4:Tl crystals

    Science.gov (United States)

    Ogorodnikov, I. N.; Pustovarov, V. A.

    2017-04-01

    We report the results of our experimental study and numerical simulation of the electronic excitation energy transfer to impurity centers under conditions where nonstationary processes take place in the hydrogen sublattice of potassium dihydrogen phosphate (KH2PO4) single crystals doped with mercury-like Tl+ ions (KDP:Tl). We present the experimental results of our investigation of the decay kinetics of the transient optical absorption (100 ns-50 s) of intrinsic defects in the hydrogen sublattice of KDP:Tl obtained by pulsed absorption spectroscopy and the results of our study of the dynamics of the change in steady-state luminescence intensity with irradiation time (1-5000 s). To explain the transfer of the energy being released during electron recombination involving intrinsic KDP:Tl lattice defects, we formulate a mathematical model for the transfer of this energy to impurity Tl+ luminescence centers. Within the model being developed, we present the systems of differential balance equations describing the nonstationary processes in the electron subsystem and the hydrogen sublattice; provide a technique for calculating the pair correlation functions Y( r, t) of dissimilar defects based on the solution of the Smoluchowski equation for the system of mobile hydrogen sublattice defects; calculate the time-dependent reaction rate constants K( t) for various experimental conditions; and outline the peculiarities and results of the model parametrization based on our experimental data. Based on our investigation, the dramatic and significant effect of a gradual inertial increase by a factor of 50-100 in steady-state luminescence intensity in the 4.5-eV band in KDP:Tl crystals due to the luminescence of mercury-like Tl+ ions has been explained qualitatively and quantitatively.

  2. Studies of the surface structures of molecular crystals and of adsorbed molecular monolayers on the (111) crystal faces of platinum and silver by low-energy electron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Firment, L.E.

    1977-01-01

    The structures of molecular crystal surfaces were investigated for the first time by the use of low-energy electron diffraction (LEED). The experimental results from a variety of molecular crystals were examined and compared as a first step towards understanding the properties of these surfaces on a microscopic level. The method of sample preparation employed, vapor deposition onto metal single-crystal substrates at low temperatures in ultrahigh vacuum, allowed concurrent study of the structures of adsorbed monolayers on metal surfaces and of the growth processes of molecular films on metal substrates. The systems investigated were ice, ammonia, naphthalene, benzene, the n-paraffins (C/sub 3/ to C/sub 8/), cyclohexane, trioxane, acetic acid, propionic acid, methanol, and methylamine adsorbed and condensed on both Pt(111) and Ag(111) surfaces. Electron-beam-induced damage of the molecular surfaces was observed after electron exposures of 10/sup -4/ A sec cm/sup -2/ at 20 eV. Aromatic molecular crystal samples were more resistant to damage than samples of saturated molecules. The quality and orientation of the grown molecular crystal films were influenced by substrate preparation and growth conditions. Forty ordered monolayer structures were observed. 110 figures, 22 tables, 162 references.

  3. Coherent bremsstrahlung, coherent pair production, birefringence, and polarimetry in the 20–170 GeV energy range using aligned crystals

    Directory of Open Access Journals (Sweden)

    2008-04-01

    Full Text Available The processes of coherent bremsstrahlung (CB and coherent pair production (CPP based on aligned crystal targets have been studied in the energy range 20–170 GeV. The experimental arrangement allowed for measurements of single photon properties of these phenomena including their polarization dependences. This is significant as the theoretical description of CB and CPP is an area of active debate and development. With the approach used in this paper, both the measured cross sections and polarization observables are predicted very well. This indicates a proper understanding of CB and CPP up to energies of 170 GeV. Birefringence in CPP on aligned crystals is applied to determine the polarization parameters in our measurements. New technologies for high-energy photon beam optics including phase plates and polarimeters for linear and circular polarization are demonstrated in this experiment. Coherent bremsstrahlung for the strings-on-strings (SOS orientation yields a larger enhancement for hard photons than CB for the channeling orientations of the crystal. Our measurements and our calculations indicate low photon polarizations for the high-energy SOS photons.

  4. The Limit of Free Magnetic Energy in Active Regions

    Science.gov (United States)

    Moore, Ron; Falconer, David; Sterling, Alphonse

    2012-01-01

    By measuring from active-region magnetograms a proxy of the free energy in the active region fs magnetic field, it has been found previously that (1) there is an abrupt upper limit to the free energy the field can hold that increases with the amount of magnetic field in the active region, the active region fs magnetic flux content, and (2) the free energy is usually near its limit when the field explodes in a CME/flare eruption. That is, explosive active regions are concentrated in a main-sequence path bordering the free-energy ]limit line in (flux content, free-energy proxy) phase space. Here, from measurement of Marshall Space Flight Center vector magnetograms, we find the magnetic condition that underlies the free ]energy limit and the accompanying main sequence of explosive active regions. Using a suitable free ]energy proxy measured from vector magnetograms of 44 active regions, we find that (1) in active regions at and near their free ]energy limit, the ratio of magnetic-shear free energy to the non ]free magnetic energy the potential field would have is approximately 1 in the core field, the field rooted along the neutral line, and (2) this ratio is progressively less in active regions progressively farther below their free ]energy limit. This shows that most active regions in which this core-field energy ratio is much less than 1 cannot be triggered to explode; as this ratio approaches 1, most active regions become capable of exploding; and when this ratio is 1 or greater, most active regions are compelled to explode. From these results we surmise the magnetic condition that determines the free ]energy limit is the ratio of the free magnetic energy to the non-free energy the active region fs field would have were it completely relaxed to its potential ]field configuration, and that this ratio is approximately 1 at the free-energy limit and in the main sequence of explosive active regions.

  5. Solvent inclusion in the crystal structure of bis-[(adamantan-1-yl)methanaminium chloride] 1,4-dioxane hemisolvate monohydrate explained using the computed crystal energy landscape.

    Science.gov (United States)

    Mohamed, Sharmarke

    2016-09-01

    Repeated attempts to crystallize 1-adamantane-methyl-amine hydro-chloride as an anhydrate failed but the salt was successfully crystallized as a solvate (2C11H20N(+)·2Cl(-)·0.5C4H8O2·H2O), with water and 1,4-dioxane playing a structural role in the crystal and engaging in hydrogen-bonding inter-actions with the cation and anion. Computational crystal-structure prediction was used to rationalize the solvent-inclusion behaviour of this salt by computing the solvent-accessible voids in the predicted low-energy structures for the anhydrate: the global lattice-energy minimum structure, which has the same packing of the ions as the solvate, has solvent-accessible voids that account for 3.71% of the total unit-cell volume and is 6 kJ mol(-1) more stable than the next most stable predicted structure.

  6. CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

    Directory of Open Access Journals (Sweden)

    Campbell F. Mackenzie

    2017-09-01

    Full Text Available The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-B3LYP model energies from DFT values is a modest 2.4 kJ mol−1 for pairwise energies that span a range of 3.75 MJ mol−1. The new sets of scale factors determined by fitting to counterpoise-corrected DFT calculations result in minimal changes from previous energy values. Coupled with the use of separate polarizabilities for interactions involving monatomic ions, these model energies can now be applied with confidence to a vast number of molecular crystals. Energy frameworks have been enhanced to represent the destabilizing interactions that are important for molecules with large dipole moments and organic salts. Applications to a variety of molecular crystals are presented in detail to highlight the utility and promise of these tools.

  7. Complement activation by cholesterol crystals triggers a subsequent cytokine response

    DEFF Research Database (Denmark)

    Niyonzima, Nathalie; Halvorsen, Bente; Sporsheim, Bjørnar

    2017-01-01

    may under certain circumstances drive processes leading to adverse inflammation. One example is cholesterol crystals (CC) that accumulate in the vessel wall during early phases of atherogenesis and represent an important endogenous danger signal promoting inflammation. CC is recognized by the lectin...... of inflammation processes before downstream release of cytokines including IL-1β. Another therapeutic candidate can be broad-acting 2-hydroxypropyl-β-cyclodextrin, a compound that targets several mechanisms such as cholesterol efflux, complement gene expression, and the NLRP3 pathway. In summary, emerging...

  8. Crystallization of Escherichia coli CdtB, the biologically active subunit of cytolethal distending toxin

    Energy Technology Data Exchange (ETDEWEB)

    Hontz, Jill S.; Villar-Lecumberri, Maria T.; Dreyfus, Lawrence A.; Yoder, Marilyn D., E-mail: yoderm@umkc.edu [Division of Cell Biology and Biophysics, School of Biological Sciences, University of Missouri-Kansas City, 5007 Rockhill Road, Kansas City, MO 64110-2499 (United States)

    2006-03-01

    Cytolethal distending toxin subunit CdtB from E. coli strain 9142-88 was purified and crystallized. Crystals belonging to space group P2{sub 1}2{sub 1}2{sub 1} diffract to a resolution of 1.72 Å. Cytolethal distending toxin (CDT) is a secreted protein toxin produced by several bacterial pathogens. The biologically active CDT subunit CdtB is an active homolog of mammalian type I DNase. Internalization of CdtB and subsequent translocation into the nucleus of target cells results in DNA-strand breaks, leading to cell-cycle arrest and apoptosis. CdtB crystals were grown using microbatch methods with polyethylene glycol 8000 as the precipitant. The CdtB crystals contain one molecule of MW 30.5 kDa per asymmetric unit, belong to space group P2{sub 1}2{sub 1}2{sub 1} and diffract to 1.72 Å.

  9. Invited Article: Multiple-octave spanning high-energy mid-IR supercontinuum generation in bulk quadratic nonlinear crystals

    Science.gov (United States)

    Zhou, Binbin; Bache, Morten

    2016-08-01

    Bright and broadband coherent mid-IR radiation is important for exciting and probing molecular vibrations. Using cascaded nonlinearities in conventional quadratic nonlinear crystals like lithium niobate, self-defocusing near-IR solitons have been demonstrated that led to very broadband supercontinuum generation in the visible, near-IR, and short-wavelength mid-IR. Here we conduct an experiment where a mid-IR crystal is pumped in the mid-IR. The crystal is cut for noncritical interaction, so the three-wave mixing of a single mid-IR femtosecond pump source leads to highly phase-mismatched second-harmonic generation. This self-acting cascaded process leads to the formation of a self-defocusing soliton at the mid-IR pump wavelength and after the self-compression point multiple octave-spanning supercontinua are observed. The results were recorded in a commercially available crystal LiInS2 pumped in the 3-4 μm range with 85 fs 50 μJ pulse energy, with the broadest supercontinuum covering 1.6-7.0 μm. We measured up 30 μJ energy in the supercontinuum, and the energy promises to scale favorably with an increased pump energy. Other mid-IR crystals can readily be used as well to cover other pump wavelengths and target other supercontinuum wavelength ranges.

  10. Radiation damage in urania crystals implanted with low-energy ions

    Science.gov (United States)

    Nguyen, Tien Hien; Garrido, Frédérico; Debelle, Aurélien; Mylonas, Stamatis; Nowicki, Lech; Thomé, Lionel; Bourçois, Jérôme; Moeyaert, Jérémy

    2014-05-01

    Implantations with low-energy ions (470-keV Xe and 500-keV La with corresponding ion range Rp ∼ 85 nm and range straggling ΔRp ∼ 40 nm) have been performed to investigate both radiation and chemical effects due to the incorporation of different species in UO2 (urania) crystals. The presence of defects was monitored in situ after each implantation fluence step by the RBS/C technique. Channelling data were analysed afterwards by Monte-Carlo simulations with a model of defects involving (i) randomly displaced atoms (RDA) and (ii) distorted rows, i.e. bent channels (BC). While increasing the ion fluence, the accumulation of RDA leads to a steep increase of the defect fraction in the range from 4 to 7 dpa regardless of the nature of bombarding ions followed by a saturation plateau over a large dpa range. A clear difference of 6% in the yield of saturation plateaus between irradiation with Xe and La ions was observed. Conversely, the evolutions of the fraction of BC showed a similar regular increase with increasing ion fluence for both ions. Moreover, this increase is shifted to a larger fluence in comparison to the sharp increase step of RDA. This phenomenon indicates a continuous structural modification of UO2 crystals under irradiation unseen by the measurement of RDA.

  11. Radiation damage in urania crystals implanted with low-energy ions

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Tien Hien, E-mail: tien-hien.nguyen@u-psud.fr [Centre de Sciences Nucléaires et de Sciences de la Matière (CSNSM – UMR 8609), CNRS-IN2P3-Université Paris-Sud, Bâtiments 104-108, 91405 Orsay Campus (France); Garrido, Frédérico; Debelle, Aurélien; Mylonas, Stamatis [Centre de Sciences Nucléaires et de Sciences de la Matière (CSNSM – UMR 8609), CNRS-IN2P3-Université Paris-Sud, Bâtiments 104-108, 91405 Orsay Campus (France); Nowicki, Lech [The Andrzej Soltan Institute for Nuclear Studies, Hoza 69, 00-681 Warsaw (Poland); Thomé, Lionel; Bourçois, Jérôme; Moeyaert, Jérémy [Centre de Sciences Nucléaires et de Sciences de la Matière (CSNSM – UMR 8609), CNRS-IN2P3-Université Paris-Sud, Bâtiments 104-108, 91405 Orsay Campus (France)

    2014-05-01

    Implantations with low-energy ions (470-keV Xe and 500-keV La with corresponding ion range Rp ∼ 85 nm and range straggling ΔRp ∼ 40 nm) have been performed to investigate both radiation and chemical effects due to the incorporation of different species in UO{sub 2} (urania) crystals. The presence of defects was monitored in situ after each implantation fluence step by the RBS/C technique. Channelling data were analysed afterwards by Monte-Carlo simulations with a model of defects involving (i) randomly displaced atoms (RDA) and (ii) distorted rows, i.e. bent channels (BC). While increasing the ion fluence, the accumulation of RDA leads to a steep increase of the defect fraction in the range from 4 to 7 dpa regardless of the nature of bombarding ions followed by a saturation plateau over a large dpa range. A clear difference of 6% in the yield of saturation plateaus between irradiation with Xe and La ions was observed. Conversely, the evolutions of the fraction of BC showed a similar regular increase with increasing ion fluence for both ions. Moreover, this increase is shifted to a larger fluence in comparison to the sharp increase step of RDA. This phenomenon indicates a continuous structural modification of UO{sub 2} crystals under irradiation unseen by the measurement of RDA.

  12. Intrinsic luminescence and energy transfer processes in pure and doped YVO{sub 4} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Pankratov, V.; Grigorjeva, L.; Millers, D. [Institute of Solid State Physics, University of Latvia, Riga (Latvia); Yochum, H.M. [Department of Physics and Engineering, Sweet Briar College, VA (United States)

    2007-03-15

    Luminescence properties of nominally pure and neodymium doped YVO{sub 4} single crystals have been studied by means of time-resolved luminescence spectroscopy technique. It was detected that, besides the main well-known blue excitonic emission band near 2.8 eV, an additional UV emission band at {proportional_to}3.1 eV appears in the spectra of intrinsic luminescence at low temperatures ({proportional_to}80 K) for all crystals studied. Decay time of the UV band is much faster in comparison with the blue one and the UV band is quenched at temperatures above 150 K. Origin of the UV emission band is discussed. A significant rise front was observed in the relaxation kinetics of Nd{sup 3+} emission under band-to-band excitation. The time constant of the rise front of the Nd{sup 3+} emission is very close to decay time of the blue emission in a wide temperature range. It is suggested that the energy transfer process from the host lattice to neodymium ions occurs via excitonic states. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  13. Slow-light-enhanced energy efficiency for the graphene microheater on silicon photonic crystal waveguides

    CERN Document Server

    Yan, Siqi; Frandsen, Lars Hagedorn; Xiao, Sanshui; Mortensen, N Asger; Dong, Jianji; Ding, Yunhong

    2016-01-01

    Slow light has been widely utilized to obtain enhanced nonlinearities, enhanced spontaneous emissions, and increased phase shifts owing to its ability to promote light-matter interactions. By incorporating a graphene microheater on a slow-light silicon photonic crystal waveguide, we experimentally demonstrated an energy-efficient graphene microheater with a tuning efficiency of 1.07 nm/mW and power consumption per free spectral range of 3.99 mW. The rise and decay times (10% to 90%) were only 750 ns and 525 ns, which, to the best of our knowledge, are the fastest reported response times for microheaters in silicon photonics. The corresponding record-low figure of merit of the device was 2.543 nW.s, which is one order of magnitude lower than results reported in previous studies. The influences of the graphene-photonic crystal waveguide interaction length and the shape of the graphene heater were also investigated, providing valuable guidelines for enhancing the graphene microheater tuning efficiency.

  14. Homoepitaxial Growth of Metal Halide Crystals Investigated by Reflection High-Energy Electron Diffraction

    Science.gov (United States)

    Chen, Pei; Kuttipillai, Padmanaban S.; Wang, Lili; Lunt, Richard R.

    2017-01-01

    We report the homoepitaxial growth of a metal halide on single crystals investigated with in situ reflection high-energy electron diffraction (RHEED) and ex situ atomic force microscopy (AFM). Epitaxial growth of NaCl on NaCl (001) is explored as a function of temperature and growth rate which provides the first detailed report of RHEED oscillations for metal halide growth. Layer-by-layer growth is observed at room temperature accompanied by clear RHEED oscillations while the growth mode transitions to an island (3D) mode at low temperature. At higher temperatures (>100 °C), RHEED oscillations and AFM data indicate a transition to a step-flow growth mode. To show the importance of such metal halide growth, green organic light-emitting diodes (OLEDs) are demonstrated using a doped NaCl film with a phosphorescent emitter as the emissive layer. This study demonstrates the ability to perform in situ and non-destructive RHEED monitoring even on insulating substrates and could enable doped single crystals and crystalline substrates for a range of optoelectronic applications.

  15. Homoepitaxial Growth of Metal Halide Crystals Investigated by Reflection High-Energy Electron Diffraction

    Science.gov (United States)

    Chen, Pei; Kuttipillai, Padmanaban S.; Wang, Lili; Lunt, Richard R.

    2017-01-01

    We report the homoepitaxial growth of a metal halide on single crystals investigated with in situ reflection high-energy electron diffraction (RHEED) and ex situ atomic force microscopy (AFM). Epitaxial growth of NaCl on NaCl (001) is explored as a function of temperature and growth rate which provides the first detailed report of RHEED oscillations for metal halide growth. Layer-by-layer growth is observed at room temperature accompanied by clear RHEED oscillations while the growth mode transitions to an island (3D) mode at low temperature. At higher temperatures (>100 °C), RHEED oscillations and AFM data indicate a transition to a step-flow growth mode. To show the importance of such metal halide growth, green organic light-emitting diodes (OLEDs) are demonstrated using a doped NaCl film with a phosphorescent emitter as the emissive layer. This study demonstrates the ability to perform in situ and non-destructive RHEED monitoring even on insulating substrates and could enable doped single crystals and crystalline substrates for a range of optoelectronic applications. PMID:28071732

  16. The activation energy of conductivity in organic solids and liquids in relation to the cohesive energy density

    Science.gov (United States)

    Vijh, A. K.

    The study of Gutmann and Keyzer (1980) of the possible existence of a relationship between solid-state cohesion and the band gaps of binary organic semiconductors is pursued. It is found that Vijh's equation for inorganic semiconductors has an analog that is valid for all organic semiconductors (molecular solids, liquids, monomeric polymers and molten crystals) except those in which either protonic conduction predominates or some structural/configurational considerations leading to anomalously low solid-state cohesion are present. For the data reported by Gutmann and Keyzer, a relation is given for the activation energy for dark conduction. It is pointed out that the conceptual foundation for Vijh's equation and this relation is the same; that is, higher solid-state cohesion is reflected in high magnitudes of the band gap and the activation energy for dark conduction.

  17. Quasiperiodic energy dependence of exciton relaxation kinetics in the sexithiophene crystal.

    Science.gov (United States)

    Petelenz, Piotr; Zak, Emil

    2014-10-16

    Femtosecond kinetics of fluorescence rise in the sexithiophene crystal is studied on a microscopic model of intraband relaxation, where exciton energy is assumed to be dissipated by phonon-accompanied scattering, with the rates calculated earlier. The temporal evolution of the exciton population is described by a set of kinetic equations, solved numerically to yield the population buildup at the band bottom. Not only the time scale but also the shape of the rise curves is found to be unusually sensitive to excitation energy, exhibiting unique quasiperiodic dependence thereon, which is rationalized in terms of the underlying model. Further simulations demonstrate that the main conclusions are robust with respect to experimental factors such as finite temperature and inherent spectral broadening of the exciting pulse, while the calculated fluorescence rise times are found to be in excellent agreement with experimental data available to date. As the rise profiles are composed of a number of exponential contributions, which varies with excitation energy, the common practice of characterizing the population buildup in the emitting state by a single value of relaxation time turns out to be an oversimplification. New experiments giving further insight into the kinetics and mechanism of intraband exciton relaxation are suggested.

  18. Energy scavenging based on a single-crystal PMN-PT nanobelt

    Science.gov (United States)

    Wu, Fan; Cai, Wei; Yeh, Yao-Wen; Xu, Shiyou; Yao, Nan

    2016-03-01

    Self-powered nanodevices scavenging mechanical energy require piezoelectric nanostructures with high piezoelectric coefficients. Here we report the fabrication of a single-crystal (1 ‑ x)Pb(Mg1/3Nb2/3)O3 ‑ xPbTiO3 (PMN-PT) nanobelt with a superior piezoelectric constant (d33 = ~550 pm/V), which is approximately ~150%, 430%, and 2100% of the largest reported values for previous PMN-PT, PZT and ZnO nanostructures, respectively. The high d33 of the single-crystalline PMN-PT nanobelt results from the precise orientation control during its fabrication. As a demonstration of its application in energy scavenging, a piezoelectric nanogenerator (PNG) is built on the single PMN-PT nanobelt, generating a maximum output voltage of ~1.2 V. This value is ~4 times higher than that of a single-CdTe PNG, ~13 times higher than that of a single-ZnSnO3 PNG, and ~26 times higher than that of a single-ZnO PNG. The profoundly increased output voltage of a lateral PNG built on a single PMN-PT nanobelt demonstrates the potential application of PMN-PT nanostructures in energy harvesting, thus enriching the material choices for PNGs.

  19. A simple nonbinary scattering model applicable to atomic collisions is crystals at 1ow energies

    DEFF Research Database (Denmark)

    Andersen, Hans Henrik; Sigmund, Peter

    1966-01-01

    Presents the solution of a special scattering problem which may be important in the theory of slowing-down of atomic particles in crystals. A projectile moves along the centre axis of a regular ring of n equal atoms which are free and do not interact with each other. The interaction between...... the projectile and each ring atom is described by a Born-Mayer potential, and the scattering is assumed to be elastic and governed by the classical equations of motion. Because of symmetry, the problem can be reduced to plane motion of a particle in a potential of elliptic symmetry. The elliptic force field...... the asymptotic velocities of the ring atoms as well as the energy loss of the projectile. Furthermore, it can be decided whether the projectile is reflected by the ring. Both the feasibility of assumptions specifying the problem and the validity of different approximations made in the transformation from...

  20. High efficiency, high energy second-harmonic generation of Nd glass laser radiation in large aperture CsLiB sub 6 O sub 1 sub 0 crystals

    CERN Document Server

    Kiriyama, H; Yamakawa, K

    2002-01-01

    We have demonstrated the generation of a high-energy green laser pulse using large aperture CsLiB sub 6 O sub 1 sub 0 (CLBO) crystals. A pulsed energy of 25 J at 532-nm was generated using the 1064-nm incident Nd:glass laser radiation with an energy of 34 J. High conversion efficiency of 74% at intensities of only 370 MW/cm sup 2 was obtained using a two-stage crystal architecture. This result represents the highest green pulse energy ever reported using the CLBO crystals. We discuss in detail the design and performance of SHG using CLBO crystals.

  1. Liquid crystal free energy relaxation by a theoretically informed Monte Carlo method using a finite element quadrature approach.

    Science.gov (United States)

    Armas-Pérez, Julio C; Hernández-Ortiz, Juan P; de Pablo, Juan J

    2015-12-28

    A theoretically informed Monte Carlo method is proposed for Monte Carlo simulation of liquid crystals on the basis of theoretical representations in terms of coarse-grained free energy functionals. The free energy functional is described in the framework of the Landau-de Gennes formalism. A piecewise finite element discretization is used to approximate the alignment field, thereby providing an excellent geometrical representation of curved interfaces and accurate integration of the free energy. The method is suitable for situations where the free energy functional includes highly non-linear terms, including chirality or high-order deformation modes. The validity of the method is established by comparing the results of Monte Carlo simulations to traditional Ginzburg-Landau minimizations of the free energy using a finite difference scheme, and its usefulness is demonstrated in the context of simulations of chiral liquid crystal droplets with and without nanoparticle inclusions.

  2. Simple Activity Demonstrates Wind Energy Principles

    Science.gov (United States)

    Roman, Harry T.

    2012-01-01

    Wind energy is an exciting and clean energy option often described as the fastest-growing energy system on the planet. With some simple materials, teachers can easily demonstrate its key principles in their classroom. (Contains 1 figure and 2 tables.)

  3. Activation volume of selected liquid crystals in the density scaling regime

    Science.gov (United States)

    Grzybowski, A.; Urban, S.; Mroz, S.; Paluch, M.

    2017-01-01

    In this paper, we demonstrate and thoroughly analyze the activation volumetric properties of selected liquid crystals in the nematic and crystalline E phases in comparison with those reported for glass-forming liquids. In the analysis, we have employed and evaluated two entropic models (based on either total or configurational entropies) to describe the longitudinal relaxation times of the liquid crystals in the density scaling regime. In this study, we have also exploited two equations of state: volumetric and activation volumetric ones. As a result, we have established that the activation volumetric properties of the selected liquid crystals are quite opposite to such typical properties of glass-forming materials, i.e., the activation volume decreases and the isothermal bulk modulus increases when a liquid crystal is isothermally compressed. Using the model based on the configurational entropy, we suggest that the increasing pressure dependences of the activation volume in isothermal conditions and the negative curvature of the pressure dependences of isothermal longitudinal relaxation times can be related to the formation of antiparallel doublets in the examined liquid crystals. A similar pressure effect on relaxation dynamics may be also observed for other material groups in case of systems, the molecules of which form some supramolecular structures. PMID:28181530

  4. Osteoarthritis-associated basic calcium phosphate crystals activate membrane proximal kinases in human innate immune cells.

    Science.gov (United States)

    Corr, Emma M; Cunningham, Clare C; Helbert, Laura; McCarthy, Geraldine M; Dunne, Aisling

    2017-02-07

    Osteoarthritis (OA) is a chronic debilitating joint disorder of particularly high prevalence in the elderly population. Intra-articular basic calcium phosphate (BCP) crystals are present in the majority of OA joints and are associated with severe degeneration. They are known to activate macrophages, synovial fibroblasts, and articular chondrocytes, resulting in increased cell proliferation and the production of pro-inflammatory cytokines and matrix metalloproteases (MMPs). This suggests a pathogenic role in OA by causing extracellular matrix degradation and subchondral bone remodelling. There are currently no disease-modifying drugs available for crystal-associated OA; hence, the aim of this study was to explore the inflammatory pathways activated by BCP crystals in order to identify potential therapeutic targets to limit crystal-induced inflammation. Primary human macrophages and dendritic cells were stimulated with BCP crystals, and activation of spleen tyrosine kinase (Syk), phosphoinositide-3 kinase (PI3K), and mitogen-activated protein kinases (MAPKs) was detected by immunoblotting. Lipopolysaccharide (LPS)-primed macrophages were pre-treated with inhibitors of Syk, PI3K, and MAPKs prior to BCP stimulation, and cytokine production was quantified by enzyme-linked immunosorbent assay (ELISA). Aa an alternative, cells were treated with synovial fluid derived from osteoarthritic knees in the presence or absence of BCP crystals, and gene induction was assessed by real-time polymerase chain reaction (PCR). We demonstrate that exposure of primary human macrophages and dendritic cells to BCP crystals leads to activation of the membrane-proximal tyrosine kinases Syk and PI3K. Furthermore, we show that production of the pro-inflammatory cytokines interleukin (IL)-1α and IL-1β and phosphorylation of downstream MEK and ERK MAPKs is suppressed following treatment with inhibitors of Syk or PI3K. Finally, we demonstrate that treatment of macrophages with BCP crystals

  5. PHOTOCATALYTIC ACTIVITIES of Ag+ DOPED ZIF-8 and ZIF-L CRYSTALS

    Directory of Open Access Journals (Sweden)

    Berna Topuz

    2016-09-01

    Full Text Available Photocatalysis is expected to contribute to the solution of environmental problems such as water and air pollution in the near future. The design of photocatalysts with high electron-hole generation rates, high surface areas and high light absorption capacities is crucial in producing sustainable and cost-effective photocatalytic processes. Titania, zirconia, copper oxide, zinc oxide, iron oxide are widely used photocatalysts which have good light absorption capacities with moderate surface areas depending on the synthesis conditions. In the last decade metal organic frameworks (MOFs have been used in photocatalytic applications due to their very high surface areas up to 1000s of m2/g and adequate light absorption capacities. In this study zeolitic imidazolate framework (ZIF based MOF photocatalytsts were prepared and the effect of silver (Ag doping on the photocatalytic activity of ZIF-8 and ZIF-L crystals was investigated. Ag doped ZIF-8 and ZIF-L crystals were prepared and their activities in the photocatalytic removal of methylene blue (MB dye under UV irradiation were determined for the first time in the literature. Doped ZIF-8 and ZIF-L crystals showed better photocatalytic activities compared to the undoped crystals. 100% of MB was removed with 5 mole% Ag+ doped ZIF-8 in 40 min. The photocatalytic activity decreased beyond 5% doping level since Ag+ ions may have segregated due to a possible solid state solubility limit of Ag+ ions in the crystal lattice of ZIF-8. ZIF-L crystals possessed lower photocatalytic activities compared to ZIF-8 crystals.

  6. Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach

    KAUST Repository

    Sun, Haitao

    2016-05-16

    We propose a new methodology for the first-principles description of the electronic properties relevant for charge transport in organic molecular crystals. This methodology, which is based on the combination of a non-empirical, optimally tuned range-separated hybrid functional with the polarizable continuum model, is applied to a series of eight representative molecular semiconductor crystals. We show that it provides ionization energies, electron affinities, and transport gaps in very good agreement with experimental values as well as with the results of many-body perturbation theory within the GW approximation at a fraction of the computational costs. Hence, this approach represents an easily applicable and computationally efficient tool to estimate the gas-to-crystal-phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.

  7. Instrumental neutron activation analysis of an enriched 28Si single-crystal

    CERN Document Server

    DAgostino, G; Giordani, L; Mana, G; Oddone, M

    2013-01-01

    The determination of the Avogadro constant plays a key role in the redefinition of the kilogram in terms of a fundamental constant. The present experiment makes use of a silicon single-crystal highly enriched in 28Si that must have a total impurity mass fraction smaller than a few parts in 109. To verify this requirement, we previously developed a relative analytical method based on neutron activation for the elemental characterization of a sample of the precursor natural silicon crystal WASO 04. The method is now extended to fifty-nine elements and applied to a monoisotopic 28Si single-crystal that was grown to test the achievable enrichment. Since this crystal was likely contaminated, this measurement tested also the detection capabilities of the analysis. The results quantified contaminations by Ge, Ga, As, Tm, Lu, Ta, W and Ir and, for a number of the detectable elements, demonstrated that we can already reach the targeted 1 ng/g detection limit.

  8. Effect of Hydraulic Activity on Crystallization of Precipitated Calcium Carbonate (PCC for Eco-Friendly Paper

    Directory of Open Access Journals (Sweden)

    Hwan Kim

    2009-11-01

    Full Text Available Wt% of aragonite, a CaCO3 polymorph, increased with higher hydraulic activity (°C of limestone in precipitated calcium carbonate (PCC from the lime-soda process (Ca(OH2-NaOH-Na2CO3. Only calcite, the most stable polymorph, was crystallized at hydraulic activity under 10 °C, whereas aragonite also started to crystallize over 10 °C. The crystallization of PCC is more dependent on the hydraulic activity of limestone than CaO content, a factor commonly used to classify limestone ores according to quality. The results could be effectively applied to the determination of polymorphs in synthetic PCC for eco-friendly paper manufacture.

  9. Characterizing new compositions of [001]C relaxor ferroelectric single crystals using a work-energy model

    Science.gov (United States)

    Gallagher, John A.

    2016-04-01

    The desired operating range of ferroelectric materials with compositions near the morphotropic phase boundary is limited by field induced phase transformations. In [001]C cut and poled relaxor ferroelectric single crystals the mechanically driven ferroelectric rhombohedral to ferroelectric orthorhombic phase transformation is hindered by antagonistic electrical loading. Instability around the phase transformation makes the current experimental technique for characterization of the large field behavior very time consuming. Characterization requires specialized equipment and involves an extensive set of measurements under combined electrical, mechanical, and thermal loads. In this work a mechanism-based model is combined with a more limited set of experiments to obtain the same results. The model utilizes a work-energy criterion that calculates the mechanical work required to induce the transformation and the required electrical work that is removed to reverse the transformation. This is done by defining energy barriers to the transformation. The results of the combined experiment and modeling approach are compared to the fully experimental approach and error is discussed. The model shows excellent predictive capability and is used to substantially reduce the total number of experiments required for characterization. This decreases the time and resources required for characterization of new compositions.

  10. Active galaxies can make axionic dark energy

    Science.gov (United States)

    Dimopoulos, Konstantinos; Cormack, Sam

    2016-12-01

    AGN jets carry helical magnetic fields, which can affect dark matter if the latter is axionic. This preliminary study shows that, in the presence of strong helical magnetic fields, the nature of the axionic condensate may change and become dark energy. Such dark energy may affect galaxy formation and galactic dynamics, so this possibility should not be ignored when considering axionic dark matter.

  11. Crystallization of Escherichia coli CdtB, the biologically active subunit of cytolethal distending toxin

    Science.gov (United States)

    Hontz, Jill S.; Villar-Lecumberri, Maria T.; Dreyfus, Lawrence A.; Yoder, Marilyn D.

    2006-01-01

    Cytolethal distending toxin (CDT) is a secreted protein toxin produced by several bacterial pathogens. The biologically active CDT subunit CdtB is an active homolog of mammalian type I DNase. Internalization of CdtB and subsequent translocation into the nucleus of target cells results in DNA-strand breaks, leading to cell-cycle arrest and apoptosis. CdtB crystals were grown using microbatch methods with polyethylene glycol 8000 as the precipitant. The CdtB crystals contain one molecule of MW 30.5 kDa per asymmetric unit, belong to space group P212121 and diffract to 1.72 Å. PMID:16511299

  12. Modeling of gain saturation effects in active semiconductor photonic crystal waveguides

    DEFF Research Database (Denmark)

    Chen, Yaohui; Mørk, Jesper

    2012-01-01

    In this paper, we present a theoretical analysis of slow-light enhanced light amplification in an active semiconductor photonic crystal line defect waveguide. The impact of enhanced light-matter interactions on carrier-depletion-induced modal gain saturation is investigated.......In this paper, we present a theoretical analysis of slow-light enhanced light amplification in an active semiconductor photonic crystal line defect waveguide. The impact of enhanced light-matter interactions on carrier-depletion-induced modal gain saturation is investigated....

  13. A review of renewable energy activities in Yemen

    Energy Technology Data Exchange (ETDEWEB)

    Gadhi, S.M.B.; Mukbel, M.A. [University of Aden (Yemen). Renewable Energy Group

    1998-05-01

    Republic of Yemen is a developing country depending on oil for their energy needs. A look at the availability of renewable energy resources shows that the country is endowed with considerable solar, wind, bio-gas energy resources. This paper presents a review of activities in the field of renewable energy applications in Yemen and future trends, some suggestions and recommendations for using these renewable energy resources are also drawn. (author)

  14. Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations

    Science.gov (United States)

    Ward, Logan; Liu, Ruoqian; Krishna, Amar; Hegde, Vinay I.; Agrawal, Ankit; Choudhary, Alok; Wolverton, Chris

    2017-07-01

    While high-throughput density functional theory (DFT) has become a prevalent tool for materials discovery, it is limited by the relatively large computational cost. In this paper, we explore using DFT data from high-throughput calculations to create faster, surrogate models with machine learning (ML) that can be used to guide new searches. Our method works by using decision tree models to map DFT-calculated formation enthalpies to a set of attributes consisting of two distinct types: (i) composition-dependent attributes of elemental properties (as have been used in previous ML models of DFT formation energies), combined with (ii) attributes derived from the Voronoi tessellation of the compound's crystal structure. The ML models created using this method have half the cross-validation error and similar training and evaluation speeds to models created with the Coulomb matrix and partial radial distribution function methods. For a dataset of 435 000 formation energies taken from the Open Quantum Materials Database (OQMD), our model achieves a mean absolute error of 80 meV/atom in cross validation, which is lower than the approximate error between DFT-computed and experimentally measured formation enthalpies and below 15% of the mean absolute deviation of the training set. We also demonstrate that our method can accurately estimate the formation energy of materials outside of the training set and be used to identify materials with especially large formation enthalpies. We propose that our models can be used to accelerate the discovery of new materials by identifying the most promising materials to study with DFT at little additional computational cost.

