Sample records for ni2 bis-u-hydroxo dimer

  1. Magnetic Properties of Porous Metal-Organic Frameworks: Ni2(BODC)2(TED) and Ni2(BDC)2(TED) (United States)

    Hamida, Youcef; Danilovic, Dusan; Lin, Chyan; Yuen, Tan; Li, Kunhao; Padmanabhan, Moothetty; Li, Jing


    Results of χ(T), M(H), and heat capacity C(T) measurements on two Ni dimer based porous materials Ni2(BODC)2(TED) and Ni2(BDC)2(TED) are reported. These materials form a tetragonal crystal structure of space group P4/ncc with a=b = 14.9 å and c = 19.4 å and Ni-Ni separation of 2.61å within the dimer. Magnetic data of Ni2(BODC)2(TED) revealed a ferromagnetic-like transition at about 17 K with θ = 8 K, and a coercivity field of 1700 G was observed in the hysteresis curve. Though isostructural to Ni2(BODC)2(TED), χ(T) and M(H) results of Ni2(BDC)2(TED) showed an antiferromagnetic transition at 10 K with θ = - 132 K, and no hysteresis was observed. Although specific heat data C(T) showed no clear transition in both compounds, nonlinear behavior is clearly seen in C/T vs. T plots, and a fit to the electron and phonon contributions to C(T) gives a large heavy-fermion-like γ in both cases. A model for the magnetic interactions is proposed and a comparison to the Cu and Co analogues is also made.

  2. Magnetic susceptibility, specific heat and magnetic structure of CuNi2(PO4)2

    International Nuclear Information System (INIS)

    Escobal, Jaione; Pizarro, Jose L.; Mesa, Jose L.; Larranaga, Aitor; Fernandez, Jesus Rodriguez; Arriortua, Maria I.; Rojo, Teofilo


    The CuNi 2 (PO 4 ) 2 phosphate has been synthesized by the ceramic method at 800 deg. C in air. The crystal structure consists of a three-dimensional skeleton constructed from MO 4 (M II =Cu and Ni) planar squares and M 2 O 8 dimers with square pyramidal geometry, which are interconnected by (PO 4 ) 3- oxoanions with tetrahedral geometry. The magnetic behavior has been studied on powdered sample by using susceptibility, specific heat and neutron diffraction data. The bimetallic copper(II)-nickel(II) orthophosphate exhibits a three-dimensional magnetic ordering at, approximately, 29.8 K. However, its complex crystal structure hampers any parametrization of the J-exchange parameter. The specific heat measurements exhibit a three-dimensional magnetic ordering (λ-type) peak at 29.5 K. The magnetic structure of this phosphate shows ferromagnetic interactions inside the Ni 2 O 8 dimers, whereas the sublattice of Cu(II) ions presents antiferromagnetic couplings along the y-axis. The change of the sign in the magnetic unit-cell, due to the [1/2, 0, 1/2] propagation vector determines a purely antiferromagnetic structure. - Graphical abstract: Magnetic structure of CuNi2(PO4)2

  3. Magnetic properties of a metal-organic porous network [Ni2(BODC)2(TED) (United States)

    Yuen, Tan; Danilovic, D.; Li, Kunhao; Li, Jing


    A new material [Ni2(BODC)2(TED)], (BODC =4,4'-bicyclo[2.2.2]octane dicarboxylate and TED =triethylene-4,4'-diamine), which is a guest-free, porous metal-organic coordination network, has been successfully synthesized. The crystal structure of this compound is tetragonal with the space group P4/mmm. It is a three-dimensional network that can be deconstructed into rectangular gridlike layers along ab planes. These planes are formed by BODC and Zn2O4 paddle-wheel-like clusters, and the TED ligands from the axial directions of the paddle-wheels connect the layers into a three-dimesional structure. There are no guest molecules found in the pores. The shortest Ni-Ni distance within the paddle wheel is found to be 2.613Å. Magnetic susceptibility χ(T )=M(T)/H and isothermal magnetization M(H ) measurements have been measured on powder samples of this compound. The results of χ(T ) show that there is a rapid increase in the susceptibility below 20K due to a spontaneous ordering of the Ni2+ moments. The effective moment μeff of Ni2+ is about 2.20μB at room temperature. The M(H ) result at 1.8K shows a clear hysteresis with a coercivity of Hcoe≈1700G. The behavior of this compound is discussed in terms of Ni-Ni coupling within the Ni dimers and dimer chains.

  4. Liquid crystal dimers

    CERN Document Server

    Kumar Pal, Santanu


    This book covers in-depth discussion of design principles, synthesis and thermal behavior of all types of liquid crystal (LC) dimers. The text presents recent advances in the field of LC dimers consisting of different mesogenic units such as calamitic, discotic and bent-core molecules. It starts with a chapter on the introduction of liquid crystal dimers, including their odd-even behavior, basic classification of dimers and common mesophases in dimers. The text shows how the molecular architectures are being used to develop new materials to study a range of interesting phenomena such as the biaxial nematic phase containing rod-like and disc-like mesogenic units. Finally, the text presents perspectives related to technological relevance of these dimers such as dopants in LC display mixtures exhibiting faster relaxation time, strong flexoelectric coupling and others to effect control over the properties of these materials.

  5. Using DR52c/Ni2+ mimotope tetramers to detect Ni2+ reactive CD4+ T cells in patients with joint replacement failure. (United States)

    Zhang, Yan; Wang, Yang; Anderson, Kirsten; Novikov, Andrey; Liu, Zikou; Pacheco, Karin; Dai, Shaodong


    T cell mediated hypersensitivity to nickel (Ni 2+ ) is one of the most common causes of allergic contact dermatitis. Ni 2+ sensitization may also contribute to the failure of Ni 2+ containing joint implants, and revision to non-Ni 2+ containing hardware can be costly and debilitating. Previously, we identified Ni 2+ mimotope peptides, which are reactive to a CD4 + T cell clone, ANi2.3 (Vα1, Vβ17), isolated from a Ni 2+ hypersensitive patient with contact dermatitis. This T cell is restricted to the major histocompatibility complex class II (MHCII) molecule, Human Leukocyte Antigen (HLA)-DR52c (DRA, DRB3*0301). However, it is not known if Ni 2+ induced T cell responses in sensitized joint replacement failure patients are similar to subjects with Ni 2+ induced contact dermatitis. Here, we generated DR52c/Ni 2+ mimotope tetramers, and used them to test if the same Ni 2+ T cell activation mechanism could be generalized to Ni 2+ sensitized patients with associated joint implant failure. We confirmed the specificity of these tetramers by staining of ANi2.3T cell transfectomas. The DR52c/Ni 2+ mimotope tetramer detected Ni 2+ reactive CD4 + T cells in the peripheral blood mononuclear cells (PBMC) of patients identified as Ni 2+ sensitized by patch testing and a positive Ni 2+ LPT. When HLA-typed by a DR52 specific antibody, three out of four patients were DR52 positive. In one patient, Ni 2+ stimulation induced the expansion of Vβ17 positive CD4 + T cells from 0.8% to 13.3%. We found that the percentage of DR52 positivity and Vβ17 usage in Ni 2+ sensitized joint failure patients are similar to Ni sensitized skin allergy patients. Ni 2+ independent mimotope tetramers may be a useful tool to identify the Ni 2+ reactive CD4 + T cells. Copyright © 2017 Elsevier Inc. All rights reserved.

  6. Mixed dimers, ch. 7

    International Nuclear Information System (INIS)

    Deursen, A.P.J. van; Reuss, J.


    An attempt has been made to detect mixed dimers in nozzle beams of mixtures; NeAr and HeNe dimers were observed with sufficient intensity to determine the total collision cross section. A similar attempt for H 2 Ar was partially hampered by the circumstance that the corresponding HAr + ion must be detected on the wing of the thousand times larger Ar + peak. The search for H 2 He, H 2 Ne and HeAr dimers was not successful, due to masking ion peaks, H 5 + for HHe + , 21 Ne + for H 20 Ne + , and CO 2 + for HeAr + . (Auth.)

  7. 2-Ethynylpyridine dimers

    DEFF Research Database (Denmark)

    Bakarić, Danijela; Spanget-Larsen, Jens


    are used to study possible 2-EP dimer structures as well as their distribution in an inert solvent such as tetrachloroethene. Experimentally, the ≡C–H stretching vibration of the 2-EPmonomer absorbs close to 3300 cm−1, whereas a broad band withmaximum around 3215 cm−1 emerges as the concentration rises...... model with counterpoise correction predict that the two most stable dimers are of the pi-stacked variety, closely followed by dimers with intermolecular ≡C–H···N hydrogen bonding; the predicted red shifts of the ≡C–H stretching wavenumbers due to hydrogen bonding are in the range 54 – 120 cm–1...

  8. D-dimer Test (United States)

    ... 1997). Taber's Cyclopedic Medical Dictionary. F.A. Davis Company, Philadelphia, PA [18th Edition]. Pagana, Kathleen D. & Pagana, ... . Titus, K. (2003 January). Identity crisis persists: which D-dimer? CAP Today , In the ...

  9. Reduction mechanism of Ni2+ into Ni nanoparticles prepared from ...

    Indian Academy of Sciences (India)

    journal of. March 2009 physics pp. 577–586. Reduction mechanism of Ni2+ into Ni ..... and at high field, no domain wall is available and hence, the system becomes a .... [23] J Ding, T Tsuzuki, P G McCormick and R Street, J. Phys. D: Appl.

  10. Dimers in nucleating vapors (United States)

    Lushnikov, A. A.; Kulmala, M.


    The dimer stage of nucleation may affect considerably the rate of the nucleation process at high supersaturation of the nucleating vapor. Assuming that the dimer formation limits the nucleation rate, the kinetics of the particle formation-growth process is studied starting with the definition of dimers as bound states of two associating molecules. The partition function of dimer states is calculated by summing the Boltzmann factor over all classical bound states, and the equilibrium population of dimers is found for two types of intermolecular forces: the Lennard-Jones (LJ) and rectangular well+hard core (RW) potentials. The principle of detailed balance is used for calculating the evaporation rate of dimers. The kinetics of the particle formation-growth process is then investigated under the assumption that the trimers are stable with respect to evaporation and that the condensation rate is a power function of the particle mass. If the power exponent λ=n/(n+1) (n is a non-negative integer), the kinetics of the process is described by a finite set of moments of particle mass distribution. When the characteristic time of the particle formation by nucleation is much shorter than that of the condensational growth, n+2 universal functions of a nondimensional time define the kinetic process. These functions are calculated for λ=2/3 (gas-to-particle conversion in the free molecular regime) and λ=1/2 (formation of islands on surfaces).

  11. Photoionization of helium dimers

    International Nuclear Information System (INIS)

    Havermeier, Tilo


    The helium dimer is one of the most weakly bound systems in the universe. This makes it an interesting quantum mechanical object for investigation. These Van der Waals Clusters can be produced in an expansion of a cryogenic gas jet through a small nozzle into vacuum. In the present experiment we examine the interaction of He dimers with synchrotron radiation at an energy range from 64 to 78 eV. We observed different pathways leading to single ionization of both He atoms of the dimer compound. This two close standing ions begin now to dissociate in cause of their coulomb potential. All charged fragments were detected in coincidence with a COLTRIMS system. Especially Interatomic Coulombic Decay (ICD) and the two step process (TS1) were clearly identified. Furthermore a distribution of the internuclear distance was obtained from the measured Kinetic Energy Release (KER). (orig.)

  12. Electronic structure of Ni-- and Ni2--ethylene cluster complexes

    International Nuclear Information System (INIS)

    Basch, H.; Newton, M.D.; Moskowitz, J.W.


    The electronic structure of metal cluster--ethylene complexes has been investigated by carrying out ab initio bonding pair-correlated, self-consistent field, and configuration interaction (CI) calculations on the NiC 2 H 4 and Ni 2 C 2 H 4 species. The π-NiC 2 H 4 and π-Ni 2 C 2 H 4 cluster complexes are found to be bound, the former only with CI, while disigma-Ni 2 C 2 H 4 has only a repulsive Ni 2 --C 2 H 4 ground state potential curve. The bonding in the π-type cluster complexes can be described as follows: The metal atom configuration is 3d 9 4s 1 with the 4s hybridized (by the metal 4p) away from the ethylene molecule, thereby allowing the π orbital to form a dative sigma bond with the metal atom. The bonding interaction is promoted by the presence of a second nickel atom behind the first one, leading to a 4s orbital electron deficiency of the bonded nickel atom and thus making this nickel atom a better electron acceptor. Back donation from the occupied metal 3d into the ethylene π* molecular orbital also takes place to some extent, and thus both features of the classical Dewar--Chatt--Duncanson model are observed. The π-Ni 2 C 2 H 4 species is analyzed in terms of the addition of a bare nickel atom to a π-NiC 2 H 4 cluster complex, with concomitant stabilization of the orbitals of the bonded nickel atom. A study of the excited electronic states of π-NiC 2 H 4 shows that low-lying 4s→π* and 3d→π* (M→L) charge transfer transitions are predicted. The former is not observed experimentally, probably due to the diffuse nature of the 4s orbital. The relationship between small cluster--ethylene complex systems and ethylene chemisorption on a nickel metal surface is discussed

  13. Polarized neutron study of TbNi2

    International Nuclear Information System (INIS)

    Givord, D.; Givord, F.; Gignoux, D.; Koehler, W.C.; Moon, R.M.


    Neutron diffraction experiments have been carried out on a TbNi 2 single crystal. Below the Curie temperature, 42 K, a magnetic contribution is observed only on nuclear scattering peaks. Therefore, the terbium atoms form a ferromagnetic structure. Polarized neutron measurements performed in the paramagnetic state, in an applied magnetic field of 57 kOe, reveal a non-uniform polarization of the conduction band. Within the experimental accuracy, no 3d magnetic moment is observed on nickel atoms. This result is consistent with the assumption of rare earth magnetic ordering occurring through the polarization of conduction electrons. (author)

  14. Magnetic excitations in modulated PrNi2Si2

    International Nuclear Information System (INIS)

    Blanco, J.A.; Nicklow, R.M.; Schmitt, D.


    The magnetic excitations in a single crystal of PrNi 2 Si 2 have been studied by inelastic neutron scattering. Dispersion curves have been followed through the centered tetragonal Brillouin zone. In the paramagnetic phase, at 39 K, the lowest energy magnetic branch exhibits an important dispersion ranging from 1.9 to 3.5 meV, the minimum energy occuring at the wave vector of the ordered phase; from the observed dispersion the inter-ionic isotropic bilinear exchange parameters are deduced. At 4.2 K, in the modulated phase, the same branch presents a dispersion slightly larger, but not significantly different

  15. Alkane dimers interaction

    DEFF Research Database (Denmark)

    Ferrighi, Lara; Madsen, Georg Kent Hellerup; Hammer, Bjørk


    The interaction energies of a series of n-alkane dimers, from methane to decane, have been investigated with Density Functional Theory (DFT), using the MGGA-M06-L density functional. The results are compared both to the available wavefunction-based values as well as to dispersion corrected DFT...... values. The MGGA-M06-L density functional is a semi-local functional designed and has proven to provide accurate estimates of dispersion interactions for several systems at moderate computational cost. In the present application, it reproduces the trends obtained by the more expensive wavefunction...

  16. Superconducting properties of Zr1+xNi2-xGa and Zr1-xNi2+xGa Heusler compounds

    Directory of Open Access Journals (Sweden)

    Saad Alzahrani


    Full Text Available The superconducting properties of a series of Zr1+xNi2-xGa and Zr1-xNi2+xGa compounds have been investigated by x-ray diffraction, electrical resistivity, dc magnetization, and ac susceptibility measurements. While the parent compound, ZrNi2Ga, exhibited the cubic L21 Heusler structure, multiple non-cubic structures formed in the Zr and Ni rich doped materials. For x ≤ 0.3, all Zr1-xNi2+xGa compounds demonstrated superconducting behavior, but no superconductivity was observed in the Zr1+xNi2-xGa alloys for x > 0.2. The magnetization data revealed that all materials in both Zr1+xNi2-xGa and Zr1-xNi2+xGa series exhibited type-II superconductivity. With increasing doping concentration x, the paramagnetic ordering were enhanced in both systems while the superconducting properties were found to weaken. The observations are discussed considering the structural disorders in the systems.

  17. Synthesis of Ni2B nanoparticles by RF thermal plasma for fuel cell catalyst

    International Nuclear Information System (INIS)

    Cheng, Y; Tanaka, M; Watanabe, T; Choi, S Y; Shin, M S; Lee, K H


    The catalyst of Ni 2 B nanoparticles was successfully prepared using nickel and boron as precursors with the quenching gas in radio frequency thermal plasmas. The generating of Ni 2 B needs adequate reaction temperature and boron content in precursors. The quenching gas is beneficial for the synthesis of Ni 2 B in RF thermal plasma. The effect of quenching rate, powder feed rate and boron content in feeding powders on the synthesis of nickel boride nanoparticles was studied in this research. The high mass fraction of 28 % of Ni 2 B nanoparticles can be generated at the fixed initial composition of Ni:B = 2:3. Quenching gas is necessary in the synthesis of Ni 2 B nanoaprticles. In addition, the mass fraction of Ni 2 B increases with the increase of quenching gas flow rate and powder feed rate

  18. Selective amine catalysed steroidal dimerization

    Indian Academy of Sciences (India)

    of cholesterol is the formation of a green colour in concentrated sulphuric acid, and this was shown to be due to a polyenyl steroidal dimer carbocation.7–9 Many dimeric and oligomeric steroids exhibit interesting micellular, detergent and liquid crystal behaviour.10,11. Most of the steroidal dimmers are also well-known.

  19. Scanning tunneling microscopy and spectroscopy studies of the heavy-electron superconductor TlNi2Se2 (United States)

    Wilfert, Stefan; Schmitt, Martin; Schmidt, Henrik; Mauerer, Tobias; Sessi, Paolo; Wang, Hangdong; Mao, Qianhui; Fang, Minghu; Bode, Matthias


    We report on the structural and superconducting electronic properties of the heavy-electron superconductor TlNi2Se2 . By using a variable-temperature scanning tunneling microscopy (VT-STM) the coexistence of (√{2 }×√{2 }) R 45∘ and (2 ×1 ) surface reconstructions is observed. Similar to earlier observations on the "122" family of Fe-based superconductors, we find that their respective surface fraction strongly depends on the temperature during cleavage, the measurement temperature, and the sample's history. Cleaving at low temperature predominantly results in the (√{2 }×√{2 }) R 45∘ -reconstructed surface. A detailed analysis of the (√{2 }×√{2 }) R 45∘ -reconstructed domains identifies (2 ×1 ) -ordered dimers, tertramers, and higher order even multimers as domain walls. Higher cleaving temperatures and the warming of low-temperature-cleaved samples increases the relative weight of the (2 ×1 ) surface reconstruction. By slowly increasing the sample temperature Ts inside the VT-STM we find that the (√{2 }×√{2 }) R 45∘ surface reconstructions transforms into the (2 ×1 ) structure at Ts=123 K. We identify the polar nature of the TlNi2Se2 (001) surface as the most probable driving mechanism of the two reconstructions, as both lead to a charge density ρ =0.5 e- , thereby avoiding divergent electrostatic potentials and the resulting "polar catastrophe." Low-temperature scanning tunneling spectroscopy (STS) performed with normal metal and superconducting probe tips shows a superconducting gap which is best fit with an isotropic s wave. We could not detect any correlation between the local surface reconstruction, suggesting that the superconductivity is predominantly governed by TlNi2Se2 bulk properties. Correspondingly, temperature- and field-dependent data reveal that both the critical temperature and critical magnetic field are in good agreement with bulk values obtained earlier from transport measurements. In the superconducting state

  20. Neutron diffraction studies of Ho1-xYxNi2B2C compounds

    DEFF Research Database (Denmark)

    Chang, L.J.; Tomy, C.V.; Paul, D.M.K.


    Neutron diffraction measurements have been carried out to investigate the nature of magnetic ordering in Ho(1-x)Y(x)Ni(2)B(2)C (x = 0, 0.1 and 0.2) compounds. HoNi(2)B(2)C shows a complex type of magnetic ordering below the superconducting transition, with a commensurate antiferromagnetic ordering...

  1. Acridine-based fluorescence chemosensors for selective sensing of Fe3+ and Ni2+ ions (United States)

    Wang, Chaoyu; Fu, Jiaxin; Yao, Kun; Xue, Kun; Xu, Kuoxi; Pang, Xiaobin


    Two novel acridine-based fluorescence chemosensors (L1 and L2) were prepared and their metal ions sensing properties were investigated. L1 (L2) exhibited an excellent selective fluorescence response toward Fe3+ (Ni2+) and the stoichiometry ratio of L1-Fe3+ and L2-Ni2+ were 1:1. The detection limits of L1 and L2 were calculated by the fluorescence titration to be 4.13 μM and 1.52 μM, respectively, which were below the maximum permissive level of Fe3+ and Ni2+ ions in drinking water set by the EPA. The possible mechanism of the fluorescence detection of Fe3+ and Ni2+ had been proposed according to the analysis of Job's plot, IR spectra and ESI-MS. The determination of Fe3+ and Ni2+ ions in living cells had been applied successfully.

  2. Bioaccumulation, distribution and retention of 63Ni2+ in the brown trout (Salmo trutta)

    International Nuclear Information System (INIS)

    Tjaelve, Hans; Gottofrey, James; Borg, Kathleen


    Brown trout, Salmo trutta, were exposed to water containing 0.1 or 10 μgl -1 of 63 Ni 2+ for 1 or 3 weeks. Additional trout were exposed to 0.1 or 10 μgl -1 of 63 Ni 2+ during 3 weeks followed by a 1- or 3-week period without exposure to the metal. At termination of the experimental periods the uptake and distribution of the 63 Ni 2+ in the fishes were determined by whole-body autoradiography and liquid scintillation spectrometry. The average whole-fish concentration of 63 Ni 2+ in the fishes was about 3 times higher than the concentration of 6 Ni 2+ in the water after 1 week's exposure and about 7-8 times higher than in the water after three weeks' exposure. Our results show that there is a moderate bioaccumulation of nickel by fishes from the water. (author)

  3. Collisional properties of weakly bound heteronuclear dimers

    NARCIS (Netherlands)

    Marcelis, B.; Kokkelmans, S.J.J.M.F.; Shlyapnikov, G.V.; Petrov, D.S.


    We consider collisional properties of weakly bound heteronuclear molecules (dimers) formed in a two-species mixture of atoms with a large mass difference. We focus on dimers containing light fermionic atoms as they manifest collisional stability due to an effective dimer-dimer repulsion originating

  4. 161Dy Moessbauer spectroscopy of the intermetallic compounds DyNi2Si2, DyNi2Ge2 and DyAg2Si2

    International Nuclear Information System (INIS)

    Onodera, Hideya; Murata, Akifumi; Koizuka, Masaaki; Ohashi, Masayoshi; Yamaguchi, Yasuo


    161 Dy Moessbauer spectroscopic study has been performed on DyNi 2 Si 2 , DyNi 2 Ge 2 and DyAg 2 Si 2 in order to clarify microscopic properties of antiferromagnets with incommensurate and sinusoidally moment-modulated structure. The experiments were done using the standard 161 Tb Moessbauer sources prepared by neutron irradiation at the Japan Material Testing Reactor. The Moessbauer spectra of DyNi 2 Si 2 are analyzed satisfactorily by a single set of hyperfine parameters, and hence the sinusoidal moment-modulation is considered to be realized through a distribution of spin relaxation rate. The broadened spectra of DyNi 2 Ge 2 are fitted tentatively by three subspectra. It seems for DyNi 2 Ge 2 that the incommensurate arrangement of Dy moments differed in magnitude as well as the distribution of spin relaxation rate originates the moment modulation. The fact that the spectrum of DyAg 2 Si 2 at 3 K consists of two distinct subspectra ensures the complicated antiferromagnetic structure where two kinds of Dy moments differed in magnitude are arranged noncollinearly. (author)

  5. Remediation of Ni(2+)-contaminated water using iron powder and steel manufacturing byproducts. (United States)

    Jin, Jian; Zhao, Wei-Rong; Xu, Xin-Hua; Hao, Zhi-Wei; Liu, Yong; He, Ping; Zhou, Mi


    Steel manufacturing byproducts and commercial iron powders were tested in the treatment of Ni(2+)-contaminated water. Ni2+ is a priority pollutant of some soils and groundwater. The use of zero-valent iron, which can reduce Ni2+ to its neural form appears to be an alternative approach for the remediation of Ni(2+)-contaminated sites. Our experimental data show that the removal efficiencies of Ni2+ were 95.15% and 94.68% at a metal to solution ratio of 20 g/L for commercial iron powders and the steel manufacturing byproducts in 60 min at room temperature, respectively. The removal efficiency reached 98.20% when the metal to solution ratio was 40 g/L for commercial iron powders. Furthermore, we found that the removal efficiency was also largely affected by other factors such as the pHs of the treated water, the length of time for the metal to be in contact with the Ni(2+)-contaminated water, initial concentrations of metal solutions, particle sizes and the amount of iron powders. Surprisingly, the reaction temperature appeared to have little effect on the removal efficiency. Our study opens the way to further optimize the reaction conditions of in situ remediation of Ni2+ or other heavy metals on contaminated sites.

  6. Neutron diffraction studies of magnetic ordering in superconducting ErNi2B2C and TmNi2B2C in an applied magnetic field

    DEFF Research Database (Denmark)

    Toft, Katrine Nørgaard

    The field-induced magnetic structures of ErNi2B2C and TmNi2B2C in are especially interesting because the field suppresses the superconducting order parameter and therefore the magnetic properties can be studied while varying the strength ofsuperconductivity. ErNi2B2C: For magnetic fields along all.......483,0,0). The appearance of the QN phase wasinitially believed to be caused by the suppression of superconductivity. This suppression should make it favorable to create a magnetic order with a Q-vector determined by the maximum in the magnetic susceptibility at the Fermi surface nesting vector QN.The phase diagram...... three symmetry directions, the observed magnetic structures have a period corresponding to the Fermi surface nesting structure. The phase diagrams present all the observed magnetic structures.Two results remain unresolved: 1. When applying the magnetic field along [010], the minority domain (QNB = (0,Q...

  7. Microstructural investigations of Ni and Ni2Al3 coatings exposed in biomass power plants

    DEFF Research Database (Denmark)

    Wu, D. L.; Dahl, K. V.; Christiansen, T. L.


    The present work investigates the corrosion resistance of Ni and Ni2Al3 coated austenitic stainless steel (TP347H) tubes, which were exposed in a biomass-fired boiler with an outlet steam temperature of 540 °C for 6757 h. The Ni2Al3 coating was produced by electroplating Ni followed by low...... temperature pack cementation. After exposure, microstructural investigations were performed by light optical and electron microscopy (SEM-EDS). Electroplated Ni coatings were not protective in straw firing power plants and exhibited similar corrosion morphology as uncoated tubes. For Ni2Al3 coatings...

  8. Kinetics of reaction between Mu and Ni"2"+ in superheated water

    International Nuclear Information System (INIS)

    Legate, G.; Alcorn, C.; Brodovitch, J.-C.; Ghandi, K.; Percival, P.W.


    Rates of spin exchange of muonium with Ni"2"+ in sub and supercritical D_2O were investigated using muon spin spectroscopy (μSR). The procedure for determining rate constants of muonium reactions is described. Then, results for the reaction of muonium with Ni"2"+ in D_2O are compared to previous data obtained for Ni"2"+ in H_2O. The rate constants are presented as functions of temperature, pressure, viscosity and density to explore possible contributions to the solvent isotope effects. (author)

  9. Adventures in holographic dimer models

    International Nuclear Information System (INIS)

    Kachru, Shamit; Karch, Andreas; Yaida, Sho


    We abstract the essential features of holographic dimer models, and develop several new applications of these models. Firstly, semi-holographically coupling free band fermions to holographic dimers, we uncover novel phase transitions between conventional Fermi liquids and non-Fermi liquids, accompanied by a change in the structure of the Fermi surface. Secondly, we make dimer vibrations propagate through the whole crystal by way of double trace deformations, obtaining nontrivial band structure. In a simple toy model, the topology of the band structure experiences an interesting reorganization as we vary the strength of the double trace deformations. Finally, we develop tools that would allow one to build, in a bottom-up fashion, a holographic avatar of the Hubbard model.

  10. Magnetism and superconductivity in ErNi2B2C

    Indian Academy of Sciences (India)

    in modulation vector and harmonic content. Studies of the vortex lattice show the presence of a 45. ◦ reorientation transition and a distorted hexagonal to square transition as a function of applied field. Further distortions of the vortex lattice occur at TN, but no changes are seen at TF. Keywords. (RE)Ni2B2C; ErNi2B2C; vortex ...

  11. Study of DNA Origami Dimerization and Dimer Dissociation Dynamics and of the Factors that Limit Dimerization. (United States)

    Liber, Miran; Tomov, Toma E; Tsukanov, Roman; Berger, Yaron; Popov, Mary; Khara, Dinesh C; Nir, Eyal


    Organizing DNA origami building blocks into higher order structures is essential for fabrication of large structurally and functionally diverse devices and molecular machines. Unfortunately, the yields of origami building block attachment reactions are typically not sufficient to allow programed assembly of DNA devices made from more than a few origami building blocks. To investigate possible reasons for these low yields, a detailed single-molecule fluorescence study of the dynamics of rectangular origami dimerization and origami dimer dissociation reactions is conducted. Reactions kinetics and yields are investigated at different origami and ion concentrations, for different ion types, for different lengths of bridging strands, and for the "sticky end" and "weaving welding" attachment techniques. Dimerization yields are never higher than 86%, which is typical for such systems. Analysis of the dynamic data shows that the low yield cannot be explained by thermodynamic instability or structural imperfections of the origami constructs. Atomic force microscopy and gel electrophoresis evidence reveal self-dimerization of the origami monomers, likely via blunt-end interactions made possible by the presence of bridging strands. It is suggested that this mechanism is the major factor that inhibits correct dimerization and means to overcome it are discussed. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Interconnected Ni_2P nanorods grown on nickel foam for binder free lithium ion batteries

    International Nuclear Information System (INIS)

    Li, Qin; Ma, Jingjing; Wang, Huijun; Yang, Xia; Yuan, Ruo; Chai, Yaqin


    Herein, we report a moderate and simple approach to synthesize nickel phosphide nanorods on nickel foam (Ni_2P/NF), which was employed as anode material for lithium ion batteries (LIBs). In this paper, interconnected Ni_2P nanorods were fabricated through hydrothermal treatment of NF and subsequently by high temperature phosphating. NF is not only regarded as nickel source and metal current collector, but also as a support to grow electro-active material (Ni_2P). Therefore, Ni_2P/NF could act as a self-supported working electrode for LIBs without any extra addition of cohesive binders. Moreover, benefiting from the conductive capacity of Ni_2P/NF, the active compound behaved superior lithium storage performance and cycling reversibility during electrochemical cycling process. The Ni_2P/NF delivered excellent reversibility of 507 mAh g"−"1 at the current density of 50 mA g"−"1 after 100 cycles. This work may provide a potential method for preparation of metal phosphides as promising materials for LIBs, hydrogen evolution reaction (HER) or other fields.

  13. Reliable and cost effective design of intermetallic Ni2Si nanowires and direct characterization of its mechanical properties


    Seung Zeon Han; Joonhee Kang; Sung-Dae Kim; Si-Young Choi; Hyung Giun Kim; Jehyun Lee; Kwangho Kim; Sung Hwan Lim; Byungchan Han


    We report that a single crystal Ni2Si nanowire (NW) of intermetallic compound can be reliably designed using simple three-step processes: casting a ternary Cu-Ni-Si alloy, nucleate and growth of Ni2Si NWs as embedded in the alloy matrix via designing discontinuous precipitation (DP) of Ni2Si nanoparticles and thermal aging, and finally chemical etching to decouple the Ni2Si NWs from the alloy matrix. By direct application of uniaxial tensile tests to the Ni2Si NW we characterize its mechanica...

  14. Kinetics of DNA tile dimerization. (United States)

    Jiang, Shuoxing; Yan, Hao; Liu, Yan


    Investigating how individual molecular components interact with one another within DNA nanoarchitectures, both in terms of their spatial and temporal interactions, is fundamentally important for a better understanding of their physical behaviors. This will provide researchers with valuable insight for designing more complex higher-order structures that can be assembled more efficiently. In this report, we examined several spatial factors that affect the kinetics of bivalent, double-helical (DH) tile dimerization, including the orientation and number of sticky ends (SEs), the flexibility of the double helical domains, and the size of the tiles. The rate constants we obtained confirm our hypothesis that increased nucleation opportunities and well-aligned SEs accelerate tile-tile dimerization. Increased flexibility in the tiles causes slower dimerization rates, an effect that can be reversed by introducing restrictions to the tile flexibility. The higher dimerization rates of more rigid tiles results from the opposing effects of higher activation energies and higher pre-exponential factors from the Arrhenius equation, where the pre-exponential factor dominates. We believe that the results presented here will assist in improved implementation of DNA tile based algorithmic self-assembly, DNA based molecular robotics, and other specific nucleic acid systems, and will provide guidance to design and assembly processes to improve overall yield and efficiency.

  15. Dimers in Piecewise Temperleyan Domains (United States)

    Russkikh, Marianna


    We study the large-scale behavior of the height function in the dimer model on the square lattice. Richard Kenyon has shown that the fluctuations of the height function on Temperleyan discretizations of a planar domain converge in the scaling limit (as the mesh size tends to zero) to the Gaussian Free Field with Dirichlet boundary conditions. We extend Kenyon's result to a more general class of discretizations. Moreover, we introduce a new factorization of the coupling function of the double-dimer model into two discrete holomorphic functions, which are similar to discrete fermions defined in Smirnov (Proceedings of the international congress of mathematicians (ICM), Madrid, Spain, 2006; Ann Math (2) 172:1435-1467, 2010). For Temperleyan discretizations with appropriate boundary modifications, the results of Kenyon imply that the expectation of the double-dimer height function converges to a harmonic function in the scaling limit. We use the above factorization to extend this result to the class of all polygonal discretizations, that are not necessarily Temperleyan. Furthermore, we show that, quite surprisingly, the expectation of the double-dimer height function in the Temperleyan case is exactly discrete harmonic (for an appropriate choice of Laplacian) even before taking the scaling limit.

  16. Incommensurate magnetic modulations in the magnetic superconductor HoNi2B2C

    International Nuclear Information System (INIS)

    Schneider, M.; Zaharko, O.; Keller, L.; Allenspach, P.; Kreyssig, A.; Canfield, P.C.