  15. Energy-dependent light quenching in CaWO{sub 4} crystals at mK temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Strauss, R. [Technische Universitaet Muenchen, Physik-Department, Garching (Germany); Max-Planck-Institut fuer Physik, Munich (Germany); Angloher, G.; Hauff, D.; Petricca, F.; Proebst, F.; Reindl, F.; Seidel, W.; Stodolsky, L.; Tanzke, A.; Wuestrich, M. [Max-Planck-Institut fuer Physik, Munich (Germany); Bento, A. [Universidade de Coimbra, CIUC, Departamento de Fisica, Coimbra (Portugal); Bucci, C.; Canonica, L.; Gorla, P.; Schaeffner, K. [INFN, Laboratori Nazionali del Gran Sasso, Assergi (Italy); Carli, W. [Ludwig-Maximilians-Universitaet Muenchen, Maier-Leibnitz-Laboratorium, Garching (Germany); Erb, A. [Technische Universitaet Muenchen, Physik-Department, Garching (Germany); Walther-Meissner-Institut fuer Tieftemperaturforschung, Garching (Germany); Feilitzsch, F. von; Guetlein, A.; Hellgartner, D.; Lanfranchi, J.C.; Muenster, A.; Potzel, W.; Roth, S.; Schoenert, S.; Sivers, M. von; Ulrich, A.; Wawoczny, S.; Willers, M.; Zoeller, A. [Technische Universitaet Muenchen, Physik-Department, Garching (Germany); Jochum, J.; Loebell, J.; Rottler, K.; Sailer, C.; Scholl, S.; Strandhagen, C.; Uffinger, M.; Usherov, I. [Eberhard-Karls-Universitaet Tuebingen, Physikalisches Institut, Tuebingen (Germany); Kraus, H. [University of Oxford, Department of Physics, Oxford (United Kingdom); Schieck, J. [Institut fuer Hochenergiephysik der Oesterreichischen Akademie der Wissenschaften, Vienna (Austria)

    2014-07-15

    Scintillating CaWO{sub 4} single crystals are a promising multi-element target for rare-event searches and are currently used in the direct dark matter experiment CRESST (Cryogenic Rare Event Search with Superconducting Thermometers). The relative light output of different particle interactions in CaWO{sub 4} is quantified by quenching factors (QFs). These are essential for an active background discrimination and the identification of a possible signal induced by weakly interacting massive particles (WIMPs). We present the first precise measurements of the QFs of O, Ca and W at mK temperatures by irradiating a cryogenic detector with a fast neutron beam. A clear energy dependence of the QF of O and, less pronounced, of Ca was observed for the first time. Furthermore, in CRESST neutron-calibration data a variation of the QFs among different CaWO{sub 4} single crystals was found. For typical CRESST detectors the QFs in the region-of-interest (10-40 keV) are QF{sub O}{sup ROI} = (11.2 ± 0.5) %, QF{sub Ca}{sup ROI} = (5.94 ± 0.49)%and QF{sub W}{sup ROI} = (1.72 ± 0.21) %. The latest CRESST data (run32) is reanalyzed using these fundamentally new results on light quenching in CaWO{sub 4} having moderate influence on the WIMP analysis. Their relevance for future CRESST runs and for the clarification of previously published results of direct dark matter experiments is emphasised. (orig.)

  16. Synthesis, crystal structure, and insecticidal activity of novel N-alkyloxyoxalyl derivatives of 2-arylpyrrole.

    Science.gov (United States)

    Zhao, Yu; Mao, Chunhui; Li, Yongqiang; Zhang, Pengxiang; Huang, Zhiqiang; Bi, Fuchun; Huang, Runqiu; Wang, Qingmin

    2008-08-27

    Two series of novel N-alkyloxyoxalyl derivatives of 2-arylpyrrole were synthesized, and their structures were characterized by (1)H NMR spectroscopy, elemental analysis, and single-crystal X-ray diffraction analysis. The insecticidal activities of the new compounds were evaluated. The results of bioassays indicated that some of these title compounds exhibited excellent insecticidal activities, and their insecticidal activities against oriental armyworm, mosquito, and spider mite are comparable to those of the commercialized Chlorfenapyr.

  17. Toward single-mode active crystal fibers for next-generation high-power fiber devices.

    Science.gov (United States)

    Lai, Chien-Chih; Gao, Wan-Ting; Nguyen, Duc Huy; Ma, Yuan-Ron; Cheng, Nai-Chia; Wang, Shih-Chang; Tjiu, Jeng-Wei; Huang, Chun-Ming

    2014-08-27

    We report what we believe to be the first demonstration of a facile approach with controlled geometry for the production of crystal-core ceramic-clad hybrid fibers for scaling fiber devices to high average powers. The process consists of dip coating a solution of polycrystalline alumina onto a high-crystallinity 40-μm-diameter Ti:sapphire single-crystalline core followed by thermal treatments. Comparison of the measured refractive index with high-resolution transmission electron microscopy reveals that a Ca/Si-rich intragranular layer is precipitated at grain boundaries by impurity segregation and liquid-phase formation due to the relief of misfit strain energy in the Al2O3 matrix, slightly perturbing the refractive index and hence the optical properties. Additionally, electron backscatter diffractions supply further evidence that the Ti:sapphire single-crystalline core provides the template for growth into a sacrificial polycrystalline cladding, bringing the core and cladding into a direct bond. The thus-prepared doped crystal core with the undoped crystal cladding was achieved through the abnormal grain-growth process. The presented results provide a general guideline both for controlling crystal growth and for the performance of hybrid materials and provides insights into how one might design single-mode high-power crystal fiber devices.

  18. Dermal quercetin smartCrystals®: Formulation development, antioxidant activity and cellular safety.

    Science.gov (United States)

    Hatahet, T; Morille, M; Hommoss, A; Dorandeu, C; Müller, R H; Bégu, S

    2016-05-01

    Flavonoids are natural plant pigments, which possess high antioxidative and antiradical activities. However, their poor water solubility led to a limited bioavailability. To overcome this major hurdle, quercetin nanocrystals were produced implementing smartCrystals® technology. This process combines bead milling and subsequent high-pressure homogenization at relatively low pressure (300bar). To test the possibility to develop a dermal formulation from quercetin smartCrystals®, quercetin nanosuspensions were admixed to Lutrol® F127 and hydroxythylcellulose nonionic gels. The physicochemical properties (morphology, size and charge), saturation solubility, dissolution velocity and the antioxidant properties (DPPH assay) as well as the cellular interaction of the produced quercetin smartCrystals® were studied and compared to crude quercetin powder. Quercetin smartCrystals® showed a strong increase in the saturation solubility and the dissolution velocity (7.6 fold). SmartCrystals® loaded or not into gels proved to be physically stable over a period of three months at 25°C. Interestingly, in vitro DPPH assay confirmed the preservation of quercetin antioxidative properties after nanonization. In parallel, the nanocrystalline form did not display cellular toxicity, even at high concentration (50μg/ml), as assayed on an epithelial cell line (VERO cells). In addition, the nanocrystalline form confirmed a protective activity for VERO cells against hydrogen peroxide induced toxicity in vitro. This new formulation presents a promising approach to deliver quercetin efficiently to skin in well-tolerated formulations.

  19. Helmholtz free energy and equation of state of an fcc crystal with the interaction of hard sphere Yukawa potential

    Directory of Open Access Journals (Sweden)

    M. Moradi

    2003-06-01

    Full Text Available  The Helmholtz free energy and equation of the state of an fcc crystal are calculated, where the interaction between the molecules is hard sphere-Yukawa potential. Here the perturbational density functional method is used. This method is introduced by Ebner and co-workers. In this method the density functional Taylor expansion is applied for the crystal configuration up to second order. And for the uniform parts an exact expression is used. The results are compared with those obtained by Monte Carlo computer simulation. The agreement is good.

  20. High-efficiency deflection of high energy protons due to channeling along the axis of a bent silicon crystal

    Science.gov (United States)

    Scandale, W.; Arduini, G.; Butcher, M.; Cerutti, F.; Garattini, M.; Gilardoni, S.; Lechner, A.; Masi, A.; Mirarchi, D.; Montesano, S.; Redaelli, S.; Rossi, R.; Smirnov, G.; Breton, D.; Burmistrov, L.; Chaumat, V.; Dubos, S.; Maalmi, J.; Puill, V.; Stocchi, A.; Bagli, E.; Bandiera, L.; Germogli, G.; Guidi, V.; Mazzolari, A.; Dabagov, S.; Murtas, F.; Addesa, F.; Cavoto, G.; Iacoangeli, F.; Galluccio, F.; Afonin, A. G.; Chesnokov, Yu. A.; Durum, A. A.; Maisheev, V. A.; Sandomirskiy, Yu. E.; Yanovich, A. A.; Kovalenko, A. D.; Taratin, A. M.; Denisov, A. S.; Gavrikov, Yu. A.; Ivanov, Yu. M.; Lapina, L. P.; Malyarenko, L. G.; Skorobogatov, V. V.; James, T.; Hall, G.; Pesaresi, M.; Raymond, M.

    2016-09-01

    A deflection efficiency of about 61% was observed for 400 GeV/c protons due to channeling, most strongly along the axis of a bent silicon crystal. It is comparable with the deflection efficiency in planar channeling and considerably larger than in the case of the axis. The measured probability of inelastic nuclear interactions of protons in channeling along the axis is only about 10% of its amorphous level whereas in channeling along the (110) planes it is about 25%. High efficiency deflection and small beam losses make this axial orientation of a silicon crystal a useful tool for the beam steering of high energy charged particles.

  1. Activities contributing to energy expenditure among Guatemalan adults

    OpenAIRE

    Martorell Reynaldo; Ramirez-Zea Manuel; Gregory Cria O; Stein Aryeh D

    2007-01-01

    Abstract Background Guatemala has experienced a substantial increase in overweight and obesity in recent years, yet physical activity patterns and consequent energy expenditure are largely unexplored in this population. Methods To describe overall physical activity levels (PAL) and activities contributing to daily energy expenditure, we analyzed time spent in daily activities as reported by 985 women and 819 men, living in rural and urban areas of Guatemala in 2002–04. Results Physical activi...

  2. Gibbs Free Energy and Activation Energy of ZrTiAlNiCuSn Bulk Glass Forming Alloys

    Institute of Scientific and Technical Information of China (English)

    Jianfei SUN; Jun SHEN; Zhenye ZHU; Gang WANG; Dawei XING; Yulai GAO; Bide ZHOU

    2004-01-01

    The Gibbs free energy differences between the supercooled liquid and the crystalline mixture for the (Zr52.5Ti5Al10- Ni14.6Cu17.9)(100-x)/100Snx ·(x=0, 1, 2, 3, 4 and 5) glass forming alloys are estimated by introducing the equation proposed by Thompson, Spaepen and Turnbull. It can be seen that the Gibbs free energy differences decrease first as the increases of Sn addition smaller than 3, then followed by a decrease due to the successive addition of Sn larger than 3, indicating that the thermal stabilities of these glass forming alloys increase first and then followed by a decrease owing to the excessive addition of Sn. Furthermore, the activation energy of Zr52.5Ti5Al10Ni14.6Cu17.9 and (Zr5 2.5Ti5 Al10 Ni14.6 Cu 17.9)0.97Sn3 was evaluated by Kissinger equation. It is noted that the Sn addition increases the activation energies for glass transition and crystallization, implying that the higher thermal stability can be obtained by appropriate addition of Sn.

  3. Elucidating the activity of stepped Pt single crystals for oxygen reduction

    DEFF Research Database (Denmark)

    Bandarenka, Aliaksandr S.; Hansen, Heine Anton; Rossmeisl, Jan;

    2014-01-01

    obtained by different groups), a well-defined Sabatier-type volcano is observed for the activities measured for the Pt[n(111) × (111)] and Pt[n(111) × (100)] stepped single crystals, in remarkable agreement with earlier theoretical studies. We propose that the observed destabilisation of *OH species...

  4. Slow-light enhancement of spontaneous emission in active photonic crystal waveguides

    DEFF Research Database (Denmark)

    Ek, Sara; Chen, Yaohui; Semenova, Elizaveta;

    2012-01-01

    Photonic crystal defect waveguides with embedded active layers containing single or multiple quantum wells or quantum dots have been fabricated. Spontaneous emission spectra are enhanced close to the bandedge, consistently with the enhancement of gain by slow light effects. These are promising...... results for future compact devices for terabit/s communication, such as miniaturised semiconductor optical amplifiers and mode-locked lasers....

  5. Fast crystallization of amorphous Gd{sub 2}Zr{sub 2}O{sub 7} induced by thermally activated electron-beam irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Zhangyi; Qi, Jianqi, E-mail: qijianqi@scu.edu.cn; Zhou, Li; Feng, Zhao; Yu, Xiaohe [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Key Laboratory of Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Gong, Yichao [College of Materials Science and Engineering, Sichuan University, Chengdu 610064 (China); Yang, Mao; Wei, Nian [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Key Laboratory of High Energy Density Physics of Ministry of Education, Sichuan University, Chengdu 610064 (China); Shi, Qiwu [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); College of Materials Science and Engineering, Sichuan University, Chengdu 610064 (China); Lu, Tiecheng, E-mail: lutiecheng@scu.edu.cn [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Key Laboratory of Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Key Laboratory of High Energy Density Physics of Ministry of Education, Sichuan University, Chengdu 610064 (China)

    2015-12-07

    We investigate the ionization and displacement effects of an electron-beam (e-beam) on amorphous Gd{sub 2}Zr{sub 2}O{sub 7} synthesized by the co-precipitation and calcination methods. The as-received amorphous specimens were irradiated under electron beams at different energies (80 keV, 120 keV, and 2 MeV) and then characterized by X-ray diffraction and transmission electron microscopy. A metastable fluorite phase was observed in nanocrystalline Gd{sub 2}Zr{sub 2}O{sub 7} and is proposed to arise from the relatively lower surface and interface energy compared with the pyrochlore phase. Fast crystallization could be induced by 120 keV e-beam irradiation (beam current = 0.47 mA/cm{sup 2}). The crystallization occurred on the nanoscale upon ionization irradiation at 400 °C after a dose of less than 10{sup 17} electrons/cm{sup 2}. Under e-beam irradiation, the activation energy for the grain growth process was approximately 10 kJ/mol, but the activation energy was 135 kJ/mol by calcination in a furnace. The thermally activated ionization process was considered the fast crystallization mechanism.

  6. A Simple Method for the Calculation of Lattice Energies of Inorganic Ionic Crystals Based on the Chemical Hardness.

    Science.gov (United States)

    Kaya, Savaş; Kaya, Cemal

    2015-09-08

    This paper presents a new technique for estimation of lattice energies of inorganic ionic compounds using a simple formula. This new method demonstrates the relationship between chemical hardness and lattice energies of ionic compounds. Here chemical hardness values of ionic compounds are calculated via our molecular hardness equation. The results obtained using the present method and comparisons made by considering experimental data and the results from other theoretical methods in the literature showed that the new method allows easy evaluation of lattice energies of inorganic ionic crystals without the need for ab initio calculations and complex calculations.

  7. Slow-light-enhanced energy efficiency for graphene microheaters on silicon photonic crystal waveguides

    Science.gov (United States)

    Yan, Siqi; Zhu, Xiaolong; Frandsen, Lars Hagedorn; Xiao, Sanshui; Mortensen, N. Asger; Dong, Jianji; Ding, Yunhong

    2017-02-01

    Slow light has been widely utilized to obtain enhanced nonlinearities, enhanced spontaneous emissions and increased phase shifts owing to its ability to promote light-matter interactions. By incorporating a graphene on a slow-light silicon photonic crystal waveguide, here we experimentally demonstrate an energy-efficient graphene microheater with a tuning efficiency of 1.07 nmmW-1 and power consumption per free spectral range of 3.99 mW. The rise and decay times (10-90%) are only 750 and 525 ns, which, to the best of our knowledge, are the fastest reported response times for microheaters in silicon photonics. The corresponding figure of merit of the device is 2.543 nW s, one order of magnitude better than results reported in previous studies. The influence of the length and shape of the graphene heater to the tuning efficiency is further investigated, providing valuable guidelines for enhancing the tuning efficiency of the graphene microheater.

  8. Slow-light-enhanced energy efficiency for graphene microheaters on silicon photonic crystal waveguides

    Science.gov (United States)

    Yan, Siqi; Zhu, Xiaolong; Frandsen, Lars Hagedorn; Xiao, Sanshui; Mortensen, N. Asger; Dong, Jianji; Ding, Yunhong

    2017-01-01

    Slow light has been widely utilized to obtain enhanced nonlinearities, enhanced spontaneous emissions and increased phase shifts owing to its ability to promote light–matter interactions. By incorporating a graphene on a slow-light silicon photonic crystal waveguide, here we experimentally demonstrate an energy-efficient graphene microheater with a tuning efficiency of 1.07 nmmW−1 and power consumption per free spectral range of 3.99 mW. The rise and decay times (10–90%) are only 750 and 525 ns, which, to the best of our knowledge, are the fastest reported response times for microheaters in silicon photonics. The corresponding figure of merit of the device is 2.543 nW s, one order of magnitude better than results reported in previous studies. The influence of the length and shape of the graphene heater to the tuning efficiency is further investigated, providing valuable guidelines for enhancing the tuning efficiency of the graphene microheater. PMID:28181531

  9. Fabric-based integrated energy devices for wearable activity monitors.

    Science.gov (United States)

    Jung, Sungmook; Lee, Jongsu; Hyeon, Taeghwan; Lee, Minbaek; Kim, Dae-Hyeong

    2014-09-01

    A wearable fabric-based integrated power-supply system that generates energy triboelectrically using human activity and stores the generated energy in an integrated supercapacitor is developed. This system can be utilized as either a self-powered activity monitor or as a power supply for external wearable sensors. These demonstrations give new insights for the research of wearable electronics.

  10. Selected Energy Education Activities for Pennsylvania Middle School Grades. Draft.

    Science.gov (United States)

    Hack, Nancy; And Others

    These activities are intended to help increase awareness and understanding of the energy situation and to encourage students to become energy conservationists. The document is divided into sections according to discipline area. A final section is devoted to interdisciplinary activities involving several discipline areas integrated with the energy…

  11. Biomass I. Science Activities in Energy [and] Teacher's Guide.

    Science.gov (United States)

    Oak Ridge Associated Universities, TN.

    Designed for science students in fourth, fifth, and sixth grades, the activities in this unit illustrate principles and problems related to biomass as a form of energy. (The word biomass is used to describe all solid material of animal or vegetable origin from which energy may be extracted.) Twelve student activities using art, economics,…

  12. Spectroscopic characterization and energy transfer process in cobalt and cobalt-iron co-doped ZnSe/ZnS crystals

    Science.gov (United States)

    Peppers, J.; Martyshkin, D. V.; Fedorov, V. V.; Mirov, S. B.

    2014-02-01

    Cobalt doped II-VI wide band semiconductors (e.g. ZnSe, ZnS, CdSe) are promising media for infrared (IR) laser applications. They could be utilized as effective passive Q-switches for cavities of Alexandrite as well as Nd and Er lasers operating over 0.7-0.8, 1.3-1.6, and ~2.8 μm spectral ranges. We report spectroscopic characterization of Co:ZnSe and Co:ZnS crystals. Absorption cross-sections were measured for 4A2(F) → 4T1(P), 4A2(F) → 4T1(F), and 4A2(F) → 4T2(F) transitions with maximum absorption at 768(726), 1615(1500), 2690(2740) nm for ZnSe(ZnS) crystals, respectively. The calculated absorption cross-sections of the above transitions were estimated to be 64(56)×1019, 7.5(7.8)×1019, and 0.52(0.49)×1019 cm2 for ZnSe(ZnS) crystal hosts. In addition to the above applications the cobalt ions could be utilized for excitation of Fe2+ ions via resonance energy transfer process. Tunable room temperature lasing of Fe 2+ doped binary and ternary chalcogenides has been successfully demonstrated over 3.5-6 μm spectral range. However, II-VI lasers based on Fe2+ active ions don't feature convenient commercially available pump sources (e.g. some Fe doped crystal hosts require pump wavelengths longer than 3 μm). Therefore, the process of energy transfer from Co2+ to Fe2+ ions could enable utilization of commercially available visible and near-infrared pump sources. We report a spectroscopic characterization of iron-cobalt co-doped ZnS and ZnSe crystals over 14-300K temperature range. Mid-IR laser oscillation at 3.9 μm(3.6 μm) via energy transfer in the Co:Fe:ZnSe (Co:Fe:ZnS) co-doped crystals was demonstrated under cobalt excitation at 4A2(F) → 4T1(P) (~0.7μm) and 4A2(F) → 4T1(F) (~1.56 μm) transitions.

  13. Crystal structure of the GTPase-activating protein-related domain from IQGAP1.

    Science.gov (United States)

    Kurella, Vinodh B; Richard, Jessica M; Parke, Courtney L; Lecour, Louis F; Bellamy, Henry D; Worthylake, David K

    2009-05-29

    IQGAP1 is a 190-kDa molecular scaffold containing several domains required for interaction with numerous proteins. One domain is homologous to Ras GTPase-activating protein (GAP) domains. However, instead of accelerating hydrolysis of bound GTP on Ras IQGAP1, using its GAP-related domain (GRD) binds to Cdc42 and Rac1 and stabilizes their GTP-bound states. We report here the crystal structure of the isolated IQGAP1 GRD. Despite low sequence conservation, the overall structure of the GRD is very similar to the GAP domains from p120 RasGAP, neurofibromin, and SynGAP. However, instead of the catalytic "arginine finger" seen in functional Ras GAPs, the GRD has a conserved threonine residue. GRD residues 1099-1129 have no structural equivalent in RasGAP and are seen to form an extension at one end of the molecule. Because the sequence of these residues is highly conserved, this region likely confers a functionality particular to IQGAP family GRDs. We have used isothermal titration calorimetry to demonstrate that the isolated GRD binds to active Cdc42. Assuming a mode of interaction similar to that displayed in the Ras-RasGAP complex, we created an energy-minimized model of Cdc42.GTP bound to the GRD. Residues of the GRD that contact Cdc42 map to the surface of the GRD that displays the highest level of sequence conservation. The model indicates that steric clash between threonine 1046 with the phosphate-binding loop and other subtle changes would likely disrupt the proper geometry required for GTP hydrolysis.

  14. Theory of carrier depletion and light amplification in active slow light photonic crystal waveguides

    DEFF Research Database (Denmark)

    Chen, Yaohui; Mørk, Jesper

    2013-01-01

    Using a perturbative approach, we perform a quantitative three-dimensional analysis of slow-light enhanced traveling wave amplification in an active semiconductor photonic crystal waveguide. The impact of slow-light propagation on the carrier-depletion-induced nonlinear gain saturation...... of the device is investigated. An effective rate-equation-based model is presented. It is shown that it well accounts for the three-dimensional simulation results. Simulations indicate that a slow-light-enhanced photonic crystal traveling-wave amplifier has a high small-signal modal gain and low saturation...

  15. Solar Energy Education. Home economics: student activities. Field test edition

    Energy Technology Data Exchange (ETDEWEB)

    1981-03-01

    A view of solar energy from the standpoint of home economics is taken in this book of activities. Students are provided information on solar energy resources while performing these classroom activities. Instructions for the construction of a solar food dryer and a solar cooker are provided. Topics for study include window treatments, clothing, the history of solar energy, vitamins from the sun, and how to choose the correct solar home. (BCS)

  16. Bismuth doping effect on crystal structure and photodegradation activity of Bi-TiO2 nanoparticles

    Science.gov (United States)

    Wu, Ming-Chung; Chang, Yin-Hsuan; Lin, Ting-Han

    2017-04-01

    The bismuth precursor is adopted as dopant to synthesize bismuth doped titanium dioxide nanoparticles (Bi-TiO2 NPs) with sol-gel method following by the thermal annealing treatment. We systematically developed a series of Bi-TiO2 NPs at several calcination temperatures and discovered the corresponding crystal structure by varying the bismuth doping concentration. At a certain 650 °C calcination temperature, the crystal structure of bismuth titanate (Bi2Ti2O7) is formed when the bismuth doping concentration is as high as 10.0 mol %. The photocatalytic activity of Bi-TiO2 NPs is increased by varying the doping concentration at the particular calcination temperature. By the definition X-ray diffraction (XRD) structural identification, a phase diagram of Bi-TiO2 NPs in doping concentration versus calcination temperature is provided. It can be useful for further study in the crystal structure engineering and the development of photocatalyst.

  17. Energy-dispersive neutron imaging and diffraction of magnetically driven twins in a Ni2MnGa single crystal magnetic shape memory alloy

    Science.gov (United States)

    Kabra, Saurabh; Kelleher, Joe; Kockelmann, Winfried; Gutmann, Matthias; Tremsin, Anton

    2016-09-01

    Single crystals of a partially twinned magnetic shape memory alloy, Ni2MnGa, were imaged using neutron diffraction and energy-resolved imaging techniques at the ISIS spallation neutron source. Single crystal neutron diffraction showed that the crystal produces two twin variants with a specific crystallographic relationship. Transmission images were captured using a time of flight MCP/Timepix neutron counting detector. The twinned and untwinned regions were clearly distinguishable in images corresponding to narrow-energy transmission images. Further, the spatially-resolved transmission spectra were used to elucidate the orientations of the crystallites in the different volumes of the crystal.

  18. Single-crystal CVD diamond detector for low-energy charged particles with energies ranging from 100 keV to 2 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Yuki Sato; Hiroyuki Murakami [Nishina Center for Accelerator-Based Science, The Institute of Physical and Chemical Research (RIKEN), 2-1 Hirosawa, Wako, Saitama 351-0198, (Japan); Takehiro Shimaoka; Masakatsu Tsubota; Junichi, H. Kaneko [Graduate School of Engineering, Hokkaido University, N13, W8, Sapporo 060-8628, (Japan)

    2015-07-01

    The performance of a diamond detector made of a single-crystal diamond grown by chemical vapor deposition was studied for charged particles, having energies ranging from 100 keV to 2 MeV. Energy peaks of these low-energy ions were clearly observed. However, we observed that the pulse height for individual incident ion decreases with increasing atomic number of the ions. We estimated the charge collection efficiency of the generated charge carriers by charged particle incident. The charge collection above ∼95% is achieved for helium (He{sup +}) with the energy above 1.5 MeV. On the other hand, the charge collection efficiency for heavy-ions shows wrong values compared with that of He{sup +}, ∼70% for silicon (Si{sup +}) and 35 to 40% for gold (Au{sup 3+}), at the same incident energy range, respectively. (authors)

  19. Process Intensification in Crystallization: Submicron Particle Generation Using Alternative Energy Forms

    NARCIS (Netherlands)

    Radacsi, N.

    2012-01-01

    Crystallization is one of the oldest separation and product formation techniques that continues to be in use today. Despite its long history, it only started to develop significantly in the past few decades. In this thesis, the application of Process Intensification in crystallization is

  20. Results on the Coherent Interaction of High Energy Electrons and Photons in Oriented Single Crystals

    CERN Document Server

    Apyan, A; Badelek, B; Ballestrero, S; Biino, C; Birol, I; Cenci, P; Connell, S H; Eichblatt, S; Fonseca, T; Freund, A; Gorini, B; Groess, R; Ispirian, K; Ketel, T; Kononets, Y V; López, A; Mangiarotti, A; Van Rens, B; Sellschop, J P Friedel; Shieh, M; Sona, P; Strakhovenko, V M; Uggerhøj, Erik; Uggerhøj, U; Ünel, G; Velasco, M; Vilakazi, Z Z; Wessely, O; Kononets, Yu.V.

    2005-01-01

    The CERN-NA-59 experiment examined a wide range of electromagnetic processes for multi-GeV electrons and photons interacting with oriented single crystals. The various types of crystals and their orientations were used for producing photon beams and for converting and measuring their polarisation. The radiation emitted by 178 GeV unpolarised electrons incident on a 1.5 cm thick Si crystal oriented in the Coherent Bremsstrahlung (CB) and the String-of-Strings (SOS) modes was used to obtain multi-GeV linearly polarised photon beams. A new crystal polarimetry technique was established for measuring the linear polarisation of the photon beam. The polarimeter is based on the dependence of the Coherent Pair Production (CPP) cross section in oriented single crystals on the direction of the photon polarisation with respect to the crystal plane. Both a 1 mm thick single crystal of Germanium and a 4 mm thick multi-tile set of synthetic Diamond crystals were used as analyzers of the linear polarisation. A birefringence ...

  1. Process Intensification in Crystallization: Submicron Particle Generation Using Alternative Energy Forms

    NARCIS (Netherlands)

    Radacsi, N.

    2012-01-01

    Crystallization is one of the oldest separation and product formation techniques that continues to be in use today. Despite its long history, it only started to develop significantly in the past few decades. In this thesis, the application of Process Intensification in crystallization is investigate

  2. Activities contributing to energy expenditure among Guatemalan adults

    Directory of Open Access Journals (Sweden)

    Martorell Reynaldo

    2007-10-01

    Full Text Available Abstract Background Guatemala has experienced a substantial increase in overweight and obesity in recent years, yet physical activity patterns and consequent energy expenditure are largely unexplored in this population. Methods To describe overall physical activity levels (PAL and activities contributing to daily energy expenditure, we analyzed time spent in daily activities as reported by 985 women and 819 men, living in rural and urban areas of Guatemala in 2002–04. Results Physical activity levels recommended to prevent obesity (PAL ≥ 1.70 differed by residence/occupation among men (agricultural-rural: 77%; nonagricultural-rural: 36%; urban: 24%; P Conclusion Overall, energy expenditure was low in the population not dedicated to agricultural occupations; an increased focus on active leisure-time behaviors may be needed to counterbalance reductions in energy expenditure consequent to sedentarization of primary occupations.

  3. ESTIMATION OF ACTIVATED ENERGY OF DESORPTION OF n—HEXANE ON ACTIVATED CARBONS BY PTD TECHNIQUE

    Institute of Scientific and Technical Information of China (English)

    LIZhong; WANGHongjuan; 等

    2001-01-01

    In this paper,six kinds of activated carbons such as Ag+-activated carbon,Cu2+activated carbon,Fe3+-activated carbon,activated carbon,Ba2+-activated carbon and Ca2+activated carbon were prepared.The model for estimating activated energy of desorption was established.Temperature-programmed desorption(TPD)experiments were conducted to measure the TPD curves of n-hexanol and then estimate the activation energy for desorption of n-hexanol on the activated carbons.Results showed that the activation energy for the desorption of n-hexanol on the Ag+-activated carbon,the Cu2+-activated carbon and the Fe3+-activated carbon were higher than those of n-hexanol on the activated carbon,the Ca2+-activated carbon and the Ba2+-activated carbon.

  4. ESTIMATION OF ACTIVATED ENERGY OF DESORPTION OF n-HEXANE ON ACTIVATED CARBONS BY TPD TECHNIQUE

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    In this paper, six kinds of activated carbons such as Ag+-activated carbon, Cu2+-activated carbon, Fe3+- activated carbon, activated carbon, Ba2+- activated carbon and Ca2+-activated carbon were prepared. The model for estimating activated energy of desorption was established. Temperature-programmed desorption (TPD) experiments were conducted to measure the TPD curves of n-hexanol and then estimate the activation energy for desorption of n-hexanol on the activated carbons. Results showed that the activation energy for the desorption of n-hexanol on the Ag+- activated carbon, the Cu2+- activated carbon and the Fe3+- activated carbon were higher than those of n-hexanol on the activated carbon, the Ca2+- activated carbon and the Ba2+- activated carbon.

  5. Mechanism of active transport: free energy dissipation and free energy transduction.

    OpenAIRE

    Tanford, C

    1982-01-01

    The thermodynamic pathway for "chemiosmotic" free energy transduction in active transport is discussed with an ATP-driven Ca2+ pump as an illustrative example. Two innovations are made in the analysis. (i) Free energy dissipated as heat is rigorously excluded from overall free energy bookkeeping by focusing on the dynamic equilibrium state of the chemiosmotic process. (ii) Separate chemical potential terms for free energy donor and transported ions are used to keep track of the thermodynamic ...

  6. Photospheric Magnetic Free Energy Density of Solar Active Regions

    Science.gov (United States)

    Zhang, Hongqi

    2016-12-01

    We present the photospheric energy density of magnetic fields in two solar active regions (one of them recurrent) inferred from observational vector magnetograms, and compare it with other available differently defined energy parameters of magnetic fields in the photosphere. We analyze the magnetic fields in Active Regions NOAA 6580-6619-6659 and 11158. The quantity 1/4π{B}n\\cdot{B}p is an important energy parameter that reflects the contribution of magnetic shear to the difference between the potential (Bp) and the non-potential magnetic field (Bn), and also the contribution to the free magnetic energy near the magnetic neutral lines in the active regions. It is found that the photospheric mean magnetic energy density shows clear changes before the powerful solar flares in Active Region NOAA 11158, which is consistent with the change in magnetic fields in the flaring lower atmosphere.

  7. Photospheric Magnetic Free Energy Density of Solar Active Regions

    CERN Document Server

    Zhang, Hongqi

    2016-01-01

    We present the photospheric energy density of magnetic fields in two solar active regions inferred from observational vector magnetograms, and compare it with the possible different defined energy parameters of magnetic fields in the photosphere. We analyze the magnetic fields in active region NOAA 6580-6619-6659 and 11158. It is noticed that the quantity 1/4pi Bn.Bp is an important energy parameter that reflects the contribution of magnetic shear on the difference between the potential magnetic field (Bp) and non-potential one (Bn), and also the contribution to the free magnetic energy near the magnetic neutral lines in the active regions. It is found that the photospheric mean magnetic energy density changes obviously before the powerful solar flares in the active region NOAA 11158, it is consistent with the change of magnetic fields in the lower atmosphere with flares.

  8. Crystallization and preliminary crystallographic analysis of latent, active and recombinantly expressed aurone synthase, a polyphenol oxidase, from Coreopsis grandiflora

    Energy Technology Data Exchange (ETDEWEB)

    Molitor, Christian; Mauracher, Stephan Gerhard; Rompel, Annette, E-mail: annette.rompel@univie.ac.at [Universität Wien, Althanstrasse 14, 1090 Wien (Austria)

    2015-05-22

    Latent and active aurone synthase purified from petals of C. grandiflora (cgAUS1) were crystallized. The crystal quality of recombinantly expressed latent cgAUS1 was significantly improved by co-crystallization with the polyoxotungstate Na{sub 6}[TeW{sub 6}O{sub 24}] within the liquid–liquid phase-separation zone. Aurone synthase (AUS), a member of a novel group of plant polyphenol oxidases (PPOs), catalyzes the oxidative conversion of chalcones to aurones. Two active cgAUS1 (41.6 kDa) forms that differed in the level of phosphorylation or sulfation as well as the latent precursor form (58.9 kDa) were purified from the petals of Coreopsis grandiflora. The differing active cgAUS1 forms and the latent cgAUS1 as well as recombinantly expressed latent cgAUS1 were crystallized, resulting in six different crystal forms. The active forms crystallized in space groups P2{sub 1}2{sub 1}2{sub 1} and P12{sub 1}1 and diffracted to ∼1.65 Å resolution. Co-crystallization of active cgAUS1 with 1,4-resorcinol led to crystals belonging to space group P3{sub 1}21. The crystals of latent cgAUS1 belonged to space group P12{sub 1}1 and diffracted to 2.50 Å resolution. Co-crystallization of recombinantly expressed pro-AUS with the hexatungstotellurate(VI) salt Na{sub 6}[TeW{sub 6}O{sub 24}] within the liquid–liquid phase separation zone significantly improved the quality of the crystals compared with crystals obtained without hexatungstotellurate(VI)

  9. Characterization of a high-power piezoelectric energy-scavenging device based on PMN-PT piezoelectric single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Moon, S. E.; Lee, S. K.; Lee, Y. G.; Kim, K. M.; Yang, Y. S.; Yang, W. S.; Kim, J. [Electronics and Telecommunications Research Institute, Daejeon (Korea, Republic of)

    2012-01-15

    In this paper, we present the calculations and the results for vibration-energy-scavenging performances based on a piezoelectric single-crystal beam. Using the measured mechanical damping ratio and electro-mechanical coupling coefficient of a novel cantilever structure device, we calculated the output performances and compared them with the measured results. A device based on a bimorph cantilever structure with a proof mass was designed to have a natural resonance frequency of about 60 Hz, and the energy-scavenging capability of piezoelectric single crystal was measured. The results showed that several tens of AC volts and a few milliwatts power were achieved under a 0.1 g{sub rms} vibration condition. Also using this device and a commercial power management circuit, we performed Li-ion battery charging experiment.

  10. Influence of incoherent scattering on stochastic deflection of high-energy negative particle beams in bent crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kirillin, I.V. [Akhiezer Institute for Theoretical Physics, National Science Center ' ' Kharkov Institute of Physics and Technology' ' , Kharkov (Ukraine); Shul' ga, N.F. [Akhiezer Institute for Theoretical Physics, National Science Center ' ' Kharkov Institute of Physics and Technology' ' , Kharkov (Ukraine); V.N. Karazin Kharkov National University, Kharkov (Ukraine); Bandiera, L. [INFN Sezione di Ferrara, Ferrara (Italy); Guidi, V.; Mazzolari, A. [INFN Sezione di Ferrara, Ferrara (Italy); Universita degli Studi di Ferrara, Dipartimento di Fisica e Scienze della Terra, Ferrara (Italy)

    2017-02-15

    An investigation on stochastic deflection of high-energy negatively charged particles in a bent crystal was carried out. On the basis of analytical calculation and numerical simulation it was shown that there is a maximum angle at which most of the beam is deflected. The existence of a maximum, which is taken in the correspondence of the optimal radius of curvature, is a novelty with respect to the case of positively charged particles, for which the deflection angle can be freely increased by increasing the crystal length. This difference has to be ascribed to the stronger contribution of incoherent scattering affecting the dynamics of negative particles that move closer to atomic nuclei and electrons. We therefore identified the ideal parameters for the exploitation of axial confinement for negatively charged particle beam manipulation in future high-energy accelerators, e.g., ILC or muon colliders. (orig.)

  11. Molecular dynamical studies of the dissociation of a diatomic molecular crystal. I. Energy exchange in rapid exothermic reactions

    Science.gov (United States)

    Tsai, D. H.; Trevino, S. F.

    1983-08-01

    We discuss the results of a study of the exothermic dissociation of a model diatomic molecular crystal. Our main purpose is to investigate the dynamics of energy transport and energy sharing in this system during the dissociation process. The crystal was prepared in a metastable molecular form, in thermal equilibrium at a low initial temperature and pressure. When we heated the system to a higher temperature, at constant volume, we observed thermally initiated dissociations which progressed rapidly to completion. During the dissociation process, we found that the sharing of the potential energy released by the metastable molecules with the rest of the system, and the sharing of the kinetic energy of the dissociated fragments with the kinetic energy of the molecules in the translational degrees of freedom, were rather efficient. But the intra- and intermolecular exchange of the kinetic energy among the various degrees of freedom, viz., translation-rotation, translation-vibration, and rotation-vibration was inefficient. Dissociation would occur in one of the regions of high local kinetic energy density, after a molecule in that region had acquired sufficient vibrational energy to break apart, and when the ``caging'' effect was favorable to allow the molecule to dissociate. From such a reaction site, and there may be others, the reaction would spread to a neighboring site, and continue this way until all the molecules became dissociated. The induction time showed an approximately logarithmic dependence on the inverse of the temperature of the system after heating. But during the process of rapid dissociation, both the potential energy and the kinetic energy of the system underwent rapid changes, and thermal equilibrium was not reached until the end of the process.

  12. On the possibility of negative activation energies in bimolecular reactions

    Science.gov (United States)

    Jaffe, R. L.

    1978-01-01

    The temperature dependence of the rate constants for model reacting systems was studied to understand some recent experimental measurements which imply the existence of negative activation energies. A collision theory model and classical trajectory calculations are used to demonstrate that the reaction probability can vary inversely with collision energy for bimolecular reactions occurring on attractive potential energy surfaces. However, this is not a sufficient condition to ensure that the rate constant has a negative temperature dependence. On the basis of these calculations, it seems unlikely that a true bimolecular reaction between neutral molecules will have a negative activation energy.

  13. Axion Crystals

    CERN Document Server

    Ozaki, Sho

    2016-01-01

    The low-energy effective theories for gapped insulators are classified by three parameters: permittivity $\\epsilon$, permeability $\\mu$, and theta angle $\\theta$. Crystals with periodic $\\epsilon$ are known as photonic crystals. We here study the band structure of photons in a new type of crystals with periodic $\\theta$ (modulo $2\\pi$) in space, which we call the axion crystals. We find that the axion crystals have a number of new properties that the usual photonic crystals do not possess, such as the helicity-dependent photonic band gaps and the nonrelativistic gapless dispersion relation at small momentum. We briefly discuss possible realizations of axion crystals in condensed matter systems as well as high-energy physics.

  14. Energy Optimization for Outdoor Activity Recognition

    Directory of Open Access Journals (Sweden)

    Mehdi Boukhechba

    2016-01-01

    Full Text Available The mobile phone is no longer only a communication device, but also a powerful environmental sensing unit that can monitor a user’s ambient context. Mobile users take their devices with them everywhere which increases the availability of persons’ traces. Extracting and analyzing knowledge from these traces represent a strong support for several applications domains, ranging from traffic management to advertisement and social studies. However, the limited battery capacity of mobile devices represents a big hurdle for context detection, no matter how useful the service may be. We present a novel approach to online recognizing users’ outdoor activities without depleting the mobile resources. We associate the places visited by individuals during their movements with meaningful human activities using a novel algorithm that clusters incrementally user’s moves into different types of activities. To optimize the battery consumption, the algorithm behaves variably on the basis of users’ behaviors and the remaining battery level. Studies using real GPS records from two big datasets demonstrate that the proposal is effective and is capable of inferring human activities without draining the phone resources.

  15. Energy harvesting with Di-Electro Active Polymers

    DEFF Research Database (Denmark)

    Due, Jens; Munk-Nielsen, Stig; Nielsen, Rasmus Ørndrup

    2010-01-01

    This article presents a way of using Di-Electro Active Polymers (D-EAPs) for harvesting mechanical energy sources. The article describes the basics of energy harvesting with D-EAPs, and an electrical model of a D-EAP is suggested. This leads to a converter design which is able to extract...... the electrical energy harvested by the D-EAP. This converter is simulated and realized. Through experimental results both the model of the DEAP and the converter are verified. It is found that it is possible to harvest energy with a D-EAP and build a converter that can extract the harvested energy....

  16. Solvation mechanisms of nedocromil sodium from activation energy and reaction enthalpy measurements of dehydration and dealcoholation.

    Science.gov (United States)

    Richards, Alison C; McColm, Ian J; Harness, J Barrie

    2002-04-01

    Two independent athermal methods of analysis have been used to determine the activation energies associated with the dehydration of nedocromil sodium hydrates. For the highest temperature reaction, monohydrate to the anhydrate, the differences in the measured activation energies indicate a three-dimensional nucleation mechanism in the bulk of the crystal with subsequent three-dimensional anhydrate crystal growth. The number of critical nuclei varies inversely with heating rate. Measured enthalpy values for successive removal of water molecules at 31.7 +/- 1.0, 91.3 +/- 0.8, and 193 +/- 0.6 degrees C are the same, within experimental error, at 21.6 +/- 2.6 kJ (mol H(2)O)(-1), as determined from differential thermal analysis traces. This result implies that an earlier concept of "strong" and "weak" water binding is not relevant and temperatures at which H(2)O molecules are removed is related to nucleation effects and not bond energies. The low temperature shoulder on the 91.3 degrees C peak is identified as an effect arising from open pan analysis conditions. The appearance of "transient" peaks in the conditioning stage of nedocromil sodium trihydrate thermal analysis experiments have been investigated and an explanation based on the presence of alcoholates [(NS)(4) small middle dot 5CH(3)OH, (NS)(5) small middle dot 9C(2)H(5)OH, and (NS)(2) small middle dot C(3)H(7)OH] in the preparations is proposed.

  17. Energy-level structure and spectral analysis of Nd3+ in GdNbO4 crystal

    Science.gov (United States)

    Ding, Shoujun; Zhang, Qingli; Gao, Jinyun; Luo, Jianqiao; Liu, Wenpeng; Wang, XiaoFei; Sun, Guihua; Sun, Dunlu

    2017-02-01

    A detailed crystal-field splitting analysis is given for the 22 lowest-energy multiplet manifolds of Nd3+ (4f3) in GdNbO4 crystal. The absorption spectra obtained at room temperature, excitation spectra obtained at 8 K in the wavelength range of 280-900 nm, and emission spectra obtained between 8 K and room temperature in the wavelength range of 950-1420 nm are analyzed for transitions between individual energy (Stark) levels. Based on the excitation and absorption spectra, all of the 63 Stark levels associated with these manifolds are identified by transitions from the ground state Stark level 4I9/2 (Z1) to excited stark levels. Based on the emission spectra, the emitting stark level 4F3/2 (R1) to the stark levels in the manifolds of 4I9/2, 4I11/2 and 4I13/2 are obtained. The effective Judd-Ofelt parameters are calculated to be:6.126, 1.561, and 2.8071 × 10-20 cm2, respectively. All of the obtained energy level and spectroscopic parameters have great significance for the in-depth research of a new laser crystal of Nd:GdNbO4.

  18. Activation energy for mullitization of gel fibres obtained from aluminum isopropoxide

    Indian Academy of Sciences (India)

    Hongbin Tan; Yaping Ding; Haihong Zhang; Jianfeng Yang; Guanjun Qiao

    2012-10-01

    Gel fibres of mullite precursor were prepared from an aqueous solution of aluminum nitrate (AN), aluminum isopropoxide (AIP) and tetraethylorthosilicate (TEOS). A 4:1 molar ratio of aluminum isopropoxide and aluminum nitrate was optimized to obtain spinnable precursor sol for synthesis of fibres. Thermogravimetry–differential scanning calorimetry (TG–DSC), Fourier transform infrared (FTIR) spectra and X-ray diffraction (XRD) analyses were used to characterize properties of the gel and ceramic fibres. The precursor gel completely transformed to mullite at 1200 °C. The activation energy of mullite crystallization was 993.5 kJ/mol by the Kissinger equation.

  19. Crystal-chemistry insight into the photocatalytic activity of BiOCl x Br1- x nanoplate solid solutions

    Science.gov (United States)

    Xu, Huan-Yan; Han, Xu; Tan, Qu; Wu, Ke-Jia; Qi, Shu-Yan

    2017-06-01

    In this study, a facile alcoholysis method was developed to synthesize BiOCl x Br1- x nanoplates at room temperature and atmospheric pressure. In this route, strong acid or alkaline environment was absolutely avoided to realize the high exposure of {001} crystal facets. The regular changes in XRD peaks and cell parameters as a function of the Br content strongly declared that the obtained BiOCl x Br1- x products belonged to a group of solid solutions. The 2D nanosheets with in-plane wrinkles were clearly observed in TEM images. Interestingly, as the Br content increased, band gaps of BiOCl x Br1- x solid solutions gradually decreased. The photocatalytic degradation of RhB under simulated sunlight irradiation indicated that BiOCl0.5Br0.5 had the best photocatalytic activity. From the viewpoint of crystal chemistry, the photocatalytic activity of BiOCl x Br1- x solid solutions was closely related with the exposure amount of {001} facets, interlayer spacing of (001) plane and energy-level position of valence band.

  20. Preparation, crystal structure, spectra and energy levels of the trivalent ytterbium ion doped into rare earth stannates

    Science.gov (United States)

    Ning, Kaijie; Zhang, Qingli; Sun, Dunlu; Yin, Shaotang; Jiang, Haihe

    2012-01-01

    Yb3+-doped Rare Earth Stannates Ln2Sn2O7(Ln=Y, Gd) with space group Fd3m were synthesized by co-precipitation technique. Their structures were determined by Rietveld refinement to their X-ray diffraction, and their atom coordinates, lattice parameters and temperature factors were given. From emission, absorption and excitation spectra, the energy levels of Yb3+ in Ln2Sn2O7(Ln=Y, Gd) were assigned and the crystal field parameters were fitted to energy splitting of Yb3+-doped Ln2Sn2O7 (Ln=Y, Gd).

  1. Radiation resistivity of BGO crystals due to low-energy gamma-rays

    CERN Document Server

    Kozma, P

    2003-01-01

    Radiation resistivity of 4x4x30 mm sup 3 BGO crystals from three suppliers has been studied for doses 10 sup 4 Gy (10 sup 6 rad) and 10 sup 5 Gy (10 sup 7 rad). Radiation hardness was examined by the measurement of optical transmission through BGO crystals before and after sup 6 sup 0 Co gamma-ray irradiations. The absolute degradation of transmission for 10 sup 4 and 10 sup 5 Gy doses at 480 nm wavelength of the peak emission of BGO, was found to be lower than 3.4% and 7.5%, respectively. The results have been also compared with radiation hardness measurements for a large volume diameter 30x30 mm sup 3 BGO crystal as well as another heavy scintillation crystals: fluorides and tungstates. Complete recovery of BGO radiation damage was observed only after few days.

  2. Collapse of the Förster energy transfer in doped p-hexaphenylene thin films undergoing crystallization

    Science.gov (United States)

    Bardizza, G.; Caniello, R.; Milani, P.; Casati, N.; Srdanov, V. I.

    2008-05-01

    A fluorescence resonant energy transfer study is presented, which uses composition-spread libraries of para-hexaphenylene doped with tris-(8-hydroxyquinolinato)aluminum(III) (p6P:Alq3), prepared by a combinatorial physical vapor deposition technique. The p6P :Alq3 libraries deposited at room temperature are polycrystalline and exhibit an inefficient energy transfer. The energy transfer efficiency increases significantly in amorphous p6P :Alq3 libraries deposited at -78°C, yielding the Förster transfer radius of 22Å, in good agreement with the theory. The amorphous p6P :Alq3 libraries undergo slow spontaneous crystallization at room temperature accompanied by a gradual collapse of the energy transfer.

  3. Solubilization, Activation, and Insecticidal Activity of Bacillus thuringiensis Serovar thompsoni HD542 Crystal Proteins

    NARCIS (Netherlands)

    Naimov, S.; Boncheva, R.; Karlova, R.B.; Dukiandjiev, S.; Minkov, I.; Maagd, de R.A.

    2008-01-01

    Cry15Aa protein, produced by Bacillus thuringiensis serovar thompsoni HD542 in a crystal together with a 40 kDa accompanying protein is one of a small group of non-typical, less well-studied members of the Cry family of insecticidal proteins, and may provide an alternative for the more commonly used

  4. Wind Turbine Control with Active Damage Reduction through Energy Dissipation

    NARCIS (Netherlands)

    Barradas Berglind, Jose de Jesus; Jayawardhana, Bayu; Wisniewski, Rafał

    2016-01-01

    In this paper we propose an active damage reduction control strategy for wind turbines based on dissipated energy. To this end we rely on the equivalences relating both damage in the rainflow counting sense and dissipated energy to the variations of Preisach hysteresis operators. Since dissipation

  5. Energy cost of activities in preschool-aged children

    Science.gov (United States)

    The absolute energy cost of activities in children increase with age due to greater muscle mass and physical capability associated with growth and developmental maturation; however, there is a paucity of data in preschool-aged children. Study aims were 1) to describe absolute and relative energy cos...

  6. Crystals in crystals

    DEFF Research Database (Denmark)

    Christensen, Claus H.; Schmidt, I.; Carlsson, A.;

    2005-01-01

    A major factor governing the performance of catalytically active particles supported on a zeolite carrier is the degree of dispersion. It is shown that the introduction of noncrystallographic mesopores into zeolite single crystals (silicalite-1, ZSM-5) may increase the degree of particle dispersion...... of the zeolite particles, particularly after thermal treatment. When using mesoporous zeolites, the particles were evenly distributed throughout the mesopore system of the zeolitic support, even after calcination, leading to nanocrystals within mesoporous zeolite single crystals....

  7. Removing the barrier to the calculation of activation energies

    Science.gov (United States)

    Mesele, Oluwaseun O.; Thompson, Ward H.

    2016-10-01

    Approaches for directly calculating the activation energy for a chemical reaction from a simulation at a single temperature are explored with applications to both classical and quantum systems. The activation energy is obtained from a time correlation function that can be evaluated from the same molecular dynamics trajectories or quantum dynamics used to evaluate the rate constant itself and thus requires essentially no extra computational work.

  8. Efficient energy management: theoretical basis of the financial activity of energy service companies

    Directory of Open Access Journals (Sweden)

    I.M. Sotnyk

    2015-09-01

    Full Text Available The aim of this article. The aim of this article is to research the implementation of different types of energy service contracts and financial mechanisms of work of energy service companies (ESCOs in the domestic economic conditions in order to improve the approach to energy management and activate energy effective and resource saving processes in Ukraine. The results of the analysis. High energy consumption in the economy of Ukraine is the result of inefficient use of energy resources which has negative effect on the energy safety of the country, deteriorates the environment and undermines people’s health. The potential to decrease energy consumption in Ukraine is so high that decisive actions in this sphere, as experts claim, can lead to 20-30% decrease of annually consumed energy resources in the country. Consequently, there is a great necessity to activate energy and resource saving by developing energy service activity and creating the chain of specialized ESCOs in Ukraine. ESCO is one of the most effective and widespread organization forms in the world that increases energy efficiency of national economy; its efficiency was proved both in developed countries and those which are developing. The implementation of different types of energy performance contracts of specialized ESCOs was studied in the article. Considering the imperfection of Ukrainian legislation which denies the technology of energy service contracts, the authors offered recommendations concerning changes to some legislative acts. At the same time financial support of ESCOs’ activity is really important for development of energy service market. In this research possible financial mechanisms of ESCOs’ work were analyzed. There is a need to diversify sources of funding of energy saving measures that are adopted by specialized ESCOs by means of attracting funding from state and local budgets, creating conditions for attracting resources of international financial

  9. Electrochemical degradation of refractory pollutants using TiO2 single crystals exposed by high-energy {001} facets.

    Science.gov (United States)

    Zhang, Ai-Yong; Long, Lu-Lu; Liu, Chang; Li, Wen-Wei; Yu, Han-Qing

    2014-12-01

    Anodic material plays a vital role in electrochemical water treatment. Titanium dioxide (TiO2) has been widely recognized as an excellent semiconductor photocatalyst, rather than an efficient electrocatalyst, due to its relatively low electric conductivity and poor electrochemical activity. In this work, it is found that TiO2 can actually become a superior electrocatalyst when its crystal shape and exposed facet are finely tuned. The shape-engineered TiO2 single crystals with {001} facets exhibit an excellent electro-catalytic activity and stability for degrading typical organic pollutants such as rhodamine B and bisphenol A, and treating complex landfill leachate. Its electro-catalytic superiority is mainly attributed to the single-crystalline structure and exposed polar {001} facet. Our findings could provide new possibility of utilizing TiO2 for efficient electrochemical water treatment because of its high activity, great stability, low cost and no toxicity. Copyright © 2014 Elsevier Ltd. All rights reserved.

  10. Thermally activated flux flow in FeSe0.5Te0.5 superconducting single crystal

    Science.gov (United States)

    Hamad, R. M.; Kayed, T. S.; Kunwar, S.; Ziq, Kh A.

    2017-07-01

    The current-voltage (J-E) isotherms of single crystal FeSe0.5Te0.5 sample have been measured at several temperatures near the transition temperature (Tc) and under applied magnetic fields (H). A power law (E ˜ Jβ ) has been used to fit the data and evaluate the activation energy Uo (T) using β = Uo/kBT. At low current density (J > Jc vortex flux flow (FF) behavior is expected. The effects of applied magnetic field on FF and TAFF also been investigated. We found that Uo(FF) was reduced with by about an order of magnitude in magnetic fields as low as ˜1.5 Tesla-the reduction in Uo(TAFF) is even faster than in Uo(FF)-hence reflecting the low pinning nature (defects, vacancies etc.) of FeSe0.5Te0.5 superconductor.

  11. Timing capabilities of garnet crystals for detection of high energy charged particles

    Science.gov (United States)

    Lucchini, M. T.; Gundacker, S.; Lecoq, P.; Benaglia, A.; Nikl, M.; Kamada, K.; Yoshikawa, A.; Auffray, E.

    2017-04-01

    Particle detectors at future collider experiments will operate at high collision rates and thus will have to face high pile up and a harsh radiation environment. Precision timing capabilities can help in the reconstruction of physics events by mitigating pile up effects. In this context, radiation tolerant, scintillating crystals coupled to silicon photomultipliers (SiPMs) can provide a flexible and compact option for the implementation of a precision timing layer inside large particle detectors. In this paper, we compare the timing performance of aluminum garnet crystals (YAG: Ce, LuAG: Ce, GAGG: Ce) and the improvements of their time resolution by means of codoping with Mg2+ ions. The crystals were read out using SiPMs from Hamamatsu glued to the rear end of the scintillator and their timing performance was evaluated by measuring the coincidence time resolution (CTR) of 150 GeV charged pions traversing a pair of crystals. The influence of crystal properties, such as density, light yield and decay kinetics on the timing performance is discussed. The best single detector time resolutions are in the range of 23-30 ps (sigma) and only achieved by codoping the garnet crystals with divalent ions, such as Mg2+. The much faster scintillation decay in the co-doped samples as compared to non co-doped garnets explains the higher timing performance. Samples of LSO: Ce, Ca and LYSO:Ce crystals have also been used as reference time device and showed a time resolution at the level of 17 ps, in agreement with previous results.

  12. A Monte Carlo study of the energy dependence of Al2O3: C crystals for real-time in vivo dosimetry in mammography

    DEFF Research Database (Denmark)

    Aznar, M.C.; Medin, J.; Hemdal, B.

    2005-01-01

    large energy dependence in low-energy X-ray beams can be expected. In the present work, the energy dependence of Al2O3:C crystals was modelled with the Monte Carlo code EGSnre using three types of X-ray spectra. The results obtained (5.6-7.3%) agree with a previously determined experimental result (9...

  13. Evaluating Maximum Wind Energy Exploitation in Active Distribution Networks

    DEFF Research Database (Denmark)

    Siano, Pierluigi; Chen, Peiyuan; Chen, Zhe;

    2010-01-01

    The increased spreading of distributed and renewable generation requires moving towards active management of distribution networks. In this paper, in order to evaluate maximum wind energy exploitation in active distribution networks, a method based on a multi-period optimal power flow (OPF) analy...... distribution system, confirmed the effectiveness of the proposed method in evaluating the optimal applications of active management schemes to increase wind energy harvesting without costly network reinforcement for the connection of wind generation.......The increased spreading of distributed and renewable generation requires moving towards active management of distribution networks. In this paper, in order to evaluate maximum wind energy exploitation in active distribution networks, a method based on a multi-period optimal power flow (OPF...

  14. Energy Harvesting Cycles of Dielectric ElectroActive Polymer Generators

    DEFF Research Database (Denmark)

    Dimopoulos, Emmanouil; Trintis, Ionut; Munk-Nielsen, Stig

    2012-01-01

    Energy harvesting via Dielectric ElectroActive Polymer (DEAP) generators has attracted much of the scientific interest over the past few years, mainly due to the advantages that these smart materials offer against competing technologies, as electromagnetic generators and piezoelectrics....... Their higher energy density, superior low-speed performance, light-weighted nature as well as their shapely structure have rendered DEAPs candidate solutions for various actuation and energy harvesting applications. In this paper, a thoroughly analysis of all energy harvesting operational cycles of a DEAP...

  15. Crystal Structure of the Geobacillus stearothermophilus Carboxylesterase Est55 and Its Activation of Prodrug CPT-11

    Science.gov (United States)

    Liu, Ping; Ewis, Hosam E.; Tai, Phang C.; Lu, Chung-Dar; Weber, Irene T.

    2007-01-01

    Several mammalian carboxylesterases were shown to activate the prodrug irinotecan (CPT-11) to produce SN-38, a topoisomerase inhibitor used in cancer therapy. However, the potential use of bacterial carboxylesterases, which have the advantage of high stability, has not been explored. We present the crystal structure of the carboxyesterase Est55 from Geobacillus stearothermophilus and evaluation of its enzyme activity on CPT-11. Crystal structures were determined at pH 6.2 and 6.8 and resolution of 2.0 and 1.58 Å, respectively. Est55 folds into three domains, a catalytic domain, an α/β domain and a regulatory domain. The structure is in an inactive form; the side chain of His409, one of the catalytic triad residues, is directed away from the other catalytic residues Ser194 and Glu310. Moreover, the adjacent Cys408 is triply oxidized and lies in the oxyanion hole, which would block the binding of substrate, suggesting a regulatory role. However, Cys408 is not essential for enzyme activity. Mutation of Cys408 showed that hydrophobic side chains were favorable, while polar serine was unfavorable for enzyme activity. Est55 was shown to hydrolyze CPT-11 into the active form SN-38. The mutant C408V provided a more stable enzyme for activation of CPT-11. Therefore, engineered thermostable Est55 is a candidate for use with irinotecan in enzyme-prodrug cancer therapy. PMID:17239398

  16. Modeling molecular crystals formed by spin-active metal complexes by atom-atom potentials

    CERN Document Server

    Sinitskiy, Anton V; Tokmachev, Andrei M; Dronskowski, Richard

    2009-01-01

    We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline), Fe(btz)$_{2}$(NCS)$_{2}$ (btz = 5,5$^{\\prime }$,6,6$^{\\prime}$-tetrahydro-4\\textit{H},4$^{\\prime}$\\textit{H}-2,2$^{\\prime }$-bi-1,3-thiazine), and Fe(bpz)$_{2}$(bipy) (bpz = dihydrobis(1-pyrazolil)borate, and bipy = 2,2$^{\\prime}$-bipyridine). All molecular geometries are taken from the X-ray experimental data and assumed to be frozen. The unit cell dimensions and angles, positions of the centers of masses of molecules, and the orientations of molecules corresponding to the minimum energy at 1 atm and 1 GPa are calculated. The optimized crystal structures are in a good agreement with the experimental data. Sources of the residual discrepancies between the calculated and experimental structures are discussed. The intermolecular contributions to the enthalpy of the spin transiti...

  17. Cholesterol crystals activate the NLRP3 inflammasome in human macrophages: a novel link between cholesterol metabolism and inflammation.

    Directory of Open Access Journals (Sweden)

    Kristiina Rajamäki

    Full Text Available BACKGROUND: Chronic inflammation of the arterial wall is a key element in the pathogenesis of atherosclerosis, yet the factors that trigger and sustain the inflammation remain elusive. Inflammasomes are cytoplasmic caspase-1-activating protein complexes that promote maturation and secretion of the proinflammatory cytokines interleukin(IL-1beta and IL-18. The most intensively studied inflammasome, NLRP3 inflammasome, is activated by diverse substances, including crystalline and particulate materials. As cholesterol crystals are abundant in atherosclerotic lesions, and IL-1beta has been linked to atherogenesis, we explored the possibility that cholesterol crystals promote inflammation by activating the inflammasome pathway. PRINCIPAL FINDINGS: Here we show that human macrophages avidly phagocytose cholesterol crystals and store the ingested cholesterol as cholesteryl esters. Importantly, cholesterol crystals induced dose-dependent secretion of mature IL-1beta from human monocytes and macrophages. The cholesterol crystal-induced secretion of IL-1beta was caspase-1-dependent, suggesting the involvement of an inflammasome-mediated pathway. Silencing of the NLRP3 receptor, the crucial component in NLRP3 inflammasome, completely abolished crystal-induced IL-1beta secretion, thus identifying NLRP3 inflammasome as the cholesterol crystal-responsive element in macrophages. The crystals were shown to induce leakage of the lysosomal protease cathepsin B into the cytoplasm and inhibition of this enzyme reduced cholesterol crystal-induced IL-1beta secretion, suggesting that NLRP3 inflammasome activation occurred via lysosomal destabilization. CONCLUSIONS: The cholesterol crystal-induced inflammasome activation in macrophages may represent an important link between cholesterol metabolism and inflammation in atherosclerotic lesions.

  18. Crystal structure and low-energy Einstein mode in ErV2Al20 intermetallic cage compound

    Science.gov (United States)

    Winiarski, Michał J.; Klimczuk, Tomasz

    2017-01-01

    Single crystals of a new ternary aluminide ErV2Al20 were grown using a self-flux method. The crystal structure was determined by powder X-ray diffraction measurements and Rietveld refinement, and physical properties were studied by means of electrical resistivity, magnetic susceptibility and specific heat measurements. These measurements reveal that ErV2Al20 is a Curie-Weiss paramagnet down to 1.95 K with an effective magnetic moment μeff =9.27(1) μB and Curie-Weiss temperature ΘCW =-0.55(4) K. The heat capacity measurements show a broad anomaly at low temperatures that is attributed to the presence of a low-energy Einstein mode with characteristic temperature ΘE =44 K, approximately twice as high as in the isostructural 'Einstein solid' VAl10.1.

  19. Radiation electromagnetic effect in germanium crystals under high-energy. cap alpha. -particle irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Kikoin, I.K.; Babichenko, V.S.; Kikoin, L.I.; Lazarev, S.D.; Rzhanov, A.E.; Filippov, V.I.

    1984-05-01

    Results of experimental investigation into radiation electromagnetic effect (REM) in samples of germanium crystals under approximately 40 MeV ..cap alpha..-particle irradiation in a cyclotron are presented. A high level of excitation, volumetric character of generation of non-equilibrium carriers and formation of defects as well as the form of their spatial distribution are shown to result in some peculiarities of the EMF of the REM effect on the particle flux, fluence and sample parameters. Agreement of theoretical calculations, conducted with account of specificity of ..cap alpha..-particle interaction with a crystal, and experimental data is obtained. It is revealed that the REM effect can be applied in obtaining data on spatial distribution of non-equilibrium carrier concentrations along the particle trajectory in the crystal.

  20. Comparison between high-energy proton and charged pion induced damage in Lead Tungstate calorimeter crystals

    CERN Document Server

    Lecomte, P; Nessi-Tedaldi, F; Pauss, F; Renker, D

    2007-01-01

    A Lead Tungstate crystal produced for the electromagnetic calorimeter of the CMS experiment at the LHC was cut into three equal-length sections. The central one was irradiated with 290 MeV/c positive pions up to a fluence of (5.67 +- 0.46)x10^13 /cm^2, while the other two were exposed to a 24 GeV/c proton fluence of (1.17 +- 0.11) x 10^13/ cm^2. The damage recovery in these crystals, stored in the dark at room temperature, has been followed over two years. The comparison of the radiation-induced changes in light transmission for these crystals shows that damage is proportional to the star densities produced by the irradiation.

  1. The Effect of Cellulose Crystal Structure and Solid-State Morphology on the Activity of Cellulases

    Energy Technology Data Exchange (ETDEWEB)

    Stipanovic, Arthur J [SUNY College of Environmental Science and Forestry

    2014-11-17

    Consistent with the US-DOE and USDA “Roadmap” objective of producing ethanol and chemicals from cellulosic feedstocks more efficiently, a three year research project entitled “The Effect of Cellulose Crystal Structure and Solid-State Morphology on the Activity of Cellulases” was initiated in early 2003 under DOE sponsorship (Project Number DE-FG02-02ER15356). A three year continuation was awarded in June 2005 for the period September 15, 2005 through September 14, 2008. The original goal of this project was to determine the effect of cellulose crystal structure, including allomorphic crystalline form (Cellulose I, II, III, IV and sub-allomorphs), relative degree of crystallinity and crystallite size, on the activity of different types of genetically engineered cellulase enzymes to provide insight into the mechanism and kinetics of cellulose digestion by “pure” enzymes rather than complex mixtures. We expected that such information would ultimately help enhance the accessibility of cellulose to enzymatic conversion processes thereby creating a more cost-effective commercial process yielding sugars for fermentation into ethanol and other chemical products. Perhaps the most significant finding of the initial project phase was that conversion of native bacterial cellulose (Cellulose I; BC-I) to the Cellulose II (BC-II) crystal form by aqueous NaOH “pretreatment” provided an increase in cellulase conversion rate approaching 2-4 fold depending on enzyme concentration and temperature, even when initial % crystallinity values were similar for both allomorphs.

  2. Annealing crystallization and catalytic activity of ultrafine NiB amorphous alloy

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Annealing crystallization of ultrafine NiB amorphous alloy prepared by the chemical reduction method was studied by DTA,XRD and XAFS techniques. The XRD and XAFS results have revealed that the crystallization process of ultrafine NiB amorphous alloy proceeds in two steps. First,ultrafine NiB amorphous alloy is crystallized to form metastable nanocrystalline Ni3B at an annealing temperature of 325℃. Second,the nanocrystalline Ni3B is further decom-posed into crystalline Ni at 380℃ or higher tempera ture,the local structure around Ni atoms in resultant product is similar to that in Ni foil. It was found that the catalytic ac-tivity of nanocrystalline Ni3B for benzene hydrogenation is much higher than that of ultrafine NiB amorphous alloy or crystalline Ni. The result indicates that the active sites of nanocrystalline Ni3B for benzene hydrogenation are com-posed of both Ni and B with proper geometry configuration.

  3. [Temperature-dependent optical activity and birefringence study of D-alanine single crystal].

    Science.gov (United States)

    Li, Zong-Sheng; Gong, Yan; Wang, Wen-Qing; Du, Wei-Min

    2006-02-01

    The measurement of the anisotropy of optical acitivity and birefringence is one of the most important clues to studying physical properties of a biaxial crystal of D-alanine. In order to investigate a second-order phase transition predicted by A. Salam between two states of D-alanine, the behavior of birefringence and optical activity is useful for the phenomenological approach to the transition mechanism. The optical activity as a peculiar quantity can respond to the modulation of the crystal lattice and to the change in the bonding nature of constituent atoms. In the present paper, the authors use the PEM-90 photoelastic modulator to study the conformation change of D-alanine at the temperature ranging from 220 to 290 K. The temperature dependence of I(2f)/I(dc) showed that the conformation of D-alanine molecule in single crystal changed around 250 K. The obtained results provide an obvious evidence of optical rotation phase transition predicted by Salam.

  4. Synthesis, Crystal Structure, and Herbicidal Activities of 2-Cyanoacrylates Containing 1,3,4-Thiadiazole Moieties

    Institute of Scientific and Technical Information of China (English)

    Wang Tingting; Miao Wenke; Wu Shanshan; Bing Guifang; Zhang Xin; Qin Zhenfang; Yu Haibo; Qin Xue; Fang Jianxin

    2011-01-01

    Three series of novel 2-cyanoacrylates 7a-7f, 9a-9f, 10a-10f containing 1,3,4-thiadiazole ring moieties were synthesized as herbicidal inhibitors of photosystem Ⅱ (PS Ⅱ) electron transportation. Their structures were clearly verified by 1H NMR, 13C NMR, elemental analysis (or HRMS analysis) and single-crystal X-ray diffraction analysis. Bioassay showed that a suitable group at the 3-position of acrylates was essential for high herbicidal activ-ity. In particular, compound 7e showed the best herbicidal activities and gave 100% inhibitory activity against rape and amaranth pigweed at a dose of 1.5 kg/ha. Introduction of substituent with higher polarity such as sulfinyl or sulfonyl to the 5-position of 1,3,4-thiadiazole decreased herbicidal activities.