    Full text: The borocarbide HoNi 2 B 2 C is an unconventional superconductor of particular interest, since long-range magnetism coexists and competes with superconductivity on a common energy range [1]. Our study is based on high quality single crystals of 11 B-substituted HoNi 2 B 2 C. The neutron diffraction investigations are devoted to two issues of specific relevance to HoNi 2 B 2 C. Firstly, the near re-entrant phase between 5K 2 B 2 C is more complicated than proposed so fare [2]. Furthermore we performed a spherical neutron polarimetry experiment to determine the two ICM magnetic structures of HoNi 2 B 2 C and neutron spectroscopy investigations to obtain the microscopic magnetic coupling parameters. All these studies resulted in quite a consistent and complete picture of magnetism in HoNi 2 B 2 C, however, we could not find clear evidence for a strong interaction between superconductivity and magnetism. (author)

  17. Hydrothermal synthesis of Ni_2P nanoparticle and its hydrodesulfurization of dibenzothiophene

    International Nuclear Information System (INIS)

    Zhao, Qi; Han, Yang; Huang, Xiang; Dai, Jinhui; Tian, Jintao; Zhu, Zhibin; Yue, Li


    Nanosized nickel phosphide (Ni_2P) has been synthesized via hydrothermal reaction with environmental-friendly red phosphorus and nickel chloride. The reaction mechanism has been studied by measurement techniques of IC, XRD ,TEM, EDS, and XPS. The results showed that the particle sizes of as-prepared Ni_2P are in nanoscale ranging from 10 to 30 nm. In hydrothermal reaction, red phosphorus reacts with water to its oxyacids, especially its hypophosphorous acid (or hypophosphite) which can reduce nickel chloride to nickel, and then metallic nickel will penetrate into the rest of red phosphorus to generate nano-Ni_2P. Furthermore, the catalytic performance of as-synthesized Ni_2P for the hydrodesulfurization of dibenzothiophene has been tested. It has been shown that the HDS reaction process over Ni_2P catalyst agrees well with the pseudo-first order kinetic equation, and the HDS conversion can reach up to 43.83% in 5 h with a stable increasing catalytic activity during the whole examination process.

  18. Investigation of protein adsorption performance of Ni2+-attached diatomite particles embedded in composite monolithic cryogels. (United States)

    Ünlü, Nuri; Ceylan, Şeyda; Erzengin, Mahmut; Odabaşı, Mehmet


    As a low-cost natural adsorbent, diatomite (DA) (2 μm) has several advantages including high surface area, chemical reactivity, hydrophilicity and lack of toxicity. In this study, the protein adsorption performance of supermacroporous composite cryogels embedded with Ni(2+)-attached DA particles (Ni(2+)-ADAPs) was investigated. Supermacroporous poly(2-hydroxyethyl methacrylate) (PHEMA)-based monolithic composite cryogel column embedded with Ni(2+)-ADAPs was prepared by radical cryo-copolymerization of 2-hydroxyethyl methacrylate (HEMA) with N,N'-methylene-bis-acrylamide (MBAAm) as cross-linker directly in a plastic syringe for affinity purification of human serum albumin (HSA) both from aqueous solutions and human serum. The chemical composition and surface area of DA was determined by XRF and BET method, respectively. The characterization of composite cryogel was investigated by SEM. The effect of pH, and embedded Ni(2+)-ADAPs amount, initial HSA concentration, temperature and flow rate on adsorption were studied. The maximum amount of HSA adsorption from aqueous solution at pH 8.0 phosphate buffer was very high (485.15 mg/g DA). It was observed that HSA could be repeatedly adsorbed and desorbed to the embedded Ni(2+)-ADAPs in poly(2-hydroxyethyl methacrylate) composite cryogel without significant loss of adsorption capacity. The efficiency of albumin adsorption from human serum before and after albumin adsorption was also investigated with SDS-PAGE analyses. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Rubidium dimers in paraffin-coated cells

    International Nuclear Information System (INIS)

    Acosta, V M; Windes, D; Corsini, E; Ledbetter, M P; Karaulanov, T; Budker, D; Jarmola, A; Auzinsh, M; Rangwala, S A; Jackson Kimball, D F


    Measurements were made to determine the density of rubidium dimer vapor in paraffin-coated cells. The number density of dimers and atoms in similar paraffin-coated and uncoated cells was measured by optical spectroscopy. Due to the relatively low melting point of paraffin, a limited temperature range of 43-80 0 C was explored, with the lower end corresponding to a dimer density of less than 10 7 cm -3 . With 1 min integration time, a sensitivity to dimer number density of better than 10 6 cm -3 was achieved. No significant difference in dimer density between the cells was observed.

  20. An X-ray absorption spectroscopy study of the interactions of Ni2+ with yeast enolase. (United States)

    Wang, S; Scott, R A; Lebioda, L; Zhou, Z H; Brewer, J M


    An x-ray absorption spectroscopy (XAS) study was carried out at pH 7.6 on solutions of Ni2+ and yeast enolase depleted of its physiological cofactor (Mg2+) in the presence or absence of substrate/product, the very strongly bound competitive inhibitor 2-phosphonoacetohydroxamate and Mg2+. Both "conformational" and "catalytic" Ni2+ are distorted octahedral in coordination, in agreement with several spectroscopic studies but in contrast to the coordination in the crystal at pH 6.0. The data are consistent with direct coordination of what must be the catalytic Ni2+ to the phosphate of the substrate, in agreement with some previous data but in disagreement with recent interpretations by other workers. The ligands around the metal ions obtained from the x-ray structure give simulated XAS spectra in good agreement with the observed spectra.

  1. Quantum efficiencies of near-infrared emission from Ni2+-doped glass-ceramics

    International Nuclear Information System (INIS)

    Suzuki, Takenobu; Arai, Yusuke; Ohishi, Yasutake


    A systematic method to evaluate potentials of Ni 2+ -doped transparent glass-ceramics as a new broadband optical gain media is presented. At first, near-infrared emission of various ceramics were investigated to explore the suitable crystalline phase to be grown in the glass-ceramics. The quantum efficiency of Ni 2+ near-infrared emission estimated by the Struck-Fonger analysis was higher than 95% for spinel-type structure gallate crystals MgGa 2 O 4 and LiGa 5 O 8 at room temperature. Transparent glass-ceramics containing Ni 2+ :LiGa 5 O 8 could be prepared and the quantum efficiency for the glass-ceramics was measured to be about 10%. This value shows a potential of Ni-doped transparent glass-ceramics as a broadband gain media

  2. Fiber optic D dimer biosensor (United States)

    Glass, Robert S.; Grant, Sheila A.


    A fiber optic sensor for D dimer (a fibrinolytic product) can be used in vivo (e.g., in catheter-based procedures) for the diagnosis and treatment of stroke-related conditions in humans. Stroke is the third leading cause of death in the United States. It has been estimated that strokes and stroke-related disorders cost Americans between $15-30 billion annually. Relatively recently, new medical procedures have been developed for the treatment of stroke. These endovascular procedures rely upon the use of microcatheters. These procedures could be facilitated with this sensor for D dimer integrated with a microcatheter for the diagnosis of clot type, and as an indicator of the effectiveness, or end-point of thrombolytic therapy.

  3. Singlet fission in pentacene dimers (United States)

    Zirzlmeier, Johannes; Lehnherr, Dan; Coto, Pedro B.; Chernick, Erin T.; Casillas, Rubén; Basel, Bettina S.; Thoss, Michael; Tykwinski, Rik R.; Guldi, Dirk M.


    Singlet fission (SF) has the potential to supersede the traditional solar energy conversion scheme by means of boosting the photon-to-current conversion efficiencies beyond the 30% Shockley–Queisser limit. Here, we show unambiguous and compelling evidence for unprecedented intramolecular SF within regioisomeric pentacene dimers in room-temperature solutions, with observed triplet quantum yields reaching as high as 156 ± 5%. Whereas previous studies have shown that the collision of a photoexcited chromophore with a ground-state chromophore can give rise to SF, here we demonstrate that the proximity and sufficient coupling through bond or space in pentacene dimers is enough to induce intramolecular SF where two triplets are generated on one molecule. PMID:25858954

  4. Electronic structure and X-ray spectroscopic properties of YbNi_2P_2

    International Nuclear Information System (INIS)

    Shcherba, I.D.; Bekenov, L.V.; Antonov, V.N.; Noga, H.; Uskokovic, D.; Zhak, O.; Kovalska, M.V.


    Highlights: • We present new experimental and theoretical data for YbNi_2P_2. • The presence of divalent and trivalent Yb ion found in YbNi_2P_2. • The calculation show good agreement with the experimental measurements. - Abstract: X-ray absorption spectrum at the Yb L_3 edge and X-ray emission spectra of Ni and P at the K and L_2_,_3 edges have been studied experimentally and theoretically in the mixed valent compound YbNi_2P_2 with ThCr_2Si_2 type crystal structure. The electronic structure of YbNi_2P_2 is investigated using the fully relativistic Dirac linear muffin-tin orbital (LMTO) band-structure method. The effect of the spin–orbit (SO) interaction and Coulomb repulsion U on the electronic structure of YbNi_2P_2 is examined in the frame of the LSDA + SO + U method. The core-hole effect in the final states as well as the effect of the electric quadrupole E_2 transitions have been investigated. A good agreement between the theory and the experiment was found. Both the trivalent and the divalent Yb ions in YbNi_2P_2 are reflected in the experimentally measured Yb L_3 X-ray absorption spectrum simultaneously. We found that the best agreement between the experimental spectrum and sum of the theoretically calculated Yb"2"+ and Yb"3"+ spectra is achieved with 73% ytterbium ions in 2+ state and 27% ions in 3+ state.

  5. Crystal structure of the Ce2Ni2Zn15 compound

    International Nuclear Information System (INIS)

    Opainich, I.M.; Pavlyuk, V.V.; Bodak, O.I.; Cherny, R.; Yvon, K.


    A structure of a new ternary compound of the composition Ce2Ni2Zn15 (,a=0.9080(3) nm, c=1.3294(3) nm) was determined on single-crystal and powder specimens. The study was performed on a Philips PW1100 automatic diffractometer and a DRON-4.07 powder diffractometer. The Ce2Ni2Zn15 compound is crystallized in the Ce2Al2Co15 structure type with the aluminum positions being occupied by nickel and cobalt positions being occupied by zinc

  6. Widely available active sites on Ni2P for electrochemical hydrogen evolution - insights from first principles calculations

    DEFF Research Database (Denmark)

    Hansen, Martin Hangaard; Stern, Lucas-Alexandre; Feng, Ligang


    We present insights into the mechanism and the active site for hydrogen evolution on nickel phosphide (Ni2P). Ni2P was recently discovered to be a very active non-precious hydrogen evolution catalyst. Current literature attributes the activity of Ni2P to a particular site on the (0001) facet....... In the present study, using Density Functional Theory (DFT) calculations, we show that several widely available low index crystal facets on Ni2P have better properties for a high catalytic activity. DFT calculations were used to identify moderately bonding nickel bridge sites and nickel hollow sites for hydrogen...... adsorption and to calculate barriers for the Tafel pathway. The investigated surfaces in this study were the (10 (1) over bar0), ((1) over bar(1) over bar 20), (11 (2) over bar0), (11 (2) over bar1) and (0001) facets of the hexagonal Ni2P crystal. In addition to the DFT results, we present experiments on Ni2...

  7. Molecular dynamics investigation of Na+ in Na2Ni2TeO6

    International Nuclear Information System (INIS)

    Sau, Kartik; Kumar, P. Padma


    An inter-atomic potential for Na 2 Ni 2 TeO 6 in the Parrinello- Rahman-Vashishta (PRV) model is parameterized empirically. The potential reproduces variety of structural and transport properties of that material in good agreement with recent experimental results. The study provides fresh insights on the migration channels and mechanism of Na + in the system

  8. Thermodynamic studies on the adsorption of Cu2+, Ni2+ and Cd2+ ...

    African Journals Online (AJOL)

    Amine-modified bentonite (TEPA-Bn) has been prepared with tetraethylenepentamine (TEPA) as a modifier. The structure of Ca-based bentonite (Ca-Bn), TEPA-Bn and TEPA-Bn after adsorbing Cu2+,Ni2+,Cd2+ had been characterized by Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD) and ...

  9. DyNi2Mn—magnetisation and Mössbauer spectroscopy

    International Nuclear Information System (INIS)

    Wang Jianli; Campbell, Stewart James; Kennedy, Shane Joseph; Dou Shixue; Wu Guangheng


    The physical properties of DyNi 2 Mn doped with 57 Fe have been investigated by X-ray diffraction, magnetisation (10–300 K) and 57 Fe Mössbauer spectroscopy measurements (5–300 K). DyNi 2 Mn( 57 Fe) crystallizes in the MgCu 2 -type cubic structure (Fd   −3m space group). The ordering temperature is found to be T C  = 99(2) K, much higher than those of DyNi 2 (∼22 K) and DyMn 2 (∼35 K). Analyses of isothermal M–H curves and the related Arrott plots confirm that the magnetic phase transition at T C is second order. The magnetic entropy change around T C is 4.0 J/kg K for a magnetic field change of 0 T to 5 T. The spectra above T C exhibit features consistent with quadrupolar effects while below T C the spectra exhibit magnetic hyperfine splitting. The Debye temperature for DyNi 2 Mn has been determined as θ D  = 200(20) K from a fit to the variable temperature isomer shift IS(T).

  10. Austenite Formation from Martensite in a 13Cr6Ni2Mo Supermartensitic Stainless Steel

    NARCIS (Netherlands)

    Bojack, A.; Zhao, L.; Morris, P.F.; Sietsma, J.


    The influence of austenitization treatment of a 13Cr6Ni2Mo supermartensitic stainless steel (X2CrNiMoV13-5-2) on austenite formation during reheating and on the fraction of austenite retained after tempering treatment is measured and analyzed. The results show the formation of austenite in two

  11. Pauli paramagnetic effects on vortices in superconducting TmNi2B2C

    DEFF Research Database (Denmark)

    DeBeer-Schmitt, L.; Eskildsen, Morten Ring; Ichioka, M.


    The magnetic field distribution around the vortices in TmNi2B2C in the paramagnetic phase was studied experimentally as well as theoretically. The vortex form factor, measured by small-angle neutron scattering, is found to be field independent up to 0.6H(c2) followed by a sharp decrease at higher...


    Institute of Scientific and Technical Information of China (English)

    W.H. Tian; K. Ohishi; M. Nemoto


    Microstructural variations and correlated hardness changes in B2-ordered NiAl containing fine precipitation of Ni2AlTi have been investigated by means of transmission electron microscopy (TEM) and hardness tests. The amount of age hardening is not large as compared to the large microstructural variations during aging. TEM observations have revealed that the L21-type Ni2AlTi precipitates keep a lattice coherency with the NiAl matrix at the beginning of aging. By longer periods of aging Ni2AlTi precipitates lose their coherency and change their morphology to the globular ones surrounded by misfit dislocations. The temperature dependence of the yield strength of precipitate-containing B2-ordered NiAl was investigated by compression tests over the temperature range of 873-1273K. The fine precipitation of Ni2AlTi was found to enhance greatly the yield strength and the high-temperature strength is comparison with that of superalloy Mar-M200.``

  13. Adsorption of Cu 2+ and Ni 2+ ions from their aqueous solutions ...

    African Journals Online (AJOL)

    The adsorption of Cu2+ and Ni2+ions at room temperature (27°C) onto two types of biomass produced from orange mesocarp namely: untreated orange mesocarp (Me) of 250 μm particle size and xanthated orange mesocarp (XMe) produced from Me of 250 μm particle size were studied. The results obtained showed that ...

  14. Strain mediated interaction of adatom dimers


    Kappus, Wolfgang


    An earlier model for substrate strain mediated interactions between monomer adatoms is extended to the interaction of monomers with dimers and the interaction of dimers. While monomers (sitting on high symmetric sites) are supposed to create isotropic stress on the substrate, dimers would create anisotropic stress caused by stretching their bond. Resulting interactions are strongly angle dependent and also reflect the elastic anisotropy of the substrate. The applicability of a continuum elast...

  15. Adsorption of Ni2+ from aqueous solution by magnetic Fe@graphite nano-composite

    Directory of Open Access Journals (Sweden)

    Konicki Wojciech


    Full Text Available The removal of Ni2+ from aqueous solution by iron nanoparticles encapsulated by graphitic layers (Fe@G was investigated. Nanoparticles Fe@G were prepared by chemical vapor deposition CVD process using methane as a carbon source and nanocrystalline iron. The properties of Fe@G were characterized by X-ray Diffraction method (XRD, High-Resolution Transmission Electron Microscopy (HRTEM, Fourier Transform-Infrared Spectroscopy (FTIR, BET surface area and zeta potential measurements. The effects of initial Ni2+ concentration (1–20 mg L−1, pH (4–11 and temperature (20–60°C on adsorption capacity were studied. The adsorption capacity at equilibrium increased from 2.96 to 8.78 mg g−1, with the increase in the initial concentration of Ni2+ from 1 to 20 mg L−1 at pH 7.0 and 20oC. The experimental results indicated that the maximum Ni2+ removal could be attained at a solution pH of 8.2 and the adsorption capacity obtained was 9.33 mg g−1. The experimental data fitted well with the Langmuir model with a monolayer adsorption capacity of 9.20 mg g−1. The adsorption kinetics was found to follow pseudo-second-order kinetic model. Thermodynamics parameters, ΔHO, ΔGO and ΔSO, were calculated, indicating that the adsorption of Ni2+ onto Fe@G was spontaneous and endothermic in nature.

  16. Enhancing the water oxidation activity of Ni2P nanocatalysts by iron-doping and electrochemical activation

    International Nuclear Information System (INIS)

    Liu, Guang; He, Dongying; Yao, Rui; Zhao, Yong; Li, Jinping


    Highlights: •A sol-gel method for synthesis of Fe-doping Ni 2 P nanocatalysts was present. •Fe-doping Ni 2 P sample exhibited high OER activity after electrochemical activation. •In situ formed Fe-NiOOH layer on activated Fe-Ni 2 P provided more active OER sites. -- Abstract: In this work, we reported a facile and safe route for synthesis of Ni 2 P nanocatalysts by sol-gel method and demonstrated that the oxygen evolution reaction (OER) activity of Ni 2 P nanocatalysts can be dramatically enhanced by iron-doping and electrochemical activation. Compared with the fresh Fe-doped Ni 2 P nanocatalysts, a stable Fe-NiOOH layer was formed on the surface of Fe-doped Ni 2 P nanoparticles by electrochemical activation, thus promoting the charge transfer ability and surface electrochemically active sites generation for the electrochemical activated Fe-doped Ni 2 P nanocatalysts, ultimately accounting for the improvement of water oxidation activity, which was evidenced by cyclic voltammograms (CV), electrochemical impedance spectroscopy (EIS), X-ray photoelectron spectra (XPS) as well as high-resolution transmission electron microscopy (HR-TEM) measurements. For water oxidation reaction in 1 M KOH solution, the electrochemical activated Fe-doped Ni 2 P nanocatalysts can attain 10 mA/cm 2 at an overpotential of 292 mV with Tafel slope of 50 mV/dec, which was also much better than that of individual Ni 2 P, Fe 2 P nanocatalysts as well as commercial RuO 2 electrocatalyst. Moreover, long-term stability performance by chronoamperometric and chronopotentiometric tests for the activated Fe-doped Ni 2 P nanocatalysts exhibited no obvious decline within 56 h. It was demonstrated that modulating the OER catalytic activity for metal phosphide by iron-doping and electrochemical activation may provide new opportunities and avenues to engineer high performance electrocatalysts for water splitting.

  17. Formic acid dimers in a nitrogen matrix (United States)

    Lopes, Susy; Fausto, Rui; Khriachtchev, Leonid


    Formic acid (HCOOH) dimers are studied by infrared spectroscopy in a nitrogen matrix and by ab initio calculations. We benefit from the use of a nitrogen matrix where the lifetime of the higher-energy (cis) conformer is very long (˜11 h vs. 7 min in an argon matrix). As a result, in a nitrogen matrix, a large proportion of the cis conformer can be produced by vibrational excitation of the lower-energy (trans) conformer. Three trans-trans, four trans-cis, and three cis-cis dimers are found in the experiments. The spectroscopic information on most of these dimers is enriched compared to the previous studies in an argon matrix. The cis-cis dimers of ordinary formic acid (without deuteration) are reported here for the first time. Several conformational processes are obtained using selective excitation by infrared light, some of them also for the first time. In particular, we report on the formation of cis-cis dimers upon vibrational excitation of trans-cis dimers. Tunneling decays of several dimers have been detected in the dark. The tunneling decay of cis-cis dimers of formic acid as well as the stabilization of cis units in cis-cis dimers is also observed for the first time.

  18. Molecular mechanics calculations on cobalt phthalocyanine dimers

    NARCIS (Netherlands)

    Heuts, J.P.A.; Schipper, E.T.W.M.; Piet, P.; German, A.L.


    In order to obtain insight into the structure of cobalt phthalocyanine dimers, molecular mechanics calculations were performed on dimeric cobalt phthalocyanine species. Molecular mechanics calculations are first presented on monomeric cobalt(II) phthalocyanine. Using the Tripos force field for the

  19. Mahler Measure, Eisenstein Series and Dimers

    NARCIS (Netherlands)

    Stienstra, J.


    This note reveals a mysterious link between the partition function of certain dimer models on 2-dimensional tori and the L-function of their spectral curves. It also relates the partition function in certain families of dimer models to Eisenstein series.

  20. Statistical transmutation in doped quantum dimer models. (United States)

    Lamas, C A; Ralko, A; Cabra, D C; Poilblanc, D; Pujol, P


    We prove a "statistical transmutation" symmetry of doped quantum dimer models on the square, triangular, and kagome lattices: the energy spectrum is invariant under a simultaneous change of statistics (i.e., bosonic into fermionic or vice versa) of the holes and of the signs of all the dimer resonance loops. This exact transformation enables us to define the duality equivalence between doped quantum dimer Hamiltonians and provides the analytic framework to analyze dynamical statistical transmutations. We investigate numerically the doping of the triangular quantum dimer model with special focus on the topological Z(2) dimer liquid. Doping leads to four (instead of two for the square lattice) inequivalent families of Hamiltonians. Competition between phase separation, superfluidity, supersolidity, and fermionic phases is investigated in the four families.

  1. Novel covalently linked insulin dimer engineered to investigate the function of insulin dimerization

    DEFF Research Database (Denmark)

    Vinther, Tine N.; Norrman, Mathias; Strauss, Holger M.


    An ingenious system evolved to facilitate insulin binding to the insulin receptor as a monomer and at the same time ensure sufficient stability of insulin during storage. Insulin dimer is the cornerstone of this system. Insulin dimer is relatively weak, which ensures dissociation into monomers...... in the circulation, and it is stabilized by hexamer formation in the presence of zinc ions during storage in the pancreatic ß-cell. Due to the transient nature of insulin dimer, direct investigation of this important form is inherently difficult. To address the relationship between insulin oligomerization...... and insulin stability and function, we engineered a covalently linked insulin dimer in which two monomers were linked by a disulfide bond. The structure of this covalent dimer was identical to the self-association dimer of human insulin. Importantly, this covalent dimer was capable of further oligomerization...

  2. Neutron diffraction study of dense-Kondo compound CeNi2Al5

    International Nuclear Information System (INIS)

    Munoz, A.; Givord, F.; Boucherie, J.X.; Flouquet, J.; Isikawa, Y.; Mizushima, T.; Sakurai, J.; Mori, K.; Oliveira, I.S.


    Intermetallic CeNi 2 Al 5 is a dense-Kondo compound with a magnetic transition temperature at 2.6 K. We have carried out a neutron diffraction measurement to study a magnetic structure of CeNi 2 Al 5 using a powder sample and a single crystalline sample. It is found that the magnetic structure is an incommensurate sinusoidal one with a propagation vector k = (0.5, 0.405, 0.083) and that the amplitude of magnetic moment is 1.54 μ Β and the direction of magnetic moment is declined 8 deg. from the b-axis toward the a-axis. (authors). 3 refs., 2 figs

  3. Different magnetic properties of rhombohedral and cubic Ni2+ doped indium oxide nanomaterials

    Directory of Open Access Journals (Sweden)

    Qingbo Sun


    Full Text Available Transition metal ions doped indium oxide nanomaterials were potentially used as a kind of diluted magnetic semiconductors in transparent spintronic devices. In this paper, the influences of Ni2+ doped contents and rhombohedral or cubic crystalline structures of indium oxide on magnetic properties were investigated. We found that the magnetic properties of Ni2+ doped indium oxide could be transferred from room temperature ferromagnetisms to paramagnetic properties with increments of doped contents. Moreover, the different crystalline structures of indium oxide also greatly affected the room temperature ferromagnetisms due to different lattice constants and almost had no effects on their paramagnetic properties. In addition, both the ferromagnetic and paramagnetic properties were demonstrated to be intrinsic and not caused by impurities.

  4. Frustrated ground state in the metallic Ising antiferromagnet Nd2Ni2In (United States)

    Sala, G.; Mašková, S.; Stone, M. B.


    We used inelastic neutron scattering measurements to examine the intermetallic Ising antiferromagnet Nd2Ni2In . The dynamical structure factor displays a spectrum with multiple crystal field excitations. These crystal field excitations consist of a set of four transitions covering a range of energies between 4 and 80 meV. The spectrum is very sensitive to the temperature, and we observed a softening and a shift in the energies above the transition temperature of the system. The analysis of the crystalline electric field scheme confirms the Ising nature of the spins and their orientation as proposed by previous studies. We characterized Nd2Ni2In as a large moment intermetallic antiferromagnet with the potential to support a geometrically frustrated Shastry-Sutherland lattice.

  5. Directed diffusion of reconstituting dimers

    International Nuclear Information System (INIS)

    Barma, Mustansir; Grynberg, Marcelo D; Stinchcombe, Robin B


    We discuss the dynamical aspects of an asymmetric version of assisted diffusion of hard core particles on a ring studied by Menon et al (1997 J. Stat. Phys. 86 1237). The asymmetry brings in phenomena like kinematic waves and effects of the Kardar-Parisi-Zhang non-linearity, which combine with the feature of strongly broken ergodicity, a characteristic of the model. A central role is played by a single non-local invariant, the irreducible string, whose interplay with the driven motion of reconstituting dimers, arising from the assisted hopping, determines the asymptotic dynamics and scaling regimes. These are investigated both analytically and numerically through sector-dependent mappings to the asymmetric simple exclusion process

  6. Directed diffusion of reconstituting dimers

    Energy Technology Data Exchange (ETDEWEB)

    Barma, Mustansir [Department of Theoretical Physics, Tata Institute of Fundamental Research, Mumbai 400005 (India); Grynberg, Marcelo D [Departamento de Fisica, Universidad Nacional de La Plata (1900) La Plata (Argentina); Stinchcombe, Robin B [Isaac Newton Institute for Mathematical Sciences, 20 Clarkson Road, Cambridge CB3 0EH (United Kingdom)


    We discuss the dynamical aspects of an asymmetric version of assisted diffusion of hard core particles on a ring studied by Menon et al (1997 J. Stat. Phys. 86 1237). The asymmetry brings in phenomena like kinematic waves and effects of the Kardar-Parisi-Zhang non-linearity, which combine with the feature of strongly broken ergodicity, a characteristic of the model. A central role is played by a single non-local invariant, the irreducible string, whose interplay with the driven motion of reconstituting dimers, arising from the assisted hopping, determines the asymptotic dynamics and scaling regimes. These are investigated both analytically and numerically through sector-dependent mappings to the asymmetric simple exclusion process.

  7. Complexation of Cu2+, Ni2+ and UO22+ by radiolytic degradation products of bitumen

    International Nuclear Information System (INIS)

    Loon, L.R. Van; Kopajtic, Z.


    The radiolytic degradation of bitumen was studied under conditions which reflect those which will exist in the near field of a cementitious radioactive waste repository. The potential complexation capacity of the degradation products was studied and complexation experiments with Cu 2+ , Ni 2+ and UO 2 2+ were performed. In general 1:1 complexes with Cu 2+ , Ni 2+ and UO 2 2+ , with log K values of between 5.7 and 6.0 for Cu 2+ , 4.2 for Ni 2+ and 6.1 for UO 2 2+ , were produced at an ionic strength of 0.1 M. The composition of the bitumen water was analysed by GC-MS and IC. The major proportion of the bitumen degradation products in solution were monocarboxylic acids (acetic acid, formic acid, myric acid, stearic acid ...), dicarboxylic acids (oxalic acid, phthalic acid) and carbonates. The experimentally derived log K data are in good agreement with the literature and suggest that oxalate determines the speciation of Cu 2+ , Ni 2+ and UO 2 2+ in the bitumen water below pH=7. However, under the high pH conditions typical of the near field of a cementitious repository, competition with OH-ligands will be large and oxalate, therefore, will not play a significant role in the speciation of radionuclides. The main conclusion of the study is that the radiolytic degradation products of bitumen will have no influence on radionuclide speciation in a cementitious near field and, as such, need not to be considered in the appropriate safety assessment models. (author) 12 figs., 11 tabs., 31 refs

  8. The adsorption of Cs+, Sr2+ and Ni2+ on bitumen: a mechanistic model

    International Nuclear Information System (INIS)

    Loon, L.R. Van; Kopajtic, Z.


    The adsorption of radionuclides on the waste matrix is a positive effect and contributes to the retardation of released radionuclides migrating to the geo-and biosphere. For the safety assessment studies, it is important to know whether or not radionuclides do adsorb on the waste matrix. In the present work the adsorption of 134 Cs + , 85 Sr 2+ and 63 Ni 2+ on bitumen was studied as a function of the pH and ionic strength of the equilibrium solution. Bitumen emulsions with well defined surfaces were used. The surface of bitumen is negatively charged due to the deprotonation of weak acid carboxyl groups at the interface. The functional group density amounts to 1.37.10 18 groups/m 2 and their deprotonation behaviour can be well described by the 'Ionizable Surface Group' model. Cs + , Sr 2+ and Ni 2+ adsorb on the surface by three different processes, i.e. ion exchange, outer sphere complexation and inner sphere surface complexation respectively. The adsorption depends on the pH and the ionic strength of the contact solution. Under near field conditions, Cs + and Sr 2+ do not adsorb on the bitumen due to the competition with Na + , K + and Ca 2+ present in the cement pore water in contact with the bitumen. Ni 2+ adsorption can also be neglected because the formation of neutral and anionic hydroxo complexes in solution competes strongly with the adsorption reaction. Other hydrolysable radionuclides of interest are expected to behave similarly to Ni 2+ . The main conclusion of the study is that the adsorption of radionuclides under near field conditions is expected to be very low. Consequently, this process need not to be considered in safety assessment studies. (author) figs., tabs., 30 refs

  9. Electronic structures and relevant physical properties of Ni2MnGa alloy films

    International Nuclear Information System (INIS)

    Kim, K. W.; Kim, J. B.; Huang, M. D.; Lee, N. N.; Lee, Y. P.; Kudryavtsev, Y. V.; Rhee, J. Y.


    The electronic structures and physical properties of the ordered and disordered Ni 2 MnGa alloy films were investigated in this study. Ordered and disordered Ni 2 MnGa alloy films were prepared by flash evaporation onto substrates maintained at 720 K and 150 K, respectively. The results show that the ordered films behave in nearly the same way as the bulk Ni 2 MnGa ferromagnetic shape-memory alloy, including the martensitic transformation at 200 K. It was also revealed that the film deposition onto substrates cooled by liquid nitrogen leads to the formation of a substantially-disordered or an amorphous phase which is not ferromagnetically ordered at room temperature. An annealing of such an amorphous film restores its crystallinity and also recovers the ferromagnetic order. It was also clarified how the structural disordering in the films influences the physical properties, including the loss of ferromagnetism in the disordered films, by performing electronic-structure calculations and a photoemission study.

  10. Superstructure formation in PrNi_2Al_3 and ErPd_2Al_3

    International Nuclear Information System (INIS)

    Eustermann, Fabian; Hoffmann, Rolf-Dieter; Janka, Oliver; Oldenburg Univ.


    The intermetallic phase ErPd_2Al_3 was obtained by arc-melting of the elements and subsequent annealing for crystal growth. The sample was studied by X-ray diffraction on powders and single crystals. The structure of ErPd_2Al_3 was refined from X-ray diffraction data and revealed a superstructure of PrNi_2Al_3 - a CaCu_5 derivative (P6/m, a=1414.3(1), c=418.87(3) pm wR=0.0820, 1060 F"2 values, 48 variables). The same superstructure was subsequently found for PrNi_2Al_3 (P6/m, a=1407.87(4), c=406.19(2) pm, wR=0.0499, 904 F"2 values, 47 variables). In the crystal structure, the aluminium and transition metal atoms form a polyanionic network according to [T_2Al_3]"δ"-, while rare earth atoms fill cavities within the networks. They are coordinated by six transition metal and twelve aluminum atoms. In contrast to the PrNi_2Al_3 type structure reported so far, two crystallographic independent rare-earth sites are found of which one (1b) is shifted by 1/2 z, causing a distortion in the structure along with a recoloring of the T and Al atoms in the network.

  11. Mechanical and shape memory properties of ferromagnetic Ni2MnGa sputter-deposited films (United States)

    Ohtsuka, M.; Matsumoto, M.; Itagaki, K.


    The ternary intermetallic compound Ni2MnGa is an intelligent material, which has a shape memory effect and a ferromagnetic property. Use of shape memory alloy films for an actuator of micro machines is very attractive because of its large recovery force. The data of mechanical and shape memory properties of the films are required to use for the actuator. The purpose of this study is to investigate the effects of fabrication conditions and to clarify the relationships between these properties and fabrication conditions of the Ni{2}MnGa films. The Ni{2}MnGa films were deposited with a radio-frequency magnetron sputtering apparatus using a Ni{50}Mn{25}Ga{25} or Ni{52}Mn{24}Ga{24} target. After deposition, the films were annealed at 873sim 1173 K. The asdeposited films were crystalline and had columnar grains. After the heat treatment, the grains widened and the grain boundary became indistinct with increasing heat treatment temperature. MnO and Ni{3} (Mn, Ga) precipitations were observed in the heat-treated films. The mechanical properties of the films were measured by the nanoindentation method. Hardness and elastic modulus of as-deposited films were larger than those of arcmelted bulk alloys. The hardness of the films was affected by the composition, crystal structure, microstructure and precipitation, etc. The elastic modulus of the films was also changed with the heat treatment conditions. The heat-treated films showed a thermal two-way shape memory effect.

  12. Magnetic refrigeration capabilities of magnetocaloric Ni2Mn:75Cu:25Ga (United States)

    Mishra, S. K.; Jenkins, C. A.; Dubenko, I.; Samanta, T.; Ali, N.; Roy, S.


    Doping-driven competition between energetically similar ground states leads to many exciting materials phenomena such as the emergence of high-Tc superconductivity, diluted magnetic semiconductors, and colossal magnetoresistance. Doped Ni2MnGa Heusler alloy, which is a multifunctional ferromagnetic alloy with various exotic physical properties demonstrates this notion of rich phenomenology via modified ground spin states. Adopting this generic concept, here we will present a novel doped Ni2Mn.75Cu.25Ga alloy that offers unprecedented co-existence of the magnetocaloric effect and fully controlled ferromagnetism at room temperature. Application of site engineering enables us to manipulate the ground spin state that leads to the decrease in magnetic transition temperature and also increases the delocalization of the Mn magnetism. SQUID magnetometery suggests that Cu doping enhances the saturation magnetization, coercive field and clarity of magnetic hysteresis loops. By exploiting x-ray absorption techniques and measuring element specific magnetic hysteresis loops, here we will describe the microscopic origin of enhnaced magnetocaloric properties and d-d interaction driven charge transfer effects in Ni2Mn.75Cu.25Ga This work was supported by DOE Grant No. DE-FG02-06ER46291

  13. Hydrogen desorption properties of MgH2–Ni–Ni2Si composites prepared by mechanochemical method

    International Nuclear Information System (INIS)

    Shimada, Motoki; Higuchi, Eiji; Inoue, Hiroshi


    Highlights: ► The MgH 2 –Ni composite showed fast hydrogen desorption rate at 250 °C. ► The MgH 2 –Ni–Ni 2 Si composite showed fast hydrogen desorption rate at 220 °C. ► Nanocrystalline Mg 2 Ni and Mg 2 Si were formed between Mg and adjacent Ni or Si. ► Ni 2 Si did not form any alloys and work as a catalyst. -- Abstract: To improve hydrogen desorbability of Mg, some composites were prepared from MgH 2 , Ni and Ni 2 Si mixed powders by the mechanochemical method. The MgH 2 –Ni(2 mol%)–Ni 2 Si(1 mol%) composite was slower in hydrogen desorption rate at 250 °C than the MgH 2 –Ni(2 mol%) composite, while the hydrogen desorption rate at 220 °C for the former was faster than that for the latter. The XRD pattern of the MgH 2 –Ni(2 mol%) composite showed that after hydrogen desorption at 400 °C small diffraction peaks assigned to Mg 2 Ni were observed with peaks assigned to Mg. They shifted to smaller angles after hydrogen absorption at 250 °C and come back to the original positions after hydrogen desorption at 250 °C, suggesting reversible hydrogen absorption/desorption of Mg 2 Ni. In contrast, Ni 2 Si was not changed over the whole processes. These results indicated that Ni 2 Si worked as a catalyst for hydrogen desorption, leading to the improvement of desorbability at 220 °C

  14. Dynamic interplay between adhesive and lateral E-cadherin dimers

    DEFF Research Database (Denmark)

    Klingelhöfer, Jörg; Laur, Oscar Y; Troyanovsky, Regina B


    M. The disappearance of adhesive dimers was counterbalanced by an increase in Trp156-dependent lateral dimers. Increasing the calcium concentration to a normal level rapidly restored the original balance between adhesive and lateral dimers. We also present evidence that E-cadherin dimers in vivo have a short lifetime...

  15. The two-state dimer receptor model: a general model for receptor dimers. (United States)

    Franco, Rafael; Casadó, Vicent; Mallol, Josefa; Ferrada, Carla; Ferré, Sergi; Fuxe, Kjell; Cortés, Antoni; Ciruela, Francisco; Lluis, Carmen; Canela, Enric I


    Nonlinear Scatchard plots are often found for agonist binding to G-protein-coupled receptors. Because there is clear evidence of receptor dimerization, these nonlinear Scatchard plots can reflect cooperativity on agonist binding to the two binding sites in the dimer. According to this, the "two-state dimer receptor model" has been recently derived. In this article, the performance of the model has been analyzed in fitting data of agonist binding to A(1) adenosine receptors, which are an example of receptor displaying concave downward Scatchard plots. Analysis of agonist/antagonist competition data for dopamine D(1) receptors using the two-state dimer receptor model has also been performed. Although fitting to the two-state dimer receptor model was similar to the fitting to the "two-independent-site receptor model", the former is simpler, and a discrimination test selects the two-state dimer receptor model as the best. This model was also very robust in fitting data of estrogen binding to the estrogen receptor, for which Scatchard plots are concave upward. On the one hand, the model would predict the already demonstrated existence of estrogen receptor dimers. On the other hand, the model would predict that concave upward Scatchard plots reflect positive cooperativity, which can be neither predicted nor explained by assuming the existence of two different affinity states. In summary, the two-state dimer receptor model is good for fitting data of binding to dimeric receptors displaying either linear, concave upward, or concave downward Scatchard plots.

  16. The water dimer II: Theoretical investigations

    Energy Technology Data Exchange (ETDEWEB)

    Mukhopadhyay, Anamika; Xantheas, Sotiris S.; Saykally, Richard J.


    As the archetype of hydrogen bonding between water molecules, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. In this article, we present a detailed chronological review of the theoretical advances using electronic structure methods pertaining to the structure, hydrogen bonding and vibrational spectroscopy of the water dimer as well as the role of its potential energy surface in the development of classical force fields to describe intermolecular interaction in clusters and liquid water.

  17. [In situ diffuse reflectance FTIR spectroscopy study of CO adsorption on Ni2P/mesoporous molecule sieve catalysts]. (United States)

    Liu, Qian-qian; Ji, Sheng-fu; Wu, Ping-yi; Hu, Lin-hua; Huang, Xiao-fan; Zhu, Ji-qin; Li, Cheng-yue


    Abstract The supported nickel phosphate precursors were prepared by incipient wetness impregnation using nickel nitrate as nickel source, diammonium hydrogen phosphate as phosphorus source, and MCM-41, MCM-48, SBA-15 and SBA-16 as supports, respectively. Then, the supported Ni2 P catalysts were prepared by temperature-programmed reduction in flowing Hz from their nickel phosphate precursors. The in situ diffuse reflectance FTIR spectroscopy (DRIFTS) analysis with the probe molecule CO was carried out to characterize the surface properties. The results indicated that there were significant differences in the spectral features of the samples. The upsilon(CO) absorbances observed for adsorbed CO on mesoporous molecule sieve was attributed to weak physical adsorption. There are four different kinds of upsilon(CO) absorbances observed for adsorbed CO on Ni2 P/MCM-41 catalyst with the following assignments: (1) the formation of Ni(CO)4 at 2055 cm(-1). (2) CO terminally bonded to cus Ni(delta+) (0Ni2P/MCM-48, Ni2P/ SBA-15 and Ni2P/SBA-16 catalysts. The absorbance observed at 2051-2055 cm(-1) for CO adsorption on Ni2P/MCM-48, Ni2P/SBA-15 and Ni2P/SBA-16 catalysts is due to the formation of Ni(CO)4 species. The other upsilon absorbances observed at 2093-2096 cm(-1) was attributed to CO terminally bonded to cus Ni(delta+) (0

  18. PVC Based Selective Sensors for Ni2+ Ions Using Carboxylated and Methylated Porphine

    Directory of Open Access Journals (Sweden)

    J. M. Bhatnagar


    Full Text Available Poly vinylchloride (PVC based membranes of 4,4',4'',4'''-21H,23H-porphine–5,10,15,20 –tetrayl tetrakis (benzoic acid (TBAP and 2,3,7,8,12,13,17,18-octamethyl - 21H, 23H-porphine (OMP were prepared using dibutyl phthalate (DBP, dioctylphthalate (DOP, dibutyl(butylphosphonate (DBBP and 1-chloronaphthalene (CN as plastcizing solvent mediators and sodium tetraphenylborate (NaTPB as an anion excluder for Ni2+ selective sensors. TBAP based membrane exhibits linearity over a wide concentration range 2.0x10-6–1.0x10-1M (0.12 – 5.8x103ppm with a slope of 29.6 mV/decade of activity while OMP based membrane showed linear potential response in the concentration range 1.0x10-5 –1.0x 10-1M (0.60 – 5.8x103ppm with a Nernstian slope of 29.0 mV/decade of activity. The electrode assembly works between pH 2.0 – 7.0, exhibits a fast response time of 10-15s and performed satisfactorily over a period of six months with good reproducibility. Excellent selectivity of the order of 10-3 over a number of cations and quantitative determination of Ni2+ in effluents discharged from electroplating industry demonstrates the utility of the proposed sensor. The electrode assembly was also used as an indicator electrode in the potentiometric titration of Ni2+ with EDTA.

  19. Adsorption of dimeric surfactants in lamellar silicates

    Energy Technology Data Exchange (ETDEWEB)

    Balcerzak, Mateusz; Pietralik, Zuzanna [Department of Macromolecular Physics, Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań (Poland); Domka, Ludwik [Department of Metalorganic Chemistry, Faculty of Chemistry, A. Mickiewicz University, Grunwaldzka 6, 60-780 Poznań (Poland); Skrzypczak, Andrzej [Institute of Chemical Technology, Poznań University of Technology, Berdychowo 4, 60-965 Poznań (Poland); Kozak, Maciej, E-mail: [Department of Macromolecular Physics, Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań (Poland)


    Highlights: • The intercalation of dimeric surfactants changed the morphology of MMT samples. • XRD indicated structures formed by surfactant molecules in interlayer space. • The four-step thermal decomposition of dimeric surfactant, confirms intercalation. - Abstract: The adsorption of different types of cationic surfactants in lamellar silicates changes their surface character from hydrophilic to hydrophobic. This study was undertaken to obtain lamellar silicates modified by a series of novel dimeric (gemini) surfactants of different length alkyl chains and to characterise these organophilised materials. Synthetic sodium montmorillonite SOMASIF® ME 100 (M) and enriched bentonite of natural origin (Nanoclay – hydrophilic bentonite®) were organophilised with dimeric (gemini) surfactants (1,1′-(1,4-butanediyl)bis(alkoxymethyl)imidazolium dichlorides). As a result of surfactant molecule adsorption in interlamellar space, the d-spacing (d{sub 001}) increased from 0.97 nm (for the anhydrous structure) to 2.04 nm. A Fourier transform infrared spectroscopy (FTIR) analysis of the modified systems reveals bands assigned to the stretching vibrations of the CH{sub 2} and CH{sub 3} groups and the scissoring vibrations of the NH group from the structure of the dimeric surfactants. Thermogravimetric (TG) and derivative thermogravimetric (DTG) studies imply a four-stage process of surfactant decomposition. Scanning electron microscopy (SEM) images provide information on the influence of dimeric surfactant intercalation into the silicate structures. Particles of the modified systems show a tendency toward the formation of irregularly shaped agglomerates.

  20. Retroviral RNA Dimerization: From Structure to Functions

    Directory of Open Access Journals (Sweden)

    Noé Dubois


    Full Text Available The genome of the retroviruses is a dimer composed by two homologous copies of genomic RNA (gRNA molecules of positive polarity. The dimerization process allows two gRNA molecules to be non-covalently linked together through intermolecular base-pairing. This step is critical for the viral life cycle and is highly conserved among retroviruses with the exception of spumaretroviruses. Furthermore, packaging of two gRNA copies into viral particles presents an important evolutionary advantage for immune system evasion and drug resistance. Recent studies reported RNA switches models regulating not only gRNA dimerization, but also translation and packaging, and a spatio-temporal characterization of viral gRNA dimerization within cells are now at hand. This review summarizes our current understanding on the structural features of the dimerization signals for a variety of retroviruses (HIVs, MLV, RSV, BLV, MMTV, MPMV…, the mechanisms of RNA dimer formation and functional implications in the retroviral cycle.

  1. Comparative study of the magnetic properties of La3Ni2B‧O9 for B‧ = Nb, Taor Sb (United States)

    Chin, Chun-Mann; Battle, Peter D.; Blundell, Stephen J.; Hunter, Emily; Lang, Franz; Hendrickx, Mylène; Paria Sena, Robert; Hadermann, Joke


    Polycrystalline samples of La3Ni2NbO9 and La3Ni2TaO9 have been characterised by X-ray and neutron diffraction, electron microscopy, magnetometry and muon spin relaxation (μSR); the latter technique was also applied to La3Ni2SbO9. On the length scale of a neutron diffraction experiment, the six-coordinate sites of the monoclinic perovskite structure are occupied in a 1:1 ordered manner by Ni and a random ⅓Ni/⅔B‧ mixture. Electron microscopy demonstrated that this 1:1 ordering is maintained over microscopic distances, although diffuse scattering indicative of short-range ordering on the mixed site was observed. No magnetic Bragg scattering was observed in neutron diffraction patterns collected from La3Ni2B‧O9 (B‧ = Nb or Ta) at 5 K although in each case μSR identified the presence of static spins below 30 K. Magnetometry showed that La3Ni2NbO9 behaves as a spin glass below 29 K but significant short-range interactions are present in La3Ni2TaO9 below 85 K. The contrasting properties of these compounds are discussed in terms of their microstructure.

  2. Reliable and cost effective design of intermetallic Ni2Si nanowires and direct characterization of its mechanical properties. (United States)

    Han, Seung Zeon; Kang, Joonhee; Kim, Sung-Dae; Choi, Si-Young; Kim, Hyung Giun; Lee, Jehyun; Kim, Kwangho; Lim, Sung Hwan; Han, Byungchan


    We report that a single crystal Ni2Si nanowire (NW) of intermetallic compound can be reliably designed using simple three-step processes: casting a ternary Cu-Ni-Si alloy, nucleate and growth of Ni2Si NWs as embedded in the alloy matrix via designing discontinuous precipitation (DP) of Ni2Si nanoparticles and thermal aging, and finally chemical etching to decouple the Ni2Si NWs from the alloy matrix. By direct application of uniaxial tensile tests to the Ni2Si NW we characterize its mechanical properties, which were rarely reported in previous literatures. Using integrated studies of first principles density functional theory (DFT) calculations, high-resolution transmission electron microscopy (HRTEM), and energy-dispersive X-ray spectroscopy (EDX) we accurately validate the experimental measurements. Our results indicate that our simple three-step method enables to design brittle Ni2Si NW with high tensile strength of 3.0 GPa and elastic modulus of 60.6 GPa. We propose that the systematic methodology pursued in this paper significantly contributes to opening innovative processes to design various kinds of low dimensional nanomaterials leading to advancement of frontiers in nanotechnology and related industry sectors.

  3. Activity of platinum/carbon and palladium/carbon catalysts promoted by Ni2 P in direct ethanol fuel cells. (United States)

    Li, Guoqiang; Feng, Ligang; Chang, Jinfa; Wickman, Björn; Grönbeck, Henrik; Liu, Changpeng; Xing, Wei


    Ethanol is an alternative fuel for direct alcohol fuel cells, in which the electrode materials are commonly based on Pt or Pd. Owing to the excellent promotion effect of Ni2 P that was found in methanol oxidation, we extended the catalyst system of Pt or Pd modified by Ni2 P in direct ethanol fuel cells. The Ni2 P-promoted catalysts were compared to commercial catalysts as well as to reference catalysts promoted with only Ni or only P. Among the studied catalysts, Pt/C and Pd/C modified by Ni2 P (30 wt %) showed both the highest activity and stability. Upon integration into the anode of a homemade direct ethanol fuel cell, the Pt-Ni2 P/C-30 % catalyst showed a maximum power density of 21 mW cm(-2) , which is approximately two times higher than that of a commercial Pt/C catalyst. The Pd-Ni2 P/C-30 % catalyst exhibited a maximum power density of 90 mW cm(-2) . This is approximately 1.5 times higher than that of a commercial Pd/C catalyst. The discharge stability on both two catalysts was also greatly improved over a 12 h discharge operation. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Interplay between magnetism and superconductivity in HoNi2B2C revisited (United States)

    Alleno, E.; Singh, S.; Dhar, S. K.; André, G.


    In this work the magnetic and superconducting properties of HoNi2B2C were investigated by using powder neutron diffraction and the specific heat and upper critical field (Hc2) measurements as a function of temperature. Below T=8 K, three distinct anomalies at the temperatures TN=5.2 K, TH1=5.6 K and TM=6.0 K were observed in the specific heat of HoNi2B2C, as reported in the literature. Our neutron data confirm the transitions to the Néel structure (qN=c*) at TN and to the modulated structure (qM=0.586a*) at TM. The peak at TH1=5.7 K in the specific heat data, whose exact nature was not known hitherto, is now attributed to the onset of a qH1=0.905c* magnetic helical structure as seen in our neutron data. Comparison between the thermal evolution of the magnetic structures and the temperature dependence of the upper critical field confirms that the first Hc2(T) depression at 6.1 K arises from the qM=0.586a* modulated magnetic structure. The second depression in Hc2(T) below 5.7 K can be ascribed to the qH1=0.905c* magnetic helical structure.

  5. Effect of pressure on thermopower of EuNi2Ge2

    International Nuclear Information System (INIS)

    Nakamura, A; Nakama, T; Arakaki, N; Zukeran, C; Komesu, S; Takeda, M; Takaesu, Y; Nakamura, D; Hedo, M; Yagasaki, K; Uchima, K; Uwatoko, Y


    EuNi 2 Ge 2 is antiferromagnetic below T N ≍ 30 K with an effective moment µ eff ≍ 7.7 μ B , indicating the 4f 7 electron configuration (Eu 2+ ) in the ground state. In order to investigate the electronic state of EuNi 2 Ge 2 , we have simultaneously measured thermopower S and electrical resistivity ρ at the temperature range between 2 K and 300 K and under pressures up to 3.5 GPa. In the pressure region of P ∼ N . S(T) also reveals a kink at T N . Both ρ(T) and S(T) indicate a small pressure dependence at the low pressure range. However, ρ(T) and S(T) curves in the low temperature region suddenly change their features at P ≍ 2.3 GPa, where the magnetic ordering disappears. ρ linearly decreases with decreasing temperature, and shows a sudden drop at the valence transition temperature T v ≍ 30 K. S(T) reveals a drastic increase at T v , changing its sign from negative to positive around 35 K, and takes maximum at T ≍ 7 K. The thermal hysteresis was clearly observed in both ρ(T) and S(T) curves around T v .

  6. Adsorption kinetic parameters of Fe3+ and Ni2+ ions by gyrolite

    Directory of Open Access Journals (Sweden)

    Kestutis Baltakys


    Full Text Available In this work the adsorption kinetic parameters for Fe3+ and Ni2+ ions by gyrolite are presented. Additionally, the adsoption mechanism was described by using pseudo first order and pseudo second order  equations. It was determined that the adsorption capacity of gyrolite and intrusion of heavy metals ions in its structure depends on reaction time and the pH value of adsorptive. It was observed that the incorporation of Fe3+ ions occurs more intensive than Ni2+ ions. It was found that in the acidic solution the intrusion of Fe3+ ions into gyrolite structure proceeds by two types of chemical reaction mechanisms: substitution and addition. Meanwhile, nickel ions were participated only in substitution reaction: gyrolite-Ca0 + Mex+ ↔ gyrolite-Me0 + Ca2+. It was observed that the pseudo second order model fit well for iron and nickel ions adsorption mechanism. It was estimated that the adsorption reactions are not reversible process and the crystal structure of gyrolite is stable. Moreover, synthetic adsorbent and the products of sorption were characterized by XRD, STA and FT-IR methods.DOI:

  7. D-dimers (DD) in CVST. (United States)

    Wang, Hui Fang; Pu, Chuan Qiang; Yin, Xi; Tian, Cheng Lin; Chen, Ting; Guo, Jun Hong; Shi, Qiang


    We were interested in further confirming whether D-dimers (DD) are indeed elevated in cerebral venous sinus thrombosis (CVST) as reported in those studies. CVST patients who had a plasma D-dimer test (139 cases) were included and divided into two groups: elevated D-dimer group (EDG) (>0.5 μg/mL; 65 cases) and normal D-dimer group (NDG) (≤0.5 μg/mL; 74 cases). The two groups were compared in terms of demographic data, clinical manifestation, laboratory and imaging data, using inferential statistical methods. The chi-squared and Fisher exact test showed that, compared to the NDG (74 cases), patients with elevated D-dimer levels were more likely to have a shorter symptom duration (SD) (30 ± 83.9 versus 90 ± 58.9 d, p = 0.003), more risk factors (75.4% versus 52.7%, p = 0.006), higher multiple venous sinus involvement (75.4% versus 59.5%, p = 0.037), increased fibrinogen (43.1% versus 18.9%, p = 0.037) and higher levels of blood glucose (18.3% versus 11%, p = 0.037). According to correlation analyses, D-dimer levels were positively correlated with number of venous sinuses involvement (NVS) (r = 0.321, p = 0.009) in the EDG. Multivariate logistic regression analysis showed that SD (OR, 0.025; 95% CI, 1.324-6.043; p = 0.000), NVS (OR, 1.573; 95% CI, 1.15-2.151; p = 0.005) and risk factors (OR, 3.321; 95% CI, 1.451-7.564; p = 0.004) were significantly different between the two groups. D-dimer is elevated in patients with acute/subacute CVST.

  8. Novel covalently linked insulin dimer engineered to investigate the function of insulin dimerization.

    Directory of Open Access Journals (Sweden)

    Tine N Vinther

    Full Text Available An ingenious system evolved to facilitate insulin binding to the insulin receptor as a monomer and at the same time ensure sufficient stability of insulin during storage. Insulin dimer is the cornerstone of this system. Insulin dimer is relatively weak, which ensures dissociation into monomers in the circulation, and it is stabilized by hexamer formation in the presence of zinc ions during storage in the pancreatic β-cell. Due to the transient nature of insulin dimer, direct investigation of this important form is inherently difficult. To address the relationship between insulin oligomerization and insulin stability and function, we engineered a covalently linked insulin dimer in which two monomers were linked by a disulfide bond. The structure of this covalent dimer was identical to the self-association dimer of human insulin. Importantly, this covalent dimer was capable of further oligomerization to form the structural equivalent of the classical hexamer. The covalently linked dimer neither bound to the insulin receptor, nor induced a metabolic response in vitro. However, it was extremely thermodynamically stable and did not form amyloid fibrils when subjected to mechanical stress, underlining the importance of oligomerization for insulin stability.

  9. Calix[4]arene supported clusters: a dimer of [Mn(III)Mn(II)] dimers

    DEFF Research Database (Denmark)

    Taylor, Stephanie M; McIntosh, Ruaraidh D; Beavers, Christine M


    Phosphinate ligands allow for the transformation of a calix[4]arene supported [Mn(III)(2)Mn(II)(2)] tetramer cluster motif into an unusual [Mn(III)Mn(II)](2) dimer of dimers; the clusters self-assemble in the crystal to form bi-layer arrays reminiscent of the typical packing of calixarene solvates....

  10. Plasmonic nanospherical dimers for color pixels

    KAUST Repository

    Alrasheed, Salma


    Display technologies are evolving more toward higher resolution and miniaturization. Plasmonic color pixels can offer solutions to realize such technologies due to their sharp resonances and selective scattering and absorption at particular wavelengths. Metal nanosphere dimers are capable of supporting plasmon resonances that can be tuned to span the entire visible spectrum. In this article, we demonstrate numerically bright color pixels that are highly polarized and broadly tuned using periodic arrays of metal nanosphere dimers on a glass substrate. We show that it is possible to obtain RGB pixels in the reflection mode. The longitudinal plasmon resonance of nanosphere dimers along the axis of the dimer is the main contributor to the color of the pixel, while far-field diffractive coupling further enhances and tunes the plasmon resonance. The computational method used is the finite-difference time-domain method. The advantages of this approach include simplicity of the design, bright coloration, and highly polarized function. In addition, we show that it is possible to obtain different colors by varying the angle of incidence, the periodicity, the size of the dimer, the gap, and the substrate thickness.

  11. Modulation of the conductance of a 2,2′-bipyridine-functionalized peptidic ion channel by Ni2+ (United States)

    Pilz, Claudia S.


    An α-helical amphipathic peptide with the sequence H2N-(LSSLLSL)3-CONH2 was obtained by solid phase synthesis and a 2,2′-bipyridine was coupled to its N-terminus, which allows complexation of Ni2+. Complexation of the 2,2′-bipyridine residues was proven by UV/Vis spectroscopy. The peptide helices were inserted into lipid bilayers (nano black lipid membranes, nano-BLMs) that suspend the pores of porous alumina substrates with a pore diameter of 60 nm by applying a potential difference. From single channel recordings, we were able to distinguish four distinct conductance states, which we attribute to an increasing number of peptide helices participating in the conducting helix bundle. Addition of Ni2+ in micromolar concentrations altered the conductance behaviour of the formed ion channels in nano-BLMs considerably. The first two conductance states appear much more prominent demonstrating that the complexation of bipyridine by Ni2+ results in a considerable confinement of the observed multiple conductance states. However, the conductance levels were independent of the presence of Ni2+. Moreover, from a detailed analysis of the open lifetimes of the channels, we conclude that the complexation of Ni2+ diminishes the frequency of channel events with larger open times. Electronic supplementary material The online version of this article (doi:10.1007/s00249-008-0298-8) contains supplementary material, which is available to authorized users. PMID:18347789

  12. Effect of alloying elements on the stability of Ni2M in Alloy690 based upon thermodynamic calculation

    International Nuclear Information System (INIS)

    Horiuchi, Toshiaki; Kuwano, Kazuhiro; Satoh, Naohiro


    Some researchers recently point out that Ni based alloys used in nuclear power plants have the ordering tendency, which is a potential to decrease mechanical properties within the expected lifetime of the plants. In the present study, authors evaluated the effect of 8 alloying elements on the ordering tendency in Alloy690 based upon thermodynamic calculation by Thermo-Calc. It is clarified that the additive amount of Fe, Cr, Ti and Si, particularly Fe and Cr, was influential for the stability of Ni 2 M, while that of Mn, Cu, B and C had almost no effect for that. Authors therefore designed the Ni 2 M stabilized alloy by no addition of Fe in Alloy690. Ni 2 M is estimated to be stable even at 773 K in the Ni 2 M stabilized alloy. The influence by long range ordering or precipitating of Ni 2 M in Alloy690 for mechanical properties or SCC susceptibility is expected to be clarified by the sample obtained in the present study. (author)

  13. Ni2+-binding RNA motifs with an asymmetric purine-rich internal loop and a G-A base pair. (United States)

    Hofmann, H P; Limmer, S; Hornung, V; Sprinzl, M


    RNA molecules with high affinity for immobilized Ni2+ were isolated from an RNA pool with 50 randomized positions by in vitro selection-amplification. The selected RNAs preferentially bind Ni2+ and Co2+ over other cations from first series transition metals. Conserved structure motifs, comprising about 15 nt, were identified that are likely to represent the Ni2+ binding sites. Two conserved motifs contain an asymmetric purine-rich internal loop and probably a mismatch G-A base pair. The structure of one of these motifs was studied with proton NMR spectroscopy and formation of the G-A pair at the junction of helix and internal loop was demonstrated. Using Ni2+ as a paramagnetic probe, a divalent metal ion binding site near this G-A base pair was identified. Ni2+ ions bound to this motif exert a specific stabilization effect. We propose that small asymmetric purine-rich loops that contain a G-A interaction may represent a divalent metal ion binding site in RNA. PMID:9409620

  14. A molecularly imprinted electrochemiluminescence sensor based on the mimetic enzyme catalytic effect for ultra-trace Ni2+ determination. (United States)

    Yang, Bin; Li, Jianping; Zhang, Lianming; Xu, Guobao


    A novel molecularly imprinted polymer (MIP) electrochemiluminescence (MIP-ECL) sensor was developed for the highly sensitive and selective determination of ultra-trace levels of Ni 2+ . The complex Ni 2+ -dimethylglyoxime (Ni-DMG) was chosen as the template molecule to construct the MIP and then acted as a mimetic enzyme to catalyse the oxidisation of luminol to enhance the ECL signal. When the imprinted cavities were occupied by Ni-DMG in the rebinding process, the ECL intensities produced by the luminol-H 2 O 2 ECL system on the MIP-modified electrode surface increased with increased concentration of the Ni-DMG complex. The highly sensitive determination of Ni 2+ was achieved through a catalytic reaction. This technique could be used for the quantitative analysis of Ni 2+ with concentrations from 3.0 × 10 -12 mol L -1 to 6.0 × 10 -9 mol L -1 . The detection limit was 1.01 × 10 -12 mol L -1 , which is much lower than that reported previously. In addition, the allowable amounts of interference ions in the MIP-ECL sensor were higher than that in other common molecularly imprinted sensors because of its excellent recognition of 3D cavity-to-complex molecules and ligand-to-metal ions. This method was successfully used to determine Ni 2+ in real samples, such as apples, carrots and grapes, and has been proven feasible for practical applications.

  15. Radiation chemistry of aromatic dimer radical cations

    International Nuclear Information System (INIS)

    Okamoto, Kazumasa; Tagawa, Seiichi


    π-π Interactions of aromatic molecules are paid attention much in many fields, especially biology, chemistry, and applied physics, represented as protein, DNA, electron donor-accepter complexes, charge transfers, and self assembly molecules. Aromatic molecules including benzene rings are the simplest case to study the π-π interactions. To interpret the charge resonance (CR) structure in the dimer radical cations, spectroscopic and ESR methods have been carried out. The spectroscopic study on the dimer radical ion of molecules with two chromophores would be profitable to identify the electronic and configurational properties. In this article, dynamics of the dimer radical cation of benzenes, polystyrenes, and resist polymers is described on the basis of direct observation of CR band by the nanosecond pulse radiolysis and low temperature γ-radiolysis methods. (author)

  16. Photoionization of helium dimers; Photoionisation von Heliumdimeren

    Energy Technology Data Exchange (ETDEWEB)

    Havermeier, Tilo


    The helium dimer is one of the most weakly bound systems in the universe. This makes it an interesting quantum mechanical object for investigation. These Van der Waals Clusters can be produced in an expansion of a cryogenic gas jet through a small nozzle into vacuum. In the present experiment we examine the interaction of He dimers with synchrotron radiation at an energy range from 64 to 78 eV. We observed different pathways leading to single ionization of both He atoms of the dimer compound. This two close standing ions begin now to dissociate in cause of their coulomb potential. All charged fragments were detected in coincidence with a COLTRIMS system. Especially Interatomic Coulombic Decay (ICD) and the two step process (TS1) were clearly identified. Furthermore a distribution of the internuclear distance was obtained from the measured Kinetic Energy Release (KER). (orig.)

  17. Study of the phase transformations in Ni2MnGa by capacitance dilatometry

    International Nuclear Information System (INIS)

    Wu, X D; Finlayson, T R


    High precision capacitance dilatometry has been used to study the phase transformations in a Ni 2 MnGa single crystal. The results show that capacitance dilatometry is an effective method to study the phase transformations. The thermal strain accompanying the martensitic transformation was not reproducible, but became more reproducible with the application of external stress. The first-order character of the martensitic transformation was enhanced by external stress. The intermediate transformation temperature decreased with increasing external stress with a temperature coefficient of -2.40 K MPa -1 . The coefficient of thermal expansion was 1.7 x 10 -5 K -1 for the parent phase and 1.4 x 10 -5 K -1 for the intermediate phase

  18. Magnetic phase diagram of ErNi2B2C

    DEFF Research Database (Denmark)

    Jensen, A.; Toft, K.N.; Abrahamsen, A.B.


    The magnetic phase diagram of the superconductor ErNi2B2C (T-c = 11 K and T-N = 6 K) has been studied by neutron diffraction as a function of temperature and magnetic field applied along the symmetry directions [010], [110] and [001] of the tetragonal crystal structure. A series of commensurate...... magnetic structures, consistent with a transversely polarized spin-density wave with modulation vectors Q = n/ma* (0.55 less than or equal to n/m field model that has been established from...... an analysis of bulk magnetization and zero-field neutron diffraction data. The model accounts for most of the observed features but fails to explain the occurrence of a small component Qdelta approximate to -0.005b* observed close to H-c2 when the field is applied along [110]. (C) 2004 Elsevier B.V. All...

  19. Ab initio study of Ni2MnGa under shear deformation

    Directory of Open Access Journals (Sweden)

    Zelený Martin


    Full Text Available The effect of shear deformation on Ni2MnGa magnetic shape memory alloy has been investigated using ab initio electronic structure calculations. We used the projector-augmented wave method for the calculations of total energies and stresses as functions of applied affine shear deformation. The studied nonmodulated martensite (NM phase exhibits a tetragonally distorted L21 structure with c/a > 1. A large strain corresponding to simple shears in {001}, {100} and {100} systems was applied to describe a full path between two equivalent NM lattices. We also studied {101} shear which is related to twining of NM phase. Twin reorientation in this system is possible, because applied positive shear results in path with significantly smaller energetic barrier than for negative shear and for shears in other studied systems. When the full relaxation of lattice parameters is allowed, the barriers further strongly decrease and the structures along the twinning path can be considered as orthorhombic.

  20. Structural and magnetic characterization of Co67Fe4Ni2Si15B12

    International Nuclear Information System (INIS)

    Manjura Hoque, S.; Khan, F.A.; Hakim, M.A.


    Soft magnetic properties of Co-based amorphous alloy of the composition Co 67 Fe 4 Ni 2 Si 15 B 12 have been investigated by isothermal heat treatment up to the conventional crystallization temperature. In the as-cast condition the Curie temperature of the sample is 272 deg. C and saturation magnetization is 74 emu/g. Magnetic properties undergo variation depending on the heat treatment temperature. For the heat treatment temperatures of around 420 and 490 deg. C, superior soft magnetic properties are obtained. For both the temperatures initial permeability, μ' reaches value up to ten times the value of permeability in the as-received samples. Annealing effect on giant magneto-impedance has been observed for the current-driving frequencies of 4.5 and 6 MHz. Field dependence of magneto-impedance shows hysteresis at low field, which is related to the changes in the magnetization process of the sample

  1. Magnetic behavior of the nanophase of YbNi2 alloys (United States)

    Ivanshin, V. A.; Gataullin, E. M.; Sukhanov, A. A.; Ivanshin, N. A.; Rojas, D. P.; Fernández Barquín, L.


    Variations in magnetic properties of the heavy-fermion YbNi2 alloy when milled in a high energy ball milling system have been investigated. The ferromagnetic transition ( T C = 10.4 K) in the initial sample almost vanishes after milling, which leads to the appearance of a magnetic transition at T* = 3.2 K in nanocrystallites. Before milling, processes of spin-lattice relaxation of the Orbach-Aminov type with the participation of the first excited Stark sublevel of the Yb3+ ion located at 75 K are dominating in the electron spin dynamics in the paramagnetic phase of the alloy. A comparative study of the temperature dependence of the magnetic properties and spectra of electron paramagnetic resonance in poly- and nanocrystalline samples indicates the existence of a magnetic inhomogeneity of the compound arising upon milling.

  2. Photon Propagation through Linearly Active Dimers

    Directory of Open Access Journals (Sweden)

    José Delfino Huerta Morales


    Full Text Available We provide an analytic propagator for non-Hermitian dimers showing linear gain or losses in the quantum regime. In particular, we focus on experimentally feasible realizations of the PT -symmetric dimer and provide their mean photon number and second order two-point correlation. We study the propagation of vacuum, single photon spatially-separable, and two-photon spatially-entangled states. We show that each configuration produces a particular signature that might signal their possible uses as photon switches, semi-classical intensity-tunable sources, or spatially entangled sources to mention a few possible applications.