  5. Antibacterial activity of TiO2 nanotubes: Influence of crystal phase, morphology and Ag deposition

    Science.gov (United States)

    Li, Huirong; Cui, Qiang; Feng, Bo; Wang, Jianxin; Lu, Xiong; Weng, Jie

    2013-11-01

    TiO2 nanotubes on Ti substrate were fabricated by electrochemical anodization. Ag nanoparticles were deposited on the TiO2 nanotubes by a silver mirror reaction. Antibacterial activity of the nanotubes with different structural features was evaluated by a culture test with Escherichia coli bacteria. The anatase nanotubes showed the highest antibacterial activity among three crystal phases including anatase, rutile and amorphous titania. The diameters of the nanotubes affected the antibacterial activity. The two nanotubes with 200 nm and 50 nm diameters had higher antibacterial rate than those with other diameters. The antibacterial activity of the nanotubes was independent on their lengths. Ag-deposited nanotubes exhibited excellent antibacterial activity and its antibacterial rate was up to approximately 100%. TiO2 nanotubes and Ag-deposited nanotubes on titanium should be potential for antibacterial applications in clinics and industry, especially regarding with their reusability.

  6. Optimization of the nonuniformity in light collection of tapered PbWO{sub 4} crystals and its influence on the energy resolution of the PANDA barrel EMC

    Energy Technology Data Exchange (ETDEWEB)

    Diehl, Stefan; Drexler, Peter; Dormenev, Valery; Nazarenko, Svetlana; Kuske, Till; Novotny, Rainer W.; Rosenbaum, Christoph; Zaunick, Hans-Georg [II. Physics Institute, University Giessen (Germany); Kavatsyuk, Myroslav [KVI-CART Groningen (Netherlands); Rosier, Philippe [IPN, Orsay (France); Ryantsev, Andrej [IHEP Protvino (Russian Federation); Wieczorek, Peter; Wilms, Andrea [GSI Helmholtzzentrum fuer Schwerionenforschung, Darmstadt (Germany)

    2015-07-01

    The barrel part of the electromagnetic (EM) calorimeter of the PANDA detector at the future FAIR facility will consist of 11 crystal geometries with a different degree of tapering. Due to tapering the crystals show a nonuniformity (NUF) in light collection. For the most tapered crystals the light detected by the photosensor is enhanced by a factor 1.4, if the scintillation light is created in the front part of the crystal. Due to the spread and the fluctuations of the EM shower within the crystal, this effect causes a smearing of the response, resulting in a reduced energy resolution. Therefore one lateral side has been depolished for 9 crystals, decreasing the NUF down to <5%, with only a slighty reduced light yield. The contribution will compare the response of a 3 x 3 matrix of crystals with one depolished side, with an identical matrix of polished crystals using a tagged photon beam with energies <1 GeV and the results from GEANT4 simulations, which indicate a significant improvement of the energy resolution.

  7. A simple nonbinary scattering model applicable to atomic collisions is crystals at 1ow energies

    DEFF Research Database (Denmark)

    Andersen, Hans Henrik; Sigmund, Peter

    1966-01-01

    the elliptic to the spherical potential are investigated. Special attention is paid to proper definitions of collision time and collision length which are important in collisions in crystals. Limitations to classical scattering arising from the uncertainty principle prove to be more serious than assumed......Presents the solution of a special scattering problem which may be important in the theory of slowing-down of atomic particles in crystals. A projectile moves along the centre axis of a regular ring of n equal atoms which are free and do not interact with each other. The interaction between...

  8. A few remarks on the simulation and use of crystal field energy level schemes of the rare earth ions

    Science.gov (United States)

    Hölsä, Jorma; Lastusaari, Mika; Maryško, Miroslav; Tukia, Mika

    2005-02-01

    The usefulness of the simulation of the energy level schemes of the trivalent rare earth ( R3+) ions in the prediction of the properties of the rare earth compounds is demonstrated for a few selected cases emphasizing the connection between different spectroscopic and magnetic properties of the R 3+ ions. The importance of the calculated energy level schemes in the UV-VUV range in interpreting complicated spectra and designing new phosphors by energy transfer and quantum cutting is described. In the absence of direct measurements, the calculated energy level values can be very useful. The possibilities to interpret the magnetic properties of the R3+ (and R2+) ions are described by using the wave functions of the energy levels obtained from the energy level simulations. As a fine example, it is shown how the amount of an Eu 2+ impurity can be obtained from the calculation of the paramagnetic susceptibility as a function of temperature. The problems involved in the simulation of the 7FJ crystal field energy level scheme of the Eu 3+ ion are highlighted by using a comparison between the extensive literature data and calculated level schemes.

  9. Implication of Crystal Water Molecules in Inhibitor Binding at ALR2 Active Site

    Directory of Open Access Journals (Sweden)

    Hymavati

    2012-01-01

    Full Text Available Water molecules play a crucial role in mediating the interaction between a ligand and a macromolecule. The solvent environment around such biomolecule controls their structure and plays important role in protein-ligand interactions. An understanding of the nature and role of these water molecules in the active site of a protein could greatly increase the efficiency of rational drug design approaches. We have performed the comparative crystal structure analysis of aldose reductase to understand the role of crystal water in protein-ligand interaction. Molecular dynamics simulation has shown the versatile nature of water molecules in bridge H bonding during interaction. Occupancy and life time of water molecules depend on the type of cocrystallized ligand present in the structure. The information may be useful in rational approach to customize the ligand, and thereby longer occupancy and life time for bridge H-bonding.

  10. Phononic Crystal Plate with Hollow Pillars Actively Controlled by Fluid Filling

    Directory of Open Access Journals (Sweden)

    Yabin Jin

    2016-05-01

    Full Text Available We investigate theoretically the properties of phononic crystal plates with hollow pillars. Such crystals can exhibit confined whispering gallery modes around the hollow parts of the pillars whose localization can be increased by separating the pillar from the plate by a full cylinder. We discuss the behaviors of these modes and their potential applications in guiding and filtering. Filling the hollow parts with a fluid gives rise to new localized modes, which depend on the physical properties and height of the fluid. Thus, these modes can be actively controlled for the purpose of multichannel multiplexing. In particular, one can obtain localized modes associated with the compressional vibrations of the fluid along its height. They can be used for the purpose of sensing the acoustic properties of the fluid or their variations with temperature.

  11. Tetraphenylphosphonium allyldithiocarbimates derived from Morita-Baylis-Hillman adducts: Synthesis, characterization, crystal structure and antifungal activity

    Science.gov (United States)

    Tavares, Eder C.; Rubinger, Mayura M. M.; Filho, Eclair V.; Oliveira, Marcelo R. L.; Piló-Veloso, Dorila; Ellena, Javier; Guilardi, Silvana; Souza, Rafael A. C.; Zambolim, Laércio

    2016-02-01

    Botrytis blight is a very destructive disease caused by Botrytis spp., infecting flowers, trees, vegetables and fruits. Twelve new compounds were prepared by the reaction of potassium N-aryl-sulfonyldithiocarbimates with Morita-Baylis-Hillman derivatives bearing phenyl and furyl groups. These are the first examples of allyldithiocarbimate anions and were isolated as tetraphenylphosphonium salts. The new compounds were characterized by HRMS, NMR and Infrared spectroscopy. Further, the structures of three allyldithiocarbimates were determined by single crystal X-ray diffraction. The compounds are isostructural and crystallize in the space group P21/c of the monoclinic system, and the allyldithiocarbimate anions present Z configuration. All the compounds were active against Botrytis cinerea. The best results were achieved with the tetraphenylphosphonium (Z)-3-(furan-2-yl)-2-(methoxycarbonyl)allyl-(4-chlorophenylsulfonyl)dithiocarbimate (IC50 38 μM).

  12. Elemental characterization of the Avogadro silicon crystal WASO 04 by neutron activation analysis

    CERN Document Server

    D'Agostino, Giancarlo; Giordani, Laura; Mana, Giovanni; Massa, Enrico; Oddone, Massimo; 10.1088/0026-1394/49/6/696

    2013-01-01

    Analytical measurements of the 28Si crystal used for the determination of the Avogadro constant are essential to prevent biased results or under-estimated uncertainties. A review of the existing data confirms the high-purity of silicon with respect to a large number of elements. In order to obtain a direct evidence of purity, we developed a relative analytical method based on neutron activation. As a preliminary test, this method was applied to a sample of the Avogadro crystal WASO 04. The investigation concerned twenty-nine elements. The mass fraction of Au was quantified to be 1.03(18) x 10-12. For the remaining twenty-eight elements, the mass fractions are below the detection limits, which range between 1 x 10-12 and 1 x 10-5.

  13. Synthesis, crystal structure, biological activity and theoretical calculations of novel isoxazole derivatives

    Science.gov (United States)

    Jin, R. Y.; Sun, X. H.; Liu, Y. F.; Long, W.; Chen, B.; Shen, S. Q.; Ma, H. X.

    2016-01-01

    Series of isoxazole derivatives were synthesized by substituted chalcones and 2-chloro-6-fluorobenzene formaldehyde oxime with 1,3-dipolar cycloaddition. The target compounds were determined by melting point, IR, 1H NMR, elemental analyses and HRMS. The crystal structure of compound 3a was detected by X-ray diffraction and it crystallizes in the triclinic space group p2(1)/c with z = 4. The molecular geometry of compound 3a was optimized using density functional theory (DFT/B3LYP) method with the 6-31G+(d,p) basis set in the ground state. From the optimized geometry of the molecule, FT-IR, FT-Raman, HOMO-LUMO and natural bond orbital (NBO) were calculated at B3LYP/6-31G+(d,p) level. Finally, the antifungal activity of the synthetic compounds were evaluated against Pythium solani, Gibberella nicotiancola, Fusarium oxysporium f.sp. niveum and Gibberella saubinetii.

  14. Low Energy Physical Activity Recognition System on Smartphones

    Directory of Open Access Journals (Sweden)

    Luis Miguel Soria Morillo

    2015-03-01

    Full Text Available An innovative approach to physical activity recognition based on the use of discrete variables obtained from accelerometer sensors is presented. The system first performs a discretization process for each variable, which allows efficient recognition of activities performed by users using as little energy as possible. To this end, an innovative discretization and classification technique is presented based on the χ2 distribution. Furthermore, the entire recognition process is executed on the smartphone, which determines not only the activity performed, but also the frequency at which it is carried out. These techniques and the new classification system presented reduce energy consumption caused by the activity monitoring system. The energy saved increases smartphone usage time to more than 27 h without recharging while maintaining accuracy.

  15. Crystal structure of a plant albumin from Cicer arietinum (chickpea) possessing hemopexin fold and hemagglutination activity.

    Science.gov (United States)

    Sharma, Urvashi; Katre, Uma V; Suresh, C G

    2015-05-01

    Crystal structure of a reported PA2 albumin from Cicer arietinum shows that it belongs to hemopexin fold family, has four beta-propeller motifs and possesses hemagglutination activity, making it different from known legume lectins. A plant albumin (PA2) from Cicer arietinum, presumably a lectin (CAL) owing to its hemagglutination activity which is inhibited by complex sugars as well as glycoproteins such as fetuin, desialylated fetuin and fibrinogen. The three-dimensional structure of this homodimeric protein has been determined using X-ray crystallography at 2.2 Å in two crystal forms: orthorhombic (P21212) and trigonal (P3). The structure determined using molecular replacement method and refined in orthorhombic crystal form reached R-factors R free 22.6 % and R work 18.2 % and in trigonal form had 22.3 and 17.9 % in the resolution range of 20.0-2.2 and 35.3-2.2 Å, respectively. Interestingly, unlike the known legume lectin fold, the structure of this homodimeric hemagglutinin belonged to hemopexin fold that consisted of four-bladed β-propeller architecture. Each subunit has a central cavity forming a channel, inside of which is lined with hydrophobic residues. The channel also bears binding sites for ligands such as calcium, sodium and chloride ions, iodine atom in the case of iodine derivative and water molecules. However, none of these ligands seem important for the sugar recognition. No monosaccharide sugar specificity could be detected using hemagglutination inhibition. Chemical modification studies identified a potential sugar-binding site per subunit molecule. Comparison of C-alpha atom positions in subunit structures showed that the deviations between the two crystal forms were more with respect to blades I and IV. Differences also existed between subunits in two forms in terms of type and site of ligand binding.

  16. Physical Modeling of Activation Energy in Organic Semiconductor Devices based on Energy and Momentum Conservations.

    Science.gov (United States)

    Mao, Ling-Feng; Ning, H; Hu, Changjun; Lu, Zhaolin; Wang, Gaofeng

    2016-04-22

    Field effect mobility in an organic device is determined by the activation energy. A new physical model of the activation energy is proposed by virtue of the energy and momentum conservation equations. The dependencies of the activation energy on the gate voltage and the drain voltage, which were observed in the experiments in the previous independent literature, can be well explained using the proposed model. Moreover, the expression in the proposed model, which has clear physical meanings in all parameters, can have the same mathematical form as the well-known Meyer-Neldel relation, which lacks of clear physical meanings in some of its parameters since it is a phenomenological model. Thus it not only describes a physical mechanism but also offers a possibility to design the next generation of high-performance optoelectronics and integrated flexible circuits by optimizing device physical parameter.

  17. Physical Modeling of Activation Energy in Organic Semiconductor Devices based on Energy and Momentum Conservations

    Science.gov (United States)

    Mao, Ling-Feng; Ning, H.; Hu, Changjun; Lu, Zhaolin; Wang, Gaofeng

    2016-04-01

    Field effect mobility in an organic device is determined by the activation energy. A new physical model of the activation energy is proposed by virtue of the energy and momentum conservation equations. The dependencies of the activation energy on the gate voltage and the drain voltage, which were observed in the experiments in the previous independent literature, can be well explained using the proposed model. Moreover, the expression in the proposed model, which has clear physical meanings in all parameters, can have the same mathematical form as the well-known Meyer-Neldel relation, which lacks of clear physical meanings in some of its parameters since it is a phenomenological model. Thus it not only describes a physical mechanism but also offers a possibility to design the next generation of high-performance optoelectronics and integrated flexible circuits by optimizing device physical parameter.

  18. Daily energy intake, energy expenditure and activity patterns of selected Malaysian sportsmen.

    Science.gov (United States)

    Ismail, M N; Wannudri, W; Zawiah, H

    1995-09-01

    Seventeen members of the national sepaktakraw squad undergoing centralised training participated in a comprehensive study to determine their daily food intake, activity patterns and energy requirements. Food intake was recorded as a mean of 3-days weighed food intake and the nutrient contents were calculated using a local food composition table. The energy cost of standardised activities was determined by indirect calorimetry while time and motion study was used to estimate the daily energy expenditure of each subject. The mean daily energy intake was 2784±373 kcal (11.6±1.6 MJ) while the mean daily energy expenditure was 3004±298 kcal (12.6±1.2 MJ), with a negative energy balance of 220 kcal ((0.9 MJ). Intake of other nutrients were adequate when compared with the Malaysian RDA, with the exception of niacin. The results of the activity pattern study indicated that the subjects spent about 80% of the day doing light activities while 20% of the day was devoted to their training programme comprising of moderate to heavy activities. This data set represents the first of its kind in Malaysia and should provide impetus for further research in this area which would help establish dietary guidelines for Malaysian sportsmen.

  19. Energy expenditure during sexual activity in young healthy couples.

    Directory of Open Access Journals (Sweden)

    Julie Frappier

    Full Text Available OBJECTIVE: To determine energy expenditure in kilocalories (kcal during sexual activity in young healthy couples in their natural environment and compare it to a session of endurance exercise. METHODS: The study population consisted of twenty one heterosexual couples (age: 22.6 ± 2.8 years old from the Montreal region. Free living energy expenditure during sexual activity and the endurance exercise was measured using the portable mini SenseWear armband. Perceived energy expenditure, perception of effort, fatigue and pleasure were also assessed after sexual activity. All participants completed a 30 min endurance exercise session on a treadmill at a moderate intensity. RESULTS: Mean energy expenditure during sexual activity was 101 kCal or 4.2 kCal/min in men and 69.1 kCal or 3.1 kCal/min in women. In addition, mean intensity was 6.0 METS in men and 5.6 METS in women, which represents a moderate intensity. Moreover, the energy expenditure and intensity during the 30 min exercise session in men was 276 kCal or 9.2 kCal/min and 8.5 METS, respectively and in women 213 kCal or 7.1 kCal/min and 8.4 METS, respectively. Interestingly, the highest range value achieved by men for absolute energy expenditure can potentially be higher than that of the mean energy expenditure of the 30 min exercise session (i.e. 306.1 vs. 276 kCal, respectively whereas this was not observed in women. Finally, perceived energy expenditure during sexual activity was similar in men (100 kCal and in women (76.2 kCal when compared to measured energy expenditure. CONCLUSION: The present study indicates that energy expenditure during sexual activity appears to be approximately 85 kCal or 3.6 kCal/min and seems to be performed at a moderate intensity (5.8 METS in young healthy men and women. These results suggest that sexual activity may potentially be considered, at times, as a significant exercise.

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

    Energy Technology Data Exchange (ETDEWEB)

    Roberts, Joel Glenn [Univ. of California, Berkeley, CA (United States)

    2000-05-01

    The surface structures of NaCl(100), LiF(100) and alpha-MgCl2(0001) adsorbed on various metal single crystals have been determined by low energy electron diffraction (LEED). Thin films of these salts were grown on metal substrates by exposing the heated metal surface to a molecular flux of salt emitted from a Knudsen cell. This method of investigating thin films of insulators (ionic salts) on a conducting substrate (metal) circumvents surface charging problems that plagued bulk studies, thereby allowing the use of electron-based techniques to characterize the surface.

  1. Ultralow-energy electro-absorption modulator consisting of InGaAsP-embedded photonic-crystal waveguide

    Directory of Open Access Journals (Sweden)

    Kengo Nozaki

    2017-05-01

    Full Text Available Towards realizing highly integrable low-energy optical modulators, the small device capacitance (C as well as the low driving voltage (Vpp is demanded for suppressing the charging energy during the dynamic operation. Although an electro-absorption modulator (EAM has great potential in reducing them, the additional energy associated with the photocurrent flow will limit the lower-bound of the consumption energy. In this work, a broadband EAM based on an InGaAsP-embedded photonic crystal waveguide is demonstrated, revealing a high modulation bit rate of up to 56 Gbit/s. The air-bridge structure and a device length of 100 μm or less result in a small C ≤ 13 fF while operating with Vpp < 1 V. Particularly, the operation in low reverse voltage for a p-i-n junction, that is, −0.2 V as the minimum value in this study, works effective for the reduction of energy involving the photocurrent. This results in the total electrical energy consumption of <2 fJ/bit, which is lower than that of any waveguide EAMs.

  2. Energy-aware activity classification using wearable sensor networks

    Science.gov (United States)

    Dong, Bo; Montoye, Alexander; Moore, Rebecca; Pfeiffer, Karin; Biswas, Subir

    2013-05-01

    This paper presents implementation details, system characterization, and the performance of a wearable sensor network that was designed for human activity analysis. Specific machine learning mechanisms are implemented for recognizing a target set of activities with both out-of-body and on-body processing arrangements. Impacts of energy consumption by the on-body sensors are analyzed in terms of activity detection accuracy for out-of-body processing. Impacts of limited processing abilities for the on-body scenario are also characterized in terms of detection accuracy, by varying the background processing load in the sensor units. Impacts of varying number of sensors in terms of activity classification accuracy are also evaluated. Through a rigorous systems study, it is shown that an efficient human activity analytics system can be designed and operated even under energy and processing constraints of tiny on-body wearable sensors.

  3. Geomagnetic activity effects on plasma sheet energy conversion

    Directory of Open Access Journals (Sweden)

    M. Hamrin

    2010-10-01

    Full Text Available In this article we use three years (2001, 2002, and 2004 of Cluster plasma sheet data to investigate what happens to localized energy conversion regions (ECRs in the plasma sheet during times of high magnetospheric activity. By examining variations in the power density, E·J, where E is the electric field and J is the current density obtained by Cluster, we have studied the influence on Concentrated Load Regions (CLRs and Concentrated Generator Regions (CGRs from variations in the geomagnetic disturbance level as expressed by the Kp, the AE, and the Dst indices. We find that the ECR occurrence frequency increases during higher magnetospheric activities, and that the ECRs become stronger. This is true both for CLRs and for CGRs, and the localized energy conversion therefore concerns energy conversion in both directions between the particles and the fields in the plasma sheet. A higher geomagnetic activity hence increases the general level of energy conversion in the plasma sheet. Moreover, we have shown that CLRs live longer during magnetically disturbed times, hence converting more electromagnetic energy. The CGR lifetime, on the other hand, seems to be unaffected by the geomagnetic activity level. The evidence for increased energy conversion during geomagnetically disturbed times is most clear for Kp and for AE, but there are also some indications that energy conversion increases during large negative Dst. This is consistent with the plasma sheet magnetically mapping to the auroral zone, and therefore being more tightly coupled to auroral activities and variations in the AE and Kp indices, than to variations in the ring current region as described by the Dst index.

  4. Scintillation response of CsI(Tl) and CsI(Na) crystals on X-ray and gamma-quanta low energy excitation

    CERN Document Server

    Kudin, A M; Vydaj, Y T; Gres, V Y

    2001-01-01

    The dependence on the response (L/E) from energy (E) in the range of 5.9...60 keV has been investigated for CsI(Na) during the aging and for CsI(Tl) crystals with different activator concentrations and light collection conditions. On the contrast to data on increasing of L/E in the range of approx 15 keV (so called the response non-proportionality up to + 245), we have shown that value and sign of non-proportionality are determined by light collection conditions, mainly and scintillation material (luminescence centers concentration) in the minor. The distinct correlation is observed between non-proportionality and energy resolution in the low energy range even where is supposed the non-proportionality contribution is insignificant. The main conclusion is the response non-proportionality is not fundamental property of the scintillator. It (and energy resolution) rise from light collection conditions for the quantum with different penetration depth and scintillation long.

  5. Coherent Bremsstrahlung, Coherent Pair Production, Birefringence and Polarimetry in the 20-170 GeV energy range using aligned crystals

    CERN Document Server

    Apyan, A; Badelek, B; Ballestrero, S; Biino, C; Birol, I; Cenci, P; Connell, S H; Eichblatt, S; Fonseca, T; Freund, A; Gorini, B; Groess, R; Ispirian, K; Ketel, T; Kononets, Y V; López, A; Mangiarotti, A; Sellschop, J P Friedel; Shieh, M; Sona, P; Strakhovenko, V M; Uggerhøj, U; Uggerhøj, Erik; Van Rens, B; Velasco, M; Vilakazi, Z Z; Wessely, O; Ünel, G; Kononets, Yu V

    2008-01-01

    The processes of coherent bremsstrahlung (CB) and coherent pair production (CPP) based on aligned crystal targets have been studied in the energy range 20-170 GeV. The experimental arrangement allowed these phenomena as well as their polarization dependence to be evaluated under conditions where single-photon cross-sections could be measured. This proved very important as the theoretical description of CB and CPP is an area of active theoretical debate and development. The theoretical approach used in this paper predicts both the cross sections and polarization observables very well for the experimental conditions investigated, indicating that the understanding of CB and CPP is reliable up to energies of 170 GeV. A birefringence effect in CPP was studied and it was demonstrated this enabled new technologies for high energy photon beam optics, such as polarimeters (for both linear and circular polarization) and phase plates. We also present new results regarding the features of coherent high energy photon emis...

  6. An improved single crystal adsorption calorimeter for determining gas adsorption and reaction energies on complex model catalysts

    Science.gov (United States)

    Fischer-Wolfarth, Jan-Henrik; Hartmann, Jens; Farmer, Jason A.; Flores-Camacho, J. Manuel; Campbell, Charles T.; Schauermann, Swetlana; Freund, Hans-Joachim

    2011-02-01

    A new ultrahigh vacuum microcalorimeter for measuring heats of adsorption and adsorption-induced surface reactions on complex single crystal-based model surfaces is described. It has been specifically designed to study the interaction of gaseous molecules with well-defined model catalysts consisting of metal nanoparticles supported on single crystal surfaces or epitaxial thin oxide films grown on single crystals. The detection principle is based on the previously described measurement of the temperature rise upon adsorption of gaseous molecules by use of a pyroelectric polymer ribbon, which is brought into mechanical/thermal contact with the back side of the thin single crystal. The instrument includes (i) a preparation chamber providing the required equipment to prepare supported model catalysts involving well-defined nanoparticles on clean single crystal surfaces and to characterize them using surface analysis techniques and in situ reflectivity measurements and (ii) the adsorption/reaction chamber containing a molecular beam, a pyroelectric heat detector, and calibration tools for determining the absolute reactant fluxes and adsorption heats. The molecular beam is produced by a differentially pumped source based on a multichannel array capable of providing variable fluxes of both high and low vapor pressure gaseous molecules in the range of 0.005-1.5 × 1015 molecules cm-2 s-1 and is modulated by means of the computer-controlled chopper with the shortest pulse length of 150 ms. The calorimetric measurements of adsorption and reaction heats can be performed in a broad temperature range from 100 to 300 K. A novel vibrational isolation method for the pyroelectric detector is introduced for the reduction of acoustic noise. The detector shows a pulse-to-pulse standard deviation ≤15 nJ when heat pulses in the range of 190-3600 nJ are applied to the sample surface with a chopped laser. Particularly for CO adsorption on Pt(111), the energy input of 15 nJ (or 120 nJ cm

  7. Crystal structure of the high-energy-density material guanylurea dipicrylamide

    Directory of Open Access Journals (Sweden)

    Raik Deblitz

    2014-08-01

    Full Text Available The title compound, 1-carbamoylguanidinium bis(2,4,6-trinitrophenylamide [H2NC(=ONHC(NH22]+[N{C6H2(NO23-2,4,6}2]− (= guanylurea dipicrylamide, was prepared as dark-red block-like crystals in 70% yield by salt-metathesis reaction between guanylurea sulfate and sodium dipicrylamide. In the solid state, the new compound builds up an array of mutually linked guanylurea cations and dipicrylamide anions. The crystal packing is dominated by an extensive network of N—H...O hydrogen bonds, resulting in a high density of 1.795 Mg m−3, which makes the title compound a potential secondary explosive.

  8. Crystal structure of the high-energy-density material guanylurea dipicryl-amide.

    Science.gov (United States)

    Deblitz, Raik; Hrib, Cristian G; Hilfert, Liane; Edelmann, Frank T

    2014-08-01

    The title compound, 1-carbamoylguanidinium bis-(2,4,6-tri-nitro-phen-yl)amide [H2NC(=O)NHC(NH2)2](+)[N{C6H2(NO2)3-2,4,6}2](-) (= guanylurea dipicryl-amide), was prepared as dark-red block-like crystals in 70% yield by salt-metathesis reaction between guanylurea sulfate and sodium dipicryl-amide. In the solid state, the new compound builds up an array of mutually linked guanylurea cations and dipicryl-amide anions. The crystal packing is dominated by an extensive network of N-H⋯O hydrogen bonds, resulting in a high density of 1.795 Mg m(-3), which makes the title compound a potential secondary explosive.

  9. TRADING ACTIVITY AND PRICES IN ENERGY FUTURES MARKET

    Directory of Open Access Journals (Sweden)

    Aysegul Ates

    2016-04-01

    Full Text Available This paper aims to examine trading activity and the relationship between futures trading activity by trader type and energy price movements in three energy futures markets –natural gas, crude oil and heating oil. We find that the level of net positions of speculators are positively related to future returns and in contrast net positions of hedgers are negatively related to futures price changes in all three markets. The changes in net positions are relatively more informative compare to the level of net positions in predicting price changes in related markets.

  10. Activation Energy of Polycrystalline Silicon Thin Film Transistor

    Directory of Open Access Journals (Sweden)

    B.P. Tyagi

    2011-01-01

    Full Text Available The activation energy of a poly-Si thin film transistor is observed to be influenced by the grain size, trap state density and the inversion layer thickness. The present study aims to investigate these parameters theoretically so as to explore optimum conditions for the working of a polycrystalline silicon thin film transistor. Our computations have revealed that the activation energy decreases with the increase of gate bias for all values of grain size, trap states density and the inversion layer thickness. These findings are compared with the experimental results.

  11. Systemic staging for urate crystal deposits with dual-energy CT and ultrasound in patients with suspected gout.

    Science.gov (United States)

    Huppertz, Alexander; Hermann, Kay-Geert A; Diekhoff, Torsten; Wagner, Moritz; Hamm, Bernd; Schmidt, Wolfgang A

    2014-06-01

    Objective of the study is to compare the diagnostic accuracy for detecting monosodium urate crystal deposits between dual-energy CT (DECT) and ultrasound (US). Sixty consecutive patients (49 men, mean age 62 years) with clinically suspected gout were included in this case-control study. DECT and US of feet, knees, hands and elbows were performed in all patients. Polarisation microscopy of synovial fluid or a score incorporating serum uric acid level, first MTP joint involvement, gender, previous patient-reported arthritis attack, cardiovascular diseases, joint redness and onset within 1 day was used as standard of reference. Standard of reference classified 39 patients as gout positive. Sixteen patients had gout and a concomitant rheumatic disease. Sensitivities for diagnosis of gout disease were 84.6 % (33/39) for DECT and 100 % (39/39) for US. Specificities were 85.7 % (18/21) for DECT and 76.2 % (16/21) for US. Positive and negative predictive values were 91.7 % (33/36) and 75.0 % (18/24) for DECT, 88.6 % (39/44) and 100 % (16/16) for US, respectively. Urate crystals were detected most frequently in MTP1 joints (DECT 20/78, US 58/78), any other toe joints (DECT 25/78, US 62/78) and knees (DECT 41/78, US 31/78). The volumetry of DECT computed a mean urate crystal deposit load of 2.1 cm(3) (SD 9.6 cm(3)). A mean effective dose of ≤0.5 mSv was estimated. DECT is more specific for the diagnosis of gout than US. However, it fails to detect small urate crystal deposits. It might be particularly useful for patients with ambivalent findings, concomitant rheumatic diseases and with non-conclusive joint aspiration.

  12. Optical characterization of femtosecond laser induced active channel waveguides in lithium fluoride crystals

    Energy Technology Data Exchange (ETDEWEB)

    Chiamenti, I.; Kalinowski, H. J., E-mail: hjkalin@utfpr.edu.br [Federal University of Technology–Paraná, Photonics Laboratory, 80230-901 Curitiba (Brazil); Bonfigli, F.; Montereali, R. M. [ENEA C.R. Frascati, Photonics Micro and Nanostructures Laboratory, V. E. Fermi, 45, 00044 Frascati (RM) (Italy); Gomes, A. S. L. [Universidade Federal de Pernambuco, Department of Physics, 50740-560 Recife (Brazil); Michelotti, F. [Universitá degli Studi di Roma “La Sapienza,” Dipartimento di Scienze di Base e Applicate per l' Ingegneria, Via A. Scarpa, 16, 00161, Rome (Italy)

    2014-01-14

    We successfully realized broad-band light-emitting color center waveguides buried in LiF crystals by using femtosecond laser pulses. The characterization of the waveguides was performed by optical microscopy, photoluminescence spectra, loss measurements and near-field profiling. The experimental results show that the direct-writing fabrication process induces low-index contrast active channel waveguides: their wavelength-dependent refractive index changes, estimated from 10{sup −3} to 10{sup −4} depending on the writing conditions, allow supporting few modes at visible and near-infrared wavelengths.

  13. Optical characterization of femtosecond laser induced active channel waveguides in lithium fluoride crystals

    Science.gov (United States)

    Chiamenti, I.; Bonfigli, F.; Gomes, A. S. L.; Michelotti, F.; Montereali, R. M.; Kalinowski, H. J.

    2014-01-01

    We successfully realized broad-band light-emitting color center waveguides buried in LiF crystals by using femtosecond laser pulses. The characterization of the waveguides was performed by optical microscopy, photoluminescence spectra, loss measurements and near-field profiling. The experimental results show that the direct-writing fabrication process induces low-index contrast active channel waveguides: their wavelength-dependent refractive index changes, estimated from 10-3 to 10-4 depending on the writing conditions, allow supporting few modes at visible and near-infrared wavelengths.

  14. Generalized thermoelastic wave band gaps in phononic crystals without energy dissipation

    Science.gov (United States)

    Wu, Ying; Yu, Kaiping; Li, Xiao; Zhou, Haotian

    2016-01-01

    We present a theoretical investigation of the thermoelastic wave propagation in the phononic crystals in the context of Green-Nagdhi theory by taking thermoelastic coupling into account. The thermal field is assumed to be steady. Thermoelastic wave band structures of 3D and 2D are derived by using the plane wave expansion method. For the 2D problem, the anti-plane shear mode is not affected by the temperature difference. Thermoelastic wave bands of the in-plane x-y mode are calculated for lead/silicone rubber, aluminium/silicone rubber, and aurum/silicone rubber phononic crystals. The new findings in the numerical results indicate that the thermoelastic wave bands are composed of the pure elastic wave bands and the thermal wave bands, and that the thermal wave bands can serve as the low boundary of the first band gap when the filling ratio is low. In addition, for the lead/silicone rubber phononic crystals the effects of lattice type (square, rectangle, regular triangle, and hexagon) and inclusion shape (circle, oval, and square) on the normalized thermoelastic bandwidth and the upper/lower gap boundaries are analysed and discussed. It is concluded that their effects on the thermoelastic wave band structure are remarkable.

  15. Investigation of active slip systems in high purity single crystal niobium

    Science.gov (United States)

    Baars, Derek

    The superconducting radio-frequency (SRF) community uses high purity niobium to manufacture SRF cavities for a variety of accelerator applications. Cavities are either made from large-grain sheets cut directly from the ingot and formed, or the ingot microstructure is broken down to form polycrystalline sheets or tubes. Reducing the number of costly electron beam welds to assemble the cavities is also desired. A greater understanding of the active slip systems and their relation to subsequent dislocation substructure would be of use in all these areas, to better understand how large grain niobium deforms and to develop more accurate computational models that will aid in the design and use of more cost-effective forming methods. Studies of slip in high-purity niobium suggest that temperature, material purity, and crystal orientation affect which slip systems are active during deformation, though have not examined the somewhat lesser purity niobium used for SRF cavities. As a step toward these goals, two sets of SRF-purity single crystal niobium samples were deformed to 40% strain in tension at room temperature. The first set was cut and welded back together. The second set consisted of deliberately orientated samples that resolved shear stress onto desired slip systems to evaluate different combinations of slip. Determining likely active slip systems was complex, though the evidence suggests that {112} slip may be dominant at yield at room temperature as suggested by theory, though {110} slip could not be ruled out.

  16. Assessment of physical activity, energy expenditure and energy intakes of young men practicing aerobic sports.

    Science.gov (United States)

    Wierniuk, Alicja; Włodarek, Dariusz

    2014-01-01

    Adequate nutrition and energy intake play key rule during the training period and recovery time. The assessment of athlete's energetic needs should be calculated individually, based on personal energy expenditure and Sense Wear PRO3 Armband (SWA) mobile monitor is a useful tool to achieve this goal. However, there is still few studies conducted with use of this monitor. To assess individual energy needs of athletes by use of SWA and to determine whether their energy intake fulfils the body's energy expenditure. Subjects were 15 male students attending Military University of Technology in Warsaw, aged 19-24 years, practicing aerobic. The average body mass was 80.7 ± 7.7 kg and average height was 186.9 ± 5.2 cm, (BMI 23.09 ± 1.85 kg/m2). Assessment of physical activity and energy expenditure (TEE) was established using SWA, which was placed on the back side of dominant hand and worn continuously for 48 hours (during the training and non-training day). The presented results are the average values of these 2 days. Assessment of athletes' physical activity level was established by use of metabolic equivalent of task (MET) and number of steps (NS). Estimation of energy intake was based on three-day dietary recalls (two weekdays and one day of the weekend), evaluated using the Polish Software 'Energia' package. The average TEE of examined athletes was 3877 ± 508 kcal/day and almost half of this energy was spend on physical activity (1898 ± 634 kcal/day). The number of steps was on average 19498 ± 5407 and average MET was 2.05 ± 2.09. The average daily energy intake was 2727 ± 576 kcal. Athletes consumed inadequate amount of energy in comparison to their energy expenditure. Examined group did not have an adequate knowledge about their energy requirement, which shows the need of nutritional consulting and education among these athletes. athletes, aerobic sports, energy expenditure, energy intake.