  3. On the asymptotics of dimers on tori


    Kenyon, Richard W.; Sun, Nike; Wilson, David B.


    We study asymptotics of the dimer model on large toric graphs. Let $\\mathbb L$ be a weighted $\\mathbb{Z}^2$-periodic planar graph, and let $\\mathbb{Z}^2 E$ be a large-index sublattice of $\\mathbb{Z}^2$. For $\\mathbb L$ bipartite we show that the dimer partition function on the quotient $\\mathbb{L}/(\\mathbb{Z}^2 E)$ has the asymptotic expansion $\\exp[A f_0 + \\text{fsc} + o(1)]$, where $A$ is the area of $\\mathbb{L}/(\\mathbb{Z}^2 E)$, $f_0$ is the free energy density in the bulk, and $\\text{fsc...

  4. Sigma- versus Pi-Dimerization Modes of Triangulene. (United States)

    Mou, Zhongyu; Kertesz, Miklos


    We show that the diradicaloid triangulene, a graphene nano-flake molecule, can aggregate in a variety of dimerization modes. We found by density functional theory modeling a number of triangulene dimers including six doubly bonded σ-dimers in addition to the previously reported six pancake bonded π-dimer isomers. The σ-dimers display a wide range of stabilities: the interaction energy of the most stable σ-dimer is -25.17 kcal mol -1 . Besides the doubly bonded σ-dimers with closed shell ground states, we also found an open-shell singly σ-bonded diradicaloid dimer. We found an interesting isomerization route between a doubly bonded σ-dimer, a singly bonded σ-dimer with a low-lying triplet state and two π-bonded dimers with low-lying quintet states. Derivatives of triangulene, trioxo-triangulenes (TOTs) have been previously characterized experimentally. Here, we show the reasons why so far only the π-dimer but not the σ-dimer was experimentally observed for all TOTs. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Superconductivity and anomalous normal state in the CePd2Si2/CeNi2Ge2 system

    International Nuclear Information System (INIS)

    Grosche, F.M.; Lister, S.J.S.; Carter, F.V.; Saxena, S.S.; Haselwimmer, R.K.W.; Mathur, N.D.; Julian, S.R.; Lonzarich, G.G.


    The unconventional nonmagnetic metal CeNi 2 Ge 2 is characterised at ambient pressure by temperature dependences of the specific heat and of the resistivity which deviate strongly from standard Fermi-liquid predictions and are reminiscent of the behaviour observed in its sibling system CePd 2 Si 2 above the critical pressure at which magnetic order is suppressed. We have explored the CePd 2 Si 2 /CeNi 2 Ge 2 phase diagram in a series of resistivity measurements under high hydrostatic pressure, p. At p>15 kbar, a new superconducting transition appears below 220 mK in CeNi 2 Ge 2 and shifts to higher temperatures with increasing pressure, reaching ∝400 mK at p∝26 kbar. (orig.)

  6. Self-assembled 3D flower-like Ni2+-Fe3+ layered double hydroxides and their calcined products

    International Nuclear Information System (INIS)

    Xiao Ting; Tang Yiwen; Jia Zhiyong; Li Dawei; Hu Xiaoyan; Li Bihui; Luo Lijuan


    This paper describes a facile solvothermal method to synthesize self-assembled three-dimensional (3D) Ni 2+ -Fe 3+ layered double hydroxides (LDHs). Flower-like Ni 2+ -Fe 3+ LDHs constructed of thin nanopetals were obtained using ethylene glycol (EG) as a chelating reagent and urea as a hydrolysis agent. The reaction mechanism and self-assembly process are discussed. After calcinating the as-prepared LDHs at 450 0 C in nitrogen gas, porous NiO/NiFe 2 O 4 nanosheets were obtained. This work resulted in the development of a simple, cheap, and effective route for the fabrication of large area Ni 2+ -Fe 3+ LDHs as well as porous NiO/NiFe 2 O 4 nanosheets.

  7. Structural insights into the intertwined dimer of fyn SH2. (United States)

    Huculeci, Radu; Garcia-Pino, Abel; Buts, Lieven; Lenaerts, Tom; van Nuland, Nico


    Src homology 2 domains are interaction modules dedicated to the recognition of phosphotyrosine sites incorporated in numerous proteins found in intracellular signaling pathways. Here we provide for the first time structural insight into the dimerization of Fyn SH2 both in solution and in crystalline conditions, providing novel crystal structures of both the dimer and peptide-bound structures of Fyn SH2. Using nuclear magnetic resonance chemical shift analysis, we show how the peptide is able to eradicate the dimerization, leading to monomeric SH2 in its bound state. Furthermore, we show that Fyn SH2's dimer form differs from other SH2 dimers reported earlier. Interestingly, the Fyn dimer can be used to construct a completed dimer model of Fyn without any steric clashes. Together these results extend our understanding of SH2 dimerization, giving structural details, on one hand, and suggesting a possible physiological relevance of such behavior, on the other hand. © 2015 The Protein Society.

  8. Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study


    Tetteh, Samuel


    The interaction between nickel (Ni2+), copper (Cu2+), and zinc (Zn2+) ions and 1-methylimidazole has been studied by exploring the geometries of eleven crystal structures in the Cambridge Structural Database (CSD). The coordination behavior of the respective ions was further investigated by means of density functional theory (DFT) methods. The gas-phase complexes were fully optimized using B3LYP/GENECP functionals with 6-31G∗ and LANL2DZ basis sets. The Ni2+ and Cu2+ complexes show distorted ...

  9. Synthesis and characterization of monomeric and dimeric ...

    African Journals Online (AJOL)

    The two complexes are isostructural, with the central metal atom lying on a crystallographic 2-fold axis. Both complexes are approximately octahedral, the coordination being provided by two trans pyridine nitrogen atoms and two cis amine nitrogen atoms from the oxime ligands, and by two cis chlorides. The dimeric ...

  10. The hyperfine spectrum of hydrogen dimers

    International Nuclear Information System (INIS)

    Verberne, J.F.C.


    The authors' aim was to obtain the level scheme for the hydrogen dimers and to investigate the angle dependent interactions by analyzing the zero magnetic field hyperfine spectrum of the ortho-ortho and ortho-para species. The results were tested by several recent semi-empirical and ab initio potentials. (Auth.)

  11. What factors control dimerization of coniferyl alcohol? (United States)

    Carl J. Houtman


    Data suggest that the dimerization of coniferyl alcohol is not under thermodynamic control. In this study, molecular dynamics calculations were used to estimate the effect of the solvent environment. In water, the coniferyl alcohol radicals were forced to associate by the formation of a solvent cage. In glycerol, the solvent cage effect appeared to be absent. These...

  12. Effect of Molybdenum on the Corrosion Behavior of High-Entropy Alloys CoCrFeNi2 and CoCrFeNi2Mo0.25 under Sodium Chloride Aqueous Conditions

    Directory of Open Access Journals (Sweden)

    Alvaro A. Rodriguez


    Full Text Available The corrosion behavior of high-entropy alloys (HEAs CoCrFeNi2 and CoCrFeNi2Mo0.25 was investigated in 3.5 wt. percent sodium chloride (NaCl at 25°C by electrochemical methods. Their corrosion parameters were compared to those of HASTELLOY® C-276 (UNS N10276 and stainless steel 316L (UNS 31600 to assess the suitability of HEAs for potential industrial applications in NaCl simulating seawater type environments. The corrosion rates were calculated using corrosion current determined from electrochemical experiments for each of the alloys. In addition, potentiodynamic polarization measurements can indicate active, passive, and transpassive behavior of the metal as well as potential susceptibility to pitting corrosion. Cyclic voltammetry (CV can confirm the alloy susceptibility to pitting corrosion. Electrochemical impedance spectroscopy (EIS elucidates the corrosion mechanism under studied conditions. The results of the electrochemical experiments and scanning electron microscopy (SEM analyses of the corroded surfaces revealed general corrosion on alloy CoCrFeNi2Mo0.25 and HASTELLOY C-276 and pitting corrosion on alloy CoCrFeNi2 and stainless steel 316L.

  13. Determination of the Tetramer-Dimer Equilibrium Constant of Rabbit ...

    African Journals Online (AJOL)

    Hemoglobin is a tetrameric protein which is able to dissociate into dimers. The dimers can in turn dissociate into tetramers. It has been found that dimers are more reactive than tetramers. The difference in the reactivity of these two species has been used to determine the tetramerdimer dissociation constant of various ...

  14. Stochastic optimization-based study of dimerization kinetics

    Indian Academy of Sciences (India)

    To this end, we study dimerization kinetics of protein as a model system. We follow the dimerization kinetics using a stochastic simulation algorithm and ... optimization; dimerization kinetics; sensitivity analysis; stochastic simulation ... tion in large molecules and clusters, or the design ..... An unbiased strategy of allocating.

  15. One-step facile synthesis of Ni2P/C as cathode material for Ni/Zn aqueous secondary battery (United States)

    Li, JiLan; Chen, ChangGuo


    Nickel phosphides/carbon(Ni2P/C) composites have been successfully synthesized via a simple one-pot hydrothermal method using glucose as carbon source for the first time. By contrast, the pure Ni2P was prepared under the same conditions without glucose. The results show that glucose not only provide the carbon source, but also prevent the aggregation of Ni2P particles. The as-obtained Ni2P/C composites and pure Ni2P were used as cathode material for alkaline Ni/Zn battery. Owing to unique Ni2P/C composites and loose, Ultra thin flower-like shape the synthesized Ni2P/C material delivers high capacity of 176 mAh g-1 at 1 A g-1 and 82 mAh g-1 at 5 A g-1 current density in Ni2P/C-Zn battery. Moreover, it shows a good cycling life that capacity fading only about 6.2% after 1500 cycles. All of these indicate that the prepared Ni2P/C composites may be a new promising cathode material for Ni-Zn rechargeable battery.

  16. Evidence for momentum-dependent heavy-fermionic electronic structures: Soft x-ray ARPES for the superconductor CeNi2Ge2 in the normal state (United States)

    Nakatani, Y.; Aratani, H.; Fujiwara, H.; Mori, T.; Tsuruta, A.; Tachibana, S.; Yamaguchi, T.; Kiss, T.; Yamasaki, A.; Yasui, A.; Yamagami, H.; Miyawaki, J.; Ebihara, T.; Saitoh, Y.; Sekiyama, A.


    We present clear experimental evidence for the momentum-dependent heavy fermionic electronic structures of the 4 f -based strongly correlated system CeNi2Ge2 by soft x-ray angle-resolved photoemission spectroscopy. A comparison between the experimental three-dimensional quasiparticle dispersion of LaNi2Ge2 and CeNi2Ge2 has revealed that heavy fermionic electronic structures are seen in the region surrounding a specific momentum. Furthermore, the wave vectors between the observed "heavy spots" are consistent with a result of neutron scattering reflecting magnetic correlations, which could be a trigger for the superconductivity in CeNi2Ge2 .

  17. Bio-inspired Ni2+-polyphenol hydrophilic network to achieve unconventional high-flux nanofiltration membranes for environmental remediation. (United States)

    You, Fangjie; Xu, Yanchao; Yang, Xiaobin; Zhang, Yanqiu; Shao, Lu


    A novel Ni 2+ -polyphenol network was designed as an excellent bio-coating by a one-step strategy to obtain nanofiltration membranes, possessing unconventional high water flux up to 56.1 L m -2 h -1 bar -1 with rose bengal (RB) rejection above 95%. This study provides a facile approach to prepare highly-efficient nanofiltration membranes for wastewater remediation.

  18. Influence of structural transition on the electronic structures and physical properties of Ni2MnGa alloy films

    International Nuclear Information System (INIS)

    Kim, K. W.; Kudryavtsev, Y. V.; Rhee, J. Y.; Lee, N. N.; Lee, Y. P.


    Ordered and disordered Ni 2 MnGa alloy films were prepared by flash evaporation onto substrates maintained at 720 K and 150 K, respectively. The results show that the ordered films behave in nearly the same way as the bulk Ni 2 MnGa ferromagnetic shape-memory alloy, including the martensitic transformation at 200 K, while the disordered films exhibit characteristics of amorphous alloys. It was also found that the disordering in Ni 2 MnGa alloy films did not change to any appreciable magnetic ordering down to 4 K. Annealing of the disordered films restores the ordered structure with an almost full recovery of the magnetic, magneto-optical and transport properties of the ordered Ni 2 MnGa alloy films. It was also understood, for the first time, how the structural ordering in the films influences the physical properties, including the surprising loss of ferromagnetism in the disordered films, as a result of performing electronic-structure calculations.

  19. Hydrodeoxygenation of guaiacol over Ni2P/SiO2–reaction mechanism and catalyst deactivation

    NARCIS (Netherlands)

    Lan, X.; Hensen, E.J.M.; Weber, T.


    The catalytic hydrodeoxygenation of guaiacol, a phenolic model compound of biomass lignin pyrolysis products, has been investigated under atmospheric pressure in H2 utilizing a Ni2P/SiO2 catalyst. Reaction networks are proposed based on the product distribution as a function of contact time and the

  20. Nanocrystal Growth in Thermally Treated Fe75Ni2Si8B13C2 Amorphous Alloy

    Czech Academy of Sciences Publication Activity Database

    Minić, Dragica M.; Blagojević, V.; Minić, Dušan M.; David, Bohumil; Pizúrová, Naděžda; Žák, Tomáš

    43A, č. 9 (2012), s. 3062-3069 ISSN 1073-5623 R&D Projects: GA MŠk 1M0512 Institutional support: RVO:68081723 Keywords : Nanocrystal growth * Fe75Ni2Si8B13C2 * Amorphous alloy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.627, year: 2012

  1. Ni2P Makes Application of the PtRu Catalyst Much Stronger in Direct Methanol Fuel Cells. (United States)

    Chang, Jinfa; Feng, Ligang; Liu, Changpeng; Xing, Wei


    PtRu is regarded as the best catalyst for direct methanol fuel cells, but the performance decay resulting from the loss of Ru seriously hinders commercial applications. Herein, we demonstrated that the presence of Ni2 P largely reduces Ru loss, which thus makes the application of PtRu much stronger in direct methanol fuel cells. Outstanding catalytic activity and stability were observed by cyclic voltammetry. Upon integrating the catalyst material into a practical direct methanol fuel cell, the highest maximum power density was achieved on the PtRu-Ni2P/C catalyst among the reference catalysts at different temperatures. A maximum power density of 69.9 mW cm(-2) at 30 °C was obtained on PtRu-Ni2P/C, which is even higher than the power density of the state-of-the-art commercial PtRu catalyst at 70 °C (63.1 mW cm(-2)). Moreover, decay in the performance resulting from Ru loss was greatly reduced owing to the presence of Ni2 P, which is indicative of very promising applications. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Ultrafine and highly disordered Ni 2 Fe 1 nanofoams enabled highly efficient oxygen evolution reaction in alkaline electrolyte

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Shaofang; Song, Junhua; Zhu, Chengzhou; Xu, Gui-Liang; Amine, Khalil; Sun, Chengjun; Li, Xiaolin; Engelhard, Mark H.; Du, Dan; Lin, Yuehe


    Nickel iron hydroxides are the most promising non-noble electrocatalysts for oxygen evolution reaction (OER) in alkaline media. By in situ reduction of metal precursors, compositionally controlled three-dimensional (3D) NixFeyB nanofoams (NFs) are synthesized with high surface area and uniformly distributed bimetallic networks. The resultant ultrafine amorphous Ni2Fe1B NFs exhibit extraordinary electrocatalytic performance toward OER and overall water splitting in alkaline media. At a potential as low as 1.42 V (vs. RHE), Ni2Fe1B NFs can deliver a current density of 10 mA/cm2 and show negligible activity loss after 12 hours’ stability test. Even at large current flux of 100 mA/cm2, an ultralow overpotential of 0.27 V is achieved, which is about 0.18 V more negative than benchmark RuO2. Both ex-situ Mӧssbauer spectroscopy and X-ray Absorption Spectroscopy (XAS) reveal a phase separation and transformation for the Ni2Fe1B catalyst during OER process. The evolution of oxidation state and disordered structure of Ni2Fe1B might be a key to the high catalytic performance for OER.

  3. Effects of Ni(2+) on aluminum hydroxide scale formation and transformation on a simulated drinking water distribution system. (United States)

    Wang, Wendong; Song, Shan; Zhang, Xiaoni; Mitchell Spear, J; Wang, Xiaochang; Wang, Wen; Ding, Zhenzhen; Qiao, Zixia


    Observations of aluminum containing sediments/scales formed within the distribution pipes have been reported for several decades. In this study, the effect of Ni(2+) on the formation and transformation processes of aluminum hydroxide sediment in a simulated drinking water distribution system were investigated using X-ray diffraction spectrum (XRD), Fourier transform infrared spectrum (FT-IR), scanning electron microscope (SEM), and thermodynamic calculation methods. It was determined that the existence of Ni(2+) had notable effects on the formation of bayerite. In the system without Ni(2+) addition, there was no X-ray diffraction signal observed after 400 d of aging. The presence of Ni(2+), however, even when present in small amounts (Ni/Al=1:100) the formation of bayerite would occur in as little as 3d at pH 8.5. As the molar ratio of Ni/Al increase from 1:100 to 1:10, the amount of bayerite formed on the pipeline increased further; meanwhile, the specific area of the pipe scale decreased from 160 to 122 m(2)g(-1). In the system with Ni/Al molar ratio at 1:3, the diffraction spectrum strength of bayerite became weaker, and disappeared when Ni/Al molar ratios increased above 1:1. At these highs Ni/Al molar ratios, Ni5Al4O11⋅18H2O was determined to be the major component of the pipe scale. Further study indicated that the presence of Ni(2+) promoted the formation of bayerite and Ni5Al4O11⋅18H2O under basic conditions. At lower pH (6.5) however, the existence of Ni(2+) had little effect on the formation of bayerite and Ni5Al4O11⋅18H2O, rather the adsorption of amorphous Al(OH)3 for Ni(2+) promoted the formation of crystal Ni(OH)2. Copyright © 2013 Elsevier Ltd. All rights reserved.

  4. Pyrimidine dimer formation and repair in human skin

    International Nuclear Information System (INIS)

    Sutherland, B.M.; Harber, L.C.; Kochevar, I.E.


    Cyclobutyl pyrimidine dimers have been detected in the DNA of human skin following in vivo irradiation with suberythermal doses of ultraviolet (UV) radiation from FS-20 sun lamp fluorescent tubes. Dimers were assayed by treatment of extracted DNA with Micrococus luteus UV-specific endonuclease, alkaline agarose electrophoresis, and ethidum bromide staining. This technique, in contrast to conventional dimer assays, can be used with nonradioactive DNA and is optimal at low UV light doses. These data suggest that some dimer disappearance by excision repair occurs within 20 min of UV irradiation and that photoreactivation of dimers can make a contribution to the total repair process

  5. Structural and elastic properties of Ni2+xMn1-xGa alloys

    International Nuclear Information System (INIS)

    Ghosh, Subhradip; Vitos, Levente; Sanyal, Biplab


    The structural parameters and the energetics of the Ni 2+x Mn 1-x Ga alloys have been investigated by the first-principles Exact Muffin Tin Orbital-Coherent Potential Approximation (EMTO-CPA) for 0.10 m . The qualitative behavior of δE with variation of x has been found to be in agreement with the experimentally observed variation of T m with x. The elastic constants for the entire range of x have also been calculated and the determination of a relationship between δE and the elastic shear modulus has been attempted. It is seen that δE varies linearly with elastic shear modulus C', qualitatively similar to the relation between T m and C'. The energetics calculated with the EMTO method agrees quite well with the all-electron full-potential results ensuring the accuracy of the method. These results show that the EMTO-CPA method is one of the most reliable and accurate first-principles methods, in the context of off-stoichiometric alloys which undergo martensitic phase transformations.

  6. The magnetic structure of GdNi2B2C investigated by neutron powder diffraction

    International Nuclear Information System (INIS)

    Barcza, A.; Rotter, M.; Doerr, M.; Beuneu, B.


    Full text: The group of ReT 2 B 2 C (Re=rare earth, T=transition metal) shows a very interesting interplay between magnetism and superconductivity due to the rare earth metals. In this work the magnetism of GdNi 2 B 2 C was studied with neutron diffraction. Previous investigations with x-ray diffraction methods have determined the crystal structure as a body centered tetragonal structure (I 4/mmm). Hot neutrons were used for the diffraction experiment, because the absorption cross section of Gd is significantly smaller for short wavelengths. The investigated compound orders magnetically at TN=19.5 K, and so the experiment was carried out at two temperatures, namely 30 K and 2.2 K. The results show a incommensurate spin structure with a propagation vector of (0.55 0 0). To confirm this results additional simulations of the spin structure were done based on the Standard Model of rare earth magnetism. A neutron diffraction pattern was calculated using the McPhase program package and is compared to the experimental data. (author)

  7. Zeolite Synthesized from Coal Fly Ash Produced by a Gasification Process for Ni2+ Removal from Water

    Directory of Open Access Journals (Sweden)

    Yixin Zhang


    Full Text Available There are increasing demands and great potential of coal gasification in China, but there is a lack of studies focused on the disposal and utilization of coal fly ash produced by the gasification process. In this study, a coal fly ash sample derived from a gasifier in Jincheng, China, was utilized as raw material for the synthesis of zeolite by alkali fusion followed by hydrothermal treatments. The effects of operation conditions on the cation exchange capacity (CEC of synthesized zeolite were investigated. The synthesized zeolite with the highest CEC (270.4 meq/100 g, with abundant zeolite X and small amount of zeolite A, was produced by 1.5 h alkali fusion under 550 °C with NaOH/coal fly ash ratio 1.2 g/g followed by 15 h hydrothermal treatment under 90 °C with liquid/solid ratio 5 mL/g and applied in Ni2+ removal from water. The removal rate and the adsorption capacity of Ni2+ from water by the synthesized zeolite were determined at the different pH, contact time, adsorbent dose and initial Ni2+ concentration. The experimental data of adsorption were interpreted in terms of Freundlich and Langmuir equations. The adsorption of Ni2+ by the synthesized zeolite was found to fit sufficient using the Langmuir isotherm. More than 90% of Ni2+ in water could be removed by synthesized zeolite under the proper conditions. We show that the coal fly ash produced by the gasification process has great potential to be used as an alternative and cheap source in the production of adsorbents.

  8. Fibrillar dimer formation of islet amyloid polypeptides

    Energy Technology Data Exchange (ETDEWEB)

    Chiu, Chi-cheng [Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States); de Pablo, Juan J. [Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)


    Amyloid deposits of human islet amyloid polypeptide (hIAPP), a 37-residue hormone co-produced with insulin, have been implicated in the development of type 2 diabetes. Residues 20 – 29 of hIAPP have been proposed to constitute the amyloidogenic core for the aggregation process, yet the segment is mostly unstructured in the mature fibril, according to solid-state NMR data. Here we use molecular simulations combined with bias-exchange metadynamics to characterize the conformational free energies of hIAPP fibrillar dimer and its derivative, pramlintide. We show that residues 20 – 29 are involved in an intermediate that exhibits transient β-sheets, consistent with recent experimental and simulation results. By comparing the aggregation of hIAPP and pramlintide, we illustrate the effects of proline residues on inhibition of the dimerization of IAPP. The mechanistic insights presented here could be useful for development of therapeutic inhibitors of hIAPP amyloid formation.

  9. An introduction to the dimer model

    International Nuclear Information System (INIS)

    Kenyon, R.


    A perfect matching of a graph is a subset of edges which covers every vertex exactly once, that is, for every vertex there is exactly one edge in the set with that vertex as endpoint. The dimer model is the study of the set of perfect matchings of a (possibly infinite) graph. The most well-known example is when the graph is Z 2 , for which perfect matchings are equivalent (via a simple duality) to domino tilings, that is, tilings of the plane with 2 x 1 and 1 x 2 rectangles. In the first three sections we study domino tilings of the plane and of finite polygonal regions, or equivalently, perfect matchings on Z 2 and subgraphs of Z 2 . In the last two sections we study the FK-percolation model and the dimer model on a more general family of planar graphs

  10. Revisiting the Optical PT-Symmetric Dimer

    Directory of Open Access Journals (Sweden)

    José Delfino Huerta Morales


    Full Text Available Optics has proved a fertile ground for the experimental simulation of quantum mechanics. Most recently, optical realizations of PT -symmetric quantum mechanics have been shown, both theoretically and experimentally, opening the door to international efforts aiming at the design of practical optical devices exploiting this symmetry. Here, we focus on the optical PT -symmetric dimer, a two-waveguide coupler where the materials show symmetric effective gain and loss, and provide a review of the linear and nonlinear optical realizations from a symmetry-based point of view. We go beyond a simple review of the literature and show that the dimer is just the smallest of a class of planar N-waveguide couplers that are the optical realization of the Lorentz group in 2 + 1 dimensions. Furthermore, we provide a formulation to describe light propagation through waveguide couplers described by non-Hermitian mode coupling matrices based on a non-Hermitian generalization of the Ehrenfest theorem.

  11. Palmitoylated APP Forms Dimers, Cleaved by BACE1.

    Directory of Open Access Journals (Sweden)

    Raja Bhattacharyya

    Full Text Available A major rate-limiting step for Aβ generation and deposition in Alzheimer's disease brains is BACE1-mediated cleavage (β-cleavage of the amyloid precursor protein (APP. We previously reported that APP undergoes palmitoylation at two cysteine residues (Cys186 and Cys187 in the E1-ectodomain. 8-10% of total APP is palmitoylated in vitro and in vivo. Palmitoylated APP (palAPP shows greater preference for β-cleavage than total APP in detergent resistant lipid rafts. Protein palmitoylation is known to promote protein dimerization. Since dimerization of APP at its E1-ectodomain results in elevated BACE1-mediated cleavage of APP, we have now investigated whether palmitoylation of APP affects its dimerization and whether this leads to elevated β-cleavage of the protein. Here we report that over 90% of palAPP is dimerized while only ~20% of total APP forms dimers. PalAPP-dimers are predominantly cis-oriented while total APP dimerizes in both cis- and trans-orientation. PalAPP forms dimers 4.5-times more efficiently than total APP. Overexpression of the palmitoylating enzymes DHHC7 and DHHC21 that increase palAPP levels and Aβ release, also increased APP dimerization in cells. Conversely, inhibition of APP palmitoylation by pharmacological inhibitors reduced APP-dimerization in coimmunoprecipitation and FLIM/FRET assays. Finally, in vitro BACE1-activity assays demonstrate that palmitoylation-dependent dimerization of APP promotes β-cleavage of APP in lipid-rich detergent resistant cell membranes (DRMs, when compared to total APP. Most importantly, generation of sAPPβ-sAPPβ dimers is dependent on APP-palmitoylation while total sAPPβ generation is not. Since BACE1 shows preference for palAPP dimers over total APP, palAPP dimers may serve as novel targets for effective β-cleavage inhibitors of APP as opposed to BACE1 inhibitors.

  12. Oxidation of NAD dimers by horseradish peroxidase.


    Avigliano, L; Carelli, V; Casini, A; Finazzi-Agrò, A; Liberatore, F


    Horseradish peroxidase catalyses the oxidation of NAD dimers, (NAD)2, to NAD+ in accordance with a reaction that is pH-dependent and requires 1 mol of O2 per 2 mol of (NAD)2. Horseradish peroxidase also catalyses the peroxidation of (NAD)2 to NAD+. In contrast, bacterial NADH peroxidase does not catalyse the peroxidation or the oxidation of (NAD)2. A free-radical mechanism is proposed for both horseradish-peroxidase-catalysed oxidation and peroxidation of (NAD)2.

  13. On the dimerization of linear polymers

    International Nuclear Information System (INIS)

    Aragao Carvalho, C. de.


    We use the continuum limit of the Su-Schrieffer-Heeger model for linear polymers to construct its effective potential (Gibbs free energy) both at zero and finite temperature. We study both trans and cis-polymers. Our results show that, depending on a renormalization condition to be extracted from experiment, there are several possibilities for the minima of the dimerized ground state of cis-polymers. All calculations are done in the one-loop approximation. (author). 16 refs, 3 figs

  14. Entanglement in a Dimerized Antiferromagnetic Heisenberg Chain


    Hao, Xiang; Zhu, Shiqun


    The entanglement properties in an antiferromagnetic dimerized Heisenberg spin-1/2 chain are investigated. The entanglement gap, which is the difference between the ground-state energy and the minimal energy that any separable state can attain, is calculated to detect the entanglement. It is found that the entanglement gap can be increased by varying the alternation parameter. Through thermal energy, the witness of the entanglement can determine a characteristic temperature below that an entan...

  15. Dimer monomer transition and dimer re-formation play important role for ATM cellular function during DNA repair

    International Nuclear Information System (INIS)

    Du, Fengxia; Zhang, Minjie; Li, Xiaohua; Yang, Caiyun; Meng, Hao; Wang, Dong; Chang, Shuang; Xu, Ye; Price, Brendan; Sun, Yingli


    Highlights: • ATM phosphorylates the opposite strand of the dimer in response to DNA damage. • The PETPVFRLT box of ATM plays a key role in its dimer dissociation in DNA repair. • The dephosphorylation of ATM is critical for dimer re-formation after DNA repair. - Abstract: The ATM protein kinase, is a serine/threonine protein kinase that is recruited and activated by DNA double-strand breaks, mediates responses to ionizing radiation in mammalian cells. Here we show that ATM is held inactive in unirradiated cells as a dimer and phosphorylates the opposite strand of the dimer in response to DNA damage. Cellular irradiation induces rapid intermolecular autophosphorylation of serine 1981 that causes dimer dissociation and initiates cellular ATM kinase activity. ATM cannot phosphorylate the substrates when it could not undergo dimer monomer transition. After DNA repair, the active monomer will undergo dephosphorylation to form dimer again and dephosphorylation is critical for dimer re-formation. Our work reveals novel function of ATM dimer monomer transition and explains why ATM dimer monomer transition plays such important role for ATM cellular activity during DNA repair

  16. First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound

    Directory of Open Access Journals (Sweden)

    Shuli Tang


    Full Text Available In this paper, the electronic, mechanical and thermodynamic properties of AlNi2Ti are studied by first-principles calculations in order to reveal the influence of AlNi2Ti as an interfacial phase on ZTA (zirconia toughened alumina/Fe. The results show that AlNi2Ti has relatively high mechanical properties, which will benefit the impact or wear resistance of the ZTA/Fe composite. The values of bulk, shear and Young’s modulus are 164.2, 63.2 and 168.1 GPa respectively, and the hardness of AlNi2Ti (4.4 GPa is comparable to common ferrous materials. The intrinsic ductile nature and strong metallic bonding character of AlNi2Ti are confirmed by B/G and Poisson’s ratio. AlNi2Ti shows isotropy bulk modulus and anisotropic elasticity in different crystallographic directions. At room temperature, the linear thermal expansion coefficient (LTEC of AlNi2Ti estimated by quasi-harmonic approximation (QHA based on Debye model is 10.6 × 10−6 K−1, close to LTECs of zirconia toughened alumina and iron. Therefore, the thermal matching of ZTA/Fe composite with AlNi2Ti interfacial phase can be improved. Other thermodynamic properties including Debye temperature, sound velocity, thermal conductivity and heat capacity, as well as electronic properties, are also calculated.

  17. Enhanced Photocatalytic Hydrogen Evolution by Loading Cd0.5Zn0.5S QDs onto Ni2P Porous Nanosheets (United States)

    Xiao, Lingfeng; Su, Tong; Wang, Zhuo; Zhang, Kun; Peng, Xiaoniu; Han, Yibo; Li, Quan; Wang, Xina


    Ni2P has been decorated on CdS nanowires or nanorods for efficient photocatalytic H2 production, whereas the specific surface area remains limited because of the large size. Here, the composites of Cd0.5Zn0.5S quantum dots (QDs) on thin Ni2P porous nanosheets with high specific surface area were constructed for noble metal-free photocatalytic H2 generation. The porous Ni2P nanosheets, which were formed by the interconnection of 15-30 nm-sized Ni2P nanoparticles, allowed the uniform loading of 7 nm-sized Cd0.5Zn0.5S QDs and the loading density being controllable. By tuning the content of Ni2P, H2 generation rates of 43.3 μM h- 1 (1 mg photocatalyst) and 700 μM h- 1 (100 mg photocatalyst) and a solar to hydrogen efficiency of 1.5% were achieved for the Ni2P-Cd0.5Zn0.5S composites. The effect of Ni2P content on the light absorption, photoluminescence, and electrochemical property of the composite was systematically studied. Together with the band structure calculation based on density functional theory, the promotion of Ni2P in charge transfer and HER activity together with the shading effect on light absorption were revealed. Such a strategy can be applied to other photocatalysts toward efficient solar hydrogen generation.

  18. Effect of Abrasive Machining on the Electrical Properties Cu86Mn12Ni2 Alloy Shunts

    Directory of Open Access Journals (Sweden)

    Siti Nabilah Misti


    Full Text Available This paper studies the effect of abrasive trimming on the electrical properties of Cu86Mn12Ni2 Manganin alloy shunt resistors. A precision abrasive trimming system for fine tuning the resistance tolerance of high current Manganin shunt resistors is proposed. The system is shown to be capable of reducing the resistance tolerance of 100 μΩ shunts from their standard value of ±5% to <±1% by removing controlled amounts of Manganin material using a square cut trim geometry. The temperature coefficient of resistance (TCR, high current, and high temperature performance of the trimmed shunts was compared to that of untrimmed parts to determine if trimming had any detrimental effect on these key electrical performance parameters of the device. It was shown that the TCR value was reduced following trimming with typical results of +106 ppm/°C and +93 ppm/°C for untrimmed and trimmed parts respectively. When subjected to a high current of 200 A the trimmed parts showed a slight increase in temperature rise to 203 °C, as compared to 194 °C for the untrimmed parts, but both had significant temporary increases in resistance of up to 1.3 μΩ. The results for resistance change following high temperature storage at 200 °C for 168 h were also significant for both untrimmed and trimmed parts with shifts of 1.85% and 2.29% respectively and these results were related to surface oxidation of the Manganin alloy which was accelerated for the freshly exposed surfaces of the trimmed part.

  19. Peptides Interfering 3A Protein Dimerization Decrease FMDV Multiplication.

    Directory of Open Access Journals (Sweden)

    Mónica González-Magaldi

    Full Text Available Nonstructural protein 3A is involved in relevant functions in foot-and-mouth disease virus (FMDV replication. FMDV 3A can form homodimers and preservation of the two hydrophobic α-helices (α1 and α2 that stabilize the dimer interface is essential for virus replication. In this work, small peptides mimicking residues involved in the dimer interface were used to interfere with dimerization and thus gain insight on its biological function. The dimer interface peptides α1, α2 and that spanning the two hydrophobic α-helices, α12, impaired in vitro dimer formation of a peptide containing the two α-helices, this effect being higher with peptide α12. To assess the effect of dimer inhibition in cultured cells, the interfering peptides were N-terminally fused to a heptaarginine (R7 sequence to favor their intracellular translocation. Thus, when fused to R7, interference peptides (100 μM were able to inhibit dimerization of transiently expressed 3A, the higher inhibitions being found with peptides α1 and α12. The 3A dimerization impairment exerted by the peptides correlated with significant, specific reductions in the viral yield recovered from peptide-treated FMDV infected cells. In this case, α2 was the only peptide producing significant reductions at concentrations lower than 100 μM. Thus, dimer interface peptides constitute a tool to understand the structure-function relationship of this viral protein and point to 3A dimerization as a potential antiviral target.

  20. Study of electric resistivity in function of temperature in Ni2Mn (Sn1-x Inx) type Heuster alloys

    International Nuclear Information System (INIS)

    Fraga, G.L.F.


    The electric resistivity as a function of temperature and concentration was measured in the range 4.2 2 Mn (Sn i-x In x ), with x = 0; 0.02; 0.05; 0.10; 0.15; 0.85; 0.90; 0.95; 0.98 and 1.00. In the lower temperature region (7 n - law. The 0 2 function; the linear term is mostly ascribed to electron-phonon scattering process and the quadratic one to magnetic scattering mechanism. For the ternary alloys Ni 2 MnSn and Ni 2 MnIn the experimental magnetic term BT 2 is well fitted by the Kasuya's magnetic spin-disorder model. (author) [pt

  1. Properties of a magnetic superconductor with weak magnetization-application to ErNi2B2C

    International Nuclear Information System (INIS)

    Ng, T.K.; Leung, W.T.


    Using a Ginsburg-Landau free-energy functional, we study the H-T phase diagram of a weak magnetic superconductor, where the magnetization from the magnetic component is marginal in supporting a spontaneous vortex phase. In particular, the competition between the spiral state and spontaneous vortex phase is analysed. Our theory is applied to understand the magnetic properties of ErNi 2 B 2 C. (orig.)

  2. Fe2Ni2N nanosheet array: an efficient non-noble-metal electrocatalyst for non-enzymatic glucose sensing (United States)

    You, Chao; Dai, Rui; Cao, Xiaoqin; Ji, Yuyao; Qu, Fengli; Liu, Zhiang; Du, Gu; Asiri, Abdullah M.; Xiong, Xiaoli; Sun, Xuping; Huang, Ke


    It is very important to develop enhanced electrochemical sensing platforms for molecular detection and non-noble-metal nanoarray architecture, as electrochemical catalyst electrodes have attracted great attention due to their large specific surface area and easy accessibility to target molecules. In this paper, we demonstrate that an Fe2Ni2N nanosheet array grown on Ti mesh (Fe2Ni2N NS/TM) shows high electrocatalytic activity toward glucose electrooxidation in alkaline medium. As an electrochemical glucose sensor, such an Fe2Ni2N NS/TM catalyst electrode demonstrates superior sensing performance with a short response time of less than 5 s, a wide linear range of 0.05 μM-1.5 mM, a low detection limit of 0.038 μM (S/N = 3), a high sensitivity of 6250 μA mM-1 cm-2, as well as high selectivity and long-term stability.

  3. A novel branched TAT(47-57) peptide for selective Ni(2+) introduction into the human fibrosarcoma cell nucleus. (United States)

    Szyrwiel, Łukasz; Shimura, Mari; Shirataki, Junko; Matsuyama, Satoshi; Matsunaga, Akihiro; Setner, Bartosz; Szczukowski, Łukasz; Szewczuk, Zbigniew; Yamauchi, Kazuto; Malinka, Wiesław; Chavatte, Laurent; Łobinski, Ryszard


    A TAT47-57 peptide was modified on the N-terminus by elongation with a 2,3-diaminopropionic acid residue and then by coupling of two histidine residues on its N-atoms. This branched peptide could bind to Ni under physiological conditions as a 1 : 1 complex. We demonstrated that the complex was quantitatively taken up by human fibrosarcoma cells, in contrast to Ni(2+) ions. Ni localization (especially at the nuclei) was confirmed by imaging using both scanning X-ray fluorescence microscopy and Newport Green fluorescence. A competitive assay with Newport Green showed that the latter displaced the peptide ligand from the Ni-complex. Ni(2+) delivered as a complex with the designed peptide induced substantially more DNA damage than when introduced as a free ion. The availability of such a construct opens up the way to investigate the importance of the nucleus as a target for the cytotoxicity, genotoxicity or carcinogenicity of Ni(2+).

  4. A New Approach to Deep Desulfurization of Light Cycle Oil over Ni2P Catalysts: Combined Selective Oxidation and Hydrotreating

    Directory of Open Access Journals (Sweden)

    Gwang-Nam Yun


    Full Text Available Amphiphilic phosphotungstic acid (A-PTA and Ni2P/SBA-15 catalysts were prepared to apply for selective oxidation of refractory sulfur compounds in light cycle oils and hydrotreating of the oxidized S compounds, respectively. Physical properties of the catalyst samples were analyzed by BET, CO uptake chemisorption, and TEM. Structural properties for the supported Ni2P catalysts were analyzed by X-ray diffraction (XRD and extended X-ray absorption fine structure (XAFS spectroscopy. The selective oxidation of S compounds in the LCO feed was conducted in a batch reactor at H2O2/S ratio of 10, atmospheric pressure and 353 K and then the products were fed to a continuous flow fixed-bed reactor for hydrotreating at 623 K, 3.0 MPa, and LHSV’s of 0.5–2.0 h−1. A-PTA catalyst showed a high oxidation conversion of 95% for a real LCO feed. The following hydrotreating led to a hydrodesulfurization (HDS conversion of 99.6% and a hydrodenitrogenation (HDN conversion of 94.7% over Ni2P/SBA-15, which were much higher than those of direct hydrotreating results which gave an HDS conversion of 63.5% and an HDN conversion of 17.5% based on the same LHSV of 2.0 h−1. It was revealed that the reduction in refractory nitrogen compounds after oxidative treatment contributed to the increase of the following HDS activity.

  5. Impurity induced antiferromagnetic order in Haldane gap compound SrNi2-xMgxV2O8

    International Nuclear Information System (INIS)

    Pahari, B.; Ghoshray, K.; Ghoshray, A.; Samanta, T.; Das, I.


    The effect of nonmagnetic Mg 2+ doping in SrNi 2 V 2 O 8 , a Haldane gap system with a disordered ground state, was investigated using DC magnetic susceptibility and heat capacity measurements in polycrystalline samples of SrNi 2-x Mg x V 2 O 8 with x=0.03, 0.05, 0.07, 0.1 and 0.14. The results clearly reveal that the substitution of Ni 2+ (S=1) ion by Mg 2+ (S=0) ion induces a magnetic phase transition with the ordering temperatures lying in the range 3.4-4.3K, for the samples with lowest and highest value of x. The intrachain exchange constant (J/k B ) and the Haldane gap (Δ) for all the compounds were estimated to be ∼98+/-2 and 25K, respectively, which are close to that of the undoped compound. The magnetization data further suggest that the compounds exhibit metamagnetic behavior below T N , supporting a picture of antiferromagnet with significant magnetic anisotropy and competing intrachain and interchain interactions

  6. Dimerization in the Grb7 Protein


    Peterson, Tabitha A.; Benallie, Renee L.; Bradford, Andrew M.; Pias, Sally C.; Yazzie, Jaron.; Lor, Siamee N.; Haulsee, Zachary M.; Park, Chad K.; Johnson, Dennis L.; Rohrschneider, Larry R.; Spuches, Anne.; Lyons, Barbara A.


    In previous studies, we showed that the tyrosine phosphorylation state of growth factor receptor–bound protein 7 (Grb7) affects its ability to bind to the transcription regulator FHL2 and the cortactin-interacting protein, human HS-1-associated protein-1. Here, we present results describing the importance of dimerization in the Grb7–Src homology 2 (SH2) domain in terms of its structural integrity and the ability to bind phosphorylated tyrosine peptide ligands. A tyrosine phosphorylation-mimic...

  7. Dimerization and oligomerization of the chaperone calreticulin

    DEFF Research Database (Denmark)

    Jørgensen, Charlotte S; Ryder, L Rebekka; Steinø, Anne


    protein. Using PAGE, urea gradient gel electrophoresis, capillary electrophoresis and MS, we show that dimerization through the SH group can be induced by lowering the pH to 5-6, heating, or under conditions that favour partial unfolding such as urea concentrations above 2.6 m or SDS concentrations above...... that favour partial unfolding or an intramolecular local conformational change that allows oligomerization, resulting in a heterogeneous mixture of oligomers consisting of up to 10 calreticulin monomers. The oligomeric calreticulin was very stable, but oligomerization was partially reversed by addition of 8 m...

  8. Dimeric assembly of enterocyte brush border enzymes

    DEFF Research Database (Denmark)

    Danielsen, E M


    The noncovalent, dimeric assembly of small intestinal brush border enzymes was studied by sedimentation analysis in density gradients of extracts of pulse-labeled pig jejunal mucosal explants. Like aminopeptidase N (EC, sucrase-isomaltase (EC, aminopeptidase A (EC 3...... appearance of the liposome-reconstituted enzyme [Norén et al. (1986) J. Biol. Chem. 261, 12306-12309], showing only the inner, membrane-anchored domains of the monomers to be in close contact with one another while the outer domains are far apart. In contrast to the other brush border enzymes studied...

  9. Dimer pair correlations on the brick lattice

    International Nuclear Information System (INIS)

    Yokoi, C.S.O.; Nagle, J.F.; Sulinas, S.R.


    Using exact methods, pair-correlation functions are studied in the dimer model defined on a brick lattice. At long distances these functions exhibit strongly anisotropic algebraic decay and, near criticality, the length scales diverge differently in the two principal directions. The critical exponents are v /sub x/ =1/2 and v /sub y/ =1. These results are in agreement with deductions drawn from recent exact finite-size scaling calculations. We also interpret our results in the light of domain wall theories of commensurate-incommensurate transitions, and in particular we study the relation of the present model to the discrete version of the Pokrovsky-Talapov model introduced by Villain

  10. Tunneling anisotropic magnetoresistance via molecular π orbitals of Pb dimers (United States)

    Schöneberg, Johannes; Ferriani, Paolo; Heinze, Stefan; Weismann, Alexander; Berndt, Richard


    Pb dimers on a ferromagnetic surface are shown to exhibit large tunneling anisotropic magnetoresistance (TAMR) due to molecular π orbitals. Dimers oriented differently with respect to the magnetization directions of a ferromagnetic Fe double layer on W(110) were made with a scanning tunneling microscope. Depending on the dimer orientations, TAMR is absent or as large as 20% at the Fermi level. General arguments and first-principles calculations show that mixing of molecular orbitals due to spin-orbit coupling, which leads to TAMR, is maximal when the magnetization is oriented parallel to the dimer axis.

  11. Enhanced activity of Pt/CNTs anode catalyst for direct methanol fuel cells using Ni2P as co-catalyst (United States)

    Li, Xiang; Luo, Lanping; Peng, Feng; Wang, Hongjuan; Yu, Hao


    The direct methanol fuel cell is a promising energy conversion device because of the utilization of the state-of-the-art platinum (Pt) anode catalyst. In this work, novel Pt/Ni2P/CNTs catalysts were prepared by the H2 reduction method. It was found that the activity and stability of Pt for methanol oxidation reaction (MOR) could be significantly enhanced while using nickel phosphide (Ni2P) nanoparticles as co-catalyst. X-ray photoelectron spectroscopy revealed that the existence of Ni2P affected the particle size and electronic distribution of Pt obviously. Pt/CNTs catalyst, Pt/Ni2P/CNTs catalysts with different Ni2P amount were synthesized, among which Pt/6%Ni2P/CNTs catalyst exhibited the best MOR activity of 1400 mAmg-1Pt, which was almost 2.5 times of the commercial Pt/C-JM catalyst. Moreover, compared to other Pt-based catalysts, this novel Pt/Ni2P/CNTs catalyst also exhibited higher onset current density and better steady current density. The result of this work may provide positive guidance to the research on high efficiency and stability of Pt-based catalyst for direct methanol fuel cells.

  12. Hydroconversion of methyl laurate on bifunctional Ni2P/AlMCM-41 catalyst prepared via in situ phosphorization using triphenylphosphine (United States)

    Zhao, Sha; Zhang, Zhena; Zhu, Kongying; Chen, Jixiang


    A series of Ni2P/AlMCM-41-x bifunctional catalysts with different Si/Al ratios (x) were synthesized by in situ phosphorization of Ni/AlMCM-41-x with triphenylphosphine (nominal Ni/P ratio of 0.75) at 300 °C on a fixed-bed reactor. For comparison, NiP/AlMCM-41-5-TPR was also prepared by the TPR method from the supported nickel phosphate with the Ni/P ratio of 1.0, during which metallic Ni rather than Ni2P formed. TEM images show that Ni and Ni2P particles uniformly distributed in Ni2P/AlMCM-41-x and NiP/AlMCM-41-5-TPR. The Ni2P/AlMCM-41-x acidity increased with decreasing the Si/Al ratio. In the hydroconversion of methyl laurate, the conversions were close to 100% on all catalysts at 360 °C, 3.0 MPa, methyl laurate WHSV of 2 h-1 and H2/methyl laurate ratio of 25. As to Ni2P/AlMCM-41-x, with decreasing the Si/Al ratio, the total selectivity to C11 and C12 hydrocarbons decreased, while the total selectivity to isoundecane and isododecane (Si-C11+i-C12) firstly increased and then decreased. Ni2P/AlMCM-41-5 gave the largest Si-C11+i-C12 of 43.2%. While NiP/AlMCM-41-5-TPR gave higher Si-C11+i-C12 than Ni2P/AlMCM-41-5, it was more active for the undesired Csbnd C bond cleavage and methanation. We propose that the in-situ phosphorization adopted here is a promising approach to preparing Ni2P-based bifunctional catalysts.

  13. Fibrillar dimer formation of islet amyloid polypeptides

    Directory of Open Access Journals (Sweden)

    Chi-cheng Chiu


    Full Text Available Amyloid deposits of human islet amyloid polypeptide (hIAPP, a 37-residue hormone co-produced with insulin, have been implicated in the development of type 2 diabetes. Residues 20 – 29 of hIAPP have been proposed to constitute the amyloidogenic core for the aggregation process, yet the segment is mostly unstructured in the mature fibril, according to solid-state NMR data. Here we use molecular simulations combined with bias-exchange metadynamics to characterize the conformational free energies of hIAPP fibrillar dimer and its derivative, pramlintide. We show that residues 20 – 29 are involved in an intermediate that exhibits transient β-sheets, consistent with recent experimental and simulation results. By comparing the aggregation of hIAPP and pramlintide, we illustrate the effects of proline residues on inhibition of the dimerization of IAPP. The mechanistic insights presented here could be useful for development of therapeutic inhibitors of hIAPP amyloid formation.

  14. Excitonic Behavior of Rhodamine Dimers: A Single-Molecule Study

    NARCIS (Netherlands)

    Hernando Campos, J.; van der Schaaf, Martijn; van Dijk, E.M.H.P.; Sauer, Markus; Garcia Parajo, M.F.; van Hulst, N.F.


    The optical behavior of a dimer of tetramethylrhodamine-5-isothiocyanate has been investigated by means of single-molecule measurements. Bulk absorption and fluorescence spectra show the existence of two populations of the dimer molecule that exhibit distinct excitonic interactions (strong and weak

  15. Two Populations Mean-Field Monomer-Dimer Model (United States)

    Alberici, Diego; Mingione, Emanuele


    A two populations mean-field monomer-dimer model including both hard-core and attractive interactions between dimers is considered. The pressure density in the thermodynamic limit is proved to satisfy a variational principle. A detailed analysis is made in the limit of one population is much smaller than the other and a ferromagnetic mean-field phase transition is found.

  16. On the diffusion and self-trapping of surface dimers (United States)

    Kappus, W.


    The theory of elastic interactions between surface atoms which are caused by substrate strains is applied to the interaction of dimers on the (211) surface of tungsten. From the comparison of theoretical and experimental interactions which were derived from the diffusion behaviour of dimers, conclusions are drawn on the nature of the adatom-substrate bond.

  17. Asymmetric monometallic nanorod nanoparticle dimer and related compositions and methods

    KAUST Repository

    Han, Yu; Huang, Jianfeng; Zhu, Yihan


    and three-dimensional morphology of the dimer, as well as the growth pathway of the AuNP on the AuNR seed, was investigated for this example. The dimer exhibits an extraordinary broadband optical extinction spectrum spanning the UV, visible, and near

  18. Exact Solution of a Generalized Nonlinear Schrodinger Equation Dimer

    DEFF Research Database (Denmark)

    Christiansen, Peter Leth; Maniadis, P.; Tsironis, G.P.


    We present exact solutions for a nonlinear dimer system defined throught a discrete nonlinear Schrodinger equation that contains also an integrable Ablowitz-Ladik term. The solutions are obtained throught a transformation that maps the dimer into a double Sine-Gordon like ordinary nonlinear...... differential equation....

  19. Hydrothermal synthesis and crystal structure of the Ni2(C4H4N2)(V4O12)(H2O)2 and Ni3(C4H4N2)3(V8O23) inorganic-organic hybrid compounds. Thermal, spectroscopic and magnetic studies of the hydrated phase

    International Nuclear Information System (INIS)

    Larrea, Edurne S.; Mesa, Jose L.; Pizarro, Jose L.; Arriortua, Maria I.; Rojo, Teofilo


    Ni 2 (C 4 H 4 N 2 )(V 4 O 12 )(H 2 O) 2 , 1, and Ni 3 (C 4 H 4 N 2 ) 3 (V 8 O 23 ), 2, have been synthesized using mild hydrothermal conditions at 170 deg. C under autogenous pressure. Both phases crystallize in the P-1 triclinic space group, with the unit-cell parameters, a=7.437(7), b=7.571(3), c=7.564(4) A, α=65.64(4), β=76.09(4), γ=86.25(3) o for 1 and a=8.566(2), b=9.117(2), c=12.619(3) A, α=71.05(2), β=83.48(4), γ=61.32(3) o for 2, being Z=2 for both compounds. The crystal structure of the three-dimensional 1 is constructed from layers linked between them through the pyrazine molecules. The sheets are formed by edge-shared [Ni 2 O 6 (H 2 O) 2 N 2 ] nickel(II) dimers octahedra and rings composed by four [V 4 O 12 ] vanadium(V) tetrahedra linked through vertices. The crystal structure of 2 is formed from vertex shared [VO 4 ] tetrahedra that give rise to twelve member rings. [NiO 4 (C 4 H 4 N 2 ) 2 ] ∞ chains, resulting from [NiO 4 N 2 ] octahedra and pyrazine molecules, give rise to a 3D skeleton when connecting to [VO 4 ] tetrahedra. Diffuse reflectance measurements of 1 indicate a slightly distorted octahedral geometry with values of Dq=880, B=980 and C=2700 cm -1 . Magnetic measurements of 1, carried out in the 5.0-300 K range, indicate the existence of antiferromagnetic couplings with a Neel temperature near to 38 K. - Graphical abstract: Crystal structure of a sheet of Ni 2 (C 4 H 4 N 2 )(V 4 O 12 )(H 2 O) 2

  20. Cuboid Ni2 P as a Bifunctional Catalyst for Efficient Hydrogen Generation from Hydrolysis of Ammonia Borane and Electrocatalytic Hydrogen Evolution. (United States)

    Du, Yeshuang; Liu, Chao; Cheng, Gongzhen; Luo, Wei


    The design of high-performance catalysts for hydrogen generation is highly desirable for the upcoming hydrogen economy. Herein, we report the colloidal synthesis of nanocuboid Ni 2 P by the thermal decomposition of nickel chloride hexahydrate (NiCl 2 ⋅6 H 2 O) and trioctylphosphine. The obtained nanocuboid Ni 2 P was characterized by using powder X-ray diffraction, transmission electron microscopy, energy-dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, and inductively coupled plasma atomic emission spectroscopy. For the first time, the as-synthesized nanocuboid Ni 2 P is used as a bifunctional catalyst for hydrogen generation from the hydrolysis of ammonia borane and electrocatalytic hydrogen evolution. Owing to the strong synergistic electronic effect between Ni and P, the as-synthesized Ni 2 P exhibits catalytic performance that is superior to its counterpart without P doping. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Dimers at Ge/Si(001) surfaces: Ge coverage dependent quenching, reactivation of flip-flop motion, and interaction with dimer vacancy lines

    International Nuclear Information System (INIS)

    Hirayama, H.; Mizuno, H.; Yoshida, R.


    We studied Ge coverage (θ Ge ) dependent quenching, reactivation of the flip-flop motion, and interaction with dimer vacancy lines (DVLs) of dimers on Ge/Si(001) surfaces using a scanning tunneling microscope (STM) combined with a molecular beam epitaxy apparatus. Deposition of ∼0.3 ML (monolayer) Ge quenched the flip-flop motion, making all dimers asymmetric. Further deposition introduced DVLs at θ Ge ≥∼0.5 ML, and symmetric dimer domains appeared again locally at θ≥1.5 ML. High-resolution STM images indicated that asymmetric dimer rows always invert their phase in alternation with buckled dimer's up-end at the DVLs. Low-temperature STM images indicated that the symmetric dimer domains were due to flip-flopping of asymmetric dimers activated by large θ Ge at room temperature. The symmetric dimer domains extended along the dimer rows over the DVLs due to the phase correlation

  2. Enhanced Photocatalytic Hydrogen Evolution by Loading Cd0.5Zn0.5S QDs onto Ni2P Porous Nanosheets. (United States)

    Xiao, Lingfeng; Su, Tong; Wang, Zhuo; Zhang, Kun; Peng, Xiaoniu; Han, Yibo; Li, Quan; Wang, Xina


    Ni 2 P has been decorated on CdS nanowires or nanorods for efficient photocatalytic H 2 production, whereas the specific surface area remains limited because of the large size. Here, the composites of Cd 0.5 Zn 0.5 S quantum dots (QDs) on thin Ni 2 P porous nanosheets with high specific surface area were constructed for noble metal-free photocatalytic H 2 generation. The porous Ni 2 P nanosheets, which were formed by the interconnection of 15-30 nm-sized Ni 2 P nanoparticles, allowed the uniform loading of 7 nm-sized Cd 0.5 Zn 0.5 S QDs and the loading density being controllable. By tuning the content of Ni 2 P, H 2 generation rates of 43.3 μM h - 1 (1 mg photocatalyst) and 700 μM h - 1 (100 mg photocatalyst) and a solar to hydrogen efficiency of 1.5% were achieved for the Ni 2 P-Cd 0.5 Zn 0.5 S composites. The effect of Ni 2 P content on the light absorption, photoluminescence, and electrochemical property of the composite was systematically studied. Together with the band structure calculation based on density functional theory, the promotion of Ni 2 P in charge transfer and HER activity together with the shading effect on light absorption were revealed. Such a strategy can be applied to other photocatalysts toward efficient solar hydrogen generation.

  3. Modeling the adsorption of metal ions (Cu 2+, Ni 2+, Pb 2+) onto ACCs using surface complexation models (United States)

    Faur-Brasquet, Catherine; Reddad, Zacaria; Kadirvelu, Krishna; Le Cloirec, Pierre


    Activated carbon cloths (ACCs), whose efficiency has been demonstrated for microorganics adsorption from water, were here studied in the removal of metal ions from aqueous solution. Two ACCs are investigated, they are characterized in terms of porosity parameters (BET specific surface area, percentage of microporosity) and chemical characteristics (acidic surface groups, acidity constants, point of zero charge). A first part consists in the experimental study of three metal ions removal (Cu 2+, Ni 2+ and Pb 2+) in a batch reactor. Isotherms modeling by Freundlich and Brunauer-Emmett-Teller (BET) equations enables the following adsorption order: Cu 2+>Ni 2+>Pb 2+ to be determined for adsorption capacities on a molar basis. It may be related to adsorbates characteristics in terms of electronegativity and ionic radius. The influence of adsorbent's microporosity is also shown. Adsorption experiments carried out for pH values ranging from 2 to 10 demonstrate: (i) an adsorption occurring below the precipitation pH; (ii) the strong influence of pH, with a decrease of electrostatic repulsion due to the formation of less charged hydrolyzed species coupled with a decrease of activated carbon surface charge as pH increases. The second part focuses on the modeling of adsorption versus the pH experimental data by the diffuse layer model (DLM) using Fiteql software. The model is efficient to describe the system behavior in the pH range considered. Regarding complexation constants, they show the following affinity for ACC: Pb 2+>Cu 2+>Ni 2+. They are related to initial concentrations used for the three metal ions.

  4. Dualism of Sensitivity and Selectivity of Porphyrin Dimers in Electroanalysis. (United States)

    Lisak, Grzegorz; Tamaki, Takashi; Ogawa, Takuji


    This work uncovers the application of porphyrin dimers for the use in electroanalysis, such as potentiometric determination of ions. It also puts in question a current perception of an occurrence of the super-Nernstian response, as a result of the possible dimerization of single porphyrins within an ion-selective membrane. To study that, four various porphyrin dimers were used as ionophores, namely, freebase-freebase, Zn-Zn, Zn-freebase, and freebase-Zn. Since the Zn-freebase and freebase-Zn porphyrin dimers carried both anion- and cation-sensitive porphyrin units, their application in ISEs was utilized in both anion- and cation-sensitive sensors. With respect to the lipophilic salt added, both porphyrins dimers were found anion- and cation-sensitive. This allowed using a single molecule as novel type of versatile ionophore (anion- and cation-selective), simply by varying the membrane composition. All anion-sensitive sensors were perchlorate-sensitive, while the cation-selective sensors were silver-sensitive. The selectivity of the sensors depended primarily on the porphyrin dimers in the ion-selective membrane. Furthermore, the selectivity of cation-sensitive dimer based sensors was found significantly superior to the ones measured for the single porphyrin unit based sensors (precursors of the porphyrin dimers). Thus, the dimerization of single porphyrins may actually be a factor to increase or modulate porphyrin selectivity. Moreover, in the case of cation-sensitive sensors, the selectivity vastly depended on the order of porphyrin units in the dimer. This opens a new approach of regulating and adjusting sensitivity and selectivity of the sensor through the application of complex porphyrin systems with more than one porphyrin units with mix sensitive porphyrins.

  5. Quantitative analysis of Ni2+/Ni3+ in Li[NixMnyCoz]O2 cathode materials: Non-linear least-squares fitting of XPS spectra (United States)

    Fu, Zewei; Hu, Juntao; Hu, Wenlong; Yang, Shiyu; Luo, Yunfeng


    Quantitative analysis of Ni2+/Ni3+ using X-ray photoelectron spectroscopy (XPS) is important for evaluating the crystal structure and electrochemical performance of Lithium-nickel-cobalt-manganese oxide (Li[NixMnyCoz]O2, NMC). However, quantitative analysis based on Gaussian/Lorentzian (G/L) peak fitting suffers from the challenges of reproducibility and effectiveness. In this study, the Ni2+ and Ni3+ standard samples and a series of NMC samples with different Ni doping levels were synthesized. The Ni2+/Ni3+ ratios in NMC were quantitatively analyzed by non-linear least-squares fitting (NLLSF). Two Ni 2p overall spectra of synthesized Li [Ni0.33Mn0.33Co0.33]O2(NMC111) and bulk LiNiO2 were used as the Ni2+ and Ni3+ reference standards. Compared to G/L peak fitting, the fitting parameters required no adjustment, meaning that the spectral fitting process was free from operator dependence and the reproducibility was improved. Comparison of residual standard deviation (STD) showed that the fitting quality of NLLSF was superior to that of G/L peaks fitting. Overall, these findings confirmed the reproducibility and effectiveness of the NLLSF method in XPS quantitative analysis of Ni2+/Ni3+ ratio in Li[NixMnyCoz]O2 cathode materials.

  6. Interplay of structural chemistry and magnetism in perovskites; A study of CaLn2Ni2WO9; Ln=La, Pr, Nd (United States)

    Chin, Chun-Mann; Paria Sena, Robert; Hunter, Emily C.; Hadermann, Joke; Battle, Peter D.


    Polycrystalline samples of CaLn2Ni2WO9 (Ln=La, Pr, Nd) have been synthesized and characterised by a combination of X-ray and neutron diffraction, electron microscopy and magnetometry. Each composition adopts a perovskite-like structure with a 5.50, b 5.56, c 7.78 Å, β 90.1° in space group P21/n. Of the two crystallographically distinct six-coordinate sites, one is occupied entirely (Ln=Pr) or predominantly (Ln=La, Nd) by Ni2+ and the other by Ni2+ and W6+ in a ratio of approximately 1:2. None of the compounds shows long-range magnetic order at 5 K. The magnetometry data show that the magnetic moments of the Ni2+ cations form a spin glass below 30 K in each case. The Pr3+ moments in CaPr2Ni2WO9 also freeze but the Nd3+ moments in CaNd2Ni2WO9 do not. This behaviour is contrasted with that observed in other (A,A')B2B'O9 perovskites.

  7. In-situ conversion of rGO/Ni2P composite from GO/Ni-MOF precursor with enhanced electrochemical property (United States)

    Lv, Zijian; Zhong, Qin; Bu, Yunfei


    Owing to the metalloid characteristic and superior electrical conductivity, the metal phosphides have received increasing interests in energy storage systems. Here, xrGO/Ni2P composites are successfully synthesized via an In-situ phosphorization process with GO/Ni-MOF as precursors. Compared to pure Ni2P, the xrGO/Ni2P composites appear enhanced electrochemical properties in terms of the specific capacitance and cycling performance as electrodes for supercapacitors. Especially, the 2rGO/Ni2P electrode shows a highest specific capacitance of 890 F g-1 at 1 A g-1 among the obtained composites. The enhancement can be attributed to the inherited structure from Ni-MOF and the well assembled of rGO and Ni2P through the In-situ conversion process. Moreover, when applied as positive electrode in a hybrid supercapacitor, an energy density of 35.9 W h kg-1 at a power density of 752 W kg-1 has been achieved. This work provides an In-situ conversion strategy for the synthesis of rGO/Ni2P composite which might be a promising electrode material for SCs.

  8. Photocatalytic removal of Congo red dye using MCM-48/Ni2O3 composite synthesized based on silica gel extracted from rice husk ash; fabrication and application. (United States)

    Shaban, Mohamed; Abukhadra, Mostafa R; Hamd, Ahmed; Amin, Ragab R; Abdel Khalek, Ahmed


    MCM-48 mesoporous silica was successfully synthesized from silica gel extracted from rice husk ash and loaded by nickel oxide (Ni 2 O 3 ). The resulted composite was characterized using X-ray diffraction, scanning electron microscope, and UV-vis spectrophotometer. The role of MCM-48 as catalyst support in enhancing the photocatalytic properties of nickel oxide was evaluated through the photocatalytic degradation of Congo red dye under visible light source. MCM-48 as catalyst support for Ni 2 O 3 shows considerable enhancement in the adsorption capacity by 17% and 29% higher than the adsorption capacity of MCM-48 and Ni 2 O 3 , respectively. Additionally, the photocatalytic degradation percentage increased by about 64% relative to the degradation percentage using Ni 2 O 3 as a single component. The adsorption mechanism of MCM-48/Ni 2 O 3 is chemisorption process of multilayer form. The using of MCM-48 as catalyst support for Ni 2 O 3 enhanced the adsorption capacity and the photocatalytic degradation through increasing the surface area and prevents the nickel oxide particles from agglomeration. This was done through fixing nickel oxide particles throughout the porous structure which providing more exposed active adsorption sites and active photocatalyst sites for the incident photons. Based on the obtained results, supporting of nickel oxide particles onto MCM-48 are promising active centers for the degradation of Congo red dye molecules. Copyright © 2017 Elsevier Ltd. All rights reserved.

  9. Asymmetric monometallic nanorod nanoparticle dimer and related compositions and methods

    KAUST Repository

    Han, Yu


    The fabrication of asymmetric monometallic nanocrystals with novel properties for plasmonics, nanophotonics and nanoelectronics. Asymmetric monometallic plasmonic nanocrystals are of both fundamental synthetic challenge and practical significance. In an example, a thiol-ligand mediated growth strategy that enables the synthesis of unprecedented Au Nanorod-Au Nanoparticle (AuNR-AuNP) dimers from pre-synthesized AuNR seeds. Using high-resolution electron microscopy and tomography, crystal structure and three-dimensional morphology of the dimer, as well as the growth pathway of the AuNP on the AuNR seed, was investigated for this example. The dimer exhibits an extraordinary broadband optical extinction spectrum spanning the UV, visible, and near infrared regions (300 - 1300 nm). This unexpected property makes the AuNR-AuNP dimer example useful for many nanophotonic applications. In two experiments, the dimer example was tested as a surface- enhanced Raman scattering (SERS) substrate and a solar light harvester for photothermal conversion, in comparison with the mixture of AuNR and AuNP. In the SERS experiment, the dimer example showed an enhancement factor about 10 times higher than that of the mixture, when the excitation wavelength (660 nm) was off the two surface plasmon resonance (SPR) bands of the mixture. In the photothermal conversion experiment under simulated sunlight illumination, the dimer example exhibited an energy conversion efficiency about 1.4 times as high as that of the mixture.

  10. Role of cyclobutane dimers in UV-denaturation of DNA

    International Nuclear Information System (INIS)

    Zavil'gel'skij, G.B.; Zuev, A.V.