  17. Adsorption of Crystal Violet on Activated Carbon Prepared from Coal Flotation Concentrate

    Science.gov (United States)

    Aydogmus, Ramazan; Depci, Tolga; Sarikaya, Musa; Riza Kul, Ali; Onal, Yunus

    2016-10-01

    The objective of this study is firstly to investigate the floatability properties of Zilan- Van coal after microwave irradiation and secondly to produce activated carbon from flotation concentrate in order to remove Crystal Violet (CV) from waste water. The flotation experiments showed that microwave heating at 0.9 kW power level for 60 sec exposure time enhanced the hydrophobicity and increased the flotation yield. The activated carbon with remarkable surface area (696 m2/g) was produced from the flotation concentrate and used to adsorb CV from aqueous solution in a batch reactor at different temperature. The adsorption properties of CV onto the activated carbon are discussed in terms of the adsorption isotherms (Langmuir and Freundlich) and found that the experimental results best fitted by the Langmuir model.

  18. A study of the active thermal control for the high energy detector on the HXMT

    Institute of Scientific and Technical Information of China (English)

    ZHANG Yi-Fei; KANG Shi-Xiu; SONG Li-Ming; Li Yan-Guo; WU Bo-Bing; ZHANG Yong-Jie; DONG Yong-Wei; SUN Jian-Chao; ZHAO Dong-Hua; XING Wen; CHAI Jun-Ying

    2011-01-01

    A thermal control system (TCS) based on the resistance heating method is designed for the High Energy Detector (HED) on the Hard X-ray Modulation Telescope (HXMT). The ground-based experiments of the active thermal control for the HED with the TCS are performed in the ambient temperature range from -15 to 20 ℃ by utilizing the pulse width to monitor the interior temperature of a NaI(Tl) crystal. Experimental results show that the NaI(Tl) crystal's interior temperature is from 17.4 to 21.7 ℃ when the temperature of the PMT shell is controlled within (20±3) ℃ with the TCS in the interesting temperature range, and the energy resolution of the HED is maintained at 16.2% @122 keV, only a little worse than that of 16.0% obtained at 20 ℃. The average power consumption of the TCS for the HED with a low-emissivity shell is about 4.3 W, which is consistent with the simulation.

  19. Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models

    Science.gov (United States)

    Hirvonen, Petri; Ervasti, Mikko M.; Fan, Zheyong; Jalalvand, Morteza; Seymour, Matthew; Vaez Allaei, S. Mehdi; Provatas, Nikolas; Harju, Ari; Elder, Ken R.; Ala-Nissila, Tapio

    2016-07-01

    We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further used to study their mechanical, thermal, or electronic properties. By fitting to quantum-mechanical density functional theory (DFT) calculations, we show that the PFC approach is able to predict realistic formation energies and defect structures of grain boundaries. We provide an in-depth comparison of the formation energies between PFC, DFT, and molecular dynamics (MD) calculations. The DFT and MD calculations are initialized using atomic configurations extracted from PFC ground states. Finally, we use the PFC approach to explicitly construct large realistic polycrystalline samples and characterize their properties using MD relaxation to demonstrate their quality.

  20. Energy flux pattern of inverse Goos-Hanchen shift in photonic crystals with negative index of refraction

    CERN Document Server

    Hu, Jinbing; Chen, Jiabi; Jiang, Qiang; Wang, Yan; Zhuang, Songlin

    2015-01-01

    The energy flux patterns of inverse Goos-Hanchen (GH) shift around the interface between air and negatively refractive photonic crystal (NRPhC) with different surface terminations is investigated. Results show that NRPhC exhibits inverse GH shift in TM and TE polarization, and the localization and pattern of energy flux differ in TM and TE polarizations and are strongly affected by surface termination. This is different to the condition of negative permittivity materials (i.e., metal), which only presents inverse GH shift in TM polarization. In the case of TE polarization, the energy flux pattern exhibits the flux of backward wave whose localization changes from the surface to inside of NRPhC with the variation of surface termination. In the case of TM polarization, the energy flux pattern is always confined within the surface of NRPhC, whereas its pattern changes from the flux of backward wave to vortices at the surface of NRPhC, which is different to the energy flux of TM polarization of metal. By properly ...

  1. Study on Spectral Overlap Model for Energy Transfer between J-Mult iplets in Rare Earth-Doped Crystals

    Institute of Scientific and Technical Information of China (English)

    王殿元; 夏上达; 尹民

    2003-01-01

    Based on the experimental data of KY3F10∶Tm3+ reported by Diaf, Kushida′s spectral overlap model (SOM) of energy transfer between J-multiplets was studied. Firstly, with the help of the Inokuti-Hirayama and Yokota-Tanimoto models, the luminescence decay curve of 3H4 of Tm3+ ion was fitted, and the fitted values of corresponding interaction parameters CDA of energy transfer and CDD of energy migration were obtained. Secondly, by compared with Kushida′s SOM in which the relevant Judd-Ofelt approximative transition rates are known, the average overlap integrals of SDD and SDA were obtained. For SDD, how to treat the contribution of the electronic-dipole (ED) crystal field transition forbidden by C4v site symmetry in the calculation of SDD was discussed. For SDA we suggested that, by including the contribution of the phonon sidebands in the analysis of oscillator strength of transition, Kushida′s SOM of ED-ED resonant energy transfer rate can be extended to non-resonant phonon-assisted D-A energy transfer. The strengths and widths of phonon sidebands in this example were discussed, and the results were reasonably good.

  2. Antimicrobial activity and second harmonic studies on organic non-centrosymmetric pure and doped ninhydrin single crystals

    Science.gov (United States)

    Prasanyaa, T.; Jayaramakrishnan, V.; Haris, M.

    2013-03-01

    In this paper, we report the successful growth of pure, Cu2+ ions and Cd2+ ions doped on ninhydrin single crystals by slow solvent evaporation technique. The presence of Cu2+ and Cd2+ ions in the specimen of ninhydrin single crystal has been determined by atomic absorption spectroscopy. The powder X-ray diffraction analysis was done to calculate the lattice parameters of the pure and doped crystals. The percentage of transmittance of the crystal was recorded using the UV-Vis Spectrophotometer. Thermal behaviors of the grown crystals have been examined by the thermal gravimetric/differential thermal analysis. The hardness of the grown crystals was assessed and the results show the minor variation in the hardness value for the pure and doped ninhydrin samples. The value of the work hardening coefficient n was found to be 2.0, 1.0 and 1.06 for pure, copper and cadmium doped ninhydrin crystals respectively. The second harmonic generation efficiency of Cd2+ and Cu2+ doped ninhydrin is 8.3 and 6.3 times greater than well known nonlinear crystal of potassium dihydrogen phosphate respectively. The antibacterial and antifungal activities of the title compound were performed by disk diffusion method against the standard bacteria Escherichia coli, Xanthomonas oryzae and against the fungus Aspergillis niger and Aspergillus flavus.

  3. On the determination of the crystal-vapor surface free energy, and why a Gaussian expression can be accurate for a system far from Gaussian

    Science.gov (United States)

    Modak, Viraj P.; Wyslouzil, Barbara E.; Singer, Sherwin J.

    2016-08-01

    The crystal-vapor surface free energy γ is an important physical parameter governing physical processes, such as wetting and adhesion. We explore exact and approximate routes to calculate γ based on cleaving an intact crystal into non-interacting sub-systems with crystal-vapor interfaces. We do this by turning off the interactions, ΔV, between the sub-systems. Using the soft-core scheme for turning off ΔV, we find that the free energy varies smoothly with the coupling parameter λ, and a single thermodynamic integration yields the exact γ. We generate another exact method, and a cumulant expansion for γ by expressing the surface free energy in terms of an average of e-βΔV in the intact crystal. The second cumulant, or Gaussian approximation for γ is surprisingly accurate in most situations, even though we find that the underlying probability distribution for ΔV is clearly not Gaussian. We account for this fact by developing a non-Gaussian theory for γ and find that the difference between the non-Gaussian and Gaussian expressions for γ consist of terms that are negligible in many situations. Exact and approximate methods are applied to the (111) surface of a Lennard-Jones crystal and are also tested for more complex molecular solids, the surface of octane and nonadecane. Alkane surfaces were chosen for study because their crystal-vapor surface free energy has been of particular interest for understanding surface freezing in these systems.

  4. Energy activity guide : simple steps to reduce your household energy use

    Energy Technology Data Exchange (ETDEWEB)

    Byckalo-Khan, F.; Wallace, C.L. (ed.)

    2003-07-01

    This guide presents 13 practical activities that can help households reduce energy consumption in order to create a more sustainable lifestyle and to help meet Canada's Kyoto commitment to reduce greenhouse gas emissions. Most energy sources create pollution that harms both human health and the Earth. The burning of fossil fuels creates greenhouse gas emissions that contribute to climate change, smog, pollution and adverse health effects. This guide offers suggestions on how households can reduce the impact on the environment while saving money. Some of the initiatives include lowering the thermostat, replacing incandescent light bulbs with compact fluorescent light bulbs, turning off appliances when not in use, weatherising building envelopes, using a clothes line to dry clothes instead of a dryer, laundering clothes with cold water, and proper maintenance of heating equipment. An energy use chart is included with this guide to help track activities and to estimate how much time and money is required by each activity. refs., figs.

  5. On the complex structure of the optical spectra of a tetragonal calomel single crystal in a wide energy range

    Energy Technology Data Exchange (ETDEWEB)

    Sobolev, V. V., E-mail: sobolev@uni.udm.ru [Udmurt State University (Russian Federation); Sobolev, V. Val. [Izhevsk State Technical University (Russian Federation); Anisimov, D. V. [Udmurt State University (Russian Federation)

    2016-01-15

    The spectral complex of optical functions of the calomel Hg{sub 2}Cl{sub 2} single crystal is determined in the range 0–20 eV at 300 K in unpolarized light. The spectra of the imaginary part of the permittivity ε{sub 2}(E), the bulk–Imε{sup –1} and the surface–Im(1 + ε){sup –1} electron energy losses are decomposed into elementary bands. Their main parameters, including energies and oscillator strengths of the transition bands are determined. Calculations are performed on the basis of the experimental reflectance spectrum of the crystal cleavage. Computer programs based on Kramers–Kronig relations, analytical formulas, and the advanced parameterfree method of combined Argand diagrams are used. The main features of the spectral set of optical functions and the parameters of expansion band components ε{sub 2}(E),–Imε{sup –1}, and–Im(1 + ε){sup –1} are determined.

  6. Mechanism and activation energy of magnetic skyrmion annihilation obtained from minimum energy path calculations

    Science.gov (United States)

    Lobanov, Igor S.; Jónsson, Hannes; Uzdin, Valery M.

    2016-11-01

    The mechanism and activation energy for the annihilation of a magnetic skyrmion is studied by finding the minimum energy path for the transition in a system described by a Heisenberg-type Hamiltonian extended to include dipole-dipole, Dzyaloshinskii-Moriya, and anisotropy interactions so as to represent a Co monolayer on a Pt(111) surface. The annihilation mechanism involves isotropic shrinking of the skyrmion and slow increase of the energy until the transition state is reached after which the energy drops abruptly as the ferromagnetic final state forms. The maximum energy along the minimum energy path, which gives an estimate of the activation energy within the harmonic approximation of transition state theory, is found to be in excellent agreement with direct Langevin dynamics simulations at relatively high temperature carried out by Rohart et al. [Phys. Rev. B 93, 214412 (2016), 10.1103/PhysRevB.93.214412]. The dipole-dipole interaction, the computationally most demanding term in the Hamiltonian, is found to be important but its effect on the stability of the skyrmion and shape of the transition path can be mimicked accurately by reducing the anisotropy constant in the Hamiltonian.

  7. Commission for Energy regulation (CRE) - Activity report June 2007

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2007-07-01

    CRE is the French commission for energy regulation. CRE's remit is to assist in ensuring the proper operation of the electricity and natural gas markets for the benefit of the end-user. In particular, CRE ensures that the conditions of access to electricity and natural gas transmission and distribution systems do not hinder the development of competition. It monitors, for the electricity and natural gas sectors, all transactions made between suppliers, traders and producers, all transactions made on the organised markets and cross-border trading. It ensures that suppliers, traders and producers propose offers that are consistent with their financial and technical constraints. It monitors the implementation of and compliance with regulations giving consumers the right to choose their supplier in a competitive market, and allowing new suppliers to enter the market. This document is the 2007 activity report of CRE. Content: A - Towards a single European energy market: Birth of a single European energy market (Origins of Europe of Energy, Emergence of a European energy policy); Main European Community guiding lines (European governance as regards energy, Guiding principles for the internal energy market); European Community activities (European Commission reports, Electricity and gas Regional Initiatives); Organisation and coordination of European regulators (Joint organisation of European regulators, CRE's relations with European Community institutions); CRE's European activities (Regional integration of gas markets, Regional integration of electricity markets, Operation of the European interconnected electricity grid and security of supply, CRE's other European activities); B - CRE action at national level: Grids/networks and infrastructures (General information, Electricity grids, Regulation of gas networks and infrastructures); Markets (Changes in the regulatory and legislative contexts of electricity and natural gas markets, Electricity markets

  8. Energy expenditure and habitual physical activities in adolescent sprint athletes.

    Science.gov (United States)

    Aerenhouts, Dirk; Zinzen, Evert; Clarys, Peter

    2011-01-01

    This study aimed to assess total energy expenditure (TEE) and specific habitual physical activities in adolescent sprint athletes. Two methods used to estimate TEE, an activity diary (AD) and SenseWear armband (SWA), were compared. Sixteen athletes (6 girls, 10 boys, mean age 16.5 ± 1.6 yr) simultaneously wore a SWA and completed an AD and food diary during one week. Basal energy expenditure as given by the SWA when taken off was corrected for the appropriate MET value using the AD. TEE as estimated by the AD and SWA was comparable (3196 ± 590 kcal and 3012 ± 518 kcal, p = 0.113) without day-to-day variations in TEE and energy expended in activities of high intensity. Daily energy intake (2569 ± 508 kcal) did not match TEE according to both the AD and SWA (respectively p < 0.001 and p = 0.007). Athletes were in a supine position for a longer time on weekend days than on week days and slept longer on Sundays. Athletes reported a longer time of high-intensive physical activities in the AD than registered by the SWA on 4 out of 7 days. In addition to specific sprint activities on 3 to 7 days per week, 11 out of 16 athletes actively commuted to school where they participated in sports once or twice per week. The AD and the SWA are comparable in the estimation of TEE, which appears realistic and sustainable. The SWA offers an appropriate and objective method in the assessment of TEE, sleeping and resting in adolescent athletes on the condition that detailed information is given for the times the armband is not worn. The AD offers activity specific information but relies on the motivation, compliance and subjectivity of the individual, especially considering high-intensive intermittent training. Key pointsThe activity diary and Sensewear armband provide comparable estimates of TEE in adolescent sprint athletes.A high inter-individual variation was observed in time spent in high-intensity physical activities, advocating an individual based assessment when coaching

  9. Solar Energy Education. Industrial arts: student activities. Field test edition

    Energy Technology Data Exchange (ETDEWEB)

    1981-02-01

    In this teaching manual several activities are presented to introduce students to information on solar energy through classroom instruction. Wind power is also included. Instructions for constructing demonstration models for passive solar systems, photovoltaic cells, solar collectors and water heaters, and a bicycle wheel wind turbine are provided. (BCS)

  10. Electrodeposited Magnesium Nanoparticles Linking Particle Size to Activation Energy

    Directory of Open Access Journals (Sweden)

    Chaoqi Shen

    2016-12-01

    Full Text Available The kinetics of hydrogen absorption/desorption can be improved by decreasing particle size down to a few nanometres. However, the associated evolution of activation energy remains unclear. In an attempt to clarify such an evolution with respect to particle size, we electrochemically deposited Mg nanoparticles on a catalytic nickel and noncatalytic titanium substrate. At a short deposition time of 1 h, magnesium particles with a size of 68 ± 11 nm could be formed on the nickel substrate, whereas longer deposition times led to much larger particles of 421 ± 70 nm. Evaluation of the hydrogen desorption properties of the deposited magnesium nanoparticles confirmed the effectiveness of the nickel substrate in facilitating the recombination of hydrogen, but also a significant decrease in activation energy from 56.1 to 37.8 kJ·mol−1 H2 as particle size decreased from 421 ± 70 to 68 ± 11 nm. Hence, the activation energy was found to be intrinsically linked to magnesium particle size. Such a reduction in activation energy was associated with the decrease of path lengths for hydrogen diffusion at the desorbing MgH2/Mg interface. Further reduction in particle size to a few nanometres to remove any barrier for hydrogen diffusion would then leave the single nucleation and growth of the magnesium phase as the only remaining rate-limiting step, assuming that the magnesium surface can effectively catalyse the dissociation/recombination of hydrogen.

  11. Crystal structure and optical spectra of LiLa{sub 9}(SiO{sub 4}){sub 6}O{sub 2} crystals activated with Er{sup 3+}

    Energy Technology Data Exchange (ETDEWEB)

    Bettinelli, Marco [Dipartimento Scientifico e Tecnologico, University of Verona and INSTM, UdR Verona, Ca Vignal, Strada Le Grazie 15, 37134 Verona (Italy)], E-mail: marco.bettinelli@univr.it; Speghini, Adolfo [Dipartimento di Scienze, Tecnologie e Mercati della Vite e de Vino, University of Verona and INSTM, Villa Lebrecht, San Floriano, 37029 Verona (Italy); Falcomer, Daniele [Dipartimento Scientifico e Tecnologico, University of Verona and INSTM, UdR Verona, Ca Vignal, Strada Le Grazie 15, 37134 Verona (Italy); Cavalli, Enrico; Calestani, Gianluca [Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Universita di Parma, Viale G. P. Usberti 17/a, 43100 Parma (Italy); Quintanilla, Marta; Cantelar, Eugenio; Cusso, Fernando [Departamento de Fisica de los Materiales, Facultad de Ciencias, Universidad Autonoma de Madrid, Madrid 28049 (Spain)

    2008-05-15

    LiLa{sub 9}(SiO{sub 4}){sub 6}O{sub 2} (LLS) crystals activated with Er{sup 3+} have been grown by the flux growth method. Their apatite structure has been characterized by single-crystal X-ray diffraction. The absorption and emission spectra have been measured in the visible and NIR regions. They are affected by a significant inhomogeneous broadening making these crystals interesting active media for tunable solid-state laser operation.

  12. Calculation of the Slip System Activity in Deformed Zinc Single Crystals Using Digital 3-D Image Correlation Data

    Energy Technology Data Exchange (ETDEWEB)

    Florando, J; Rhee, M; Arsenlis, A; LeBlanc, M; Lassila, D

    2006-02-21

    A 3-D image correlation system, which measures the full-field displacements in 3 dimensions, has been used to experimentally determine the full deformation gradient matrix for two zinc single crystals. Based on the image correlation data, the slip system activity for the two crystals has been calculated. The results of the calculation show that for one crystal, only the primary slip system is active, which is consistent with traditional theory. The other crystal however, shows appreciable deformation on slip systems other than the primary. An analysis has been conducted which confirms the experimental observation that these other slip system deform in such a manner that the net result is slip which is approximately one third the magnitude and directly orthogonal to the primary system.

  13. Crystal structure of an avian influenza polymerase PA[subscript N] reveals an endonuclease active site

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Puwei; Bartlam, Mark; Lou, Zhiyong; Chen, Shoudeng; Zhou, Jie; He, Xiaojing; Lv, Zongyang; Ge, Ruowen; Li, Xuemei; Deng, Tao; Fodor, Ervin; Rao, Zihe; Liu, Yingfang; (NU Sinapore); (Nankai); (Oxford); (Chinese Aca. Sci.); (Tsinghua)

    2009-11-10

    The heterotrimeric influenza virus polymerase, containing the PA, PB1 and PB2 proteins, catalyses viral RNA replication and transcription in the nucleus of infected cells. PB1 holds the polymerase active site and reportedly harbours endonuclease activity, whereas PB2 is responsible for cap binding. The PA amino terminus is understood to be the major functional part of the PA protein and has been implicated in several roles, including endonuclease and protease activities as well as viral RNA/complementary RNA promoter binding. Here we report the 2.2 angstrom (A) crystal structure of the N-terminal 197 residues of PA, termed PA(N), from an avian influenza H5N1 virus. The PA(N) structure has an alpha/beta architecture and reveals a bound magnesium ion coordinated by a motif similar to the (P)DX(N)(D/E)XK motif characteristic of many endonucleases. Structural comparisons and mutagenesis analysis of the motif identified in PA(N) provide further evidence that PA(N) holds an endonuclease active site. Furthermore, functional analysis with in vivo ribonucleoprotein reconstitution and direct in vitro endonuclease assays strongly suggest that PA(N) holds the endonuclease active site and has critical roles in endonuclease activity of the influenza virus polymerase, rather than PB1. The high conservation of this endonuclease active site among influenza strains indicates that PA(N) is an important target for the design of new anti-influenza therapeutics.

  14. ENERGY EXPENDITURE AND HABITUAL PHYSICAL ACTIVITIES IN ADOLESCENT SPRINT ATHLETES

    Directory of Open Access Journals (Sweden)

    Dirk Aerenhouts

    2011-06-01

    Full Text Available This study aimed to assess total energy expenditure (TEE and specific habitual physical activities in adolescent sprint athletes. Two methods used to estimate TEE, an activity diary (AD and SenseWear armband (SWA, were compared. Sixteen athletes (6 girls, 10 boys, mean age 16.5 ± 1.6 yr simultaneously wore a SWA and completed an AD and food diary during one week. Basal energy expenditure as given by the SWA when taken off was corrected for the appropriate MET value using the AD. TEE as estimated by the AD and SWA was comparable (3196 ± 590 kcal and 3012 ± 518 kcal, p = 0.113 without day-to-day variations in TEE and energy expended in activities of high intensity. Daily energy intake (2569 ± 508 kcal did not match TEE according to both the AD and SWA (respectively p < 0.001 and p = 0.007. Athletes were in a supine position for a longer time on weekend days than on week days and slept longer on Sundays. Athletes reported a longer time of high-intensive physical activities in the AD than registered by the SWA on 4 out of 7 days. In addition to specific sprint activities on 3 to 7 days per week, 11 out of 16 athletes actively commuted to school where they participated in sports once or twice per week. The AD and the SWA are comparable in the estimation of TEE, which appears realistic and sustainable. The SWA offers an appropriate and objective method in the assessment of TEE, sleeping and resting in adolescent athletes on the condition that detailed information is given for the times the armband is not worn. The AD offers activity specific information but relies on the motivation, compliance and subjectivity of the individual, especially considering high-intensive intermittent training

  15. Liquid phase adsorption of Crystal violet onto activated carbons derived from male flowers of coconut tree.

    Science.gov (United States)

    Senthilkumaar, S; Kalaamani, P; Subburaam, C V

    2006-08-25

    Adsorption of Crystal violet, a basic dye onto phosphoric and sulphuric acid activated carbons (PAAC and SAAC), prepared from male flowers coconut tree has been investigated. Equilibrium data were successfully applied to study the kinetics and mechanism of adsorption of dye onto both the carbons. The kinetics of adsorption was found to be pseudo second order with regard to intraparticle diffusion. The pseudo second order is further supported by the Elovich model, which in turn intensifies the fact of chemisorption of dye onto both the carbons. Quantitative removal of dye at higher initial pH of dye solution reveals the basic nature of the Crystal violet and acidic nature of the activated carbons. Influence of temperature on the removal of dye from aqueous solution shows the feasibility of adsorption and its endothermic nature. Mass transfer studies were also carried out. The adsorption capacities of both the carbons were found to be 60.42 and 85.84 mg/g for PAAC and SAAC, respectively. Langmuir's isotherm data were used to design single-stage batch adsorption model.

  16. Study on optical gain of one-dimensional photonic crystals with active impurity

    Institute of Scientific and Technical Information of China (English)

    Zhenghua Li; Tinggen Shen; Xuehua Song; Junfeng Ma; Yong Sheng; Gang Wang

    2007-01-01

    Localized fields in the defect mode of one-dimensional photonic crystals with active impurity are studied with the help of the theory of spontaneous emission from two-level atoms embedded in photonic crystals.Numerical simulations demonstrate that the enhancement of stimulated radiation, as well as the phenomena of transmissivity larger than unity and the abnormality of group velocity close to the edges of photonic band gap, are related to the negative imaginary part of the complex effective refractive index of doped layers. This means that the complex effective refractive index has a negative imaginary part, and that the impurity state with very high quality factor and great state density will occur in the photonic forbidden band if active impurity is introduced into the defect layer properly. Therefore, the spontaneous emission can be enhanced, the amplitude of stimulated emission will be very large and it occurs most probably close to the edges of photonic band gap with the fundamental reason, the group velocity close to the edges of band gap is very small or abnormal.

  17. Spectroscopic studies, crystal structures and antimicrobial activities of a new lasalocid 1-naphthylmethyl ester

    Science.gov (United States)

    Huczyński, Adam; Paluch, Izabela; Ratajczak-Sitarz, Małgorzata; Katrusiak, Andrzej; Stefańska, Joanna; Brzezinski, Bogumil; Bartl, Franz

    2008-11-01

    A new lasalocid 1-naphthylmethyl ester (NAFA) has been synthesised and studied by X-ray, 1H NMR, 13C NMR, FT-IR, UV-vis, fluorescence as well as by PM5 semiempirical methods. The crystals of NAFA belong to the monoclinic system with the space group P21 with a = 13.4251(5) Å, b = 17.1064(7) Å, c = 18.5454(7) Å, β = 98.924(4)° and Z = 4. Two conformers of NAFA have been observed for two symmetry-independent molecules in different crystal environments. The molecular conformation of NAFA is partially stabilized by three intramolecular hydrogen bonds, in which the keto group is not involved. The FT-IR spectrum of NAFA in chloroform indicates that in this solvent the equilibrium between two structures of NAFA is realized. In one of the structures, the keto group is hydrogen bonded while in the other one this group is not involved in any hydrogen bond. The two structures of NAFA are discussed in detail. The new ester which has been additionally tested for its antimicrobial properties shows a certain activity against Gram-positive bacteria, however no activity against Gram-negative bacteria and Candida.

  18. QSPR modeling mineral crystal lattice energy by optimal descriptors of the graph of atomic orbitals

    Science.gov (United States)

    Toropova, A. P.; Toropov, A. A.; Maksudov, S. Kh.

    2006-09-01

    Models of the crystal lattice of minerals of general formula of A mC n: m, n = 1,2: A = Li, K, Na, Mg, Ca, Mn, Cu, Zn, Sr, Cd, Ba, Hg, Pb, Cs, and Rb ; C = Be, O, F, S, Cl, Br, and I; as a mathematical function of their structure have been constructed. Two elucidations of molecular structure have been used: molecular graph (vertexes are atoms, i.e., Li, Na, K, etc.) and graph of atomic orbitals, GAO (vertexes are atomic orbitals, i.e., 1s 2, 2p 5, 3d 10, etc). Statistical characteristics of the GAO-based models are better.

  19. Solid–liquid interfacial free energy of small colloidal hard-sphere crystals

    NARCIS (Netherlands)

    Cacciuto, A.; Auer, S.; Frenkel, D.

    2003-01-01

    Using free-energy calculations on small crystalline clusters, we estimate the free-energy density γSL for the solid–liquid equimolar interface of a system of hard-sphere colloids. By studying the behavior of a crystallite at coexistence, we determine the dependence of γSL on the radius of curvature

  20. Free energy and structure of dislocation cores in two-dimensional crystals

    NARCIS (Netherlands)

    Bladon, P.B.; Frenkel, D.

    2004-01-01

    The nature of the melting transition in two dimensions is critically dependent on the core energy of dislocations. In this paper, we report calculations of the core free energy and the core size of dislocations in two-dimensional solids of systems interacting via square well, hard disk, and r-12

  1. Effect of crystal habit on the dissolution behaviour of simvastatin crystals and its relationship to crystallization solvent properties.

    Science.gov (United States)

    Bukovec, P; Benkic, P; Smrkolj, M; Vrecer, F

    2016-05-01

    Simvastatin crystals, having same crystal structure but different types of habits and hence different intrinsic dissolution rate, were prepared by recrystallization from solvents selected according to their polarity index. Scanning electron microscopy, laser diffraction, image analysis, X-ray powder diffractometry, Fourier transform infrared spectroscopy and differential scanning calorimetry were used to investigate the physicochemical characteristics of the prepared crystals. The isolated crystals exhibited different crystal habits but possessed the same internal crystal structure. In this study the comparative intrinsic dissolution behaviour of the simvastatin crystals with different types of habits was studied and explained by surface energy and correlated to different solvent systems that were used for crystallization. In our work we diminished the influence of all other physical parameters that could influence the dissolution rate, e.g. particle size, specific surface area and polymorphism in order to focus the study onto the impact of crystal shape itself on the dissolution rate of simvastatin crystals. Rod shaped crystals isolated from more hydrophilic solvent mixture dissolved faster than plate-like crystals obtained from solvent mixture with lower polarity index. We correlated this fact to the different growth rate of the individual faces which resulted in different relative size of the individual crystal faces exposed to the dissolution medium as well as the chemical nature of those faces which in turn influenced the wettability and subsequent dissolution of the active pharmaceutical ingredient.

  2. Thermodynamic Derivation of the Activation Energy for Ice Nucleation

    Science.gov (United States)

    Barahona, D.

    2015-01-01

    Cirrus clouds play a key role in the radiative and hydrological balance of the upper troposphere. Their correct representation in atmospheric models requires an understanding of the microscopic processes leading to ice nucleation. A key parameter in the theoretical description of ice nucleation is the activation energy, which controls the flux of water molecules from the bulk of the liquid to the solid during the early stages of ice formation. In most studies it is estimated by direct association with the bulk properties of water, typically viscosity and self-diffusivity. As the environment in the ice-liquid interface may differ from that of the bulk, this approach may introduce bias in calculated nucleation rates. In this work a theoretical model is proposed to describe the transfer of water molecules across the ice-liquid interface. Within this framework the activation energy naturally emerges from the combination of the energy required to break hydrogen bonds in the liquid, i.e., the bulk diffusion process, and the work dissipated from the molecular rearrangement of water molecules within the ice-liquid interface. The new expression is introduced into a generalized form of classical nucleation theory. Even though no nucleation rate measurements are used to fit any of the parameters of the theory the predicted nucleation rate is in good agreement with experimental results, even at temperature as low as 190 K, where it tends to be underestimated by most models. It is shown that the activation energy has a strong dependency on temperature and a weak dependency on water activity. Such dependencies are masked by thermodynamic effects at temperatures typical of homogeneous freezing of cloud droplets; however, they may affect the formation of ice in haze aerosol particles. The new model provides an independent estimation of the activation energy and the homogeneous ice nucleation rate, and it may help to improve the interpretation of experimental results and the

  3. Crystallization kinetics in glassy GexSe100 - x

    OpenAIRE

    Goel, S.; Tripathi, S.K.; Kumar, A

    1990-01-01

    Crystallization kinetics of glassy GexSe100 - x system is studied using isothermal technique, i.e., by studying amorphous to crystalline transformation during isothermal annealing at various temperatures between glass transition and melting temperature. DC conductivity is taken a characteristic quantity to measure the extent of crystallization during crystallization process. To calculate the activation energy of crystallization and the order parameter, the data is fitted to the Avrami's equat...

  4. A Novel Energy-regenerative Active Suspension for Vehicles

    Institute of Scientific and Technical Information of China (English)

    ZHENG Xue-chun; YU Fan; ZHANG Yong-chao

    2008-01-01

    In order to regenerate electric power from the vibration excited by road unevenness, a novel energy- regenerative active suspension for vehicles was proposed with the description of its structure and its working principle with two modes switched in different operating conditions. Then, the novel active system was modeled and simulated to show the performance improvement in ride comfort in its electrical motor mode. Finally, the performance tests of the actuator prototype were carried out, which proves its capability for damping in its regenerative braking mode. The research results can provide useful guidance for the similar electrical active suspension design and development.

  5. A Study of the use of a Crystal as a `Quarter-Wave Plate' to Produce High Energy Circularly Polarized Photons

    CERN Multimedia

    Kononets, I

    2002-01-01

    %NA59 %title\\\\ \\\\We present a proposal to study the use of a crystal as a `quarter-wave plate' to produce high energy circularly polarized photons, starting from unpolarized electrons. The intention is to generate linearly polarized photons by letting electrons pass a crystalline target, where they interact coherently with the lattice nuclei. The photon polarization is subsequently turned into circular polarization after passing another crystal, which acts as a `quarter-wave plate'.

  6. Calculation of the intermediate energy activation cross section

    Energy Technology Data Exchange (ETDEWEB)

    Furihata, Shiori; Yoshizawa, Nobuaki [Mitsubishi Research Inst., Inc., Tokyo (Japan)

    1997-03-01

    We discussed the activation cross section in order to predict accurately the activation of soil around an accelerator with high energy and strong intensity beam. For the assessment of the accuracy of activation cross sections estimated by a numerical model, we compared the calculated cross section with various experimental data, for Si(p,x){sup 22}Na, Al(p,x){sup 22}Na, Fe(p,x){sup 22}Na, Si(p,x){sup 7}Be, O(p,x){sup 3}H, Al(p,x){sup 3}H and Si(p,x){sup 3}H reactions. We used three computational codes, i.e., quantum molecular dynamics (QMD) plus statistical decay model (SDM), HETC-3STEP and the semiempirical method developed by Silberberg et.al. It is observed that the codes are accurate above 1GeV, except for {sup 7}Be production. We also discussed the difference between the activation cross sections of proton- and neutron-induced reaction. For the incident energy at 40MeV, it is found that {sup 3}H production cross sections of neutron-induced reaction are ten times as large as those of proton-induced reaction. It is also observed that the choice of the activation cross sections seriously affects to the estimate of saturated radioactivity, if the maximum energy of neutron flux is below 100MeV. (author)

  7. Crystal structure of the human urokinase plasminogen activator receptor bound to an antagonist peptide

    DEFF Research Database (Denmark)

    Llinas, Paola; Le Du, Marie Hélène; Gårdsvoll, Henrik

    2005-01-01

    We report the crystal structure of a soluble form of human urokinase-type plasminogen activator receptor (uPAR/CD87), which is expressed at the invasive areas of the tumor-stromal microenvironment in many human cancers. The structure was solved at 2.7 A in association with a competitive peptide...... inhibitor of the urokinase-type plasminogen activator (uPA)-uPAR interaction. uPAR is composed of three consecutive three-finger domains organized in an almost circular manner, which generates both a deep internal cavity where the peptide binds in a helical conformation, and a large external surface...... accessible for other protein interactions (vitronectin and integrins). By this unique structural assembly, uPAR can orchestrate the fine interplay with the partners that are required to guide uPA-focalized proteolysis on the cell surface and control cell adhesion and migration....

  8. Impact of slow-light enhancement on optical propagation in active semiconductor photonic crystal waveguides

    DEFF Research Database (Denmark)

    Chen, Yaohui; de Lasson, Jakob Rosenkrantz; Gregersen, Niels

    2015-01-01

    We derive and validate a set of coupled Bloch wave equations for analyzing the reflection and transmission properties of active semiconductor photonic crystal waveguides. In such devices, slow-light propagation can be used to enhance the material gain per unit length, enabling, for example......, the realization of short optical amplifiers compatible with photonic integration. The coupled wave analysis is compared to numerical approaches based on the Fourier modal method and a frequency domain finite element technique. The presence of material gain leads to the build-up of a backscattered field, which...... is interpreted as distributed feedback effects or reflection at passive-active interfaces, depending on the approach taken. For very large material gain values, the band structure of the waveguide is perturbed, and deviations from the simple coupled Bloch wave model are found....

  9. Crystal structure of Sulfolobus acidocaldarius aspartate carbamoyltransferase in complex with its allosteric activator CTP.

    Science.gov (United States)

    De Vos, Dirk; Xu, Ying; Aerts, Tony; Van Petegem, Filip; Van Beeumen, Jozef J

    2008-07-18

    Aspartate carbamoyltransferase (ATCase) is a paradigm for allosteric regulation of enzyme activity. B-class ATCases display very similar homotropic allosteric behaviour, but differ extensively in their heterotropic patterns. The ATCase from the thermoacidophilic archaeon Sulfolobus acidocaldarius, for example, is strongly activated by its metabolic pathway's end product CTP, in contrast with Escherichia coli ATCase which is inhibited by CTP. To investigate the structural basis of this property, we have solved the crystal structure of the S. acidocaldarius enzyme in complex with CTP. Structure comparison reveals that effector binding does not induce similar large-scale conformational changes as observed for the E. coli ATCase. However, shifts in sedimentation coefficients upon binding of the bi-substrate analogue PALA show the existence of structurally distinct allosteric states. This suggests that the so-called "Nucleotide-Perturbation model" for explaining heterotropic allosteric behaviour, which is based on global conformational strain, is not a general mechanism of B-class ATCases.