    UV irradiation of double-stranded DNA produces local denatured regions. The evidence presented indicates that these single-stranded regions arise from photoproducts other than pyrimidine dimers. The irradiation of T2 DNA at 8x10 4 erg/mm 2 (254 nm) produces 6-8% thymine dimers, amd Tsub(mel) drops by 12-14 deg C, accompanied by a significant broadening of the transition profile. The kinetics of denatured region formation and lowering Tsub(mel) corresponds to that of formation of crosslinkages and differs markedly from the kinetics of formation of cyclobutane pyrimidine dimers. Treatment of UV-irradiated DNA with light in the presence of yeast photoreactivating enzyme monomerizes almost all thymine dimers but does not change the Tsub(mel). Local denatured regions are detected in UV-irradiated DNA and are absent from AcPhM-sensibilized DNA, which contains 20-25% thymine dimers, as determined by the accridine orange fluorescence technique. S1 nuclease from Aspergillis oryzae produces single-strand breaks in UV-irradiated DNA of phage PM2 but is not active on AcPhM-treated PM2 DNA, which contains about 50 thymine dimers. It is supposed that the formation of a cyclobutane dimer only weakens the hydrogen bonds in the AT base pair rather than breaks them. Local denatured regions are thought to arise from the accumulation in UV-irradiated DNA (254 nm) of the sufficient number of photoproducts with impaired ability to base pairing

  11. Rearrangement of crystallographic domains driven by magnetic field in ferromagnetic Ni2MnGa and antiferromagnetic CoO

    International Nuclear Information System (INIS)

    Terai, Tomoyuki; Yasui, Motoyoshi; Yamamoto, Masataka; Kakeshita, Tomoyuki


    We have investigated the rearrangement of crystallographic domains (martensite variants) in Ni 2 MnGa ferromagnetic shape memory alloy and CoO antiferromagnetic oxide by applying magnetic field up to 8.0 MA/m. From the result of optical microscope observation of Ni 2 MnGa single crystal, when a magnetic field is applied along [001] p (p represents a parent phase), the rearrangement of crystallographic domains occurs and the single domain state is obtained below T Ms = 202 K. The same rearrangement occurs but partially when a magnetic field is applied along [110] p . On the other hand, when a magnetic field is applied along [111] p , the rearrangement does not occur. In case of the CoO single crystal, when a magnetic field is applied along [001] p below T Ms = 293 K, the rearrangement occurs at 170 K ≤ T ≤ 293 K, but does not occur at T p and [111] p , the rearrangement does not occur below T Ms . In order to explain the rearrangement in the alloy and the oxide, we have evaluated the magnetic shear stress, τ mag , which is derived from the difference in magnetic energy among crystallographic domains and have compared it with the shear stress required for the twinning plane movement, τ req . As a result, we have found that the rearrangement occurs when the value of τ mag is larger than or equal to the value of τ req for the present alloy and oxide.

  12. Facile synthesis of CoNi2S4/Co9S8 composites as advanced electrode materials for supercapacitors (United States)

    Zhao, Fenglin; Huang, Wanxia; Zhang, Hongtao; Zhou, Dengmei


    In this paper, a facile chemical bath deposition method was utilized to synthesize three-dimensional nanostructured CoNi2S4/Co9S8 (CNSCS) composites as advanced electrode materials for high performance supercapacitors. CNSCS composites showed remarkable electrochemical performance owing to the high porosity, appropriate pore size distribution, novel architecture and synergistic effect of Ni/Co ions. The electrochemical tests revealed that CNSCS composites exhibited high specific capacitance (1183.3 Fg-1 at the current density of 2 Ag-1), excellent rate performance (74.9% retention with tenfold current density increase) and outstanding cycle life stability. Moreover, the effect of temperature on electrochemical performance of CNSCS composites was investigated and the results indicated the specific capacitance of CoNi2S4/Co9S8 can keep relatively stable in a wide temperature from 0 °C to 50 °C. These results indicated that the synthesized CNSCS composites can be a promising electrode materials candidate for supercapacitors and chemical bath deposition is a promising processing route for CNSCS composites production.

  13. Investigation of the spin-1 honeycomb antiferromagnet BaNi2V2O8 with easy-plane anisotropy (United States)

    Klyushina, E. S.; Lake, B.; Islam, A. T. M. N.; Park, J. T.; Schneidewind, A.; Guidi, T.; Goremychkin, E. A.; Klemke, B.; Mânsson, M.


    The magnetic properties of the two-dimensional, S =1 honeycomb antiferromagnet BaNi2V2O8 have been comprehensively studied using dc susceptibility measurements and inelastic neutron scattering techniques. The magnetic excitation spectrum is found to be dispersionless within experimental resolution between the honeycomb layers, while it disperses strongly within the honeycomb plane where it consists of two gapped spin-wave modes. The magnetic excitations are compared to linear spin-wave theory allowing the Hamiltonian to be determined. The first- and second-neighbor magnetic exchange interactions are antiferromagnetic and lie within the ranges 10.90 meV ≤Jn≤13.35 meV and 0.85 meV ≤Jn n≤1.65 meV, respectively. The interplane coupling Jout is four orders of magnitude weaker than the intraplane interactions, confirming the highly two-dimensional magnetic behavior of this compound. The sizes of the energy gaps are used to extract the magnetic anisotropies and reveal substantial easy-plane anisotropy and a very weak in-plane easy-axis anisotropy. Together these results reveal that BaNi2V2O8 is a candidate compound for the investigation of vortex excitations and Berezinsky-Kosterliz-Thouless phenomenon.

  14. Evaluation of the complexes of galactomannan of Leucaena leucocephala and Co2+, Mn2+ , Ni2+ and Zn2+

    Directory of Open Access Journals (Sweden)

    Mercê Ana Lucia R.


    Full Text Available The binding constants for the complexed species formed in aqueous solution between galactomannan of Leucaena leucocephala and the metal ions Co2+, Mn2+, Ni2+ and Zn2+ were determined by potentiometric titrations. The calculated values showed Ni2+ as the best Lewis acid towards the Lewis base -OH groups of the sugar monomers, with Zn2+ being the poorest. For all systems, a higher percentage of the complexed species was present near pH=7.0, although complexed species existed over a wide range of acidic and basic pH values. The isolated solid complexes were studied by TG-DSC thermal analysis and by EPR spectroscopy. The thermal profiles obtained showed higher thermal resistance to final degradation than the biopolymer alone for the complexed species ML having the smallest log K values. The EPR spectra confirmed the complexation of the metal ions via the Lewis base deprotonated hydroxyl groups (-O and showed that the distances between metal ions in the complexed biopolymer structure depend on the nature of the metal ion. The ability of galactomannans to complex a variety of metal ions in their web like structure and the resistance to high temperatures and a wide range of pH values of these complexes open new perspectives in possible industrial uses whenever these properties are required, such as in bioremediation of waste waters and in the application of slow-release fertilizers.

  15. Bulk-compositional changes of Ni2Al3 and NiAl3 during ion etching

    International Nuclear Information System (INIS)

    Chen Houwen; Wang Rong


    Bulk-compositional changes of Ni 2 Al 3 and NiAl 3 in a Ni-50 wt% Al alloy during ion etching have been investigated by transmission electron microscopy and energy dispersive X-ray spectroscopic analyses. After etching with 7, 5 and 3 keV Ar + ions for 15, 24 and 100 h nickel contents in both Ni 2 Al 3 and NiAl 3 exceeded greatly those in the initial compounds and increased with the decrement of the sputtering energy. After 100 h etching with 3 keV Ar + ions the compositions of these two compounds reached a similar value, about Ni 80-83 Al 12-15 Fe 3-4 Cr 1-2 (at%). A synergistic action of preferential sputtering, radiation-induced segregation and radiation-enhanced diffusion enables the altered-layers at the top and bottom of the film extend through the whole film. The bulk-compositional changes are proposed to occur in the unsteady-state sputtering regime of ion etching and caused by an insufficient supply of matter in a thin film

  16. Ultrasonic-assisted synthesis of superabsorbent hydrogels based on sodium lignosulfonate and their adsorption properties for Ni2. (United States)

    Wang, Xiaohong; Wang, Yingying; He, Shufu; Hou, Haiqian; Hao, Chen


    Nowadays, the attention of both academic and industrial research is paid to the novel materials based on renewable organic resources. Sodium lignosulphonate (SLS) is selected in this study to synthesize novel superabsorbent hydrogels by ultrasonic polymerization. The structure, morphology and stability of SLS-based hydrogel were confirmed by Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and thermogravimetric analysis (TGA). Under the optimal condition, SLS-based hydrogel possesses the water absorbency of 1328g·g -1 in distilled water and 110g·g -1 in 0.9wt% NaCl solution. In addition, the prepared SLS-hydrogel as an adsorbent was applied to remove Ni 2+ from an aqueous solution in virtue of its low cost and favorable adsorption capacity. The various experimental conditions that influence the adsorption capacity were investigated such as temperature (20-60°C), pH (2.0-7.0), contact time (0-360min) and initial concentration of the Ni 2+ solution (100-600mg·L -1 ). Then the adsorption capability could reach 293mg·g -1 under optimal conditions. The results revealed that the adsorption behavior is spontaneous and endothermic. Furthermore, it was observed that the adsorption mechanism and adsorption equilibrium data obeyed pseudo-second-order kinetic and Freundlich models. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. A macroscopic constitutive model of temperature-induced phase transition of polycrystalline Ni2MnGa by directional solidification

    International Nuclear Information System (INIS)

    Zhu, Yuping; Gu, Yunling; Liu, Hongguang


    Directional solidification technology has been widely used to improve the properties of polycrystalline Ni 2 MnGa materials. Mechanical training can adjust the internal organizational structures of the materials, reduce the stress of twin boundaries motion, and then result in larger strain at lower outfield levels. In this paper, we test the microscopic structure of Ni 2 MnGa polycrystalline ferromagnetic shape memory alloy produced by directional solidification and compress it along two axes successively for mechanical training. The influences of pre-compressive stresses on the temperature-induced strains are analyzed. The macroscopic mechanical behaviors show anisotropy. According to the generating mechanism of the macroscopic strain, a three-dimensional constitutive model is established. Based on thermodynamic method, the kinetic equations of the martensitic transformation and inverse transformation are presented considering the driving force and energy dissipation. The prediction curves of temperature-induce strains along two different directions are investigated. And the results coincide well with the experiment data. It well explains the macroscopic anisotropy mechanical behaviors and fits for using in engineering

  18. Spectroscopic features of Ni(2+) ion in PbO-Bi2O3-SiO2 glass system. (United States)

    Suresh, B; Srinivasa Reddy, M; Siva Sesha Reddy, A; Gandhi, Y; Ravi Kumar, V; Veeraiah, N


    Glasses of the composition (30-x)PbO-5Bi2O3-65SiO2: xNiO (with x ranging from 0 to 1.0 mol%) were synthesized. A variety of spectroscopic studies, viz., IR, Raman optical absorption and luminescence properties of these glasses have been carried out as a function of NiO concentration. The analysis of results of all these studies has indicated that the nickel ions occupy both octahedral and tetrahedral positions. However, with the increase of NiO concentration the octahedral occupancy of Ni(2+) ions prevailed over the tetrahedral ions. The luminescence spectra of these glasses have exhibited a broad NIR emission band in region 1100-1500 nm. This band is identified as being due to (3)T2(3F)→(3)A2(3F) octahedral transition of Ni(2+) ions. The luminescence efficiency and cross section have been found to be the highest for the glass containing the highest concentration of NiO. The reasons for such high luminescence efficiency have been discussed in the light of structural variations taking place in the host glass network. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Quantum dissipative dynamics and decoherence of dimers on helium droplets

    International Nuclear Information System (INIS)

    Schlesinger, Martin


    In this thesis, quantum dynamical simulations are performed in order to describe the vibrational motion of diatomic molecules in a highly quantum environment, so-called helium droplets. We aim to reproduce and explain experimental findings which were obtained from dimers on helium droplets. Nanometer-sized helium droplets contain several thousands of 4 He atoms. They serve as a host for embedded atoms or molecules and provide an ultracold ''refrigerator'' for them. Spectroscopy of molecules in or on these droplets reveals information on both the molecule and the helium environment. The droplets are known to be in the superfluid He II phase. Superfluidity in nanoscale systems is a steadily growing field of research. Spectra obtained from full quantum simulations for the unperturbed dimer show deviations from measurements with dimers on helium droplets. These deviations result from the influence of the helium environment on the dimer dynamics. In this work, a well-established quantum optical master equation is used in order to describe the dimer dynamics effectively. The master equation allows to describe damping fully quantum mechanically. By employing that equation in the quantum dynamical simulation, one can study the role of dissipation and decoherence in dimers on helium droplets. The effective description allows to explain experiments with Rb 2 dimers on helium droplets. Here, we identify vibrational damping and associated decoherence as the main explanation for the experimental results. The relation between decoherence and dissipation in Morse-like systems at zero temperature is studied in more detail. The dissipative model is also used to investigate experiments with K 2 dimers on helium droplets. However, by comparing numerical simulations with experimental data, one finds that further mechanisms are active. Here, a good agreement is obtained through accounting for rapid desorption of dimers. We find that decoherence occurs in the electronic manifold of the

  20. Subsurface dimerization in III-V semiconductor (001) surfaces

    DEFF Research Database (Denmark)

    Kumpf, C.; Marks, L.D.; Ellis, D.


    We present the atomic structure of the c(8 X 2) reconstructions of InSb-, InAs-, and GaAs-(001) surfaces as determined by surface x-ray diffraction using direct methods. Contrary to common belief, group III dimers are not prominent on the surface, instead subsurface dimerization of group m atoms ...... takes place in the second bilayer, accompanied by a major rearrangement of the surface atoms above the dimers to form linear arrays. By varying the occupancies of four surface sites the (001)-c(8 X 2) reconstructions of III-V semiconductors can be described in a unified model....

  1. Dimeric Surfactants: Promising Ingredients of Cosmetics and Toiletries

    Directory of Open Access Journals (Sweden)

    Naveen Kumar


    Full Text Available Surfactants are an essential ingredient for cosmetic, toiletries and personal care products for enhancing their performance. Dimeric surfactants demonstrate superiority compared to conventional surfactants in all areas of application. Dimeric surfactants are extremely promising for utilization in various cosmetic formulations viz. shampoo, lotions, creams, conditioners etc. These surfactants possess extremely unique surface properties viz. lower surface tension, unique micellization, low critical micelle concentration (CMC and antimicrobial activity, higher solubilization etc. Dimerics enhance the performances of cosmetics in an extraordinary manner and provide eco-friendly preparations for human epidermis.

  2. First-principle investigations of the magnetic properties and possible martensitic transformation in Ni2MnX (X=Al, Ga, In, Si, Ge and Sn)

    International Nuclear Information System (INIS)

    Wang, Wei; Gao, She-Sheng; Meng, Yang


    The magnetic and electronic properties of Ni 2 MnX (X=Al, Ga, In, Si, Ge and Sn) Heusler alloys have been studied by using the first-principle projector augmented wave potential within the generalized gradient approximation. The possible non-modulated martensitic transformation in these six alloys has been investigated. Both austenitic and martensitic Ni 2 MnX (X=Al, Ga, In, Si, Ge and Sn) Heusler alloys are found to be ferromagnets. In martensitic phase, the energies minimum occurs at c/a=0.99 for Ni 2 MnX (X=Al, In, Ge and Sn), and the energy minimum occurs at c/a=1.02 for Ni 2 MnSi. But there is a negligible energy difference ΔE (<6 meV/cell) between the austenitic and martensitic phases for each alloy. Meanwhile, around c/a=1, an anomaly is observed in the E-c/a curve, which is related to a very slightly tetragonal distortion trend in Ni 2 MnX (X=Al, In, Si, Ge and Sn). The energy difference ΔE between the austenitic and martensitic phases for Ni 2 MnGa is as large as 99 meV/cell, so it is more likely to realize martensitic transformation in it. - Highlights: • Both austenitic and martensitic Ni 2 MnX alloys are found to be ferromagnets. • The energy difference between the martensitic and austenitic phases is negligible. • The total moment in martensitic phase is close to corresponding to austenitic phase

  3. A novel mechanism of “metal gel-shift” by histidine-rich Ni2+-binding Hpn protein from Helicobacter pylori strain SS1 (United States)

    Ito, Yuki; Masumoto, Junya; Morita, Eugene Hayato; Hayashi, Hidenori


    Sodium dodecyl sulphate-polyacrylamide gel electrophoresis (SDS-PAGE) is a universally used method for determining approximate molecular weight (MW) in protein research. Migration of protein that does not correlate with formula MW, termed “gel shifting” appears to be common for histidine-rich proteins but not yet studied in detail. We investigated “gel shifting” in Ni2+-binding histidine-rich Hpn protein cloned from Helicobacter pylori strain SS1. Our data demonstrate two important factors determining “gel shifting” of Hpn, polyacrylamide-gel concentration and metal binding. Higher polyacrylamide-gel concentrations resulted in faster Hpn migration. Irrespective of polyacrylamide-gel concentration, preserved Hpn-Ni2+ complex migrated faster (3–4 kDa) than apo-Hpn, phenomenon termed “metal gel-shift” demonstrating an intimate link between Ni2+ binding and “gel shifting”. To examine this discrepancy, eluted samples from corresponding spots on SDS-gel were analyzed by matrix-assisted laser desorption/ionization-time-of-flight mass spectrometry (MALDI-TOF-MS). The MW of all samples was the same (6945.66±0.34 Da) and identical to formula MW with or without added mass of Ni2+. MALDI-TOF-MS of Ni2+-treated Hpn revealed that monomer bound up to six Ni2+ ions non-cooperatively, and equilibrium between protein-metal species was reliant on Ni2+ availability. This corroborates with gradually increased heterogeneity of apo-Hpn band followed by compact "metal-gel shift" band on SDS-PAGE. In view of presented data metal-binding and “metal-gel shift” models are discussed. PMID:28207866

  4. DFT Study of dimers of dimethyl sulfoxide in gas phase

    Directory of Open Access Journals (Sweden)

    Reza Fazaeli


    Full Text Available Density functional (DFT calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO dimers. The structures obtained have been ana-lyzed with the Atoms in Molecules (AIMs and Natural Bond Orbital (NBO methodologies. Four minima were located on the potential energy surface of the dimers. Three types of interac-tions are observed, CH•••O, CH•••S hydrogen bonds and orthogonal interaction between the lone pair of the oxygen with the electron-deficient region of the sulfur atom. Stabilization energies of dimers including BSSE and ZPE are in the range 27–40 kJmol-1. The most stable conformers of dimers at DFT level is cyclic structure with antiparallel orientation of S=O groups pairing with three C–H∙∙∙O and a S∙∙∙O interactions.

  5. 21 CFR 176.120 - Alkyl ketene dimers. (United States)


    ..., processing, preparing, treating, packaging, transporting, or holding food, subject to the provisions of this... paperboard. (c) The alkyl ketene dimers may be used in the form of an aqueous emulsion which may contain...

  6. Dimer-based model for heptaspanning membrane receptors. (United States)

    Franco, Rafael; Casadó, Vicent; Mallol, Josefa; Ferré, Sergi; Fuxe, Kjell; Cortés, Antonio; Ciruela, Francisco; Lluis, Carmen; Canela, Enric I


    The existence of intramembrane receptor-receptor interactions for heptaspanning membrane receptors is now fully accepted, but a model considering dimers as the basic unit that binds to two ligand molecules is lacking. Here, we propose a two-state-dimer model in which the ligand-induced conformational changes from one component of the dimer are communicated to the other. Our model predicts cooperativity in binding, which is relevant because the other current models fail to address this phenomenon satisfactorily. Our two-state-dimer model also predicts the variety of responses elicited by full or partial agonists, neutral antagonists and inverse agonists. This model can aid our understanding of the operation of heptaspanning receptors and receptor channels, and, potentially, be important for improving the treatment of cardiovascular, neurological and neuropsychyatric diseases.

  7. Family C 7TM receptor dimerization and activation

    DEFF Research Database (Denmark)

    Bonde, Marie Mi; Sheikh, Søren P; Hansen, Jakob Lerche


    The family C seven transmembrane (7TM) receptors constitutes a small and especially well characterized subfamily of the large 7TM receptor superfamily. Approximately 50% of current prescription drugs target 7TM receptors, this biologically important family represents the largest class of drug...... to be fully defined. This review presents the biochemical support for family C 7TM receptor dimerization and discusses its importance for receptor biosynthesis, surface expression, ligand binding and activation, since lessons learnt here may well be applicable to the whole superfamily of 7TM receptors.......-targets today. It is well established that family C 7TM receptors form homo- or hetero-dimers on the cell surface of living cells. The large extra-cellular domains (ECD) have been crystallized as a dimer in the presence and absence of agonist. Upon agonist binding, the dimeric ECD undergoes large conformational...

  8. Synergetic Effect of Ni2P/SiO2 and γ-Al2O3 Physical Mixture in Hydrodeoxygenation of Methyl Palmitate

    Directory of Open Access Journals (Sweden)

    Ivan V. Shamanaev


    Full Text Available The Ni2P/SiO2 catalyst, which was prepared by in situ temperature-programmed reduction and in the mixture with the inert (SiC, SiO2 or acidic (γ-Al2O3 material was studied in methyl palmitate hydrodeoxygenation (HDO. Methyl palmitate HDO was carried out at temperatures of 270–330 °C, H2/feed volume ratio of 600 Nm3/m3, and H2 pressure of 3.0 MPa. Ni2P/SiO2 catalyst, diluted with γ-Al2O3 showed a higher activity than Ni2P/SiO2 catalyst diluted with SiC or SiO2. The conversion of methyl palmitate increased significantly in the presence of γ-Al2O3 most probably due to the acceleration of the acid-catalyzed reaction of ester hydrolysis. The synergism of Ni2P/SiO2 and γ-Al2O3 in methyl palmitate HDO can be explained by the cooperation of the metal sites of Ni2P/SiO2 and the acid sites of γ-Al2O3 in consecutive metal-catalyzed and acid-catalyzed reactions of HDO. The obtained results let us conclude that the balancing of metal and acid sites plays an important role in the development of the efficient catalyst for the HDO of fatty acid esters over supported phosphide catalysts.

  9. Use of response surface methodology to evaluate the effect of metal ions (Ca2+, Ni2+, Mn2+, Cu2+) on production of antifungal compounds by Paenibacillus polymyxa. (United States)

    Raza, Waseem; Hongsheng, Wu; Qirong, Shen


    The effects of four metal ions (Ca(2+), Ni(2+), Mn(2+) and Cu(2+)) were evaluated on growth and production of antifungal compounds by Paenibacillus polymyxa SQR-21 and a quadratic predictive model was developed using response surface methodology (RSM). The results revealed, Mn(2+) and Ni(2+) showed most positive synergistic interactive affect on production of antifungal compounds followed by the positive interactive synergistic affect of Cu(2+) and Ni(2+) and then Mn(2+) and Cu(2+). While the interactive effect of Ca(2+) with all other three metals inhibited the production of antifungal compounds. The Mn(2+) (P=0.0384), Ni(2+) (P=0.0004) and Cu(2+) (P=0.0117) significantly affected the production of antifungal compounds while the effect of Ca(2+) (P=0.1851) was less significant. The maximum growth (OD(600)=1.55) was obtained at 500 (0), 125 (0), 100 (-2) and 37.5 (0) microM levels and the maximum size of inhibition zone (31 mm) was measured at 400 (-1), 150 (1), 400 (1) and 25 microM (-1) levels of Ca(2+), Mn(2+), Ni(2+) and Cu(2+), respectively. The RSM model provided an easy and effective way to determine the interactive effect of metal ions on production of antifungal compounds by P. polymyxa SQR-21 so that optimum media recipes can be developed to produce maximum amounts of antifungal compounds under laboratory and commercial fermentation conditions. Copyright (c) 2009 Elsevier Ltd. All rights reserved.

  10. Dynamics of the water dimer + nitric oxide collision

    Energy Technology Data Exchange (ETDEWEB)

    Ree, Jong Baik [Dept. of Chemistry Education, Chonnam National University, Gwangju (Korea, Republic of); Kim, Yoo Hang [Dept. of Chemistry, Inha University, Incheon (Korea, Republic of); Shin, Hyung Kyu [Dept. of Chemistry, University of Nevada, Nevada (Korea, Republic of)


    Collision-induced intermolecular energy transfer and intramolecular vibrational redistribution in the collision of a water dimer and nitric oxide are studied by use of quasiclassical procedures. Intermolecular energy flow is shown to occur mainly through a direct-mode mechanism transferring relatively large amounts in strong collisions. About a quarter of the energy initially deposited in the dimer transfers to the ground state NO, while the rest redistributes among internal motions of the collision system. The main portion of initial energy deposited in the dimer redistributes in the stretches of the donor monomer through the 1:1 resonance followed by in the bend through the 1:2 resonance. Energy transfer from the excited NO to the ground-state dimer is equally efficient, transferring more than half the initial excitation to the donor monomer, the efficiency that is attributed to the internal modes operating as energy reservoirs. The hydrogen bond shares about 15% of the initial excitation stored in both dimer-to-NO and NO-to-dimer processes as a result of strong coupling of the hydrogen bond with the proton-donor OH bond of the monomer. A small fraction of collisions proceeds through a complex-mode mechanism and lead to NO dissociation, the dissociated O atom showing a propensity to form a new hydrogen bond.

  11. VUV spectroscopy of rare gas van der Waals dimers

    International Nuclear Information System (INIS)

    Dehmer, P.M.; Pratt, S.T.


    We have undertaken a systematic study of the photoionization spectra of the homonuclear and heteronuclear rare gas dimers in order to better understand the nature of the bonding in the Rydberg states adnd ions of these molecules. We have obtained results for Ar 2 , Kr 2 , Xe 2 , NeAr, NeKr, NeXe, ArKr, ArXe, and KrXe. Of the remaining dimer species (Ne 2 and the Herare gas dimers), only Ne 2 has been studied using photoionization mass spectrometry. The results of the present series of experiments provide information both on the excited states of the neutral dimers and on the ground and excited states of the dimer ions. Using the data obtained in these measurements, we are able to compile for the first time a nearly complete list of ground state dissociation energies for the homonuclear and heteronuclear rare gas dimer ions. Somewhat less complete results are obtained for the excited states of these species. The observed trends in binding energy provide an excellent example of the systematic changes that occur as a result of changes in atomic orbital energies, polarizability, and internuclear distance, and these trends can be explained qualitatively in terms of simple molecular orbital theory

  12. Optical properties of electrically connected plasmonic nanoantenna dimer arrays (United States)

    Zimmerman, Darin T.; Borst, Benjamin D.; Carrick, Cassandra J.; Lent, Joseph M.; Wambold, Raymond A.; Weisel, Gary J.; Willis, Brian G.


    We fabricate electrically connected gold nanoantenna arrays of homodimers and heterodimers on silica substrates and present a systematic study of their optical properties. Electrically connected arrays of plasmonic nanoantennas make possible the realization of novel photonic devices, including optical sensors and rectifiers. Although the plasmonic response of unconnected arrays has been studied extensively, the present study shows that the inclusion of nanowire connections modifies the device response significantly. After presenting experimental measurements of optical extinction for unconnected dimer arrays, we compare these to measurements of dimers that are interconnected by gold nanowire "busbars." The connected devices show the familiar dipole response associated with the unconnected dimers but also show a second localized surface plasmon resonance (LSPR) that we refer to as the "coupled-busbar mode." Our experimental study also demonstrates that the placement of the nanowire along the antenna modifies the LSPR. Using finite-difference time-domain simulations, we confirm the experimental results and investigate the variation of dimer gap and spacing. Changing the dimer gap in connected devices has a significantly smaller effect on the dipole response than it does in unconnected devices. On the other hand, both LSPR modes respond strongly to changing the spacing between devices in the direction along the interconnecting wires. We also give results for the variation of E-field strength in the dimer gap, which will be important for any working sensor or rectenna device.

  13. Hydrodynamic Torques and Rotations of Superparamagnetic Bead Dimers (United States)

    Pease, Christopher; Etheridge, J.; Wijesinghe, H. S.; Pierce, C. J.; Prikockis, M. V.; Sooryakumar, R.

    Chains of micro-magnetic particles are often rotated with external magnetic fields for many lab-on-a-chip technologies such as transporting beads or mixing fluids. These applications benefit from faster responses of the actuated particles. In a rotating magnetic field, the magnetization of superparamagnetic beads, created from embedded magnetic nano-particles within a polymer matrix, is largely characterized by induced dipoles mip along the direction of the field. In addition there is often a weak dipole mop that orients out-of-phase with the external rotating field. On a two-bead dimer, the simplest chain of beads, mop contributes a torque Γm in addition to the torque from mip. For dimers with beads unbound to each other, mop rotates individual beads which generate an additional hydrodynamic torque on the dimer. Whereas, mop directly torques bound dimers. Our results show that Γm significantly alters the average frequency-dependent dimer rotation rate for both bound and unbound monomers and, when mop exceeds a critical value, increases the maximum dimer rotation frequency. Models that include magnetic and hydrodynamics torques provide good agreement with the experimental findings over a range of field frequencies.

  14. Pair Interaction of Catalytical Sphere Dimers in Chemically Active Media

    Directory of Open Access Journals (Sweden)

    Jing-Min Shi


    Full Text Available We study the pair dynamics of two self-propelled sphere dimers in the chemically active medium in which a cubic autocatalytic chemical reaction takes place. Concentration gradient around the dimer, created by reactions occurring on the catalytic sphere surface and responsible for the self-propulsion, is greatly influenced by the chemical activities of the environment. Consequently, the pair dynamics of two dimers mediated by the concentration field are affected. In the particle-based mesoscopic simulation, we combine molecular dynamics (MD for potential interactions and reactive multiparticle collision dynamics (RMPC for solvent flow and bulk reactions. Our results indicate three different configurations between a pair of dimers after the collision, i.e., two possible scenarios of bound dimer pairs and one unbound dimer pair. A phase diagram is sketched as a function of the rate coefficients of the environment reactions. Since the pair interactions are the basic elements of larger scale systems, we believe the results may shed light on the understanding of the collective dynamics.

  15. Metal membrane with dimer slots as a universal polarizer (United States)

    Zhukovsky, Sergej; Zalkovskij, Maksim; Malureanu, Radu; Kremers, Christian; Chigrin, Dmitry; Tang, Peter T.; Jepsen, Peter U.; Lavrinenko, Andrei V.


    In this work, we show theoretically and confirm experimentally that thin metal membranes patterned with an array of slot dimers (or their Babinet analogue with metal rods) can function as a versatile spectral and polarization filter. We present a detailed covariant multipole theory for the electromagnetic response of an arbitrary dimer based on the Green functions approach. The theory confirms that a great variety of polarization properties, such as birefringence, chirality and elliptical dichroism, can be achieved in a metal layer with such slot-dimer patterning (i.e. in a metasurface). Optical properties of the metasurface can be extensively tuned by varying the geometry (shape and dimensions) of the dimer, for example, by adjusting the sizes and mutual placement of the slots (e.g. inter-slot distance and alignment angle). Three basic shapes of dimers are analyzed: II-shaped (parallel slots), V-shaped, and T-shaped. These particular shapes of dimers are found to be sensitive to variations of the slots lengths and orientation of elements. Theoretical results are well supported by full-wave three-dimensional simulations. Our findings were verified experimentally on the metal membranes fabricated using UV lithography with subsequent Ni growth. Such metasurfaces were characterized using time-domain THz spectroscopy. The samples exhibit pronounced optical activity (500 degrees per wavelength) and high transmission: even though the slots cover only 4.3 % of the total membrane area the amplitude transmission reaches 0.67 at the resonance frequency 0.56 THz.

  16. Phonon dispersion in the ferromagnetic shape memory alloy Ni2MnGa studied by neutron spectroscopy

    International Nuclear Information System (INIS)

    Vorderwisch, P.; Shapiro, S.M.


    Neutron spectroscopy is an ideal technique to study the structure and dynamics of crystals. For the ferromagnetic shape memory alloy Ni 2 MnGa, all previously obtained information from inelastic neutron scattering experiments is restricted to the phonon dispersion in the austenitic (fcc) phase of alloys with different compositions. For the (tetragonally distorted) martensitic phase recent inelastic neutron scattering data are presented. These new data were taken on a single crystal with stoichiometric composition. A single-variant martensitic phase of the sample has been obtained by the application of magnetic fields in horizontal or vertical direction with respect to the scattering plane used in the experiments. The measured phonon-dispersion curves are compared with recently published ab initio (zero-temperature) phonon-dispersion calculations. The anomalous phonon behavior observed in both, the austenitic and martensitic phase is discussed

  17. Modeling premartensitic effects in Ni2MnGa: A mean-field and Monte Carlo simulation study

    DEFF Research Database (Denmark)

    Castan, T.; Vives, E.; Lindgård, Per-Anker


    is constructed and justified based on the analysis of the experimentally observed strain variables and precursor phenomena. The description includes the (local) tetragonal distortion, the amplitude of the plane-modulating strain, and the magnetization. The model is solved by means of mean-field theory and Monte......The degenerate Blume-Emery-Griffiths model for martensitic transformations is extended by including both structural and magnetic degrees of freedom in order to elucidate premartensitic effects. Special attention is paid to the effect of the magnetoelastic coupling in Ni2MnGa. The microscopic model...... heat, not always associated with a true phase transition. The main conclusion is that premartensitic effects result from the interplay between the softness of the anomalous phonon driving the modulation and the magnetoelastic coupling. In particular, the premartensitic transition occurs when...

  18. The interplay of magnetic order and superconductivity in GdxY1-xNi2B2C

    International Nuclear Information System (INIS)

    Drzazga, Z.; Fuchs, G.; Handstein, A.; Nenkov, K.; Mueller, K.-H.


    Resistivity, ac susceptibility and magnetization measurements are reported for polycrystalline samples of the Gd x Y 1-x Ni 2 B 2 C series as a function of temperature and magnetic field. The magnetic Gd impurities cause an almost linear decrease of the superconducting transition temperature T c with increasing Gd content in the range of x c have been observed. The effect of the 4f local moments manifests in a complete suppression of superconductivity for x≥0.3 and in antiferromagnetic ordering for x>0.3. In zero applied magnetic field, a distinct concentration region around x∼0.3 has been revealed separating superconductivity and antiferromagneting ordering. A metamagnetic transition has been observed in the compound with x=0.5 at a magnetic field of 0.8 T

  19. Setting of an experimental simple technique for the realization of Ni2V2O7 thin films

    International Nuclear Information System (INIS)

    Baba, Ali E.; Bernede, J.C.; Zoaeter, M.


    Full text.Ni/V/Ni/V..../Ni/V/Ni thin layers were sequentially deposited in the atomic ratio Ni/V=1.Ni and V were deposited by an electron beam. The samples were annealed half an hour at 863K in room atmosphere. The films were characterized by x-ray diffraction, x-ray photoelectron spectroscopy (XPS), scanning electron microscopy and microprobe analysis. The results obtained, by comparison with those obtained on a reference powder, show that Ni 2 V 2 O 7 thin films crystallized in the monoclinic structure P21/c layer. Since SnO 2 is transparent conductive oxide this is very promising for the use of such oxides as negative electrode in thin film batteries

  20. Magnetic and magnetocaloric properties of martensitic Ni2Mn1.4Sn0.6 Heusler alloy

    International Nuclear Information System (INIS)

    Chernenko, Volodymyr A.; Barandiarán, Jose M.; Rodriguez Fernández, Jesus; Rojas, Daniel P.; Gutiérrez, Jon; Lázpita, Patricia; Orue, Iñaki


    The evolutions of magnetic properties at low temperatures and the influence of magnetic field on the temperature dependence of specific heat in martensitic Ni 2 Mn 1.4 Sn 0.6 Heusler alloy are studied. The frequency-dependent blocking temperature and considerable exchange bias below it are measured in the martensitic phase. From the analysis of the specific heat curves under magnetic field, a large inverse magnetocaloric effect manifested as the magnetic field induced rise of isothermal magnetic entropy and/or magnetic field induced adiabatic temperature decrease in the vicinity of the reverse magnetostructural transformation and a significant value of the conventional magnetocaloric effect at the Curie temperature are obtained. The Debye temperature and electronic coefficient equal to Θ D =310±2 K and γ= 16.6±0.3 mJ/K 2 mol, respectively, do not depend on the magnetic field.