  10. Mechanical response of UO{sub 2} single crystals submitted to low-energy ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Tien-Hien [Centre de Sciences Nucléaires et de Sciences de la Matière (CSNSM), Univ. Paris-Sud – CNRS/IN2P3, Université Paris-Saclay, Bâtiment 108, 91405 Orsay Cedex (France); Department of Physics, Vietnam National University of Agriculture, Trau Quy, Gia Lam, Hanoi (Viet Nam); Debelle, Aurélien, E-mail: aurelien.debelle@u-psud.fr [Centre de Sciences Nucléaires et de Sciences de la Matière (CSNSM), Univ. Paris-Sud – CNRS/IN2P3, Université Paris-Saclay, Bâtiment 108, 91405 Orsay Cedex (France); Boulle, Alexandre [Science des Procédés Céramiques et de Traitements de Surface CNRS UMR 7315, Centre Européen de la Céramique, 12 rue Atlantis, 87068 Limoges (France); Garrido, Frédérico; Thomé, Lionel [Centre de Sciences Nucléaires et de Sciences de la Matière (CSNSM), Univ. Paris-Sud – CNRS/IN2P3, Université Paris-Saclay, Bâtiment 108, 91405 Orsay Cedex (France); Demange, Valérie [Institut des Sciences Chimiques de Rennes, CNRS UMR 6226, 263 avenue du Général Leclerc, Campus de Beaulieu – Bâtiment 10B, 35042 Rennes Cedex (France)

    2015-12-15

    {111}- and {100}-oriented UO{sub 2} single crystals were irradiated with 500-keV Ce{sup 3+} ions in the 10{sup 14}–9 × 10{sup 14} cm{sup −2} fluence range. The irradiation-induced strain was monitored using high-resolution X-ray diffraction. A mechanical modelling dedicated to thin irradiated layers was applied to account for the reaction of the unirradiated part of the crystals. The elastic strain, which is confined along the surface normal of the samples, increases with ion fluence until it is dramatically relieved. This behaviour is observed for both orientations. While the measured elastic strain depends on the crystallographic direction, the strain due to irradiation defects only is found to be equal for both directions, with a maximum value of ∼0.5%. Strain relaxation takes place at the damage peak, but the in-plane lattice parameter of the irradiated layer remains unchanged and equal to that of the pristine material. Meanwhile, the strain at the damaged/pristine interface continues to increase.

  11. Crystallization-induced properties from morphology-controlled organic crystals.

    Science.gov (United States)

    Park, Chibeom; Park, Ji Eun; Choi, Hee Cheul

    2014-08-19

    During the past two decades, many materials chemists have focused on the development of organic molecules that can serve as the basis of cost-effective and flexible electronic, optical, and energy conversion devices. Among the potential candidate molecules, metal-free or metal-containing conjugated organic molecules offer high-order electronic conjugation levels that can directly support fast charge carrier transport, rapid optoelectric responses, and reliable exciton manipulation. Early studies of these molecules focused on the design and synthesis of organic unit molecules that exhibit active electrical and optical properties when produced in the form of thin film devices. Since then, researchers have worked to enhance the properties upon crystallization of the unit molecules as single crystals provide higher carrier mobilities and exciton recombination yields. Most recently, researchers have conducted in-depth studies to understand how crystallization induces property changes, especially those that depend on specific crystal surfaces. The different properties that depend on the crystal facets have been of particular interest. Most unit molecules have anisotropic structures, and therefore produce crystals with several unique crystal facets with dissimilar molecular arrangements. These structural differences would also lead to diverse electrical conductance, optical absorption/emission, and even chemical interaction properties depending on the crystal facet investigated. To study the effects of crystallization and crystal facet-dependent property changes, researchers must grow or synthesize crystals of highly conjugated molecules that have both a variety of morphologies and high crystallinity. Morphologically well-defined organic crystals, that form structures such as wires, rods, disks, and cubes, provide objects that researchers can use to evaluate these material properties. Such structures typically occur as single crystals with well-developed facets with

  12. Probing low-energy hyperbolic polaritons in van der Waals crystals with an electron microscope

    KAUST Repository

    Govyadinov, Alexander A.

    2017-07-14

    Van der Waals materials exhibit intriguing structural, electronic, and photonic properties. Electron energy loss spectroscopy within scanning transmission electron microscopy allows for nanoscale mapping of such properties. However, its detection is typically limited to energy losses in the eV range-too large for probing low-energy excitations such as phonons or mid-infrared plasmons. Here, we adapt a conventional instrument to probe energy loss down to 100 meV, and map phononic states in hexagonal boron nitride, a representative van der Waals material. The boron nitride spectra depend on the flake thickness and on the distance of the electron beam to the flake edges. To explain these observations, we developed a classical response theory that describes the interaction of fast electrons with (anisotropic) van der Waals slabs, revealing that the electron energy loss is dominated by excitation of hyperbolic phonon polaritons, and not of bulk phonons as often reported. Thus, our work is of fundamental importance for interpreting future low-energy loss spectra of van der Waals materials.Here the authors adapt a STEM-EELS system to probe energy loss down to 100 meV, and apply it to map phononic states in hexagonal boron nitride, revealing that the electron loss is dominated by hyperbolic phonon polaritons.

  13. STAT3 Activities and Energy Metabolism: Dangerous Liaisons

    Energy Technology Data Exchange (ETDEWEB)

    Camporeale, Annalisa, E-mail: annalisa.camporeale@unito.it [Molecular Biotechnology Center and Department of Molecular Biotechnology and Life Sciences, University of Turin, Via Nizza 52, Turin 10126 (Italy); Demaria, Marco [Buck Institute for Research on Aging, 8001 Redwood Blvd, Novato, CA 94945 (United States); Monteleone, Emanuele [Molecular Biotechnology Center and Department of Molecular Biotechnology and Life Sciences, University of Turin, Via Nizza 52, Turin 10126 (Italy); Giorgi, Carlotta [Department of Experimental and Diagnostic Medicine, Section of General Pathology, Laboratory for Technologies of Advances Therapies (LTTA), University of Ferrara, Via Fossato di Mortara 70, Ferrara 44121 (Italy); Wieckowski, Mariusz R. [Nencki Institute of Experimental Biology, Department of Biochemistry, Pasteur Str. 3, Warsaw 02-093 (Poland); Pinton, Paolo [Department of Experimental and Diagnostic Medicine, Section of General Pathology, Laboratory for Technologies of Advances Therapies (LTTA), University of Ferrara, Via Fossato di Mortara 70, Ferrara 44121 (Italy); Poli, Valeria, E-mail: annalisa.camporeale@unito.it [Molecular Biotechnology Center and Department of Molecular Biotechnology and Life Sciences, University of Turin, Via Nizza 52, Turin 10126 (Italy)

    2014-07-31

    STAT3 mediates cytokine and growth factor receptor signalling, becoming transcriptionally active upon tyrosine 705 phosphorylation (Y-P). Constitutively Y-P STAT3 is observed in many tumors that become addicted to its activity, and STAT3 transcriptional activation is required for tumor transformation downstream of several oncogenes. We have recently demonstrated that constitutively active STAT3 drives a metabolic switch towards aerobic glycolysis through the transcriptional induction of Hif-1α and the down-regulation of mitochondrial activity, in both MEF cells expressing constitutively active STAT3 (Stat3{sup C/C}) and STAT3-addicted tumor cells. This novel metabolic function is likely involved in mediating pre-oncogenic features in the primary Stat3{sup C/C} MEFs such as resistance to apoptosis and senescence and rapid proliferation. Moreover, it strongly contributes to the ability of primary Stat3{sup C/C} MEFs to undergo malignant transformation upon spontaneous immortalization, a feature that may explain the well known causative link between STAT3 constitutive activity and tumor transformation under chronic inflammatory conditions. Taken together with the recently uncovered role of STAT3 in regulating energy metabolism from within the mitochondrion when phosphorylated on Ser 727, these data place STAT3 at the center of a hub regulating energy metabolism under different conditions, in most cases promoting cell survival, proliferation and malignant transformation even though with distinct mechanisms.

  14. [Sedentary lifestyle: physical activity duration versus percentage of energy expenditure].

    Science.gov (United States)

    Cabrera de León, Antonio; Rodríguez-Pérez, María del C; Rodríguez-Benjumeda, Luis M; Anía-Lafuente, Basilio; Brito-Díaz, Buenaventura; Muros de Fuentes, Mercedes; Almeida-González, Delia; Batista-Medina, Marta; Aguirre-Jaime, Armando

    2007-03-01

    To compare different definitions of a sedentary lifestyle and to determine which is the most appropriate for demonstrating its relationship with the metabolic syndrome and other cardiovascular risk factors. A cross-sectional study of 5814 individuals was carried out. Comparisons were made between two definitions of a sedentary lifestyle: one based on active energy expenditure being less than 10% of total energy expenditure, and the other, on performing less than 25-30 minutes of physical activity per day. Reported levels of physical activity, anthropometric measurements, and biochemical markers of cardiovascular risk were recorded. The associations between a sedentary lifestyle and metabolic syndrome and other risk factors were adjusted for gender, age and tobacco use. The prevalence of a sedentary lifestyle was higher in women (70%) than in men (45-60%, according to the definition used). The definitions based on physical activity duration and on energy expenditure were equally useful: there were direct associations between a sedentary lifestyle and metabolic syndrome, body mass index, abdominal and pelvic circumferences, systolic blood pressure, heart rate, apolipoprotein B, and triglycerides, and inverse associations with high-density lipoprotein cholesterol and paraoxonase activity, which demonstrated the greatest percentage difference between sedentary and active individuals. An incidental finding was that both definitions of a sedentary lifestyle were more strongly associated with the metabolic syndrome as defined by International Diabetes Federation criteria than by Adult Treatment Panel III criteria. Given that it is relatively easy to determine whether a patient performs less than 25 minutes of physical activity per day, use of this definition of a sedentary lifestyle is recommended for clinical practice. The serum paraoxonase activity level could provide a useful marker for studying sedentary lifestyles.

  15. AHEAD: Integrated Activities in the High Energy Astrophysics Domain

    Science.gov (United States)

    Piro, Luigi; Natalucci, Lorenzo; Ahead Consortium

    2015-09-01

    AHEAD (Integrated Activities in the High Energy Astrophysics Domain) is a forthcoming project approved in the framework of the European Horizon 2020 program (Research Infrastructures for High Energy Astrophysics). The overall objective of AHEAD is to integrate national efforts in high-energy Astrophysics and to promote the domain at the European level, to keep its community at the cutting edge of science and technology and ensure that space observatories for high-energy astrophysics, with particular regard to Athena, are at the state of the art. AHEAD will integrate key research infrastructures for on-ground test and calibration of space-based sensors and electronics and promote their coordinated use. In parallel, the best facilities for data analysis of high-energy astrophysical observatories will be made available to the European community. The technological development will focus on the improvement of selected critical technologies, background modeling, cross calibration, and feasibility studies of space-based instrumentation for the benefit of future high energy missions like Athena, and the best exploitation of existing observatories. AHEAD will support the community via grants for collaborative studies, dissemination of results, and promotion of workshops. A strong public outreach package will ensure that the domain is well publicized at national, European and International level. Networking, joint research activities and access to infrastructures as devised in AHEAD, will serve to establish strong connections between institutes and industry to create the basis for a more rapid advancement of high-energy astrophysical science, space oriented instrumentation and cutting-edge sensor technology in Europe. This enables the development of new technologies and the associated growth of the European technology market with a dedicated technology innovation package, as well as the creation of a new generation of researchers.

  16. Effects of activation energy and activation volume on the temperature-dependent viscosity of water

    Science.gov (United States)

    Kwang-Hua, Chu Rainer

    2016-08-01

    Water transport in a leaf is vulnerable to viscosity-induced changes. Recent research has suggested that these changes may be partially due to variation at the molecular scale, e.g., regulations via aquaporins, that induce reductions in leaf hydraulic conductance. What are the quantitative as well as qualitative changes in temperature-dependent viscosity due to the role of aquaporins in tuning activation energy and activation volume? Using the transition-state approach as well as the boundary perturbation method, we investigate temperature-dependent viscosity tuned by activation energy and activation volume. To validate our approach, we compare our numerical results with previous temperature-dependent viscosity measurements. The rather good fit between our calculations and measurements confirms our present approach. We have obtained critical parameters for the temperature-dependent (shear) viscosity of water that might be relevant to the increasing and reducing of leaf hydraulic conductance. These parameters are sensitive to temperature, activation energy, and activation volume. Once the activation energy increases, the (shear) viscosity of water increases. Our results also show that as the activation volume increases (say, 10-23m3 ), the (shear) viscosity of water decreases significantly and the latter induces the enhancing of leaf hydraulic conductance. Within the room-temperature regime, a small increase in the activation energy will increase the water viscosity or reduce the leaf hydraulic conductance. Our approach and results can be applied to diverse plant or leaf attributes.

  17. Socio-economic Impacts—Offshore Activities/Energy

    DEFF Research Database (Denmark)

    Halsnæs, Kirsten; Drews, Martin; Clausen, Niels-Erik

    2016-01-01

    concern wind storms and extreme wave heights, whereas on land coastal installations and transportation may also be adversely affected by flooding. Future renewable energy potentials in the North Sea are also susceptible to climate change. Whereas the hydropower potential is expected to increase......The energy sector has a strong presence in the North Sea and in the surrounding coastal areas. Commercial extraction of offshore oil and gas and related activities (exploration, transportation and distribution; pipelines; oil refining and processing) constitutes the single most important economic...

  18. Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing.

    Science.gov (United States)

    Panini, Piyush; Venugopala, K N; Odhav, Bharti; Chopra, Deepak

    2014-08-01

    A new polymorph belonging to the tetrahydropyrimidinium class of compounds, namely 6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-2-(3-(trifluoromethylthio)phenylamino)-3,6-dihydropyrimidin-1-ium chloride, and a hydrate of 2-(3-bromophenylamino)-6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-3,6-dihydropyrimidin-1-ium chloride, have been isolated and characterized using single-crystal X-ray diffraction (XRD). A detailed comprehensive analysis of the crystal packing in terms of the associated intermolecular interactions and a quantification of their interaction energies have been performed for both forms of the two different organic salts (A and B) using X-ray crystallography and computational methods such as density functional theory (DFT) quantum mechanical calculations, PIXEL lattice-energy calculations (with decomposition of total lattice energy into the Coulombic, polarization, dispersion and repulsion contribution), the calculation of the Madelung constant (the EUGEN method), Hirshfeld and two-dimensional fingerprint plots. The presence of ionic [N-H](+)···Cl(-) and [C-H](+)···Cl(-) hydrogen bonds mainly stabilizes the crystal packing in both forms A and B, while in the case of B·H2O [N-H](+)···O(water) and O(water)-H···Cl(-) hydrogen bonds along with [N-H](+)···Cl(-) and [C-H](+)···Cl(-) provide stability to the crystal packing. The lattice-energy calculations from both PIXEL and EUGEN methods revealed that in the case of A, form (I) (monoclinic) is more stable whereas for B it is the anhydrous form that is more stable. The analysis of the `Madelung mode' of crystal packing of two forms of A and B and its hydrates suggest that differences exist in the position of the charged ions/atoms in the organic solid state. The R/E (distance-energy) plots for all the crystal structures show that the molecular pairs in their crystal packing are connected with either highly stabilizing (due to the presence of organic R(+) and Cl(-)) or highly

  19. Picosecond nonradiative processes in neodymium-doped crystals and glasses: mechansim for the energy gap law

    Energy Technology Data Exchange (ETDEWEB)

    Bibeau, C.; Payne, S.A.

    1997-09-29

    We present measurements of the 4G7/2 emission lifetime for 26 Nd-doped materials. A model of nonradiative decay based on dipole-dipole energy transfer is developed and found to be supported by our data.

  20. Towards an understanding of the molecular mechanism of solvation of drug molecules: a thermodynamic approach by crystal lattice energy, sublimation, and solubility exemplified by paracetamol, acetanilide, and phenacetin.

    Science.gov (United States)

    Perlovich, German L; Volkova, Tatyana V; Bauer-Brandl, Annette

    2006-10-01

    Temperature dependencies of saturated vapor pressure for the monoclinic modification of paracetamol (acetaminophen), acetanilide, and phenacetin (acetophenetidin) were measured and thermodynamic functions of sublimation calculated (paracetamol: DeltaGsub298=60.0 kJ/mol; DeltaHsub298=117.9+/-0.7 kJ/mol; DeltaSsub298=190+/-2 J/mol.K; acetanilide: DeltaGsub298=40.5 kJ/mol; DeltaHsub298=99.8+/-0.8 kJ/mol; DeltaSsub298=197+/-2 J/mol.K; phenacetin: DeltaGsub298=52.3 kJ/mol; DeltaHsub298=121.8+/-0.7 kJ/mol; DeltaSsub298=226+/-2 J/mol.K). Analysis of packing energies based on geometry optimization of molecules in the crystal lattices using diffraction data and the program Dmol3 was carried out. Parameters analyzed were: (a) energetic contribution of van der Waals forces and hydrogen bonding to the total packing energy; (b) contributions of fragments of the molecules to the packing energy. The fraction of hydrogen bond energy in the packing energy increases as: phenacetin (17.5%)Enthalpies of evaporation were estimated from enthalpies of sublimation and fusion. Activity coefficients of the drugs in n-octanol were calculated from cryoscopic data and by estimation of dilution enthalpy obtained from solubility and calorimetric experiments (for infinite dissolution). Solubility temperature dependencies in n-octanol and n-hexane were measured. The thermodynamic functions of solubility and solvation processes were deduced. Specific and nonspecific solvation terms were distinguished using the transfer from the "inert" n-hexane to the other solvents. The transfer of the molecules from water to n-octanol is enthalpy driven for paracetamol; for acetanilide and phenacetin, entropy driven.

  1. A decoupled energy stable scheme for a hydrodynamic phase-field model of mixtures of nematic liquid crystals and viscous fluids

    Science.gov (United States)

    Zhao, Jia; Yang, Xiaofeng; Shen, Jie; Wang, Qi

    2016-01-01

    We develop a linear, first-order, decoupled, energy-stable scheme for a binary hydrodynamic phase field model of mixtures of nematic liquid crystals and viscous fluids that satisfies an energy dissipation law. We show that the semi-discrete scheme in time satisfies an analogous, semi-discrete energy-dissipation law for any time-step and is therefore unconditionally stable. We then discretize the spatial operators in the scheme by a finite-difference method and implement the fully discrete scheme in a simplified version using CUDA on GPUs in 3 dimensions in space and time. Two numerical examples for rupture of nematic liquid crystal filaments immersed in a viscous fluid matrix are given, illustrating the effectiveness of this new scheme in resolving complex interfacial phenomena in free surface flows of nematic liquid crystals.

  2. Observation of high deflection efficiency and narrow energy loss distributions for 450 GeV protons channeled in a bent silicon crystal

    Science.gov (United States)

    Møller, S. P.; Worm, T.; Clément, M.; Doble, N.; Elsener, K.; Gatignon, L.; Grafström, P.; Uggerhøj, E.; Hage-Ali, M.; Siffert, P.

    1994-03-01

    A 450 GeV proton beam has been deflected by various angles from 1 to 11 mrad using planar channeling in a (111) silicon crystal which was mechanically bent to achieve the desired beam deflection. High deflection efficiencies of up to 50% have been measured, in good agreement with present theoretical estimates. It is shown that bent crystals are also a unique tool for measurements of energy loss and straggling of channeled particles, without any influence from random particles: Selecting protons which are deflected by increasing angles corresponds to decreasing the transverse energy at the crystal entrance. With this technique energy loss and straggling was measured for protons channeled in the wide and narrow (111) planes in silicon for the first time.

  3. Energy Squeeze of Ultrashort Light Pulse by Kerr Nonlinear Photonic Crystals

    Institute of Scientific and Technical Information of China (English)

    LIU Ye; ZHOU Fei; ZHANG Dao-Zhong; LI Zhi-Yuan

    2009-01-01

    Self-phase modulation can efficiently shape the spectrum of an optical pulse propagating along an optical material with Kerr nonlinearity. In this work we show that a one-dimensional Kerr nonlinear photonic crystal can impose anomalous spectrum modulation to a high-power ultrashort light pulse. The spectrum component at the photonic band gap edge can be one order of magnitude enhanced in addition to the ordinary spectrum broadening due to self-phase modulation. The enhancement is strictly pinned at the band gap edge by changing the sample length, the intensity or central wavelength of the incident pulse. The phenomenon is attributed to band gap induced enhancement of light-matter interaction.

  4. The Crystal Structure of Yeast Protein Disulfide Isomerase Suggests Cooperativity Between Its Active Sites

    Energy Technology Data Exchange (ETDEWEB)

    Tian,G.; Xiang, S.; Noiva, R.; Lennarz, W.; Schindelin, H.

    2006-01-01

    Protein disulfide isomerase plays a key role in catalyzing the folding of secretory proteins. It features two catalytically inactive thioredoxin domains inserted between two catalytically active thioredoxin domains and an acidic C-terminal tail. The crystal structure of yeast PDI reveals that the four thioredoxin domains are arranged in the shape of a twisted 'U' with the active sites facing each other across the long sides of the 'U.' The inside surface of the 'U' is enriched in hydrophobic residues, thereby facilitating interactions with misfolded proteins. The domain arrangement, active site location, and surface features strikingly resemble the Escherichia coli DsbC and DsbG protein disulfide isomerases. Biochemical studies demonstrate that all domains of PDI, including the C-terminal tail, are required for full catalytic activity. The structure defines a framework for rationalizing the differences between the two active sites and their respective roles in catalyzing the formation and rearrangement of disulfide bonds.

  5. Synthesis, Evaluation of Antioxidant Activity and Crystal Structure of 2,4-Dimethylbenzoylhydrazones

    Directory of Open Access Journals (Sweden)

    Ejaz Hussain

    2013-09-01

    Full Text Available 2,4-Dimethylbenzoylhydrazones 1–30 were synthesized by condensation reactions of 2,4-dimethylbenzoylhydrazide with various aromatic aldehydes and characterized. The assigned structures of compounds 10, 15 and 22 were further supported by single-crystal X-ray diffraction data. The synthesized compounds were evaluated for their in vitro DPPH radical scavenging activity. They exerted varying degree of scavenging activity toward DPPH radical with IC50 values between 25.6–190 µM. Compounds 1, 4, 2, 3, 7, and 6 have IC50 values of 25.6, 28.1, 29.3, 29.8, 30.0 and 30.1 µM respectively, showing better activity than an n-propyl gallate standard (IC50 value = 30.30 µM. For super oxide anion scavenging activity compounds 1, 2 and 3 with IC50 values of 98.3, 102.6, and 105.6, respectively, also showed better activity than the n-propyl gallate standard (IC50 value = 106.34 µM.

  6. Detection and characterization of crystal suspensions using single-source dual-energy computed tomography: a phantom model of crystal arthropathies.

    Science.gov (United States)

    Diekhoff, Torsten; Kiefer, Tobias; Stroux, Andrea; Pilhofer, Irid; Juran, Ralf; Mews, Jürgen; Blobel, Jörg; Tsuyuki, Masaharu; Ackermann, Beate; Hamm, Bernd; Hermann, Kay-Geert A

    2015-04-01

    The aim of this study was to perform phantom measurements to prove the feasibility of single-source dual-energy computed tomography (DECT) of the extremities using a volume scan mode. In addition, we, for the first time, wanted to determine which concentrations of monosodium urate (MSU) in gout and calcium pyrophosphate (CP) in pseudogout are needed to detect or distinguish these soft tissue depositions with DECT. We created a hand-shaped plastic phantom assembled with a descending order of concentrations of MSU (6.25%-50%) and CP (1.56%-50%) with similar attenuation in conventional computed tomographic (CT) images. Dual-energy imaging was done on a standard 320-row CT scanner with acquisition of 2 volumes: one at 80 and the other at 135 kV. Using linear regression analysis, dual-energy gradients were calculated for MSU and CP. Thereafter, we selected a specific region of interest on the dual-energy graph to color-code MSU and CP on the images. Three blinded readers scored 10 scans of the randomly equipped phantom, corresponding to 60 samples, to determine the sensitivity and specificity of this technique. Receiver operating characteristics analysis was done to determine the diagnostic power. We found a dual-energy gradient for MSU of 1.020 ± 0.006 and for CP of 0.673 ± 0.001. Assessment of the randomized phantom scans indicates reliable detection of MSU at concentrations of 12.5 % or higher and that of CP at 6.25 % or higher, corresponding to deposits with mean Hounsfield unit values of 59.8 for MSU and 101.1 for CP. The sensitivity for MSU ranged from 83.3% to 97.3% at 15/90 mA (135/80 kV) and from 86.7% to 97.3% at 100/570 mA. Specificity was 96.7% to 100% in 15/90 mA and 100% in 100/570 mA of scans. However, there was inferior sensitivity for CP owing to lower concentrations. In the receiver operating characteristics analysis, the area under the curve for MSU ranged from 0.867 to 0.947 at 15/90 mA and from 0.867 to 0.919 at 100/570 mA and that for CP from 0

  7. Carboxy-terminal extension effects on crystal formation and insecticidal properties of colorado potato beetle-active Bacillus thuringiensis d-endotoxins

    NARCIS (Netherlands)

    Naimov, S.; Martens-Uzunova, E.S.; Weemen, W.M.J.; Dukiandjiev, S.; Minkov, I.; Maagd, de R.A.

    2006-01-01

    Many Bacillus thuringiensis crystal proteins, particularly those active against lepidopteran insects, have carboxy-terminal extensions that mediate bipyramidal crystal formation. These crystals are only soluble at high (>10.0) pH in reducing conditions such as generally found in the lepidopteran

  8. New Acetylenic Amine Derivatives of 5,8-Quinolinediones: Synthesis, Crystal Structure and Antiproliferative Activity

    Directory of Open Access Journals (Sweden)

    Monika Kadela-Tomanek

    2017-01-01

    Full Text Available Acetylenic amine derivatives of the 5,8-quinolinedione were synthesized and characterized by the 1H and 13C NMR, IR spectroscopy and MS spectra. Additionally, the 6- and 7-substituted allylamine-5,8-quinolinediones were synthesized for comparison purposes. The crystal structure was determined for the 6-chloro-7-propargylamine-5,8-quinolinedione and 7-chloro-6-propargylamine-5,8-quinolinedione. Additionally, the IR spectral analysis supplemented by the density functional theory (DFT calculations were carried out. It was found that different positions of the propargylamine side chain had a distinct influence on crystal structure, formation of H-bonds and the carbonyl stretching IR bands. Correlation between the frequency separation Δν of the carbonyl IR bands and the position of the 6- and 7-substituents was found. The 7-substituted derivatives exhibited a higher frequency separation Δν. The observed correlation could provide an opportunity to use the IR spectroscopy to study substitution reactions. Cytotoxic activities against three human cancer cell lines for the 5,8-quinolinedione derivatives with different amine substituents, i.e., propargylamine, N-methylpropargylamine, 1,1-dimethylpropargylamine, allylamine and propylamine were also analysed with respect to their molecular structure.

  9. Crystal structure of the caseinolytic protease gene regulator, a transcriptional activator in actinomycetes.

    Science.gov (United States)

    Russo, Santina; Schweitzer, Jens-Eric; Polen, Tino; Bott, Michael; Pohl, Ehmke

    2009-02-20

    Human pathogens of the genera Corynebacterium and Mycobacterium possess the transcriptional activator ClgR (clp gene regulator) which in Corynebacterium glutamicum has been shown to regulate the expression of the ClpCP protease genes. ClgR specifically binds to pseudo-palindromic operator regions upstream of clpC and clpP1P2. Here, we present the first crystal structure of a ClgR protein from C. glutamicum. The structure was determined from two different crystal forms to resolutions of 1.75 and 2.05 A, respectively. ClgR folds into a five-helix bundle with a helix-turn-helix motif typical for DNA-binding proteins. Upon dimerization the two DNA-recognition helices are arranged opposite to each other at the protein surface in a distance of approximately 30 A, which suggests that they bind into two adjacent major grooves of B-DNA in an anti-parallel manner. A binding pocket is situated at a strategic position in the dimer interface and could possess a regulatory role altering the positions of the DNA-binding helices.

  10. Synthesis, crystal, and biological activity of a novel carbene silver(I) complex with imidazole derivative

    Energy Technology Data Exchange (ETDEWEB)

    Jiu-Fu, Lu, E-mail: jiufulu@163.com; Hong-Guang, Ge; Juan, Shi [Chemical Engineering College, Shaanxi University of Technology (China)

    2015-12-15

    Reaction of 2-(1-methyl-1,2-dihydroimidazol-3-yl)acetonitrile tetrafluoroborate with silver oxide in dichloromethane readily yields [Ag(DIM){sub 2}]BF{sub 4}, where DIM is 2-(1-methyl-1, 2-dihydroimidazol-3-yl)acetonitrile, representing a carbene organic ligand. The title compound was characterized by elemental analysis, IR, MS and single crystal X-ray diffraction. The crystal is of monoclinic system, space group C2/c with a = 14.010(18), b = 8.303(11), c = 14.936(20) Å, β = 93.910(4)°, V = 1639(4) Å{sup 3}, Z = 4, D{sub x} = 1.771 g/cm{sup 3}, F (000) = 864, µ(MoK{sub α}) = 1.278 mm{sup –1}. The final R{sup 1} = 0.0711 and wR{sup 2} = 0.1903 for reflections with I > 2σ(I). In addition, the preliminary biological test showed that the title compound had anti-fungus yeast activity.

  11. Crystallization of the glycogen-binding domain of the AMP-activated protein kinase β subunit and preliminary X-ray analysis

    Energy Technology Data Exchange (ETDEWEB)

    Polekhina, Galina, E-mail: gpolekhina@svi.edu.au; Feil, Susanne C.; Gupta, Abhilasha [St Vincent’s Institute of Medical Research, 9 Princes Street, Fitzroy, Victoria 3065 (Australia); O’Donnell, Paul [Department of Biochemistry and Molecular Biology, The University of Melbourne, Parkville 3010 (Australia); Stapleton, David; Parker, Michael W. [St Vincent’s Institute of Medical Research, 9 Princes Street, Fitzroy, Victoria 3065 (Australia)

    2005-01-01

    The glycogen-binding domain of the AMP-activated kinase β subunit has been crystallized in the presence of β-cyclodextrin. The structure has been determined by single isomorphous replacement and threefold averaging using in-house X-ray data collected from selenomethionine-substituted protein. AMP-activated protein kinase (AMPK) is an intracellular energy sensor that regulates metabolism in response to energy demand and supply by adjusting the ATP-generating and ATP-consuming pathways. AMPK potentially plays a critical role in diabetes and obesity as it is known to be activated by metforin and rosiglitazone, drugs used for the treatment of type II diabetes. AMPK is a heterotrimer composed of a catalytic α subunit and two regulatory subunits, β and γ. Mutations in the γ subunit are known to cause glycogen accumulation, leading to cardiac arrhythmias. Recently, a functional glycogen-binding domain (GBD) has been identified in the β subunit. Here, the crystallization of GBD in the presence of β-cyclodextrin is reported together with preliminary X-ray data analysis allowing the determination of the structure by single isomorphous replacement and threefold averaging using in-house X-ray data collected from a selenomethionine-substituted protein.

  12. Mechanical Control of ATP Synthase Function: Activation Energy Difference between Tight and Loose Binding Sites

    KAUST Repository

    Beke-Somfai, Tamás

    2010-01-26

    Despite exhaustive chemical and crystal structure studies, the mechanistic details of how FoF1-ATP synthase can convert mechanical energy to chemical, producing ATP, are still not fully understood. On the basis of quantum mechanical calculations using a recent highresolution X-ray structure, we conclude that formation of the P-O bond may be achieved through a transition state (TS) with a planar PO3 - ion. Surprisingly, there is a more than 40 kJ/mol difference between barrier heights of the loose and tight binding sites of the enzyme. This indicates that even a relatively small change in active site conformation, induced by the γ-subunit rotation, may effectively block the back reaction in βTP and, thus, promote ATP. © 2009 American Chemical Society.

  13. On the analysis of activation energy of PS 35000 in various solvents

    Science.gov (United States)

    Padmanaban, R.; Venkatramanan, K.

    2015-08-01

    Polymer is a macromolecule, composed of many repeated subunits. Polystyrene is a polymer of styrene. Polystyrene has very low impact strength. Polystyrene generally leads to lower tensile strength, crystal grades being stiff and brittle. It is used to construct clamshell packs, cookie trays, cups, forks, spoons, cushioning materials for packaging, disposable medical devices, egg cartons, fast food containers, lids, lunch boxes, meat trays and also used in civil construction (concrete form-work or weight reduction on foundations). In the present study an attempt has been made to compute the viscosity of Polystyrene (PS 35000) in toluene and benzene in different concentrations (0.5%, 1.0%, 1.5%, 2.0% & 2.5%) at different temperatures (303 K, 308 K, 313 K & 318 K). From these experimental data the activation energy is calculated and the effect of solvent is analysed.

  14. Crystallization and preliminary crystallographic studies of an active-site mutant hydantoin racemase from Sinorhizobium meliloti CECT4114

    Energy Technology Data Exchange (ETDEWEB)

    Martínez-Rodríguez, Sergio [Department of Cellular and Molecular Interactions, Vrije Universiteit Brussel, 1050 Brussels (Belgium); Ultrastructure Laboratory, Vrije Universiteit Brussel, 1050 Brussels (Belgium); González-Ramírez, Luis Antonio [Laboratorio de Estudios Cristalográficos, IACT (CSIC-U. Granada), P. T. Ciencias de la Salud, Granada 18100 (Spain); Clemente-Jiménez, Josefa María; Rodríguez-Vico, Felipe; Las Heras-Vázquez, Francisco Javier [Departamento de Química Física, Bioquímica y Química Inorgánica, Área de Bioquímica y Biología Molecular, Edf. CITE I, Universidad de Almería (Spain); Gavira, Jose Antonio, E-mail: jgavira@ugr.es; García-Ruiz, Juan Ma. [Laboratorio de Estudios Cristalográficos, IACT (CSIC-U. Granada), P. T. Ciencias de la Salud, Granada 18100 (Spain); Department of Cellular and Molecular Interactions, Vrije Universiteit Brussel, 1050 Brussels (Belgium)

    2008-01-01

    Crystals of an active-site mutated hydantoin racemase from S. meliloti have been obtained in the presence and absence of d,l-5-isopropyl-hydantoin and characterized by X-ray diffraction. A recombinant active-site mutant of hydantoin racemase (C76A) from Sinorhizobium meliloti CECT 4114 (SmeHyuA) has been crystallized in the presence and absence of the substrate d,l-5-isopropyl hydantoin. Crystals of the SmeHyuA mutant suitable for data collection and structure determination were grown using the counter-diffusion method. X-ray data were collected to resolutions of 2.17 and 1.85 Å for the free and bound enzymes, respectively. Both crystals belong to space group R3 and contain two molecules of SmeHyuA per asymmetric unit. The crystals of the free and complexed SmeHyuA have unit-cell parameters a = b = 85.43, c = 152.37 Å and a = b = 85.69, c = 154.38 Å, crystal volumes per protein weight (V{sub M}) of 1.94 and 1.98 Å{sup 3} Da{sup −1} and solvent contents of 36.7 and 37.9%, respectively.