  1. DFT study on dry reforming of methane over Ni2Fe overlayer of Ni(1 1 1) surface (United States)

    Xu, Li-li; Wen, Hong; Jin, Xin; Bing, Qi-ming; Liu, Jing-yao


    We reported the complete catalytic cycle of dry reforming of methane (DRM) on Ni2Fe overlayer of Ni(1 1 1) surface by periodic density functional theory (DFT) calculations. The pathways for dehydrogenation of CH4 and CO2 activation were located. Our results demonstrate that compared with pure Ni(1 1 1) surface, the introduction Fe into Ni increases the energy barrier of CH dissociation to carbon and hydrogen atoms, thereby suppressing coke deposition on the surface, while it promotes the H-induced CO2 activation pathway to form OH radical, and thus not only the surface oxygen but also OH are responsible for the oxidation of CHx (x = 0,1) on the Ni2Fe overlayer. The most favorable pathway of CH/C oxidation is found to be CH∗ + OH∗ → CHOH∗ → CHO∗ + H∗ → CO∗ + 2H∗, with the rate-limiting energy barrier of 1.12 eV. Furthermore, since Fe is oxidized partially to FeO leading to a partial dealloying under DRM conditions, we also studied the surface-carbon removal and the activity for the reforming of methane on the FeO ribbon supported Ni(1 1 1) (FeO/Ni) interface by DFT+U method. The surface C reacts with lattice oxygen of FeO to produce CO via a Mars-van Krevelen (MvK) mechanism, with a very lower energy barrier of 0.16 eV. The present results show that the introduction of Fe into Ni has a positive effect on the activity toward DRM and has an improved coke resistance.

  2. Effect of Temperature on the Kinetics of Sorption of Co2+ and Ni2+ Ions by a Sorbent Based on an Inositol Hexaphosphoric Acid Derivative (United States)

    Yarusova, S. B.; Makarenko, N. V.; Gordienko, P. S.; Karpenko, M. A.; Novikova, E. S.


    Data on the effect temperature has on the kinetics of the removal of Co2+ and Ni2+ ions under static conditions by a sorbent based on a derivative of phytic acid fabricated from rice production waste are presented. It is shown that when the temperature is raised from 20 to 60°C, the sorption capacity of the sorbent based on phytic acid increases over the period of sorption and within 180 min reaches values of 1.4 mmol g-1 for Co2+ ions and 1.3 mmol g-1 for Ni2+ ions. It is established that for the investigated range of temperatures, order n of the sorption of Co2+ and Ni2+ ions is frame is best described by a kinetic model of a pseudo-second order, as is indicated by respective correlation coefficients.

  3. Magnetic domain structure and domain-wall energy in UFe8Ni2Si2 and UFe6Ni4Si2 intermetallic compounds

    International Nuclear Information System (INIS)

    Wyslocki, J.J.; Suski, W.; Wochowski, K.


    Magnetic domain structures in the UFe 8 Ni 2 Si 2 and UFe 6 Ni 4 Si 2 compounds were studied using the powder pattern method. The domain structure observed is typical for uniaxial materials. The domain-wall energy density γ was determined from the average surface domain width D s observed on surfaces perpendicular to the easy axis as equal to 16 erg/cm 2 for UFe 8 Ni 2 Si 2 and 10 erg/cm 2 for UFe 6 Ni 4 Si 2 . Moreover, the critical diameter for single domain particle D c was calculated for the studied compounds

  4. Selective binding and magnetic separation of His-tagged proteins using Fe3O4/PAM/NTA-Ni2+ Magnetic Nanoparticles (United States)

    Guo, Huiling; Li, Mengyun; Tu, Shu; Sun, Honghao


    Fe3O4 nanoparticles coated with polyacrylamide (PAM) were synthesized. The magnetic core, with an average hydrodynamic size of 235.5 nm, allowed the magnetic nanoparticles (MNPs) rapid separation from solutions under an external magnetic field. NTA-Ni2+ was modified on the surface of Fe3O4/PAM MNPs to selectively trap his-tagged green fluorescent protein (GFP). The results showed that Fe3O4/PAM/NTA-Ni2+ MNPs exhibited remarkable capability of selective binding and separating his-tagged GFP. The adsorption efficiency was 93.37%.

  5. Dimer coverings on random multiple chains of planar honeycomb lattices

    International Nuclear Information System (INIS)

    Ren, Haizhen; Zhang, Fuji; Qian, Jianguo


    We study dimer coverings on random multiple chains. A multiple chain is a planar honeycomb lattice constructed by successively fusing copies of a ‘straight’ condensed hexagonal chain at the bottom of the previous one in two possible ways. A random multiple chain is then generated by admitting the Bernoulli distribution on the two types of fusing, which describes a zeroth-order Markov process. We determine the expectation of the number of the pure dimer coverings (perfect matchings) over the ensemble of random multiple chains by the transfer matrix approach. Our result shows that, with only two exceptions, the average of the logarithm of this expectation (i.e., the annealed entropy per dimer) is asymptotically nonzero when the fusing process goes to infinity and the length of the hexagonal chain is fixed, though it is zero when the fusing process and the length of the hexagonal chain go to infinity simultaneously. Some numerical results are provided to support our conclusion, from which we can see that the asymptotic behavior fits well to the theoretical results. We also apply the transfer matrix approach to the quenched entropy and reveal that the quenched entropy of random multiple chains has a close connection with the well-known Lyapunov exponent of random matrices. Using the theory of Lyapunov exponents we show that, for some random multiple chains, the quenched entropy per dimer is strictly smaller than the annealed one when the fusing process goes to infinity. Finally, we determine the expectation of the free energy per dimer over the ensemble of the random multiple chains in which the three types of dimers in different orientations are distinguished, and specify a series of non-random multiple chains whose free energy per dimer is asymptotically equal to this expectation. (paper)

  6. Glycine transporter dimers: evidence for occurrence in the plasma membrane. (United States)

    Bartholomäus, Ingo; Milan-Lobo, Laura; Nicke, Annette; Dutertre, Sébastien; Hastrup, Hanne; Jha, Alok; Gether, Ulrik; Sitte, Harald H; Betz, Heinrich; Eulenburg, Volker


    Different Na(+)/Cl(-)-dependent neurotransmitter transporters of the SLC6a family have been shown to form dimers or oligomers in both intracellular compartments and at the cell surface. In contrast, the glycine transporters (GlyTs) GlyT1 and -2 have been reported to exist as monomers in the plasma membrane based on hydrodynamic and native gel electrophoretic studies. Here, we used cysteine substitution and oxidative cross-linking to show that of GlyT1 and GlyT2 also form dimeric complexes within the plasma membrane. GlyT oligomerization at the cell surface was confirmed for both GlyT1 and GlyT2 by fluorescence resonance energy transfer microscopy. Endoglycosidase treatment and surface biotinylation further revealed that complex-glycosylated GlyTs form dimers located at the cell surface. Furthermore, substitution of tryptophan 469 of GlyT2 by an arginine generated a transporter deficient in dimerization that was retained intracellulary. Based on these results and GlyT structures modeled by using the crystal structure of the bacterial homolog LeuT(Aa), as a template, residues located within the extracellular loop 3 and at the beginning of transmembrane domain 6 are proposed to contribute to the dimerization interface of GlyTs.

  7. Effects of Dimerization of Serratia marcescens Endonuclease on Water Dynamics.

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Chuanying; Beck, Brian W.; Krause, Kurt; Weksberg, Tiffany E.; Pettitt, Bernard M.


    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The dynamics and structure of Serratia marcescens endonuclease and its neighboring solvent are investigated by molecular dynamics (MD). Comparisons are made with structural and biochemical experiments. The dimer form is physiologic and functions more processively than the monomer. We previously found a channel formed by connected clusters of waters from the active site to the dimer interface. Here, we show that dimerization clearly changes correlations in the water structure and dynamics in the active site not seen in the monomer. Our results indicate that water at the active sites of the dimer is less affected compared with bulk solvent than in the monomer where it has much slower characteristic relaxation times. Given that water is a required participant in the reaction, this gives a clear advantage to dimerization in the absence of an apparent ability to use both active sites simultaneously.

  8. Fracture Toughness Evaluation of a Ni2MnGa Alloy Through Micro Indentation Under Magneto-Mechanical Loading (United States)

    Goanţă, Viorel; Ciocanel, Constantin


    Ni2MnGa is a ferromagnetic alloy that exhibits the shape memory effect either induced by an externally applied magnetic field or mechanical stress. Due to the former, the alloy is commonly called magnetic shape memory alloy or MSMA. The microstructure of the MSMA consists of tetragonal martensite variants (three in the most general case) that are characterized by a magnetization vector which is aligned with the short side of the tetragonal unit cell. Exposing the MSMA to a magnetic field causes the magnetization vector to rotate and align with the external field, eventually leading to variant reorientation. The variant reorientation is observed macroscopically in the form of recoverable strain of up to 6% [1, 2]. As the magnetic field induced reorientation happens instantaneously [1, 3], MSMAs are suitable for fast actuation, sensing, or power harvesting applications. However, actuation applications are limited by the maximum actuation stress of the material that is about 3.5MPa at approximately 2 to 3% reorientation strain. During MSMA fatigue magneto-mechanical characterization studies [4, 5] it was observed that cracks nucleate and grow on the surface of material samples, after a relatively small number of cycles, leading to loss in material performance. This triggered the need for understanding the mechanisms that govern crack nucleation and growth in MSMAs, as well as the nature of the material, i.e. ductile or brittle. The experimental study reported in this paper was carried out to determine material's fracture toughness, the predominant crack growth directions, and the orientation of the cracks relative to the mechanical loading direction and to the material's microstructure. A fixture has been developed to allow Vickers micro indentation of 3mm by 3mm by 20mm Ni2MnGa samples exposed to different levels of magnetic field and/or mechanical stress. Using the measured characteristics of the impression generated during micro indentation, the lengths of

  9. Sodium-Doped Mesoporous Ni2P2O7 Hexagonal Tablets for High-Performance Flexible All-Solid-State Hybrid Supercapacitors. (United States)

    Wei, Chengzhen; Cheng, Cheng; Wang, Shanshan; Xu, Yazhou; Wang, Jindi; Pang, Huan


    A simple hydrothermal method has been developed to prepare hexagonal tablet precursors, which are then transformed into porous sodium-doped Ni2P2O7 hexagonal tablets by a simple calcination method. The obtained samples were evaluated as electrode materials for supercapacitors. Electrochemical measurements show that the electrode based on the porous sodium-doped Ni2P2O7 hexagonal tablets exhibits a specific capacitance of 557.7 F g(-1) at a current density of 1.2 A g(-1) . Furthermore, the porous sodium-doped Ni2P2O7 hexagonal tablets were successfully used to construct flexible solid-state hybrid supercapacitors. The device is highly flexible and achieves a maximum energy density of 23.4 Wh kg(-1) and a good cycling stability after 5000 cycles, which confirms that the porous sodium-doped Ni2P2 O7 hexagonal tablets are promising active materials for flexible supercapacitors. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. All-solid state, flexible, high-energy integrated hybrid micro-supercapacitors based on 3D LSG/CoNi2S4 nanosheets. (United States)

    Moosavifard, Seyyed Ebrahim; Shamsi, Javad; Altafi, Mohammad Kazem; Moosavifard, Zeinab Sadat


    3D LSG/CoNi 2 S 4 //LSG interdigitated microelectrodes have been firstly developed by a facile, scalable and low cost process for all-solid-state, flexible integrated asymmetric micro-supercapacitors. These devices can achieve energy densities of up to 49 W h l -1 which is comparable to those of lead acid batteries.

  11. Carbon nanofibers (CNFs) supported cobalt- nickel sulfide (CoNi2S4) nanoparticles hybrid anode for high performance lithium ion capacitor. (United States)

    Jagadale, Ajay; Zhou, Xuan; Blaisdell, Douglas; Yang, Sen


    Lithium ion capacitors possess an ability to bridge the gap between lithium ion battery and supercapacitor. The main concern of fabricating lithium ion capacitors is poor rate capability and cyclic stability of the anode material which uses sluggish faradaic reactions to store an electric charge. Herein, we have fabricated high performance hybrid anode material based on carbon nanofibers (CNFs) and cobalt-nickel sulfide (CoNi 2 S 4 ) nanoparticles via simple electrospinning and electrodeposition methods. Porous and high conducting CNF@CoNi 2 S 4 electrode acts as an expressway network for electronic and ionic diffusion during charging-discharging processes. The effect of anode to cathode mass ratio on the performance has been studied by fabricating lithium ion capacitors with different mass ratios. The surface controlled contribution of CNF@CoNi 2 S 4 electrode was 73% which demonstrates its excellent rate capability. Lithium ion capacitor fabricated with CNF@CoNi 2 S 4 to AC mass ratio of 1:2.6 showed excellent energy density of 85.4 Wh kg -1 with the power density of 150 W kg -1 . Also, even at the high power density of 15 kW kg -1 , the cell provided the energy density of 35 Wh kg -1 . This work offers a new strategy for designing high-performance hybrid anode with the combination of simple and cost effective approaches.

  12. The oxygen deficient Ruddlesden-Popper La3Ni2O7-δ (δ = 0.65) phase: Structure and properties

    International Nuclear Information System (INIS)

    Poltavets, Viktor V.; Lokshin, Konstantin A.; Egami, Takeshi; Greenblatt, Martha


    La 3 Ni 2 O 7-δ (δ = 0.65) was synthesized by hydrogen reduction of the parent La 3 Ni 2 O 7 Ruddlesden-Popper nickelate. The crystal structure of La 3 Ni 2 O 6.35 (space group: I4/mmm, a = 3.8742 (1) A and c = 20.055 (1) A) has been determined from powder neutron diffraction data by the Rietveld method for the first time. The oxygen vacancies are located in the LaO x planes between two of the NiO 2 layers. Removal of these oxygen atoms from the parent phase results in a significant (∼0.4 A) shrinkage of the perovskite block along c-direction and splitting of the Ni position. The major part of Ni cations is surrounded by five oxygen atoms forming square pyramids, while the rest are coordinated to six octahedrally arranged oxygen atoms. Over the 170-400 K temperature range, the conductivity of La 3 Ni 2 O 6.35 follows Mott's variable range hopping model modified for a 2D case

  13. Length-dependent corrosion behavior, Ni2+ release, cytocompatibility, and antibacterial ability of Ni-Ti-O nanopores anodically grown on biomedical NiTi alloy. (United States)

    Hang, Ruiqiang; Liu, Yanlian; Bai, Long; Zhang, Xiangyu; Huang, Xiaobo; Jia, Husheng; Tang, Bin


    In the present work, nickel-titanium-oxygen nanopores with different length (0.55-114 μm) were anodically grown on nearly equiatomic nickel-titanium (NiTi) alloy. Length-dependent corrosion behavior, nickel ion (Ni 2+ ) release, cytocompatibility, and antibacterial ability were investigated by electrochemical, analytical chemistry, and biological methods. The results show constructing nanoporous structure on the NiTi alloy improve its corrosion resistance. However, the anodized samples release more Ni 2+ than that of the bare NiTi alloy, suggesting chemical dissolution of the nanopores rather than electrochemical corrosion governs the Ni 2+ release. In addition, the Ni 2+ release amount increases with nanopore length. The anodized samples show good cytocompatibility when the nanopore length is covers the one (1-11 μm) that the nanopores showing favorable antibacterial ability. Consequently, the nanopores with length in the range of 1-11 μm are promising as coatings of biomedical NiTi alloy for anti-infection, drug delivery, and other desirable applications. Copyright © 2018 Elsevier B.V. All rights reserved.

  14. Sepiolite functionalized with N-[3-(trimethoxysilylpropyl]-ethylenediamine triacetic acid trisodium salt. Part II: Sorption of Ni2+ from aqueous solutions

    Directory of Open Access Journals (Sweden)

    Lazarević Slavica S.


    Full Text Available sorption of Ni2+ on the sepiolite functionalized by covalent grafting of N-[3-(trimethoxysilylpropyl]ethylenediamine triacetic acid trisodium salt, MSEAS, was studied in batch experiments as a function of the initial metal concentration, the equilibration time, pH value, and temperature. The modification of sepiolite resulted in an enhanced Ni2+ retention with a capacity of 0.261 mmol/g at 298 K. The retention of Ni2+ ions occurred dominantly by specific sorption and exchange of Mg2+ ions from the sepiolite structure. The sorption process followed pseudo-second-order kinetics. The sorption equilibrium results were best described by the non-linear form of the Langmuir Sorption Equation. The values of the thermodynamic parameters (enthalpy, free energy and entropy were calculated from temperature dependent sorption isotherms and these values showed that the sorption of Ni2+ onto modified sepiolite was endothermic. [Projekat Ministarstva nauke Republike Srbije, br. III 45019 i FP7 NANOTECH FTM No. 245916

  15. Artificial light harvesting by dimerized Möbius ring (United States)

    Xu, Lei; Gong, Z. R.; Tao, Ming-Jie; Ai, Qing


    We theoretically study artificial light harvesting by a Möbius ring. When the donors in the ring are dimerized, the energies of the donor ring are split into two subbands. Because of the nontrivial Möbius boundary condition, both the photon and acceptor are coupled to all collective-excitation modes in the donor ring. Therefore, the quantum dynamics in the light harvesting is subtly influenced by dimerization in the Möbius ring. It is discovered that energy transfer is more efficient in a dimerized ring than that in an equally spaced ring. This discovery is also confirmed by a calculation with the perturbation theory, which is equivalent to the Wigner-Weisskopf approximation. Our findings may be beneficial to the optimal design of artificial light harvesting.

  16. Characterization of oxygen dimer-enriched silicon detectors

    CERN Document Server

    Boisvert, V; Moll, M; Murin, L I; Pintilie, I


    Various types of silicon material and silicon p+n diodes have been treated to increase the concentration of the oxygen dimer (O2i) defect. This was done by exposing the bulk material and the diodes to 6 MeV electrons at a temperature of about 350 °C. FTIR spectroscopy has been performed on the processed material confirming the formation of oxygen dimer defects in Czochralski silicon pieces. We also show results from TSC characterization on processed diodes. Finally, we investigated the influence of the dimer enrichment process on the depletion voltage of silicon diodes and performed 24 GeV/c proton irradiations to study the evolution of the macroscopic diode characteristics as a function of fluence.

  17. Fano resonances in heterogeneous dimers of silicon and gold nanospheres (United States)

    Zhao, Qian; Yang, Zhong-Jian; He, Jun


    We theoretically investigate the optical properties of dimers consisting of a gold nanosphere and a silicon nanosphere. The absorption spectrum of the gold sphere in the dimer can be significantly altered and exhibits a pronounced Fano profile. Analytical Mie theory and numerical simulations show that the Fano profile is induced by constructive and destructive interference between the incident electric field and the electric field of the magnetic dipole mode of the silicon sphere in a narrow wavelength range. The effects of the silicon sphere size, distance between the two spheres, and excitation configuration on the optical responses of the dimers are studied. Our study reveals the coherent feature of the electric fields of magnetic dipole modes in dielectric nanostructures and the strong interactions of the coherent fields with other nanophotonic structures.

  18. Pyrimidine dimers in Drosophila chromatin become increasingly accessible after irradiation

    International Nuclear Information System (INIS)

    Harris, P.V.; Boyd, J.B.


    A prokaryotic DNA-repair enzyme has been utilized as a probe for changes in the accessibility of pyrimidine dimers in Drosophila chromatin following UV irradiation. The results demonstrate a rapid cellular response to physiologically relevant doses of radiation which results in at least a 40% increase in accessible dimers. This increase occurs in two incision-deficient mutants which indicates that the excision-repair process, at or beyond the incision step, is not required or responsible for the increase. In the absence of excision the increase in accessibility persists for a least 2 days following irradiation. The observed increase in accessibility is inhibited by both novobiocin and coumermycin. These inhibitors do not inhibit the initial rate of incision, but do reduce dimer excision measured over more extended periods. A pre-incision process is proposed which actively exposes DNA lesions to excision repair. A fraction of the genome is postulated to be accessible without the intervention of that process. (Auth.)

  19. Magnetic and structural properties of the magnetic shape memory compound Ni2Mn1.48Sb0.52

    International Nuclear Information System (INIS)

    Brown, P J; Gandy, A P; Neumann, K U; Sheikh, A; Ziebeck, K R A; Ishida, K; Oikawa, K; Ito, W; Kainuma, R; Kanomata, T; Ouladdiaf, B


    Magnetization and high resolution neutron powder diffraction measurements on the magnetic shape memory compound Ni 2 Mn 1.48 Sb 0.52 have confirmed that it is ferromagnetic below 350 K and undergoes a structural phase transition at T M ∼310 K. The high temperature phase has the cubic L2 1 structure with a = 5.958 A, with the excess manganese atoms occupying the 4(b) Sb sites. In the cubic phase above ∼310 K the manganese moments are ferromagnetically aligned. The magnetic moment at the 4(a) site is 1.57(12) μ B and it is almost zero (0.15(9) μ B ) at the 4(b) site. The low temperature orthorhombic phase which is only fully established below 50 K has the space group Pmma with a cell related to the cubic one by a Bain transformation a orth = (a cub + b cub )/2; b orth = c cub and c orth = (a cub - b cub ). The change in cell volume is ∼2.5%. The spontaneous magnetization of samples cooled in fields less than 0.5 T decreases at temperatures below T M and at 2 K the magnetic moment per formula unit in fields up to 5.5 T is 2.01(5) μ B . Neutron diffraction patterns obtained below ∼132 K gave evidence for a weak incommensurate magnetic modulation with propagation vector (2/3, 1/3, 0).

  20. Magnetic-field-induced martensitic transformation of off-stoichiometric single-crystal Ni2MnGa

    International Nuclear Information System (INIS)

    Inoue, Kazuko; Yamaguchi, Yasuo; Shishido, Toetsu; Ishii, Yoshinobu; Yamauchi, Hiroki


    The effect of a magnetic field on the martensitic transformation of an off-stoichiometric Heusler type Ni 2.16 Mn 0.78 Ga 1.06 single crystal has been revealed by neutron diffraction. The alloy undergoes a martensitic transformation at room temperature, which is nearly coincident with its Curie temperature. Splitting of the cubic (020) peak on the reciprocal lattice cubic c * -plane was traced at 293 K by a triple-axis neutron spectrometer under an increasing magnetic field of up to 10 T. It was found that the magnetic field causes the martensitic transformation from the cubic structure to the orthorhombic structure, which is the same as that caused by decreasing the temperature without a magnetic field. The increase in the magnetic field to 10 T appears to correspond to a decrease in temperature of nearly 12 K, i.e., from 293 to 281 K. The present experiment suggests the possibility of realizing a magnetic-field-induced shape memory alloy. (author)

  1. Microstructural evolution in 13Cr-8Ni-2.5Mo-2Al martensitic precipitation-hardened stainless steel

    International Nuclear Information System (INIS)

    Ping, D.H.; Ohnuma, M.; Hirakawa, Y.; Kadoya, Y.; Hono, K.


    The microstructure of 13Cr-8Ni-2.5Mo-2Al martensitic precipitation-hardened (PH) stainless steel has been investigated using transmission electron microscopy, three-dimensional atom probe and small-angle X-ray scattering. A high number density (∼10 23-25 m -3 ) of ultra-fine (1-6 nm) β-NiAl precipitates are formed during aging at 450-620 deg. C, which are spherical in shape and dispersed uniformly with perfect coherency with the matrix. As the annealing temperature increases, the size and concentration of the precipitates increase concurrently while the number density decreases. The Mo and Cr segregation to the precipitate-matrix interface has been detected and is suggested to suppress precipitate coarsening. In the sample aged for 500 h at 450 deg. C, the matrix decomposes into Cr-rich (α') and Cr-poor (α) regions. The decrease in the strength at higher temperature (above 550 deg. C) is attributed to the formation of larger carbides and reverted austenite

  2. Transformation Paths from Cubic to Low-Symmetry Structures in Heusler Ni2MnGa Compound. (United States)

    Zelený, Martin; Straka, Ladislav; Sozinov, Alexei; Heczko, Oleg


    In order to explain the formation of low-temperature phases in stoichiometric Ni 2 MnGa magnetic shape memory alloy, we investigate the phase transformation paths from cubic austenite with Heusler structure to low-symmetry martensitic structures. We used ab initio calculations combined with the generalized solid state nudged elastic band method to determine the minimum energy path and corresponding changes in crystal lattice. The four-, five-, and seven-layered modulated phases of martensite (4O, 10M, and 14M) are built as the relaxed nanotwinned non-modulated (NM) phase. Despite having a total energy larger than the other martensitic phases, the 10M phase will spontaneously form at 0 K, because there is no energy barrier on the path and the energy decreases with a large negative slope. Moreover, a similar negative slope in the beginning of path is found also for the transformation to the 6M premartensite, which appears as a local minimum on the path leading further to 10M martensite. Transformation paths to other structures exhibit more or less significant barriers in the beginning hindering such a transformation from austenite. These findings correspond to experiment and demonstrates that the kinetics of the transformation is decisive for the selection of the particular low-symmetry structure.

  3. Structural, vibrational and morphological properties of layered double hydroxides containing Ni2+, Zn2+, Al3+ and Zr4+ cations

    International Nuclear Information System (INIS)

    Bezerra, Débora M.; Rodrigues, João E.F.S.; Assaf, Elisabete M.


    Layered double hydroxides are anionic clays with formula [M II 1−x M III x (OH) 2 ] q+ [A n− ] q/n ·mH 2 O, finding possible uses as catalyst support, adsorbents and so on. In this paper, we address the phase formation of layered double hydroxides containing Ni 2+ , Zn 2+ , Al 3+ and Zr 4+ cations, namely, NiZn-Al, NiZn-AlZr and NiZn-Zr compositions obtained by the coprecipitation method. Such systems were characterized by X-ray diffraction, confirming the phase formation for NiZn-Al and NiZn-AlZr samples. Infrared and Raman spectroscopies elucidated the anion and water molecules occurrence in the interlayer. Nitrogen physisorption (BET method) determined the presence of pores and specific surface area. The isotherm shapes were Type IV, according to the IUPAC, and represent a mesoporous structure. A morphological study was performed by means of scanning and transmission electron microscopies, and particle size values of 120, 131 and 235 nm for NiZn-Al, NiZn-AlZr and NiZn-Zr, respectively, were determined. Thermogravimetric analysis of the decomposition of the systems revealed that their complete disintegration occurred at ~ 450 °C and resulted in mixed oxides.

  4. Influence of intermartensitic transitions on transport properties of Ni$_{2.16}Mn_{0.84}$Ga alloy

    CERN Document Server

    Khovailo, V V; Wedel, C; Takagi, T; Abe, T; Sugiyama, K


    Magnetic, transport, and x-ray diffraction measurements of ferromagnetic shape memory alloy Ni$_{2.16}$Mn$_{0.84}$Ga revealed that this alloy undergoes an intermartensitic transition upon cooling, whereas no such a transition is observed upon subsequent heating. The difference in the modulation of the martensite forming upon cooling from the high-temperature austenitic state [5-layered (5M) martensite], and the martensite forming upon the intermartensitic transition [7-layered (7M) martensite] strongly affects the magnetic and transport properties of the alloy and results in a large thermal hysteresis of the resistivity $\\rho$ and magnetization $M$. The intermartensitic transition has an especially marked influence on the transport properties, as is evident from a large difference in the resistivity of the 5M and 7M martensite, $(\\rho_{\\mathrm{5M}} - \\rho_{\\mathrm{7M}})/\\rho _{\\mathrm{5M}} \\approx 15%$, which is larger than the jump of resistivity at the martensitic transition from the cubic austenitic phase ...

  5. Effect of Cavitation on Surface Damage of 16.7Cr-10Ni-2Mo Stainless Steel in Marine Environment

    Energy Technology Data Exchange (ETDEWEB)

    Chong, Sang-Ok; Han, Min-Su; Kim, Seong-Jong [Mokpo National Maritime University, Mokpo (Korea, Republic of)


    Stainless steel is generally known to have characteristics of excellent corrosion resistance and durability, but in a marine environment it can suffer from localized corrosion due to the breakdown of passivity film due to chloride ion in seawater. Furthermore, the damage behaviors are sped up under a cavitation environment because of complex damage from electrochemical corrosion and cavitation-erosion. In this study the characteristics of electrochemical corrosion and cavitation erosion behavior were evaluated on 16.7Cr-10Ni-2Mo stainless steel under a cavitation environment in natural seawater. The electrochemical experiments have been conducted at both static conditions and dynamic conditions inducing cavitation with different current density parameters. The surface morphology and damage behaviors were compared after the experiment. After the cavitation test with time variables morphological examinations on damaged specimens were analyzed by using a scanning electron microscope and a 3D microscope. the galvanostatic experiment gave a cleaner surface morphology presented with less damage depth at high current density regions. It is due to the effect of water cavitation peening under the cavitation condition. In the cavitation experiment, with amplitude of 30 μm and seawater temperature of 25 ℃, weight loss and cavitation-erosion damage depth were dramatically increased after 5 hours inducing cavitation.

  6. The crystal structure and phase transitions of the magnetic shape memory compound Ni2MnGa

    International Nuclear Information System (INIS)

    Brown, P J; Crangle, J; Kanomata, T; Matsumoto, M; Neumann, K-U; Ouladdiaf, B; Ziebeck, K R A


    High resolution neutron powder diffraction and single crystal measurements on the ferromagnetic shape memory compound Ni 2 MnGa have been carried out. They enabled the sequence of transformations which take place when the unstressed, stoichiometric compound is cooled from 400 to 20 K to be established. For the first time the crystallographic structure of each of the phases which occur has been determined. At 400 K the compound has the cubic L2 1 structure, and orders ferromagnetically at T C ∼ 365 K. On cooling below ∼ 260 K a super-structure, characterized by tripling of the repeat in one of the (110) cubic directions, forms. This phase, known as the pre-martensitic phase, persists down to the structural phase transition at T M ∼ 200 K and can be described by an orthorhombic unit cell with lattice parameters a ortho = 1/√2a cubic , b ortho = 3/√2a cubic , c ortho = a cubic and space group Pnnm. Below T M the compound has a related orthorhombic super-cell with b ortho ∼ 7/√2a cubic , which can be described within the same space group. The new modulation appears abruptly at T M and remains stable down to at least 20 K

  7. Magnetoresistance in Co/2D MoS2/Co and Ni/2D MoS2/Ni junctions. (United States)

    Zhang, Han; Ye, Meng; Wang, Yangyang; Quhe, Ruge; Pan, Yuanyuan; Guo, Ying; Song, Zhigang; Yang, Jinbo; Guo, Wanlin; Lu, Jing


    Semiconducting single-layer (SL) and few-layer MoS2 have a flat surface, free of dangling bonds. Using density functional theory coupled with non-equilibrium Green's function method, we investigate the spin-polarized transport properties of Co/2D MoS2/Co and Ni/2D MoS2/Ni junctions with MoS2 layer numbers of N = 1, 3, and 5. Well-defined interfaces are formed between MoS2 and metal electrodes. The junctions with a SL MoS2 spacer are almost metallic owing to the strong coupling between MoS2 and the ferromagnets, while those are tunneling with a few layer MoS2 spacer. Both large magnetoresistance and tunneling magnetoresistance are found when fcc or hcp Co is used as an electrode. Therefore, flat single- and few-layer MoS2 can serve as an effective nonmagnetic spacer in a magnetoresistance or tunneling magnetoresistance device with a well-defined interface.

  8. Spontaneous release from mossy fiber terminals inhibits Ni2+-sensitive T-type Ca2+ channels of CA3 pyramidal neurons in the rat organotypic hippocampal slice. (United States)

    Reid, Christopher A; Xu, Shenghong; Williams, David A


    Mossy fibers (axons arising from dentate granule cells) form large synaptic contacts exclusively onto the proximal apical dendrites of CA3 pyramidal neurons. They can generate large synaptic currents that occur in close proximity to the soma. These properties mean that active conductance in the proximal apical dendrite could have a disproportionate influence on CA3 pyramidal neuron excitability. Ni(2+)-sensitive T-type Ca(2+) channels are important modulators of dendritic excitability. Here, we use an optical approach to determine the contribution of Ni(2+) (100 microM)-sensitive Ca(2+) channels to action potential (AP) elicited Ca(2+) flux in the soma, proximal apical and distal apical dendrites. At resting membrane potentials Ni(2+)-sensitive Ca(2+) channels do not contribute to the Ca(2+) signal in the proximal apical dendrite, but do contribute in the other cell regions. Spontaneous release from mossy fiber terminals acting on 6-cyano-7-nitroquinoxaline-2,3-dione (CNQX)-sensitive postsynaptic channels underlies a tonic inhibition of Ni(2+)-sensitive channels. Chelating Zn(2+) with CaEDTA blocks CNQX-sensitive changes in Ca(2+) flux implicating a mechanistic role of this ion in T-type Ca(2+) channel block. To test if this inhibition influenced excitability, progressively larger depolarizing pulses were delivered to CA3 pyramidal neurons. CNQX significantly reduced the size of the depolarizing step required to generate APs and increased the absolute number of APs per depolarizing step. This change in AP firing was completely reversed by the addition of Ni(2+). This mechanism may reduce the impact of T-type Ca(2+) channels in a region where large synaptic events are common.

  9. Disintegration and dimerization of δ-tocopherol under radiation effect

    International Nuclear Information System (INIS)

    Jasinska-Stepniak, A.; Gogolewski, M.; Zabielski, J.


    The goal of the work was to recognize scala changes of δ-tocopherol in model system (diluted in benzene, ethanol and ''in substantia'') after 2.5, 5, 10 and 20 kGy dose irradiation. δ-tocopherol and its mild oxidation products (dimers) after TLC separation were quantitatively determined with Emmerie-Engel method. Relations dose-effect have been defined and radiation capacity has been calculated. The results show that disintegration of δ-tocopherol diluted in ethanol is about ten times stronger the diluted in benzene. δ-tocopherol in benzene was dimerized. The most stable after irradiation was δ-tocopherol ''in substantia''. (author)

  10. Dimer-flipping-assisted diffusion on a Si(001) surface

    International Nuclear Information System (INIS)

    Zi, J.; Min, B. J.; Lu, Y.; Wang, C. Z.; Ho, K. M.


    The binding sites and diffusion pathways of Si adatoms on a c(4x2) reconstructed Si(001) surface are investigated by a tight-binding method with an environment-dependent silicon potential in conjunction with ab initio calculations using the Car--Parrinello method. A new diffusion pathway along the trough edge driven by dimer flipping is found with a barrier of 0.74 eV, comparable to that of 0.68 eV along the top of the dimer rows

  11. Pyrimidine dimer excision in human cells and skin cancer

    International Nuclear Information System (INIS)

    Regan, J.D.; Carrier, W.L.; Smith, D.P.; Waters, R.