  15. Crystallization and preliminary X-ray diffraction analysis of full-length and proteolytically activated pyruvate oxidase from Escherichia coli

    Energy Technology Data Exchange (ETDEWEB)

    Weidner, Annett; Neumann, Piotr; Wille, Georg; Stubbs, Milton T.; Tittmann, Kai, E-mail: kai.tittmann@biochemtech.uni-halle.de [Martin-Luther-Universität Halle-Wittenberg, Naturwissenschaftliche Fakultät I, Institut für Biochemie und Biotechnologie, Kurt-Mothes-Strasse 3, D-06120 Halle (Germany)

    2008-03-01

    The peripheral membrane flavoprotein pyruvate oxidase from E. coli has been crystallized in the full-length form and as a proteolytically activated truncation variant lacking the last 23 amino acids at the C-terminus. The thiamine diphosphate- and flavin-dependent peripheral membrane enzyme pyruvate oxidase from Escherichia coli (EcPOX) has been crystallized in the full-length form and as a proteolytically activated C-terminal truncation variant which lacks the last 23 amino acids (Δ23 EcPOX). Crystals were grown by the hanging-drop vapour-diffusion method using either protamine sulfate (full-length EcPOX) or 2-methyl-2,4-pentanediol (Δ23 EcPOX) as precipitants. Native data sets were collected at a X-ray home source to a resolution of 2.9 Å. The two forms of EcPOX crystallize in different space groups. Whereas full-length EcPOX crystallizes in the tetragonal space group P4{sub 3}2{sub 1}2 with two monomers per asymmetric unit, the crystals of Δ23 EcPOX belong to the orthorhombic space group P2{sub 1}2{sub 1}2{sub 1} and contain 12 monomers per asymmetric unit.

  16. Multiscale Crystal Plasticity Modeling Considering Nucleation of Dislocations Based on Thermal Activation Process on Ultrafine-grained Aluminum

    Science.gov (United States)

    Aoyagi, Y.

    2017-05-01

    In this study, a crystal plasticity model expressing the behavior of the dislocation source and the mobile dislocations is proposed by considering a thermal activation process of dislocations. In order to predict the variation of critical resolved shear stress due to grain boundaries, mobile dislocations, or dislocation sources, information on these crystal defects is introduced into a hardening law of crystal plasticity. The crystal orientation and shape of ultrafine-grained (UFG) aluminum produced by accumulative roll bonding processes are measured by electron backscatter diffraction (EBSD). Mechanical properties of the UFG aluminum are estimated using tensile test and indentation test. Results obtained by EBSD are introduced into a computational model. Finite element simulation for polycrystal of aluminum investigates the effect of microstructure on mechanical properties of UFG aluminum.

  17. Crystal field energy levels, spin-Hamiltonian parameters and local structures for the Cr3+ and Mn4+ centers in La3Ga5SiO14 crystals

    Science.gov (United States)

    Mei, Yang; Chen, Bo-Wei; Zheng, Wen-Chen; Li, Bang-Xing

    2017-02-01

    The crystal field energy levels (obtained from optical spectra) together with the spin-Hamiltonian parameters g//, g⊥ and D (obtained from EPR spectra) for 3d3 ions Cr3+ and Mn4+ at the trigonal octahedral Ga3+ sites in La3Ga5SiO14 crystals are computed from the complete diagonalization (of energy matrix) method based on the two-spin-orbit-parameter model. The model takes into account the contributions due to the spin-orbit parameter of central dn ion (in the traditional crystal field theory) and that of ligand ions via covalence effect. The calculated results are in rational accord with the experimental values. The calculations also imply that the covalence of (MnO6)8- center in La3Ga5SiO14 crystals is stronger than that of (CrO6)9- center, and the impurity-induced local lattice relaxation for (MnO6)8- center is larger than that for (CrO6)9- cluster because of the larger size and charge mismatch for Mn4+ replacing Ga3+ in La3Ga5SiO14 crystals.

  18. Protein Crystallization

    Science.gov (United States)

    Chernov, Alexander A.

    2005-01-01

    Nucleation, growth and perfection of protein crystals will be overviewed along with crystal mechanical properties. The knowledge is based on experiments using optical and force crystals behave similar to inorganic crystals, though with a difference in orders of magnitude in growing parameters. For example, the low incorporation rate of large biomolecules requires up to 100 times larger supersaturation to grow protein, rather than inorganic crystals. Nucleation is often poorly reproducible, partly because of turbulence accompanying the mixing of precipitant with protein solution. Light scattering reveals fluctuations of molecular cluster size, its growth, surface energies and increased clustering as protein ages. Growth most often occurs layer-by-layer resulting in faceted crystals. New molecular layer on crystal face is terminated by a step where molecular incorporation occurs. Quantitative data on the incorporation rate will be discussed. Rounded crystals with molecularly disordered interfaces will be explained. Defects in crystals compromise the x-ray diffraction resolution crucially needed to find the 3D atomic structure of biomolecules. The defects are immobile so that birth defects stay forever. All lattice defects known for inorganics are revealed in protein crystals. Contribution of molecular conformations to lattice disorder is important, but not studied. This contribution may be enhanced by stress field from other defects. Homologous impurities (e.g., dimers, acetylated molecules) are trapped more willingly by a growing crystal than foreign protein impurities. The trapped impurities induce internal stress eliminated in crystals exceeding a critical size (part of mni for ferritin, lysozyme). Lesser impurities are trapped from stagnant, as compared to the flowing, solution. Freezing may induce much more defects unless quickly amorphysizing intracrystalline water.

  19. Green laser crystallization of GeSi thin films and dopant activation

    NARCIS (Netherlands)

    Rangarajan, Balaji; Brunets, Ihor; Oesterlin, Peter

    2011-01-01

    Laser-crystallization of amorphous $Ge_{0.85}Si_{0.15}$ films is studied, using green laser scanning and preformed topography to steer the crystallization. Large crystals (8x2 $\\mu m^2$) are formed with location-controlled grain boundaries. The obtained films were characterized using Scanning Electr

  20. Definition of apparent activation energy on DTG curves

    Directory of Open Access Journals (Sweden)

    A. K. Serikbayeva

    2016-07-01

    Full Text Available The article gives the results of sulphidation oxidized copper ores and tailings with sulfur. Defined by the apparent activation energy in the conditions of heating the mixture of substances interacting with a constant speed by differential thermogravimetry (DTG. It was established that the sulfiding may occur in a kinetic mode , since the interaction is charged, in the presence of liquid and gaseous sulfur , i.e. transport of sulfur to the surface of the mineral is not a limiting process.

  1. Definition of apparent activation energy on DTG curves

    OpenAIRE

    Serikbayeva, A. K.; Zhumashev, K.; N. Sh. Janaliyeva; M. Rakhimberdina

    2016-01-01

    The article gives the results of sulphidation oxidized copper ores and tailings with sulfur. Defined by the apparent activation energy in the conditions of heating the mixture of substances interacting with a constant speed by differential thermogravimetry (DTG). It was established that the sulfiding may occur in a kinetic mode , since the interaction is charged, in the presence of liquid and gaseous sulfur , i.e. transport of sulfur to the surface of the mineral is not a limiting process.

  2. Passive and Active Vibration Control of Renewable Energy Structures

    OpenAIRE

    Zhang, Zili

    2015-01-01

    The present thesis deals with fundamental researches on passive and active vibration control of renewable energy structures, and provides useful models for practical applications. Effective and robust vibration control methods have been explored for mitigating the lightly damped edgewise blade vibration and lateral tower vibration, with the main focus on structural control devices. Rigorous theoretical modeling of different dynamic system has been established, based on which detailed design a...

  3. Active Video Games and Energy Expenditure in Overweight Children.

    Science.gov (United States)

    Haddock, Bryan L; Brandt, Andrea M; Siegel, Shannon R; Wilkin, Linda D; Han, Joung-Kyue

    2008-07-01

    The prevalence of overweight in children has increased significantly in recent years. Frequent television viewing and the playing of video games have often been linked to the high prevalence of overweight. The purpose of this study was to determine if overweight children, given access to active video games, will play them at an intensity that will significantly increase energy expenditure. Twenty-three children, classified as "at risk for overweight" or "overweight," participated in this study. After a 10-minute baseline period in which the children watched a cartoon, the participants played the Jackie Chan Fitness Studio® (Xavix, Hong Kong) games for 30 minutes while rotating through the games as desired and resting whenever needed. Energy expenditure significantly increased from a mean at baseline of 1.15 ± 0.32 kcal/min to 4.08±1.18 kcal/min during the 30-minutes that the participants were given access to the games (p <.001). The total energy expenditure during the 30-minute time frame was 122.30 ± 35.40 kcal. The energy expenditure varied between individuals, with a low value of 75.00 kcal to a high of 205.86 kcal. Although a modest level of energy expenditure, this level of exertion could contribute to an overall weight control program in children.

  4. Soot Aerosol Particles as Cloud Condensation Nuclei: from Ice Nucleation Activity to Ice Crystal Morphology

    Science.gov (United States)

    Pirim, Claire; Ikhenazene, Raouf; Ortega, Isamel Kenneth; Carpentier, Yvain; Focsa, Cristian; Chazallon, Bertrand; Ouf, François-Xavier

    2016-04-01

    Emissions of solid-state particles (soot) from engine exhausts due to incomplete fuel combustion is considered to influence ice and liquid water cloud droplet activation [1]. The activity of these aerosols would originate from their ability to be important centers of ice-particle nucleation, as they would promote ice formation above water homogeneous freezing point. Soot particles are reported to be generally worse ice nuclei than mineral dust because they activate nucleation at higher ice-supersaturations for deposition nucleation and at lower temperatures for immersion freezing than ratios usually expected for homogeneous nucleation [2]. In fact, there are still numerous opened questions as to whether and how soot's physico-chemical properties (structure, morphology and chemical composition) can influence their nucleation ability. Therefore, systematic investigations of soot aerosol nucleation activity via one specific nucleation mode, here deposition nucleation, combined with thorough structural and compositional analyzes are needed in order to establish any association between the particles' activity and their physico-chemical properties. In addition, since the morphology of the ice crystals can influence their radiative properties [3], we investigated their morphology as they grow over both soot and pristine substrates at different temperatures and humidity ratios. In the present work, Combustion Aerosol STandart soot samples were produced from propane using various experimental conditions. Their nucleation activity was studied in deposition mode (from water vapor), and monitored using a temperature-controlled reactor in which the sample's relative humidity is precisely measured with a cryo-hygrometer. Formation of water/ice onto the particles is followed both optically and spectroscopically, using a microscope coupled to a Raman spectrometer. Vibrational signatures of hydroxyls (O-H) emerge when the particle becomes hydrated and are used to characterize ice

  5. Crystal Structure and Mechanism of Activation of TANK-Binding Kinase 1

    Directory of Open Access Journals (Sweden)

    Amede Larabi

    2013-03-01

    Full Text Available Tank-binding kinase I (TBK1 plays a key role in the innate immune system by integrating signals from pattern-recognition receptors. Here, we report the X-ray crystal structures of inhibitor-bound inactive and active TBK1 determined to 2.6 Å and 4.0 Å resolution, respectively. The structures reveal a compact dimer made up of trimodular subunits containing an N-terminal kinase domain (KD, a ubiquitin-like domain (ULD, and an α-helical scaffold dimerization domain (SDD. Activation rearranges the KD into an active conformation while maintaining the overall dimer conformation. Low-resolution SAXS studies reveal that the missing C-terminal domain (CTD extends away from the main body of the kinase dimer. Mutants that interfere with TBK1 dimerization show significantly reduced trans-autophosphorylation but retain the ability to bind adaptor proteins through the CTD. Our results provide detailed insights into the architecture of TBK1 and the molecular mechanism of activation.

  6. 2.2.2. Synthesis, crystal structure and biological activity of triphenyltin 4-acetylphenolate

    Directory of Open Access Journals (Sweden)

    Zhikun Liua, Yunsai Donga, Xiaoliang Zhengb, You Yua, Laijin Tiana,*

    2015-03-01

    Full Text Available Abs t ract : Tr i ph en yl t in 4-a cet yl ph en ol at e, 4- CH3COC6H4OSnPh3 (1, has been synthesized and characterized by elemental analysis, IR, NMR (1H, 13C and 119Sn spectra, and X-ray single crystal diffraction. Compound  1 possesses a trans-C3SnO2 trigonal bipyramidal geometry with the axial positions occupied by the phenolate oxygen and carbonyl oxygen of an adjacent molecule and form an one-dimensional infinite chain. Bioassay results have shown that the compound has good in vitro anti-bacterial and anti-tumor activities. Supporting information: X-Ray (CIF file

  7. The crystal structure of Pseudomonas putida azoreductase - the active site revisited.

    Science.gov (United States)

    Gonçalves, Ana Maria D; Mendes, Sónia; de Sanctis, Daniele; Martins, Lígia O; Bento, Isabel

    2013-12-01

    The enzymatic degradation of azo dyes begins with the reduction of the azo bond. In this article, we report the crystal structures of the native azoreductase from Pseudomonas putida MET94 (PpAzoR) (1.60 Å), of PpAzoR in complex with anthraquinone-2-sulfonate (1.50 Å), and of PpAzoR in complex with Reactive Black 5 dye (1.90 Å). These structures reveal the residues and subtle changes that accompany substrate binding and release. Such changes highlight the fine control of access to the catalytic site that is required by the ping-pong mechanism, and in turn the specificity offered by the enzyme towards different substrates. The topology surrounding the active site shows novel features of substrate recognition and binding that help to explain and differentiate the substrate specificity observed among different bacterial azoreductases.

  8. Alignment and temperature effects in liquid-crystal-based active polarimetry.

    Science.gov (United States)

    Gladish, James C; Duncan, Donald D

    2014-06-20

    It is well known that in liquid crystal (LC)-based active polarimetry, alignment and temperature effects impact polarimeter performance. Practically speaking, when constructing a polarimetric measurement system from LC variable retarders (LCVRs), unavoidable alignment and temperature uncertainties will occur, leading to systematic error that propagates to the Mueller matrix. Typical calibration methods use only a single metric to assess polarimeter performance (the condition number) and often ignore the relationship between systematic error and specific Mueller matrix elements. Here we explore alignment and temperature effects in a Stokes generator and polarimeter, each consisting of two LCVRs, through a series of simulations to calibrate the polarimeter and measure the Mueller matrix of air. We achieve this by modifying an existing LCVR model to incorporate alignment and temperature effects. This new approach offers insight into employing LCVRs individually and associating particular Mueller matrix element error with specific LCVR effects.

  9. The Energy Challenge: An Activity Master Program About our Energy Past, Present, and Future for Grades 5 Through 8.

    Science.gov (United States)

    Federal Energy Administration, Washington, DC.

    This publication presents 24 spirit duplicating activity masters and background materials for energy education in grades 5 through 8. These interdisciplinary materials are arranged in 6 units. Unit titles are: (1) Energy Overview; (2) Fossil Fuels - Coal, Oil, and Natural Gas; (3) Energy Resources for Today and Tomorrow; (4) Energy Conservation;…

  10. Energy Transport between Hole Gas and Crystal Lattice in Diluted Magnetic Semiconductor

    OpenAIRE

    Kivioja, J. M.; Prunnila, M.; Novikov, S.; Kuivalainen, P.; Ahopelto, J.

    2006-01-01

    The temperature dependent energy transfer rate between charge carriers and lattice has been experimentally investigated in ferromagnetic semiconductors. Studied 100 nm thick low-temperature MBE grown Mn_{x}Ga_{1-x}As samples had manganese concentrations x=3.7 % and 4.0 %. Curie temperatures estimated from temperatures of peak resistivities were 60 K and 62 K, respectively.

  11. Controllable plasma energy bands in a one-dimensional crystal of fractional Josephson vortices

    NARCIS (Netherlands)

    Susanto, H.; Goldobin, E.; Koelle, D.; Kleiner, R.; Gils, van S.A.

    2005-01-01

    We consider a one-dimensional chain of fractional vortices in a long Josephson junction with alternating ±kappa phase discontinuities. Since each vortex has its own eigenfrequency, the intervortex coupling results in eigenmode splitting and in the formation of an oscillatory energy band for plasma w

  12. High energy supercontinuum sources using tapered photonic crystal fibers for multispectral photoacoustic microscopy

    DEFF Research Database (Denmark)

    Bondu, Magalie; Brooks, Christopher; Jakobsen, Christian

    2016-01-01

    We demonstrate a record bandwidth high energy supercontinuum source suitable for multispectral photoacoustic microscopy. The source has more than 150  nJ/10  nm150  nJ/10  nm bandwidth over a spectral range of 500 to 1600 nm. This performance is achieved using a carefully designed fiber taper...

  13. Caught in the act: the crystal structure of cleaved cathepsin L bound to the active site of Cathepsin L.

    Science.gov (United States)

    Sosnowski, Piotr; Turk, Dušan

    2016-04-01

    Cathepsin L is a ubiquitously expressed papain-like cysteine protease involved in the endosomal degradation of proteins and has numerous roles in physiological and pathological processes, such as arthritis, osteoporosis, and cancer. Insight into the specificity of cathepsin L is important for elucidating its physiological roles and drug discovery. To study interactions with synthetic ligands, we prepared a presumably inactive mutant and crystallized it. Unexpectedly, the crystal structure determined at 1.4 Å revealed that the cathepsin L molecule is cleaved, with the cleaved region trapped in the active site cleft of the neighboring molecule. Hence, the catalytic mutant demonstrated low levels of catalytic activity.

  14. Light-induced pitch transitions in photosensitive cholesteric liquid crystals: Effects of anchoring energy

    Science.gov (United States)

    Orlova, Tetiana N.; Iegorov, Roman I.; Kiselev, Alexei D.

    2014-01-01

    We experimentally study how the cholesteric pitch P depends on the equilibrium pitch P0 in planar liquid crystal (LC) cells with both strong and semistrong anchoring conditions. The cholesteric phase was induced by dissolution in the nematic LC of the right-handed chiral dopant 7-dehydrocholesterol (7-DHC, provitamin D3) which transforms to left-handed tachysterol under the action of uv irradiation at the wavelength of 254 nm. By using the model of photoreaction kinetics we obtain the dependencies of isomer concentrations and, therefore, of the equilibrium pitch on the uv irradiation dose. The cholesteric pitch was measured as a function of irradiation time using the polarimetry method. In this method, the pitch is estimated from the experimental data on the irradiation time dependence of the ellipticity of light transmitted through the LC cells. It is found that the resulting dependence of the twist parameter 2D/P (D is the cell thickness) on the free twisting number parameter 2D/P0 shows jumplike behavior and agrees well with the known theoretical results for the anchoring potential of Rapini-Papoular form.

  15. BiI3 Crystals for High Energy Resolution Gamma-Ray Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Nino, Juan C. [Univ. of Florida, Gainesville, FL (United States); Baciak, James [Univ. of Florida, Gainesville, FL (United States); Johns, Paul [Univ. of Florida, Gainesville, FL (United States); Sulekar, Soumitra [Univ. of Florida, Gainesville, FL (United States); Totten, James [Univ. of Florida, Gainesville, FL (United States); Nimmagadda, Jyothir [Univ. of Florida, Gainesville, FL (United States)

    2017-04-12

    BiI3 had been investigated for its unique properties as a layered compound semiconductor for many decades. However, despite the exceptional atomic, physical, and electronic properties of this material, good resolution gamma ray spectra had never been reported for BiI3. The shortcomings that previously prevented BiI3 from reaching success as a gamma ray sensor were, through this project, identified and suppressed to unlock the performance of this promising compound. Included in this work were studies on a number of methods which have, for the first time, enabled BiI3 to exhibit spectral performance rivaling many other candidate semiconductors for room temperature gamma ray sensors. New approaches to crystal growth were explored that allow BiI3 spectrometers to be fabricated with up to 2.2% spectral resolution at 662 keV. Fundamental studies on trap states, dopant incorporation, and polarization were performed to enhance performance of this compound. Additionally, advanced detection techniques were applied to display the capabilities of high quality BiI3 spectrometers. Overall, through this work, BiI3 has been revealed as a potentially transformative material for nuclear security and radiation detection sciences.

  16. Polarized spectroscopic characterization and energy transfer of Tm3+-, Ho3+-BaLaGa3O7: new promising 2.0 µm laser crystals

    Science.gov (United States)

    Gao, S. F.; Zhu, Z. J.; Wang, Y.; You, Z. Y.; Li, J. F.; Xu, J. L.; Tu, C. Y.

    2014-08-01

    The growth, absorption spectra, fluorescence spectra and luminescence decay curves of Tm3+-, Ho3+-BaLaGa3O7 crystals are reported. The 3F4→3H6 and 5I7→5I8 IR transitions of the Tm3+-BaLaGa3O7 and Ho3+-BaLaGa3O7 crystals are broad emission bands at about 2.0 µm the corresponding stimulated emission cross-sections were calculated by the Füchtbauer-Ladenburg equation, respectively. Based on the Judd-Ofelt theory, we obtained three intensity parameters and a series of spectral parameters. The energy transfer parameters between the Tm and the Ho were also calculated. These results show that these crystals are promising as tunable infrared laser crystals for the 2.0 µm regions.

  17. Computational studies on the crystal structure, thermodynamic properties, detonation performance, and pyrolysis mechanism of 2,4,6,8-tetranitro-1,3,5,7-tetraazacubane as a novel high energy density material.

    Science.gov (United States)

    Wang, Fang; Du, Hongchen; Zhang, Jianying; Gong, Xuedong

    2011-10-27

    Studies have suggested that octanitrocubane (ONC) is one of the most powerful non-nuclear high energy density material (HEDM) currently known. 2,4,6,8-Tetranitro-1,3,5,7-tetraazacubane (TNTAC) studied in this work may also be a novel HEDM due to its high nitrogen content and crystal density. Density functional theory and molecular mechanics methods have been employed to study the crystal structure, IR spectrum, electronic structure, thermodynamic properties, gas-phase and condensed-phase heat of formation, detonation performance, and pyrolysis mechanism of TNTAC. The TNTAC has a predicted density of about 2.12 g/cm(3), and its detonation velocity (10.42 km/s) and detonation pressure (52.82 GPa) are higher than that of ONC. The crystalline packing is P2(1)2(1)2(1), and the corresponding cell parameters are Z = 4, a = 8.87 Å, b = 8.87 Å, and c = 11.47 Å. Both the density of states of the predicted crystal and the bond dissociation energy of the molecule in gas phase show that the cage C-N bond is the trigger bond during thermolysis. The activation energy of the pyrolysis initiation reaction obtained from the B3LYP/6-311++G(2df,2p) level is 125.98 kJ/mol, which indicates that TNTAC meets the thermal stability request as an exploitable HEDM.

  18. A generalized energy model for the behavior of single-crystal magneto-electric composites

    Science.gov (United States)

    Atulasimha, Jayasimha; Akhras, George; Flatau, Alison B.

    2007-04-01

    This paper explores a unified energy-based approach to model the non-linear behavior of both magnetostrictive and piezoelectric materials. While the energy-approach developed by Armstrong has been shown to capture the magnetostrictive behavior of materials such as Terfenol-D1 and Iron-Gallium2 along different crystallographic directions, extending this approach to piezoelectric materials presents a considerable challenge. Some piezo-electric materials such as PMN-PT and BaTiO 3 may undergo phase changes under applied electric fields and stress in addition to polarization switching. A modeling approach is developed in this paper to capture these effects. Finally, it is shown that the constitutive behavior for the piezo-electric/magnetostrictive layers, coupled by a simple blocked-force approach, is likely to model the behavior of magneto-electric composites.

  19. Shift and broadening of emission lines in Nd$^{3+}$:YAG laser crystal influenced by input energy

    Indian Academy of Sciences (India)

    POURMAND SEYED EBRAHIM; REZAEI GHASEM

    2016-06-01

    Spectroscopic properties of the flashlamp-pumped Nd$^{3+}$:YAG laser as a function of input energy were studied over the range of 18–75 J. The spectral widths and shifts of quasi-three-level and four-level inter-Stark emissions within the respective intermanifold transitions of $^4$F$_{3/2}$ $\\rightarrow$ $^{4}$I$_{9/2} $ and $^{4}$F$_{3/2}$ $\\rightarrow$ $^{4}$I$_{11/2}$ were investigated. The emission lines of $^{4}$F$_{3/2}$ $\\rightarrow$ $^{4}$I$_{9/2}$ shifted towards longer wavelength (red shift) and broadened, while the positions and linewidths of the $^{4}$F$_{3/2}$ $\\rightarrow$ $^{4}$I$_{11/2}$ transition lines remained constant by increasing the pumping energy. This is attributed to the thermal population as well as one-phonon and multiphonon emission processes in the ground state. This phenomenon degrades the output performance of the lasers.

  20. The crystal structure of phosphorylated MAPK13 reveals common structural features and differences in p38 MAPK family activation

    OpenAIRE

    Yurtsever, Zeynep; Scheaffer, Suzanne M.; Romero, Arthur G.; Holtzman, Michael J.; Brett, Tom J.

    2015-01-01

    The p38 MAP kinases are an important family of drug targets for a myriad of inflammatory, as well as other, diseases. Presented here is the crystal structure of the active form of MAPK13 (p38d) as well as a comprehensive analysis of all known apo inactive and active p38 MAPK structures, revealing a common mode of activation as well as some unique structural features.

  1. Energy management and control of active distribution systems

    Science.gov (United States)

    Shariatzadeh, Farshid

    Advancements in the communication, control, computation and information technologies have driven the transition to the next generation active power distribution systems. Novel control techniques and management strategies are required to achieve the efficient, economic and reliable grid. The focus of this work is energy management and control of active distribution systems (ADS) with integrated renewable energy sources (RESs) and demand response (DR). Here, ADS mean automated distribution system with remotely operated controllers and distributed energy resources (DERs). DER as active part of the next generation future distribution system includes: distributed generations (DGs), RESs, energy storage system (ESS), plug-in hybrid electric vehicles (PHEV) and DR. Integration of DR and RESs into ADS is critical to realize the vision of sustainability. The objective of this dissertation is the development of management architecture to control and operate ADS in the presence of DR and RES. One of the most challenging issues for operating ADS is the inherent uncertainty of DR and RES as well as conflicting objective of DER and electric utilities. ADS can consist of different layers such as system layer and building layer and coordination between these layers is essential. In order to address these challenges, multi-layer energy management and control architecture is proposed with robust algorithms in this work. First layer of proposed multi-layer architecture have been implemented at the system layer. Developed AC optimal power flow (AC-OPF) generates fair price for all DR and non-DR loads which is used as a control signal for second layer. Second layer controls DR load at buildings using a developed look-ahead robust controller. Load aggregator collects information from all buildings and send aggregated load to the system optimizer. Due to the different time scale at these two management layers, time coordination scheme is developed. Robust and deterministic controllers

  2. Monoalkylated barbiturate derivatives: X-ray crystal structure, theoretical studies, and biological activities

    Science.gov (United States)

    Barakat, Assem; Al-Majid, Abdullah Mohammed; Soliman, Saied M.; Islam, Mohammad Shahidul; Ghawas, Hussain Mansur; Yousuf, Sammer; Choudhary, M. Iqbal; Wadood, Abdul

    2017-08-01

    Barbiturate derivatives are privileged structures with a broad range of pharmaceutical applications. We prepared a series of 5-monoalkylated barbiturate derivatives (3a-l) and evaluated, in vitro, their antioxidant (DPPH assay), and α-glucosidase inhibitory activities. Compounds 3a-l were synthesized via Michael addition. The structure of compound 3k was determined using X-ray single-crystal diffraction, and geometric parameters were calculated using density functional theory at the B3LYP/6-311G(d,p) level of theory. Further, the structural analysis of 3k were also investigated. Biological studies revealed that compounds 3b (IC50 = 133.1 ± 3.2 μM), 3d (IC50 = 305 ± 7.7 μM), and 3e (IC50 = 184 ± 2.3 μM) have potent α-glucosidase enzyme inhibitors and showed greater activity than the standard drug acarbose (IC50 = 841 ± 1.73 μM). Compounds 3a-3i were found to show weak antioxidant activity against 1,1-diphenyl-2-picryl-hydrazyl (DPPH) radicals (IC50 = 91 ± 0.75 to 122 ± 1.0 μM) when tested against a standard antioxidant, gallic acid (IC50 = 23 ± 0.43 μM).

  3. Synthesis, crystal structure and potential antimicrobial activities of di (4-sulfamoyl-phenyl-ammonium) sulphate.

    Science.gov (United States)

    Essghaier, Badiaa; Naouar, Amani; Abdelhak, Jawher; Zid, Mohamed Faouzi; Sadfi-Zouaoui, Najla

    2014-01-01

    A new organic-inorganic hybrid SO4[C6H9N2O2S]2, has been synthesized and characterized by X-ray diffraction. This compound crystallizes in the orthorhombic system, spaces group Pbcn. In the title compound, the packing is stabilized by intermolecular N-H⋯O hydrogen bonds and π-π stacking interactions between the phenyl rings, linking the molecules into three-dimensional network. The in vitro antimicrobial activity of di (4-sulfamoyl-phenyl-ammonium) sulphate was determined by the broth dilution method against several strains selected to define their spectrum and potency. Here we show that the synthetic sulfanilamide exhibits promising antibacterial potency. High inhibition was also detected against Candida albicans. In this paper we firstly showed the antifungal activity of the sulfanilamide against two serious phytopathogenic fungi. Interestingly, the new compound was able to suppress mycelial growth as well as the spores germination of tested fungi, values of spore germination vary from 97.6% to 37.5%, respectively for Botrytis cinerea and Fusarium species. The minimal inhibitory concentrations (MIC) ranging from 8 to 100 μg ml(-1) and IC50 values varying from 5.81 to less than 100 μg ml(-1)), showed that the sulfanilamide sulphate had high activity against bacteria, yeast and fungi, compared to others published antifungal compounds. Copyright © 2013 Elsevier GmbH. All rights reserved.

  4. Crystal Structures and Antifungal Activities of Fluorine-Containing Thioureido Complexes with Nickel(II

    Directory of Open Access Journals (Sweden)

    Chun Li

    2013-12-01

    Full Text Available Ni(II complexes with N-2-fluorobenzoylpiperidine-1-carbothioimidate (L2−, N-4-fluorobenzoylpiperidine-1-carbothioimidate (L3−, N-2-fluorobenzoylmorpholine- 1-carbothioimidate (L5− and N-4-fluorobenzoylmorpholine-1-carbothioimidate (L6−  have been synthesized and characterized by elemental analysis, FTIR and 1H-NMR. The crystal structures of three ligands (HL2, HL3 and HL6 and the corresponding Ni(II complexes ([Ni(L22], [Ni(L32] and [Ni(L62] have been determined by X-ray diffraction. The antifungal activities of the Ni(II complexes together and the corresponding ligands against the fungi Botrytis cinerea, Trichoderma spp., Myrothecium and Verticillium spp. have been investigated. The experimental results showed that the ligands and their complexes have antifungal abilities. When the fluorine was substituted on the para-benzoyl moiety, the antifungal activity of the ligands was obviously increased. Moreover, the ligands were stronger than their complexes in inhibiting fungal activities. The antifungal ability of HL6 is especially strong, and similar to that of the commercial fungicide fluconazole.

  5. Physical activity and physical activity induced energy expenditure in humans: measurement, determinants, and effects.

    Science.gov (United States)

    Westerterp, Klaas R

    2013-01-01

    Physical activity is defined as any bodily movement produced by skeletal muscles that results in energy expenditure. The doubly labeled water method for the measurement of total energy expenditure (TEE), in combination with resting energy expenditure, is the reference for physical activity under free-living conditions. To compare the physical activity level (PAL) within and between species, TEE is divided by resting energy expenditure resulting in a figure without dimension. The PAL for sustainable lifestyles ranges between a minimum of 1.1-1.2 and a maximum of 2.0-2.5. The average PAL increases from 1.4 at age 1 year to 1.7-1.8 at reproductive age and declines again to 1.4 at age 90 year. Exercise training increases PAL in young adults when energy balance is maintained by increasing energy intake. Professional endurance athletes can reach PAL values around 4.0. Most of the variation in PAL between subjects can be ascribed to predisposition. A higher weight implicates higher movement costs and less body movement but not necessarily a lower PAL. Changes in physical activity primarily affect body composition and to a lesser extent body weight. Modern man has a similar PAL as a wild mammal of a similar body size.

  6. Effect of CVD Process Temperature on Activation Energy and Structural Growth of MWCNTs

    Science.gov (United States)

    Shukrullah, S.; Mohamed, N. M.; Shaharun, M. S.; Saheed, M. S. M.; Irshad, M. I.

    2016-03-01

    This study investigated the effect of process temperature and activation energy on chemical vapor deposition growth of multi-walled carbon nanotubes (MWCNTs). A vertically fluidized bed reactor was used to grow MWCNTs by catalytic decomposition of ethylene over Fe2O3/Al2O3 at the cost of very low activation energy of 19.516 kJ/mole. FESEM, TEM, and Raman spectroscopy were used to characterize the growth parameters of MWCNTs in the temperature range of 873.15 K to 1273.15 K (600 °C to 1000 °C). SAED patterns were taken to investigate the crystallinity of the grown structures. The experimental results revealed that MWCNTs grown at the optimum process temperature of 1073.15 K (800 °C) exhibited hexagonal crystal structures, narrow diameter distribution and shorter inter-layer spacing. However, the inner and outer walls of most of MWCNTs grown at the temperatures above and below the optimum were non-uniform and defective. The higher process temperatures promoted the agglomeration of the catalyst particles and decomposition of the carbon precursor, which in return increased the tube diameter, surface defects and amorphous carbon content in the product. The intensity ratio plots also predicted low crystallinity in MWCNTs grown at unoptimized process temperatures. The highest I G/ I D ratio of 1.43 was determined at 1073.15 K (800 °C), which reflects high pct yield, purity and crystalline growth of MWCNTs.

  7. An Energy and Application Scenario Aware Active RFID Protocol

    Directory of Open Access Journals (Sweden)

    Nilsson Björn

    2010-01-01

    Full Text Available The communication protocol used is a key issue in order to make the most of the advantages of active RFID technologies. In this paper we introduce a carrier sense medium access data communication protocol that dynamically adjusts its back-off algorithm to best suit the actual application at hand. Based on a simulation study of the effect on tag energy cost, read-out delay, and message throughput incurred by some typical back-off algorithms in a CSMA/CA (Carrier Sense Multiple Access/Collision Avoidance active RFID protocol, we conclude that by dynamic tuning of the initial contention window size and back-off interval coefficient, tag energy consumption and read-out delay can be significantly lowered. We show that it is possible to decrease the energy consumption per tag payload delivery with more than 10 times, resulting in a 50% increase in tag battery lifetime. We also discuss the advantage of being able to predict the number of tags present at the RFID-reader as well as ways of doing it.

  8. Workshop report on quantifying environmental damage from energy activities

    Energy Technology Data Exchange (ETDEWEB)

    Moskowitz, P D; Rowe, M D; Morris, S C; Hamilton, L D

    1977-09-11

    Data and methods for quantifying environmental damage from energy activities were evaluated. Specifically, discussions were designed to identify the types and amounts of pollutants emitted by energy technologies that may affect the environment adversely, methods of estimating spatial and temporal changes in air and water quality resulting from these emissions, spatial and temporal distributions of ecosystems at risk, dose-response functions for pollutants and ecosystems at risk, and environmental and economic variables to be used to measure damage. Emphasis was on available data and on several methods for quantitative estimation of effects of energy on the environment. Damage functions that could be used to quantitate effects of ozone and sulfur oxide on agricultural crops and trees, effects of altered stream depth and velocity patterns on river fish species, and sensitivities of lake chemistry and biology to acid rainfall are listed. Also described are methods for estimating effects of carbon dioxide, sulfur dioxide, ozone, and several other atmospheric pollutants on selected terrestrial communities by using computer modeling techniques. With these techniques, quantitative estimates of the effects of energy on the environment could be developed within one to two years. Brief discussions about effects of nutrient and trace metal discharges on terrestrial ecosystems and about impacts of petroleum hydrocarbon, heat, biocides, and entrainment on aquatic ecosystems are also included.

  9. Energy in Mexico: a profile of solar energy activity in its national context

    Energy Technology Data Exchange (ETDEWEB)

    Hawkins, D.

    1980-04-01

    The geopolitical, economic, and cultural aspects of the United States of Mexico are presented. Mexico's energy profile includes the following: energy policy objectives, government energy structure, organizations for implementation, indigeneous energy sources, imported energy sources, solar energy research and development, solar energy organizations and solar energy related legislation and administrative policies. International agreements, contacts, manufacturers, and projects are listed. (MRH)

  10. High energy-resolution x-ray spectroscopy at ultra-high dilution with spherically bent crystal analyzers of 0.5 m radius

    CERN Document Server

    Rovezzi, Mauro; Manceau, Alain; Glatzel, Pieter; Verbeni, Roberto

    2016-01-01

    We present the development, manufacturing and performance of spherically bent crystal analyzers (SBCAs) of 100 mm diameter and 0.5 m bending radius. The elastic strain in the crystal wafer is partially released by a "strip-bent" method where the crystal wafer is cut in strips prior to the anodic bonding process. Compared to standard 1 m SBCAs, a gain in intensity is obtained without loss of energy resolution. The gain ranges between 2.5 and 7, depending on the experimental conditions and the width of the emission line measured. This reduces the acquisition times required to perform high energy-resolution x-ray absorption and emission spectroscopy on ultra-dilute species, accessing concentrations of the element of interest down to, or below, the ppm (ng/mg) level.

  11. High energy-resolution x-ray spectroscopy at ultra-high dilution with spherically bent crystal analyzers of 0.5 m radius

    Science.gov (United States)

    Rovezzi, Mauro; Lapras, Christophe; Manceau, Alain; Glatzel, Pieter; Verbeni, Roberto

    2017-01-01

    We present the development, manufacturing, and performance of spherically bent crystal analyzers (SBCAs) of 100 mm diameter and 0.5 m bending radius. The elastic strain in the crystal wafer is partially released by a "strip-bent" method where the crystal wafer is cut into strips prior to the bending and the anodic bonding process. Compared to standard 1 m SBCAs, a gain in intensity is obtained without loss of energy resolution. The gain ranges between 2.5 and 4.5, depending on the experimental conditions and the width of the emission line measured. This reduces the acquisition times required to perform high energy-resolution x-ray absorption and emission spectroscopy on ultra-dilute species, accessing concentrations of the element of interest down to, or below, the ppm (ng/mg) level.

  12. Experimental investigation of energy localization in line-defect resonator based on silicon locally resonant phononic crystal

    Science.gov (United States)

    Jiang, Wanli; Feng, Duan; Xu, Dehui; Xiong, Bin; Wang, Yuelin

    2016-10-01

    In this paper, energy localization in line-defect resonator based on locally resonant phononic crystal (PnC) is experimentally studied. The defected resonator is realized by creating line defects on a two-dimension (2-D) silicon PnC. The silicon resonator was fabricated by micro machining process and tested by a combination of the fluid coupling method and Laser Doppler Vibrometer (LDV). Acoustic waves with frequency range from 7.19 MHz to 7.50 MHz are trapped in the cavity, and the corresponding resonant modes are observed in-situ. The measured quality (Q) factor of the resonator, which is 427 at its resonant frequency of 7.3 MHz, is smaller than the simulated ones (666 and 5135). The experimental results agree well with the simulation results that frequencies of the trapped acoustic waves of are mostly in the range of the phononic bandgaps. The locally resonant based PnC resonator in paper with 17 dB magnitude amplification, which is normalized with respect to the transmission of a freestanding silicon slab in the same frequency range, has great potential in energy harvesting or sound concentration.

  13. Passive and Active Vibration Control of Renewable Energy Structures

    DEFF Research Database (Denmark)

    Zhang, Zili

    The present thesis deals with fundamental researches on passive and active vibration control of renewable energy structures, and provides useful models for practical applications. Effective and robust vibration control methods have been explored for mitigating the lightly damped edgewise blade...... vibration and lateral tower vibration, with the main focus on structural control devices. Rigorous theoretical modeling of different dynamic system has been established, based on which detailed design and analysis of the proposed control devices can be carried out. This thesis also explores technical...... solutions for wave energy point absorbers, in order to maximize the mean absorbed power and to deliver more smooth power to the grid. A novel suboptimal causal control law has been established for controlling the motion of the point absorber, and a new type of point absorber has also been proposed...

  14. Activation energies of fragmentations of disaccharides by tandem mass spectrometry.

    Science.gov (United States)

    Kuki, Ákos; Nagy, Lajos; Szabó, Katalin E; Antal, Borbála; Zsuga, Miklós; Kéki, Sándor

    2014-03-01

    A simple multiple collision model for collision induced dissociation (CID) in quadrupole was applied for the estimation of the activation energy (E(o)) of the fragmentation processes for lithiated and trifluoroacetated disaccharides, such as maltose, cellobiose, isomaltose, gentiobiose, and trehalose. The internal energy-dependent rate constants k(E(int)) were calculated using the Rice-Ramsperger-Kassel-Marcus (RRKM) or the Rice-Ramsperger-Kassel (RRK) theory. The E(o) values were estimated by fitting the calculated survival yield (SY) curves to the experimental ones. The calculated E(o) values of the fragmentation processes for lithiated disaccharides were in the range of 1.4-1.7 eV, and were found to increase in the order trehalose < maltose < isomaltose < cellobiose < gentiobiose.

  15. Liquid crystal displays with high brightness of visualization versus active displays

    Science.gov (United States)

    Olifierczuk, Marek; Zieliński, Jerzy

    2007-05-01

    Nowadays Liquid Crystal Displays (LCD) takes the very important place among different visualization devices. It's are used in many standard applications such as computer or video screens. In May 2006, 100" LCD TV monitor had been shown by LG. But beside of this main direction of display development, very interesting - because of insignificant electro-magnetic disturbances - is the possibility of it's applications in motorization and aviation. An example of it can be a glass cockpit of U2 , Boeing 777 or many different car dashboards. On this field beside LCD we have now many another display technologies, but interesting for us are 3 of them: FEDs (Field Emission Displays), OLEDs (Organic Light Emitting Diode), PLEDs (Polymer Light Emitting Diode). The leading position of LCD is a result of LCD unique advantages of flat form, weight, power consumption, and reliability, higher (than CRT) luminance, luminance uniformity, sunlight readability, wide dimming range, fault tolerance and a large active display area with a small border. The basis of starting our investigation was the comparison of passive LCD and the other technology, which can be theoretically used on motorization and aviation field. The following parameters are compared: contrast ratio, luminance level, temperature stability, life-time, operating temperature range, color performance, and depth, viewing cone, technology maturity, availability and cost. In our work an analysis of Liquid Crystal Displays used in specific applications is done. The possibilities of the applications such a display under high lighting level are presented. The presented results of this analysis are obtained from computer program worked by authors, which makes it possible to calculate the optical parameters of transmissive and reflective LCD working in quasi-real conditions. The base assumption of this program are shown. This program calculate the transmission and reflection coefficient of a display taking into account the

  16. Emission cross sections and energy extraction for the mid-infrared transitions of Er, Tm, and Ho in oxide and fluoride crystals

    Science.gov (United States)

    Chase, L. L.; Payne, S. A.; Smith, L. K.; Kway, W. L.; Krupke, W. F.

    Emission cross sections have been measured for the transitions between the two lowest spin orbit multiplets of Er, Tm, and Ho in several fluoride and oxide crystals. Properties affecting energy extraction efficiency are summarized and pulsed extraction performance is calculated for several of these quasi-three-level laser media.

  17. Nanoscale friction as a function of activation energies

    Science.gov (United States)

    Chong, W. W. F.; Rahnejat, H.

    2015-12-01

    Understanding the scale-dependence of friction is increasingly viewed as a critical quest. With progressively thinner films, mixed and boundary regimes of lubrication have become commonplace. Therefore, at the micro-scale a greater need for mitigating friction is desired in order to improve operational efficiency of many machines and mechanisms. Furthermore, there is a growing tendency to use low friction hard wear-resistant advanced coatings to guard against wear. In parallel, there has been much attention paid to lubricant rheology and formulation. However, only in recent times there has been an emerging view of lubricant-surface combination as a system. In this perspective it is essential to relate the observed and measured friction at component level to the underlying interactions in micro/nano-scales. This is the approach in this paper. Observed phenomenon at micro-scale are related back to the activation energies of lubricant-surface system, providing in particular results for surface modified Ni-SiC coated specimen in combination with formulated lubricants, the combination of which represent the lubricant-surface system of choice in cylinders of high performance race engine. The nano-scale conjunction of an AFM tip with lubricated surface-engineered specimen, subjected to various conjunctional loading and sliding kinematics is investigated. It is shown that the measured frictional characteristics can be adequately described in terms of activation energies in line with the Eyring’s thermal activation model for cases of fairly smooth asperity tip contact conjunctions.

  18. Investigation of Elastic Energy on Single Crystal GaN Nanobeams with Different Span

    Directory of Open Access Journals (Sweden)

    Shang-Chao Hung

    2014-01-01

    Full Text Available This research presents a novel technique which can more efficiently fabricate different spans of nanobeams on the same substrate. It requires less time to prepare specimen and further shortens the process of aligning, clamping, and testing. Also, we probe into the elastic deformation properties of clamped freestanding GaN nanobeams with different spans. In the bending process, displacement, D, corresponding to load, P is strongly dependent on the span of nanobeam at the same penetration depth and a distinct linearity is observed. Young’s moduli E of the GaN in this study are calculated as 171.3 GPa ±5.4% and 264.2 GPa ±4.7% by strain energy methods, respectively, for the longer and shorter spans of nanobeams, serving as a simple supporting beam of elastic material under small deformation. The result shows that, even under small deformation, the rigidity enhancement helps the shorter nanobeam store more elastic energy.

  19. Proton energy determination using activated yttrium foils and ionization chambers for activity assay

    Energy Technology Data Exchange (ETDEWEB)

    Avila-Rodriguez, M.A. [Turku PET Centre, University of Turku, Kiinamyllynkatu 4-8, 20520 Turku (Finland); Unidad PET/CT-Ciclotron, Facultad de Medicina, Universidad Nacional Autonoma de Mexico, Edificio de Investigacion P.B, Cd. Universitaria, Circ. Interior, C.P. 04510 Mexico D.F. (Mexico)], E-mail: avilarod@uwalumni.com; Rajander, J.; Lill, J.-O. [Turku PET Centre, Abo Akademi University, Porthansg 3, 20500 Turku (Finland); Gagnon, K. [Edmonton PET Centre, Cross Cancer Institute, 11560 University Ave., Edmonton, AB, T6G 1Z2 (Canada); Schlesinger, J. [Turku PET Centre, University of Turku, Kiinamyllynkatu 4-8, 20520 Turku (Finland); Wilson, J.S.; McQuarrie, S.A. [Edmonton PET Centre, Cross Cancer Institute, 11560 University Ave., Edmonton, AB, T6G 1Z2 (Canada); Solin, O. [Turku PET Centre, University of Turku, Kiinamyllynkatu 4-8, 20520 Turku (Finland)

    2009-05-15

    Excitation functions of the {sup 89}Y(p, xn) nuclear reactions were measured up to 18 MeV by the conventional activation method using the stacked-foil technique, and the irradiation of single foils. Activity assays of the irradiated foils were performed via ionization chamber and gamma spectroscopy methods. Activity ratios of the activation products were measured in two different facilities and evaluated for use as a practical and simple method for proton energy determinations. Cross section values measured in this work were compared with published data and with theoretical values as determined by the nuclear reaction model code EMPIRE II. In general, there was a good agreement between the experimental and theoretical values of the cross section data. Activity ratios of the isomeric and ground state of {sup 89}Zr measured via ionization chamber were found to be useful for proton energy determinations in the energy range from 7 to 15 MeV. Proton energies above 13 MeV were accurately determined using the {sup 89g}Zr/{sup 88}Zr and {sup 89g}Zr/{sup 88}Y activity ratios measured via gamma spectroscopy.

  20. Analysis of ultra-broadband high-energy optical parametric chirped pulse amplifier based on YCOB crystal

    Institute of Scientific and Technical Information of China (English)

    Meizhi Sun; Lailin Ji; Qunyu Bi; Nannan Wang; Jun Kang; Xinglong Xie; Zunqi Lin

    2011-01-01

    A new type of optical parametric chirped pulse amplifier is designed and analyzed for the amplification of pulse centered at 808 nm.A novel crystal,yttrium calcium oxyborate YCa4O(BO3)3 (YCOB),is utilized in the power amplification stage of optical parametric amplification (OPA).Noncollinear phase matching parameters in the xoz principle plane of YCOB,compared with those in BBO and DKDP,are analyzed by numerical simulation.The results show that YCOB rather than DKDP can be used in the power amplification stage of OPA to realize the amplification of chirped pulse to several joules with a gain bandwidth exceeding 100 nm.This can be used to gain a high intensity pulse of ~10 fs after the compressor.The amplification of the femtosecond pulse is an important branch of ultra-intense laser technology,with Ti:sapphire as the medium for its large gain bandwidth.From the perspective of technical features and applications,such femtosecond pulses are used to study high field physics and other related areas in ultrashort time[1,2];however,the pursuit of higher energy femtosecond pulse should not be abandoned.Optical parametric chirped pulse amplification (OPCPA) has been successfully used in the front end of high intensity lasers[3-8],indicating the possibility of femtosecond pulse amplification.This has been verified by an increasing number of fine crystals being invented,such as YCa4O(BO3)3 (YCOB)[9-12].%A new type of optical parametric chirped pulse amplifier is designed and analyzed for the amplification of pulse centered at 808 nm. A novel crystal, yttrium calcium oxyborate YCa4O(BO3)3 (YCOB), is utilized in the power amplification stage of optical parametric amplification (OPA). Noncollinear phase matching parameters in the xoz principle plane of YCOB, compared with those in BBO and DKDP, are analyzed by numerical simulation. The results show that YCOB rather than DKDP can be used in the power amplification stage of OPA to realize the amplification of chirped pulse to

  1. Constrained Total Energy Expenditure and Metabolic Adaptation to Physical Activity in Adult Humans.

    Science.gov (United States)

    Pontzer, Herman; Durazo-Arvizu, Ramon; Dugas, Lara R; Plange-Rhule, Jacob; Bovet, Pascal; Forrester, Terrence E; Lambert, Estelle V; Cooper, Richard S; Schoeller, Dale A; Luke, Amy

    2016-02-08

    Current obesity prevention strategies recommend increasing daily physical activity, assuming that increased activity will lead to corresponding increases in total energy expenditure and prevent or reverse energy imbalance and weight gain [1-3]. Such Additive total energy expenditure models are supported by exercise intervention and accelerometry studies reporting positive correlations between physical activity and total energy expenditure [4] but are challenged by ecological studies in humans and other species showing that more active populations do not have higher total energy expenditure [5-8]. Here we tested a Constrained total energy expenditure model, in which total energy expenditure increases with physical activity at low activity levels but plateaus at higher activity levels as the body adapts to maintain total energy expenditure within a narrow range. We compared total energy expenditure, measured using doubly labeled water, against physical activity, measured using accelerometry, for a large (n = 332) sample of adults living in five populations [9]. After adjusting for body size and composition, total energy expenditure was positively correlated with physical activity, but the relationship was markedly stronger over the lower range of physical activity. For subjects in the upper range of physical activity, total energy expenditure plateaued, supporting a Constrained total energy expenditure model. Body fat percentage and activity intensity appear to modulate the metabolic response to physical activity. Models of energy balance employed in public health [1-3] should be revised to better reflect the constrained nature of total energy expenditure and the complex effects of physical activity on metabolic physiology.

  2. Crystal Structure of a Josephin-Ubiquitin Complex: Evolutionary Restraints on Ataxin-3 Deubiquitinating Activity

    Energy Technology Data Exchange (ETDEWEB)

    S Weeks; K Grasty; L Hernandez-Cuebas; P Loll

    2011-12-31

    The Josephin domain is a conserved cysteine protease domain found in four human deubiquitinating enzymes: ataxin-3, the ataxin-3-like protein (ATXN3L), Josephin-1, and Josephin-2. Josephin domains from these four proteins were purified and assayed for their ability to cleave ubiquitin substrates. Reaction rates differed markedly both among the different proteins and for different substrates with a given protein. The ATXN3L Josephin domain is a significantly more efficient enzyme than the ataxin-3 domain despite their sharing 85% sequence identity. To understand the structural basis of this difference, the 2.6 {angstrom} x-ray crystal structure of the ATXN3L Josephin domain in complex with ubiquitin was determined. Although ataxin-3 and ATXN3L adopt similar folds, they bind ubiquitin in different, overlapping sites. Mutations were made in ataxin-3 at selected positions, introducing the corresponding ATXN3L residue. Only three such mutations are sufficient to increase the catalytic activity of the ataxin-3 domain to levels comparable with that of ATXN3L, suggesting that ataxin-3 has been subject to evolutionary restraints that keep its deubiquitinating activity in check.

  3. Purine-benzimidazole hybrids: synthesis, single crystal determination and in vitro evaluation of antitumor activities.

    Science.gov (United States)

    Sharma, Alka; Luxami, Vijay; Paul, Kamaldeep

    2015-03-26

    In an effort to identify novel compounds for the treatment of cancer, a diverse array of potential bioactive hybrid, purine-benzimidazole was synthesized in good yields through nucleophilic substitution at C6 position of purine ring with versatile cyclic amines at C2 position. The structures of newly prepared compounds were confirmed by IR, (1)H, (13)C NMR, mass spectroscopy and, in case of 19, by single crystal X-ray diffraction analysis. The newly synthesized compounds were evaluated against 60 human tumour cell lines at one dose concentration level. Compound 6 exhibited significant growth inhibition and was evaluated as 60 cell panel at five dose concentration levels. Compound 6 proved to be 1.25 fold more active than the positive control 5-FU, with GI50 value of 18.12 μM (MG-MID). Interaction of the compounds with Aurora-A enzyme involved in the process of propagation of cancer, has also been investigated. Compound 6 showed selectivity towards Aurora-A kinase inhibition with IC50 value of 0.0l μM. Molecular docking studies in the active binding site provided theoretical support for the experimental biological data acquired.

  4. Active terahertz metamaterials based on liquid-crystal induced transparency and absorption

    Science.gov (United States)

    Yang, Lei; Fan, Fei; Chen, Meng; Zhang, Xuanzhou; Chang, Sheng-Jiang

    2017-01-01

    An active terahertz (THz) liquid crystal (LC) metamaterial has been experimentally investigated for THz wave modulation. Some interesting phenomena of resonance shifting, tunable electromagnetically induced transparency (EIT) and electromagnetically induced absorption (EIA) have been observed in the same device structure under different DC bias directions and different incident wave polarization directions by the THz time domain spectroscopy. Further theoretical studies indicate that these effects originate from interference and coupling between bright and dark mode components of elliptically polarized modes in the LC metamaterial, which are induced by the optical activity of LC alignment controllable by the electric field as well as the changes of LC refractive index. The LC layer is indeed a phase retarder and polarization converter that is controlled by the DC bias. The THz modulation depth of the analogs of EIT and EIA effects are 18.3 dB and 10.5 dB in their frequency band, respectively. Electrical control, large modulation depth and feasible integration of this LC device make it an ideal candidate for THz tunable filter, intensity modulator and spatial light modulator.

  5. Spectral characterization, crystal structures and biological activities of iminodiacetate ternary complexes

    Science.gov (United States)

    Shahid, M.; Anjuli; Tasneem, Sana; Mantasha, I.; Ahamad, M. Naqi; Sama, Farasha; Fatma, Kehkeshan; Siddiqi, Zafar A.

    2017-10-01

    The ternary complexes with stoichiometry [M(imda)(bipy)]·6H2O (M = Cu) and [M(imda)(bipy)(H2O)]·4H2O (M = Ni, Co and Mn) where H2imda = iminodiacetic acid and bipy = 2,2‧-bipyridine, are prepared and characterized to exploit as novel antimicrobial agents and SOD mimics. The chemical structures were elucidated by IR, FAB-Mass, 1H, 13C NMR, EPR and spectral techniques. Single crystal X-ray and spectral studies of the complexes (1) and (2) have confirmed a square pyramidal geometry around Cu(II) ion while a saturated six coordinate (distorted octahedral) geometry around the Ni(II), Co(II) and Mn(II) ions due to the additional coordination from water. A supramolecular network is formed by extensive H-bonding in complex (1). The supramolecular assembly in complex (1) is additionally consolidated via the existence of unusual cyclic hexameric water clusters. The antimicrobial activities for the present complexes have been examined against Escherichia coli (K-12), Bacillus subtilis (MTC-121), Staphylococcus aureus (IOASA-22), Salmonella typhymurium (MTCC-98), Candida albicans, Aspergillus fumigatus and Penicillium marneffei. The superoxide dismutase (SOD) activity of the Cu(II) complex (1) is also assessed employing nitrobluetetrazolium (NBT) assay.

  6. Liquid crystal based sensors monitoring lipase activity: a new rapid and sensitive method for cytotoxicity assays.

    Science.gov (United States)

    Hussain, Zakir; Zafiu, Christian; Küpcü, Seta; Pivetta, Lucineia; Hollfelder, Nadine; Masutani, Akira; Kilickiran, Pinar; Sinner, Eva-Kathrin

    2014-06-15

    In this work we present liquid crystal (LC) based sensor devices to monitor cell viability. The sensing layer is composed by the LC and a planar monolayer of phospholipids. In the presence of minute traces of phospholipases, which hydrolyze enzymatically phospholipids, the LC-lipid interface is disintegrated. This event causes a change in orientation of the LC, which was followed in a polarized microscope. The lipase activity can be used to measure the cell viability, since members of this enzyme family are released by cells, as they undergo necrosis. The described sensor was used to monitor the presence of the lipases released from three different cell lines, which were either exposed to highly cytotoxic model compounds (sodium azide and paracetamol) or subjected to freeze-thaw cycles to induce cell death by a non-chemical based inducer for apoptosis, such as temperature. Finally, the comparison of lipase activity detected by a state-of-the-art fluorescence assay to the LC based system resulted in the superiority of the LC system concerning incubation time and sensitivity.

  7. Crystal Structure and Activity of the Endoribonuclease Domain of the piRNA Pathway Factor Maelstrom

    Directory of Open Access Journals (Sweden)

    Naoki Matsumoto

    2015-04-01

    Full Text Available PIWI-interacting RNAs (piRNAs protect the genome from transposons in animal gonads. Maelstrom (Mael is an evolutionarily conserved protein, composed of a high-mobility group (HMG domain and a MAEL domain, and is essential for piRNA-mediated transcriptional transposon silencing in various species, such as Drosophila and mice. However, its structure and biochemical function have remained elusive. Here, we report the crystal structure of the MAEL domain from Drosophila melanogaster Mael, at 1.6 Å resolution. The structure reveals that the MAEL domain has an RNase H-like fold but lacks canonical catalytic residues conserved among RNase H-like superfamily nucleases. Our biochemical analyses reveal that the MAEL domain exhibits single-stranded RNA (ssRNA-specific endonuclease activity. Our cell-based analyses further indicate that ssRNA cleavage activity appears dispensable for piRNA-mediated transcriptional transposon silencing in Drosophila. Our findings provide clues toward understanding the multiple roles of Mael in the piRNA pathway.

  8. Synthesis, crystal structure, superoxide scavenging activity, anticancer and docking studies of novel adamantyl nitroxide derivatives

    Science.gov (United States)

    Zhu, Xiao-he; Sun, Jin; Wang, Shan; Bu, Wei; Yao, Min-na; Gao, Kai; Song, Ying; Zhao, Jin-yi; Lu, Cheng-tao; Zhang, En-hu; Yang, Zhi-fu; Wen, Ai-dong

    2016-03-01

    A novel adamantyl nitroxide derivatives has been synthesized and characterized by IR, ESI-MS and elemental analysis. Quantum chemical calculations have also been performed to calculate the molecular geometry using density functional theory (B3LYP) with the 6-31G (d,p) basis set. The calculated results showed that the optimized geometry can well reproduce the crystal structure. The antioxidant and antiproliferative activity were evaluated by superoxide (NBT) and MTT assay. The adamantyl nitroxide derivatives exhibited stronger scavenging ability towards O2· - radicals when compared to Vitamin C, and demonstrated a remarked anticancer activity against all the tested cell lines, especially Bel-7404 cells with IC50 of 43.3 μM, compared to the positive control Sorafenib (IC50 = 92.0 μM). The results of molecular docking within EGFR using AutoDock confirmed that the titled compound favorably fitted into the ATP binding site of EGFR and would be a potential anticancer agent.

  9. An active coronagraph using a liquid crystal array for exoplanet imaging: principle and testing

    Institute of Scientific and Technical Information of China (English)

    Xi Zhang; De-Qing Ren; Yong-Tian Zhu; Jiang-Pei Dou

    2012-01-01

    High-contrast imaging coronagraphs,used for the detection of exoplanets,have always adopted passive coronagraph optical components.It is therefore impossible to actively optimize the coronagraphs to achieve their best performance.To solve this problem,we propose a novel high-contrast imaging coronagraph which combines a liquid crystal array (LCA) for active pupil apodization and a deformable mirror (DM) for phase correction.The LCA we use is an amplitude-only spatial light modulator.The LCA is well calibrated and compensates for its amplitude non-uniformity and nonlinear intensity responsivity.We measured the imaging contrasts of the coronagraph system with the LCA only and without the DM deployed.Imaging contrasts of 10-4 and 10-5 can be reached at an inner working angular distance of 2.5 and 5λ/D,respectively.A simulation shows that the phase errors on the coronagraph pupil limit the contrast performance.The contrast could be further improved if a DM is deployed to correct the phase errors induced by the LCA and coronagraph optics.

  10. Synthesis, Crystal Structure and Biological Activities of Naproxen-eugenol Ester Prodrug

    Institute of Scientific and Technical Information of China (English)

    LIANG Di; YANG Xiao-hong; SUN Wei; WANG Wen-na; YANG Jin-zhu; LIU Yin-yan; WANG Guang-shu

    2013-01-01

    The prodrug,naproxen-eugenol ester,was synthesized by acyl chloride method with naproxen and eugenol as the raw materials.The structure was identified by proton nuclear magnetic resonance(1H NMR),mass spectrometry(MS),infrared spectrometry(IR) and X-ray diffraction.The compound was crystallized in the or-thorhombic system,space group P212121 with unit cell dimensions a=0.60563(12) nm,b=1.0234(2) nm,c=3.2654(7) nm,α=90°,β=90°,γ=90°,V=2.0240(7) nm3,Z=4.Calculated density 1.235 Mg/m3; absorption coefficient:0.083 mm-1; F(000)=800; final R1=0.0564.The analgesic activity and anti-inflammatory were similar to those of naproxen,and the results of ulcerogenic activity indicate that the prodrug can significantly decrease the irritation after oral administration.

  11. Design, synthesis, crystal structures, and antimicrobial activity of sulfonamide boronic acids as β-lactamase inhibitors.

    Science.gov (United States)

    Eidam, Oliv; Romagnoli, Chiara; Caselli, Emilia; Babaoglu, Kerim; Pohlhaus, Denise Teotico; Karpiak, Joel; Bonnet, Richard; Shoichet, Brian K; Prati, Fabio

    2010-11-11

    We investigated a series of sulfonamide boronic acids that resulted from the merging of two unrelated AmpC β-lactamase inhibitor series. The new boronic acids differed in the replacement of the canonical carboxamide, found in all penicillin and cephalosporin antibiotics, with a sulfonamide. Surprisingly, these sulfonamides had a highly distinct structure-activity relationship from the previously explored carboxamides, high ligand efficiencies (up to 0.91), and K(i) values down to 25 nM and up to 23 times better for smaller analogues. Conversely, K(i) values were 10-20 times worse for larger molecules than in the carboxamide congener series. X-ray crystal structures (1.6-1.8 Å) of AmpC with three of the new sulfonamides suggest that this altered structure-activity relationship results from the different geometry and polarity of the sulfonamide versus the carboxamide. The most potent inhibitor reversed β-lactamase-mediated resistance to third generation cephalosporins, lowering their minimum inhibitory concentrations up to 32-fold in cell culture.

  12. ALICE photon spectrometer crystals

    CERN Multimedia

    Maximilien Brice

    2006-01-01

    Members of the mechanical assembly team insert the last few crystals into the first module of ALICE's photon spectrometer. These crystals are made from lead-tungstate, a crystal as clear as glass but with nearly four times the density. When a high-energy particle passes through one of these crystals it will scintillate, emitting a flash of light allowing the energy of photons, electrons and positrons to be measured.

  13. Energy

    CERN Document Server

    Robertson, William C

    2002-01-01

    Confounded by kinetic energy? Suspect that teaching about simple machines isn t really so simple? Exasperated by electricity? If you fear the study of energy is beyond you, this entertaining book will do more than introduce you to the topic. It will help you actually understand it. At the book s heart are easy-to-grasp explanations of energy basics work, kinetic energy, potential energy, and the transformation of energy and energy as it relates to simple machines, heat energy, temperature, and heat transfer. Irreverent author Bill Robertson suggests activities that bring the basic concepts of energy to life with common household objects. Each chapter ends with a summary and an applications section that uses practical examples such as roller coasters and home heating systems to explain energy transformations and convection cells. The final chapter brings together key concepts in an easy-to-grasp explanation of how electricity is generated. Energy is the second book in the Stop Faking It! series published by NS...

  14. 2D and 3D photonic crystal materials for photocatalysis and electrochemical energy storage and conversion.

    Science.gov (United States)

    Collins, Gillian; Armstrong, Eileen; McNulty, David; O'Hanlon, Sally; Geaney, Hugh; O'Dwyer, Colm

    2016-01-01

    This perspective reviews recent advances in inverse opal structures, how they have been developed, studied and applied as catalysts, catalyst support materials, as electrode materials for batteries, water splitting applications, solar-to-fuel conversion and electrochromics, and finally as photonic photocatalysts and photoelectrocatalysts. Throughout, we detail some of the salient optical characteristics that underpin recent results and form the basis for light-matter interactions that span electrochemical energy conversion systems as well as photocatalytic systems. Strategies for using 2D as well as 3D structures, ordered macroporous materials such as inverse opals are summarized and recent work on plasmonic-photonic coupling in metal nanoparticle-infiltrated wide band gap inverse opals for enhanced photoelectrochemistry are provided.

  15. Statistical studies on the light output and energy resolution of small LSO single crystals with different surface treatments combined with various reflector materials

    CERN Document Server

    Heinrichs, U; Bussmann, N; Engels, R; Kemmerling, G; Weber, S; Ziemons, K

    2002-01-01

    The optimization of light output and energy resolution of scintillators is of special interest for the development of high resolution and high sensitivity PET. The aim of this work is to obtain statistically reliable results concerning optimal surface treatment of scintillation crystals and the selection of reflector material. For this purpose, raw, mechanically polished and etched LSO crystals (size 2x2x10 mm sup 3) were combined with various reflector materials (Teflon tape, Teflon matrix, BaSO sub 4) and exposed to a sup 2 sup 2 Na source. In order to ensure the statistical reliability of the results, groups of 10 LSO crystals each were measured for all combinations of surface treatment and reflector material. Using no reflector material the light output increased up to 551+-35% by mechanical polishing the surface compared to 100+-5% for raw crystals. Etching the surface increased the light output to 441+-29%. The untreated crystals had an energy resolution of 24.6+-4.0%. By mechanical polishing the surfac...

  16. Detection of high energy muons with sub-20 ps timing resolution using L(Y)SO crystals and SiPM readout

    Science.gov (United States)

    Benaglia, A.; Gundacker, S.; Lecoq, P.; Lucchini, M. T.; Para, A.; Pauwels, K.; Auffray, E.

    2016-09-01

    Precise timing capability will be a key aspect of particle detectors at future high energy colliders, as the time information can help in the reconstruction of physics events at the high collision rate expected there. Other than being used in detectors for PET, fast scintillating crystals coupled to compact Silicon Photomultipliers (SiPMs) constitute a versatile system that can be exploited to realize an ad-hoc timing device to be hosted in a larger high energy physics detector. In this paper, we present the timing performance of LYSO:Ce and LSO:Ce codoped 0.4% Ca crystals coupled to SiPMs, as measured with 150 GeV muons at the CERN SPS H2 extraction line. Small crystals, with lengths ranging from 5 mm up to 30 mm and transverse size of 2 × 2mm2 or 3 × 3mm2 , were exposed to a 150 GeV muon beam. SiPMs from two different companies (Hamamatsu and FBK) were used to detect the light produced in the crystals. The best coincidence time resolution value of (14.5 ± 0.5) ps , corresponding to a single-detector time resolution of about 10 ps, is demonstrated for 5 mm long LSO:Ce,Ca crystals coupled to FBK SiPMs, when time walk corrections are applied.

  17. Active Power Deficit Estimation in Presence of Renewable Energy Sources

    DEFF Research Database (Denmark)

    Hoseinzadeh, Bakhtyar; Silva, Filipe Miguel Faria da; Bak, Claus Leth

    2015-01-01

    following outage of SMs during cascading events. Therefore, the active power deficit following the disturbance/s may not be properly estimated by existing conventional System Frequency Response (SFR) methods in which the total inertia of the power system is required to be known. In this paper, the actual......The inertia of the power system is reduced in the presence of Renewable Energy Sources (RESs) due to their low or even no contribution in the inertial response as it is inherently available in the Synchronous Machines (SMs). The total inertia of the grid becomes unknown or at least uncertain...... active power deficit is estimated independent of grid inertia, type and number of occurred cascading events after each Load Shedding (LS) stage using shed load amount, pre-shed and post-shed Rate of Change of Frequency (ROCOF). Numerical simulations conducted on IEEE 39 bus standard test system in Dig...

  18. Mixed crystal organic scintillators

    Science.gov (United States)

    Zaitseva, Natalia P; Carman, M Leslie; Glenn, Andrew M; Hamel, Sebastien; Hatarik, Robert; Payne, Stephen A; Stoeffl, Wolfgang

    2014-09-16

    A mixed organic crystal according to one embodiment includes a single mixed crystal having two compounds with different bandgap energies, the organic crystal having a physical property of exhibiting a signal response signature for neutrons from a radioactive source, wherein the signal response signature does not include a significantly-delayed luminescence characteristic of neutrons interacting with the organic crystal relative to a luminescence characteristic of gamma rays interacting with the organic crystal. According to one embodiment, an organic crystal includes bibenzyl and stilbene or a stilbene derivative, the organic crystal having a physical property of exhibiting a signal response signature for neutrons from a radioactive source.

  19. Feedback from Active Galactic Nuclei: Energy- versus momentum-driving

    CERN Document Server

    Costa, Tiago; Haehnelt, Martin G

    2014-01-01

    We employ hydrodynamical simulations using the moving-mesh code AREPO to investigate the role of energy and momentum input from Active Galactic Nuclei (AGN) in driving large-scale galactic outflows. We start by reproducing analytic solutions for both energy- and momentum-driven outflowing shells in simulations of a spherical isolated dark matter potential with gas in hydrostatic equilibrium and with no radiative cooling. We confirm that for this simplified setup, galactic outflows driven by a momentum input rate of order L_Edd/c can establish an M_BH - sigma relation with slope and normalisation similar to that observed. We show that momentum input at a rate of L_Edd/c is however insufficient to drive efficient outflows once cooling and gas inflows as predicted by cosmological simulations at resolved scales are taken into account. We argue that observed large-scale AGN-driven outflows are instead likely to be energy-driven and show that such outflows can reach momentum fluxes exceeding 10 L_Edd/c within the i...

  20. Redox Active Polymers as Soluble Nanomaterials for Energy Storage.

    Science.gov (United States)

    Burgess, Mark; Moore, Jeffrey S; Rodríguez-López, Joaquín

    2016-11-15

    It is an exciting time for exploring the synergism between the chemical and dimensional properties of redox nanomaterials for addressing the manifold performance demands faced by energy storage technologies. The call for widespread adoption of alternative energy sources requires the combination of emerging chemical concepts with redesigned battery formats. Our groups are interested in the development and implementation of a new strategy for nonaqueous flow batteries (NRFBs) for grid energy storage. Our motivation is to solve major challenges in NRFBs, such as the lack of membranes that simultaneously allow fast ion transport while minimizing redox active species crossover between anolyte (negative electrolyte) and catholyte (positive electrolyte) compartments. This pervasive crossover leads to deleterious capacity fade and materials underutilization. In this Account, we highlight redox active polymers (RAPs) and related polymer colloids as soluble nanoscopic energy storing units that enable the simple but powerful size-exclusion concept for NRFBs. Crossover of the redox component is suppressed by matching high molecular weight RAPs with simple and inexpensive nanoporous commercial separators. In contrast to the vast literature on the redox chemistry of electrode-confined polymer films, studies on the electrochemistry of solubilized RAPs are incipient. This is due in part to challenges in finding suitable solvents that enable systematic studies on high polymers. Here, viologen-, ferrocene- and nitrostyrene-based polymers in various formats exhibit properties that make amenable their electrochemical exploration as solution-phase redox couples. A main finding is that RAP solutions store energy efficiently and reversibly while offering chemical modularity and size versatility. Beyond the practicality toward their use in NRFBs, the fundamental electrochemistry exhibited by RAPs is fascinating, showing clear distinctions in behavior from that of small molecules. Whereas