    We have compared three different methods for estimating the induction and removal of uv induced pyrimidine dimers from the DNA of human fibroblasts. Results indicate that after uv doses of 5-20 J/m 2 50% of the dimers are removed by 24 hours after irradiation. Almost complete excision can be observed if the cells are incubated for periods not less than 72 hours after 5 J/m 2 . After higher doses it probably takes even longer fr such complete removal to be seen

  12. Construction of covalently coupled, concatameric dimers of 7TM receptors

    DEFF Research Database (Denmark)

    Terpager, Marie; Scholl, D Jason; Kubale, Valentina


    -Ala repeats flanked by flexible spacers and positively charged residues to ensure correct inside-out orientation plus an extracellular HA-tag to construct covalently coupled dimers of 7TM receptors. Such 15 TM concatameric homo- and heterodimers of the beta(2)-adrenergic and the NK(1) receptors, which...... for either of the protomers, which was not observed upon simple coexpression of the two receptors. It is concluded that covalently joined 7TM receptor dimers with surprisingly normal receptor properties can be constructed with use of an artificial transmembrane connector, which perhaps can be used to fuse...

  13. Metal membrane with dimer slots as a universal polarizer

    DEFF Research Database (Denmark)

    Zhukovsky, Sergei; Zalkovskij, Maksim; Malureanu, Radu


    In this work, we show theoretically and confirm experimentally that thin metal membranes patterned with an array of slot dimers (or their Babinet analogue with metal rods) can function as a versatile spectral and polarization filter. We present a detailed covariant multipole theory for the electr......In this work, we show theoretically and confirm experimentally that thin metal membranes patterned with an array of slot dimers (or their Babinet analogue with metal rods) can function as a versatile spectral and polarization filter. We present a detailed covariant multipole theory...

  14. Analytical study of avian reticuloendotheliosis virus dimeric RNA generated in vivo and in vitro. (United States)

    Darlix, J L; Gabus, C; Allain, B


    The retroviral genome consists of two identical RNA molecules associated at their 5' ends by a stable structure called the dimer linkage structure. The dimer linkage structure, while maintaining the dimer state of the retroviral genome, might also be involved in packaging and reverse transcription, as well as recombination during proviral DNA synthesis. To study the dimer structure of the retroviral genome and the mechanism of dimerization, we analyzed features of the dimeric genome of reticuloendotheliosis virus (REV) type A and identified elements required for its dimerization. Here we report that the REV dimeric genome extracted from virions and infected cells, as well as that synthesized in vitro, is more resistant to heat denaturation than avian sarcoma and leukemia virus, murine leukemia virus, or human immunodeficiency virus type 1 dimeric RNA. The minimal domain required to form a stable REV RNA dimer in vitro was found to map between positions 268 and 452 (KpnI and SalI sites), thus corresponding to the E encapsidation sequence (J. E. Embretson and H. M. Temin, J. Virol. 61:2675-2683, 1987). In addition, both the 5' and 3' halves of E are necessary in cis for RNA dimerization and the extent of RNA dimerization is influenced by viral sequences flanking E. Rapid and efficient dimerization of REV RNA containing gag sequences in addition to the E sequences and annealing of replication primer tRNA(Pro) to the primer-binding site necessitate the nucleocapsid protein.

  15. Structure of an RNA dimer of a regulatory element from human thymidylate synthase mRNA


    Dibrov, Sergey; McLean, Jaime; Hermann, Thomas


    An oligonucleotide representing a regulatory element of human thymidylate synthase mRNA has been crystallized as a dimer. The structure of the asymmetric dimer has been determined at 1.97 Å resolution.

  16. Adsorption, mobility, and dimerization of benzaldehyde on Pt(111)

    DEFF Research Database (Denmark)

    Rasmussen, Anton Michael Havelund; Hammer, Bjørk


    to have low energy barriers. Aggregation of molecules in dimers bound by aryl C–H⋯O hydrogen bonds is investigated, and specific configurations are found to be up to 0.15 eV more favorable than optimally configured, separated adsorbates. The binding is significantly stronger than what is found for gas...

  17. Synthesis and Dimerization Behavior of Five Metallophthalocyanines in Different Solvents

    Directory of Open Access Journals (Sweden)

    Zhenhua Cheng


    Full Text Available Metallophthalocyanine (MPc has become one of the metal organic compounds with the largest production and the most widely application, because of its excellent performance in catalytic oxidation. However, aggregation of the MPc in solution, resulting in decreased solubility, greatly limits the performance of application. Studying the behavior of dimerization of MPcs can provide a theoretical basis for solving the problem of the low solubility. So five metallophthalocyanines (FePc, CoPc, NiPc, CuPc, and ZnPc were prepared with improved method and characterized. Dimerization of the five MPcs was measured by UV-Vis spectroscopy separately in N,N-dimethyl formamide (DMF and dimethylsulfoxide (DMSO. The red-shift of maximum absorption wavelength and deviations from Lambert-Beer law with increasing the concentration were observed for all the five MPcs. The dimerization equilibrium constants (K of the five MPcs in DMF were arranged in order of CoPc > ZnPc > CuPc > FePc > NiPc, while in DMSO they were arranged in order of ZnPc > CoPc > FePc > CuPc > NiPc. The type of the central metal and nature of the solvent affect the dimerization of the MPcs.

  18. Unphosphorylated rhabdoviridae phosphoproteins form elongated dimers in solution. (United States)

    Gerard, Francine C A; Ribeiro, Euripedes de Almeida; Albertini, Aurélie A V; Gutsche, Irina; Zaccai, Guiseppe; Ruigrok, Rob W H; Jamin, Marc


    The phosphoprotein (P) is an essential component of the replication machinery of rabies virus (RV) and vesicular stomatitis virus (VSV), and the oligomerization of P, potentially controlled by phosphorylation, is required for its function. Up to now the stoichiometry of phosphoprotein oligomers has been controversial. Size exclusion chromatography combined with detection by multiangle laser light scattering shows that the recombinant unphosphorylated phosphoproteins from VSV and from RV exist as dimers in solution. Hydrodynamic analysis indicates that the dimers are highly asymmetric, with a Stokes radius of 4.8-5.3 nm and a frictional ratio larger than 1.7. Small-angle neutron scattering experiments confirm the dimeric state and the asymmetry of the structure and yield a radius of gyration of about 5.3 nm and a cross-sectional radius of gyration of about 1.6-1.8 nm. Similar hydrodynamic properties and molecular dimensions were obtained with a variant of VSV phosphoprotein in which Ser60 and Thr62 are substituted by Asp residues and which has been reported previously to mimic phosphorylation by inducing oligomerization and activating transcription. Here, we show that this mutant also forms a dimer with hydrodynamic properties and molecular dimensions similar to those of the wild type protein. However, incubation at 30 degrees C for several hours induced self-assembly of both wild type and mutant proteins, leading to the formation of irregular filamentous structures.

  19. Fe65-PTB2 Dimerization Mimics Fe65-APP Interaction

    Directory of Open Access Journals (Sweden)

    Lukas P. Feilen


    Full Text Available Physiological function and pathology of the Alzheimer’s disease causing amyloid precursor protein (APP are correlated with its cytosolic adaptor Fe65 encompassing a WW and two phosphotyrosine-binding domains (PTBs. The C-terminal Fe65-PTB2 binds a large portion of the APP intracellular domain (AICD including the GYENPTY internalization sequence fingerprint. AICD binding to Fe65-PTB2 opens an intra-molecular interaction causing a structural change and altering Fe65 activity. Here we show that in the absence of the AICD, Fe65-PTB2 forms a homodimer in solution and determine its crystal structure at 2.6 Å resolution. Dimerization involves the unwinding of a C-terminal α-helix that mimics binding of the AICD internalization sequence, thus shielding the hydrophobic binding pocket. Specific dimer formation is validated by nuclear magnetic resonance (NMR techniques and cell-based analyses reveal that Fe65-PTB2 together with the WW domain are necessary and sufficient for dimerization. Together, our data demonstrate that Fe65 dimerizes via its APP interaction site, suggesting that besides intra- also intermolecular interactions between Fe65 molecules contribute to homeostatic regulation of APP mediated signaling.

  20. Fe65-PTB2 Dimerization Mimics Fe65-APP Interaction. (United States)

    Feilen, Lukas P; Haubrich, Kevin; Strecker, Paul; Probst, Sabine; Eggert, Simone; Stier, Gunter; Sinning, Irmgard; Konietzko, Uwe; Kins, Stefan; Simon, Bernd; Wild, Klemens


    Physiological function and pathology of the Alzheimer's disease causing amyloid precursor protein (APP) are correlated with its cytosolic adaptor Fe65 encompassing a WW and two phosphotyrosine-binding domains (PTBs). The C-terminal Fe65-PTB2 binds a large portion of the APP intracellular domain (AICD) including the GYENPTY internalization sequence fingerprint. AICD binding to Fe65-PTB2 opens an intra-molecular interaction causing a structural change and altering Fe65 activity. Here we show that in the absence of the AICD, Fe65-PTB2 forms a homodimer in solution and determine its crystal structure at 2.6 Å resolution. Dimerization involves the unwinding of a C-terminal α-helix that mimics binding of the AICD internalization sequence, thus shielding the hydrophobic binding pocket. Specific dimer formation is validated by nuclear magnetic resonance (NMR) techniques and cell-based analyses reveal that Fe65-PTB2 together with the WW domain are necessary and sufficient for dimerization. Together, our data demonstrate that Fe65 dimerizes via its APP interaction site, suggesting that besides intra- also intermolecular interactions between Fe65 molecules contribute to homeostatic regulation of APP mediated signaling.

  1. Core-to-core dimers forming switchable mesophase

    Czech Academy of Sciences Publication Activity Database

    Horčic, M.; Svoboda, J.; Novotná, Vladimíra; Pociecha, D.; Gorecka, E.


    Roč. 53, č. 18 (2017), s. 2721-2724 ISSN 1359-7345 R&D Projects: GA ČR GA15-02843S Institutional support: RVO:68378271 Keywords : liquid crystals * bent- core mesogens * dimers Subject RIV: JJ - Other Materials OBOR OECD: Nano-materials (production and properties) Impact factor: 6.319, year: 2016

  2. Plasma D-dimer concentration in patients with systemic sclerosis

    Directory of Open Access Journals (Sweden)

    Montagnana Martina


    Full Text Available Abstract Background Systemic sclerosis (SSc is an autoimmune disorder of the connective tissue characterized by widespread vascular lesions and fibrosis. Little is known so far on the activation of the hemostatic and fibrinolytic systems in SSc, and most preliminary evidences are discordant. Methods To verify whether SSc patients might display a prothrombotic condition, plasma D-dimer was assessed in 28 consecutive SSc patients and in 33 control subjects, matched for age, sex and environmental habit. Results and discussion When compared to healthy controls, geometric mean and 95% confidence interval (IC95% of plasma D-dimer were significantly increased in SSc patients (362 ng/mL, IC 95%: 361–363 ng/mL vs 229 ng/mL, IC95%: 228–231 ng/mL, p = 0.005. After stratifying SSc patients according to disease subset, no significant differences were observed between those with limited cutaneous pattern and controls, whereas patients with diffuse cutaneous pattern displayed substantially increased values. No correlation was found between plasma D-dimer concentration and age, sex, autoantibody pattern, serum creatinine, erythrosedimentation rate, nailfold videocapillaroscopic pattern and pulmonary involvement. Conclusion We demonstrated that SSc patients with diffuse subset are characterized by increased plasma D-dimer values, reflecting a potential activation of both the hemostatic and fibrinolytic cascades, which might finally predispose these patients to thrombotic complications.

  3. Dimeric Complexes of Tryptophan with M2+ Metal Ions

    NARCIS (Netherlands)

    Dunbar, R. C.; Steill, J. D.; Polfer, N. C.; Oomens, J.


    IRMPD spectroscopy using the FELIX free electron laser and a Fourier transform ICR mass spectrometer was used to characterize the structures of electrosprayed dimer complexes M(2+)Trp(2) of tryptophan with a series of eight doubly charged metal ions, including alkaline earths Ca, Sr, and Ba, and

  4. Density variations in a reactor during liquid full dimerization

    NARCIS (Netherlands)

    Golombok, M.; Bruijn, J.


    In a liquid full plug flow reactor during lower olefin dimerization, the assumption of constant density is not valid—the volume of a plug changes as it proceeds along the reactor. The observed kinetics depend on the density variation in the reactor as the conversion proceeds towards a distribution

  5. Cyclodextrin dimers as receptor molecules for steroid sensors

    NARCIS (Netherlands)

    de Jong, M.R.; Engbersen, Johannes F.J.; Huskens, Jurriaan; Reinhoudt, David


    The dansyl-modified dimer 9 complexes strongly with the steroidal bile salts. Relative to native -cyclodextrin, the binding of cholate (1 a) and deoxycholate (1 b) salts is especially enhanced. These steroids bind exclusively in a 1:1 fashion. For other bile salts (1 c-1 e) both 1:1 and 1:2

  6. Stepwise "Dark Photoswitching" of Photochromic Dimers in a Junction

    DEFF Research Database (Denmark)

    Olsen, Stine Tetzschner; Hansen, Thorsten; Nielsen, Mogens Brøndsted


    -induced switching) has been termed dark photoswitching and was observed for the dihydroazulene–vinylheptafulvene couple in a junction. In this theoretical study, we expand this concept to dimeric structures containing two dihydroazulene units linked through meta- or para-phenylene bridges and anchored...

  7. pi-Dimers of end-capped oligopyrrole cation radicals

    NARCIS (Netherlands)

    Haare, van J.A.E.H.; Groenendaal, L.; Havinga, E.E.; Janssen, R.A.J.; Meijer, E.W.


    In two consecutive one-electron oxidations, oligopyrroles substituted with phenyl capping groups (PhPynPh, n = 2–4) can be oxidized reversibly to give stable cation radicals and dications. Spectroelectrochemical studies give direct evidence that diamagnetic p-dimers of cation radicals are formed in

  8. Determining the nucleation rate from the dimer growth probability

    NARCIS (Netherlands)

    Ter Horst, J.H.; Kashchiev, D.


    A new method is proposed for the determination of the stationary one-component nucleation rate J with the help of data for the growth probability P2 of a dimer which is the smallest cluster of the nucleating phase. The method is based on an exact formula relating J and P2, and is readily applicable

  9. Dimerization of Carboxylic Acids: An Equation of State Approach

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Kontogeorgis, Georgios; Panayiotou, Costas


    The association term of the nonrandom hydrogen bonding theory, which is an equation of state model, is extended to describe the dimerization of carboxylic acids in binary mixtures with inert solvents and in systems of two different acids. Subsequently, the model is applied to describe the excess...

  10. Designer interface peptide grafts target estrogen receptor alpha dimerization

    International Nuclear Information System (INIS)

    Chakraborty, S.; Asare, B.K.; Biswas, P.K.; Rajnarayanan, R.V.


    The nuclear transcription factor estrogen receptor alpha (ERα), triggered by its cognate ligand estrogen, regulates a variety of cellular signaling events. ERα is expressed in 70% of breast cancers and is a widely validated target for anti-breast cancer drug discovery. Administration of anti-estrogen to block estrogen receptor activation is still a viable anti-breast cancer treatment option but anti-estrogen resistance has been a significant bottle-neck. Dimerization of estrogen receptor is required for ER activation. Blocking ERα dimerization is therefore a complementary and alternative strategy to combat anti-estrogen resistance. Dimer interface peptide “I-box” derived from ER residues 503–518 specifically blocks ER dimerization. Recently using a comprehensive molecular simulation we studied the interaction dynamics of ERα LBDs in a homo-dimer. Based on this study, we identified three interface recognition peptide motifs LDKITDT (ERα residues 479–485), LQQQHQRLAQ (residues 497–506), and LSHIRHMSNK (residues 511–520) and reported the suitability of using LQQQHQRLAQ (ER 497–506) as a template to design inhibitors of ERα dimerization. Stability and self-aggregation of peptide based therapeutics poses a significant bottle-neck to proceed further. In this study utilizing peptide grafted to preserve their pharmacophoric recognition motif and assessed their stability and potential to block ERα mediated activity in silico and in vitro. The Grafted peptides blocked ERα mediated cell proliferation and viability of breast cancer cells but did not alter their apoptotic fate. We believe the structural clues identified in this study can be used to identify novel peptidometics and small molecules that specifically target ER dimer interface generating a new breed of anti-cancer agents. - Highlights: • Designer peptide grafts retain core molecular recognition motif during MD simulations. • Designer peptide grafts with Poly-ALA helix form stable

  11. Tricriticality for dimeric Coulomb molecular crystals in ground state (United States)

    Travěnec, Igor; Šamaj, Ladislav


    We study the ground-state properties of a system of dimers. Each dimer consists in a pair of equivalent charges at a fixed distance, immersed in a neutralizing homogeneous background. All charges interact pairwisely by Coulomb potential. The dimer centers form a two-dimensional rectangular lattice with the aspect ratio α\\in [0, 1] and each dimer is allowed to rotate around its center. The previous numerical simulations, made for the more general Yukawa interaction, indicate that only two basic dimer configurations can appear: either all dimers are parallel or they have two different angle orientations within alternating (checkerboard) sublattices. As the dimer size increases, two second-order phase transitions, related to two kinds of the symmetry breaking in dimer’s orientations, were reported. In this paper, we use a recent analytic method based on an expansion of the interaction energy in Misra functions which converges quickly and provides an analytic derivation of the critical behaviour. Our main result is that there exists a specific aspect ratio of the rectangular lattice α^*=0.714 106 840 000 71\\ldots which divides the space of model’s phases onto two distinct regions. If the lattice aspect ratio α>α* , we recover both types of the second-order phase transitions and find that they are of mean-field type with the critical exponent β = 1/2 . If 0.711 535≤slantα<α* , the phase transition associated with the discontinuity of dimer’s angles on alternating sublattices becomes of first order. For α=α* , the first- and second-order phase transitions meet at the tricritical point, characterized by the different critical index β = 1/4 . Such phenomenon is known from literature about the Landau theory of one-component fields, but in our two-component version the scenario is more complicated: the component which is already in the symmetry-broken state at the tricritical point also interferes and exhibits unexpectedly the mean-field singular

  12. Designer interface peptide grafts target estrogen receptor alpha dimerization

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, S. [Laboratory of Computational Biophysics & Bioengineering, Department of Physics, Tougaloo College, Tougaloo, MS 39174 (United States); Asare, B.K. [Department of Pharmacology and Toxicology, University of Buffalo, Buffalo, NY 14214 (United States); Biswas, P.K., E-mail: [Laboratory of Computational Biophysics & Bioengineering, Department of Physics, Tougaloo College, Tougaloo, MS 39174 (United States); Rajnarayanan, R.V., E-mail: [Department of Pharmacology and Toxicology, University of Buffalo, Buffalo, NY 14214 (United States)


    The nuclear transcription factor estrogen receptor alpha (ERα), triggered by its cognate ligand estrogen, regulates a variety of cellular signaling events. ERα is expressed in 70% of breast cancers and is a widely validated target for anti-breast cancer drug discovery. Administration of anti-estrogen to block estrogen receptor activation is still a viable anti-breast cancer treatment option but anti-estrogen resistance has been a significant bottle-neck. Dimerization of estrogen receptor is required for ER activation. Blocking ERα dimerization is therefore a complementary and alternative strategy to combat anti-estrogen resistance. Dimer interface peptide “I-box” derived from ER residues 503–518 specifically blocks ER dimerization. Recently using a comprehensive molecular simulation we studied the interaction dynamics of ERα LBDs in a homo-dimer. Based on this study, we identified three interface recognition peptide motifs LDKITDT (ERα residues 479–485), LQQQHQRLAQ (residues 497–506), and LSHIRHMSNK (residues 511–520) and reported the suitability of using LQQQHQRLAQ (ER 497–506) as a template to design inhibitors of ERα dimerization. Stability and self-aggregation of peptide based therapeutics poses a significant bottle-neck to proceed further. In this study utilizing peptide grafted to preserve their pharmacophoric recognition motif and assessed their stability and potential to block ERα mediated activity in silico and in vitro. The Grafted peptides blocked ERα mediated cell proliferation and viability of breast cancer cells but did not alter their apoptotic fate. We believe the structural clues identified in this study can be used to identify novel peptidometics and small molecules that specifically target ER dimer interface generating a new breed of anti-cancer agents. - Highlights: • Designer peptide grafts retain core molecular recognition motif during MD simulations. • Designer peptide grafts with Poly-ALA helix form stable

  13. Giant negative thermal expansion in bonded MnCoGe-based compounds with Ni2In-type hexagonal structure. (United States)

    Zhao, Ying-Ying; Hu, Feng-Xia; Bao, Li-Fu; Wang, Jing; Wu, Hui; Huang, Qing-Zhen; Wu, Rong-Rong; Liu, Yao; Shen, Fei-Ran; Kuang, Hao; Zhang, Ming; Zuo, Wen-Liang; Zheng, Xin-Qi; Sun, Ji-Rong; Shen, Bao-Gen


    MnCoGe-based compounds undergo a giant negative thermal expansion (NTE) during the martensitic structural transition from Ni2In-type hexagonal to TiNiSi-type orthorhombic structure. High-resolution neutron diffraction experiments revealed that the expansion of unit cell volume can be as large as ΔV/V ∼ 3.9%. The optimized compositions with concurrent magnetic and structural transitions have been studied for magnetocaloric effect. However, these materials have not been considered as NTE materials partially due to the limited temperature window of phase transition. The as-prepared MnCoGe-based compounds are quite brittle and naturally collapse into powders. By using a few percents (3-4%) of epoxy to bond the powders, we introduced residual stress in the bonded samples and thus realized the broadening of structural transition by utilizing the specific characteristics of lattice softening enforced by the stress. As a result, giant NTE (not only the linear NTE coefficient α but also the operation-temperature window) has been achieved. For example, the average α̅ as much as -51.5 × 10(-6)/K with an operating temperature window as wide as 210 K from 122 to 332 K has been observed in a bonded MnCo0.98Cr0.02Ge compound. Moreover, in the region between 250 and 305 K near room temperature, the α value (-119 × 10(-6)/K) remains nearly independent of temperature. Such an excellent performance exceeds that of most other materials reported previously, suggesting it can potentially be used as a NTE material, particularly for compensating the materials with large positive thermal expansions.

  14. 2-Ethynylpyridine dimers: IR spectroscopic and computational study (United States)

    Bakarić, Danijela; Spanget-Larsen, Jens


    2-ethynylpyridine (2-EP) presents a multifunctional system capable of participation in hydrogen-bonded complexes utilizing hydrogen bond donating (tbnd Csbnd H, Aryl-H) and hydrogen bond accepting functions (N-atom, Ctbnd C and pyridine π-systems). In this work, IR spectroscopy and theoretical calculations are used to study possible 2-EP dimer structures as well as their distribution in an inert solvent such as tetrachloroethene. Experimentally, the tbnd Csbnd H stretching vibration of the 2-EP monomer absorbs close to 3300 cm-1, whereas a broad band with maximum around 3215 cm-1 emerges as the concentration rises, indicating the formation of hydrogen-bonded complexes involving the tbnd Csbnd H moiety. The Ctbnd C stretching vibration of monomer 2-EP close to 2120 cm-1 is, using derivative spectroscopy, resolved from the signals of the dimer complexes with maximum around 2112 cm-1. Quantum chemical calculations using the B3LYP + D3 model with counterpoise correction predict that the two most stable dimers are of the π-stacked variety, closely followed by dimers with intermolecular tbnd Csbnd H⋯N hydrogen bonding; the predicted red shifts of the tbnd Csbnd H stretching wavenumbers due to hydrogen bonding are in the range 54-120 cm-1. No species with obvious hydrogen bonding involving the Ctbnd C or pyridine π-systems as acceptors are predicted. Dimerization constant at 25 °C is estimated to be K2 = 0.13 ± 0.01 mol-1 dm3.

  15. Dimerization of human immunodeficiency virus (type 1) RNA: stimulation by cations and possible mechanism. (United States)

    Marquet, R; Baudin, F; Gabus, C; Darlix, J L; Mougel, M; Ehresmann, C; Ehresmann, B


    The retroviral genome consists of two identical RNA molecules joined close to their 5' ends by the dimer linkage structure. Recent findings indicated that retroviral RNA dimerization and encapsidation are probably related events during virion assembly. We studied the cation-induced dimerization of HIV-1 RNA and results indicate that all in vitro generated HIV-1 RNAs containing a 100 nucleotide domain downstream from the 5' splice site are able to dimerize. RNA dimerization depends on the concentration of RNA, mono- and multivalent cations, the size of the monovalent cation, temperature, and pH. Up to 75% of HIV-1 RNA is dimeric in the presence of spermidine. HIV-1 RNA dimer is fairly resistant to denaturing agents and unaffected by intercalating drugs. Antisense HIV-1 RNA does not dimerize but heterodimers can be formed between HIV-1 RNA and either MoMuLV or RSV RNA. Therefore retroviral RNA dimerization probably does not simply proceed through mechanisms involving Watson-Crick base-pairing. Neither adenine and cytosine protonation, nor quartets containing only guanines appear to determine the stability of the HIV-1 RNA dimer, while quartets involving both adenine(s) and guanine(s) could account for our results. A consensus sequence PuGGAPuA found in the putative dimerization-encapsidation region of all retroviral genomes examined may participate in the dimerization process.

  16. A first principles study of fluorescence quenching in rhodamine B dimers : how can quenching occur in dimeric species?

    NARCIS (Netherlands)

    Setiawan, Dani; Kazaryan, Andranik; Martoprawiro, Muhamad Abdulkadir; Filatov, Michael


    Rhodamine B (RhB) is widely used in chemistry and biology due to its high fluorescence quantum yield. In high concentrations, the quantum yield of fluorescence decreases considerably which is attributed to the formation of RhB dimers. In the present work, a possible mechanism of fluorescence

  17. Microstructural, mechanical and tribological investigation of 30CrMnSiNi2A ultra-high strength steel under various tempering temperatures (United States)

    Arslan Hafeez, Muhammad; Farooq, Ameeq


    The aim of the research was to investigate the variation in microstructural, mechanical and tribological characteristics of 30CrMnSiNi2A ultra-high strength steel as a function of tempering temperatures. Steel was quenched at 880 °C and tempered at five different tempering temperatures ranging from 250 °C to 650 °C. Optical microscopy and pin on disc tribometer was used to evaluate the microstructural and wear properties. Results show that characteristics of 30CrMnSiNi2A are highly sensitive to tempering temperatures. Lathe and plate shaped martensite obtained by quenching transform first into ε-carbide, second cementite, third coarsened and spheroidized cementite and finally into recovered ferrite and austenite. Hardness, tensile and yield strengths decreased while elongation increased with tempering temperatures. On the other hand, wear rate first markedly decreased and then increased. Optimum amalgamation of characteristics was achieved at 350 °C.

  18. Magnetic properties of spinels GeNi2-xCoxO4 systems: Green's function and high-temperature series expansions (United States)

    El Grini, A.; Salmi, S.; Masrour, R.; Hamedoun, M.; Bouslykhane, K.; Marzouk, A.; Hourmatallah, A.; Benzakour, N.


    The Green's function theory and high-temperature series expansions technical have been developed for magnetic systems GeNi2-xCoxO4. We have applied the Green's function theory to evaluate thermal magnetization and magnetic susceptibility for different values of magnetic field and dilution x, considering all components of the magnetization when an external magnetic field is applied in (x,z)-plane. The second theory combined with the Padé approximants method for a randomly diluted Heisenberg magnet is used to deduce the magnetic phase diagram of GeNi2 - xCoxO4 systems. The critical exponents ? and ? and associated with the magnetic susceptibility ? and the correlation length ξ, respectively, have been deduced. The theoretical results are compared with those given by magnetic measurements.

  19. Vavřínite Ni2SbTe2, a new mineral species from the Kunratice Cu–Ni sulfide deposit, Czech Republic

    Czech Academy of Sciences Publication Activity Database

    Laufek, F.; Drábek, M.; Skála, Roman; Haloda, J.; Táborský, Z.; Císařová, I.


    Roč. 45, č. 5 (2007), s. 1213-1219 ISSN 0008-4476 Institutional research plan: CEZ:AV0Z30130516 Keywords : vavřínite * new mineral species * Ni–Sb telluride, * electron-microprobe data * reflectance data * synthetic Ni2SbTe2, X-ray-diffraction data * crystal structure * Kunratice (Czech Republic) Subject RIV: DB - Geology ; Mineralogy Impact factor: 1.057, year: 2007

  20. Some peculiarities of ScFe2 and ScNi2 interaction with ammonia in the presence of NH4Cl

    International Nuclear Information System (INIS)

    Shilkin, S.P.; Fokin, V.N.; Fokina, Eh.Eh.; Tarasov, B.P.; Korobkov, I.I.


    Interaction of ScFe 2 and ScNi 2 intermetallic compounds with ammonia in the presence of NH 4 Cl (10 mass % from intermetallide introduced in reaction) as an activator of the process in initial ammonia pressure 0.6-0.8 MPa is investigated. Possibility of preparation of crystalline intermetallide hydrides and amorphous products in highly dispersed state at different temperature are shown. It is established that intermetallides decompose in ammonia medium at ≥ 450 Deg C [ru

  1. (001) 3C SiC/Ni contact interface: In situ XPS observation of annealing induced Ni_2Si formation and the resulting barrier height changes

    International Nuclear Information System (INIS)

    Tengeler, Sven; Kaiser, Bernhard; Chaussende, Didier; Jaegermann, Wolfram


    Highlights: • Schottky behavior (Φ_B = 0.41 eV) and Fermi level pining were found pre annealing. • Ni_2Si formation was confirmed for 5 min at 850 °C. • 3C/Ni_2Si Fermi level alignment is responsible for ohmic contact behavior. • Wet chemical etching (Si–OH/C–H termination) does not impair Ni_2Si formation. - Abstract: The electronic states of the (001) 3C SiC/Ni interface prior and post annealing are investigated via an in situ XPS interface experiment, allowing direct observation of the induced band bending and the transformation from Schottky to ohmic behaviour for the first time. A single domain (001) 3C SiC sample was prepared via wet chemical etching. Nickel was deposited on the sample in multiple in situ deposition steps via RF sputtering, allowing observation of the 3C SiC/Ni interface formation. Over the course of the experiments, an upward band bending of 0.35 eV was observed, along with defect induced Fermi level pinning. This indicates a Schottky type contact behaviour with a barrier height of 0.41 eV. The subsequent annealing at 850 °C for 5 min resulted in the formation of a Ni_2Si layer and a reversal of the band bending to 0.06 eV downward. Thus explaining the ohmic contact behaviour frequently reported for annealed n-type 3C SiC/Ni contacts.

  2. The Deoxygenation Pathways of Palmitic Acid into Hydrocarbons on Silica-Supported Ni12P5 and Ni2P Catalysts

    Directory of Open Access Journals (Sweden)

    Wenjun Zhou


    Full Text Available Pure Ni12P5/SiO2 and pure Ni2P/SiO2 catalysts were obtained by adjusting the Ni and P molar ratios, while Ni/SiO2 catalyst was prepared as a reference against which the deoxygenation pathways of palmitic acid were investigated. The catalysts were characterized by N2 adsorption, X-ray diffraction (XRD, X-ray photoelectron spectroscopy (XPS, transmission election microscopy (TEM, infrared spectroscopy of pyridine adsorption (Py-IR, H2-adsorption and temperature-programmed desorption of hydrogen (H2-TPD. The crystallographic planes of Ni(111, Ni12P5(400, Ni2P(111 were found mainly exposed on the above three catalysts, respectively. It was found that the deoxygenation pathway of palmitic acid mainly proceeded via direct decarboxylation (DCO2 to form C15 on Ni/SiO2. In contrast, on the Ni12P5/SiO2 catalyst, there were two main competitive pathways producing C15 and C16, one of which mainly proceeded via the decarbonylation (DCO to form C15 accompanying water formation, and the other pathway produced C16 via the dehydration of hexadecanol intermediate, and the yield of C15 was approximately twofold that of C16. Over the Ni2P/SiO2 catalyst, two main deoxygenation pathways formed C15, one of which was mainly the DCO pathway and the other was dehydration accompanying the hexadecanal intermediate and then direct decarbonylation without water formation. The turn over frequency (TOF followed the order: Ni12P5/SiO2 > Ni/SiO2 > Ni2P/SiO2.

  3. Role of Ni2+(d8) ions in electrical, optical and magnetic properties of CdS nanowires for optoelectronic and spintronic applications (United States)

    Arshad Kamran, Muhammad


    For the first time, 1D Ni ion doped CdS nanowires (NWs) were synthesized via chemical vapour deposition (CVD). The synthesized Cd0.886Ni0.114S NWs were single crystalline. We have reported here the investigation of optical, electrical and magnetic properties of prepared NWs for optoelectronic and spintronic applications. Successful incorporation of Ni ions in an individual CdS NW has been confirmed through several characterization tools: significantly higher angle and phonon mode shift were observed in the XRD and Raman spectra. SEM-EDX and XPS analysis also confirmed the presence of Ni2+ ions. Room temperature photoluminescence (RT-PL) showed multiple peaks: two emission peaks in the visible region centered at 517.1 nm (green), 579.2 nm (orange), and a broad-band near infra-red (NIR) emission centered at 759.9 nm. The first peak showed 5 nm red shift upon Ni2+ doping, hinting at the formation of exciton magnetic polarons (EMPs), and broad NIR emission was observed in both chlorides and bromides, which was assigned to d‑d transition of Ni ions whose energy levels lying at 749.51 nm (13 342 cm–1) and 750.98 nm (13 316 cm–1) are very close to NIR emission. Orange emission not only remained at same peak position—its PL intensity was also significantly enhanced at 78 K; this was assigned to d‑d transition (3A2g → 1Eg) of Ni2+ ions. It was observed that 11.4% Ni2+ ion doping enhanced the conductivity of our sample around 20 times, and saturation magnetization (Ms) increased from 7.2 × 10‑5 Am2/Kg to 1.17 × 10‑4 Am2/Kg, which shows promise for optoelectronic and spintronic applications.

  4. Cross-linked hierarchical arrays of Ni2P nanoflakes prepared via directional phosphorization and their applications for advanced alkaline batteries (United States)

    Mai, Yong-jin; Xia, Xinhui; Jie, Xiao-hua


    In this work, we report a facile directional phosphorization method for construction of hierarchical cross-linked Ni2P arrays, which show a multileveled porous architecture. The basic building blocks are numerous nanoflakes with thicknesses of 15-20 nm, which are self-assembled with each other forming the primary porous mushroom-like structure with 1-3 μm. Impressively, the 3D porous channels run through the whole Ni2P arrays. The secondary nanoflakes consist of interconnected nanoparticles of 10-30 nm and lots of nanopores of 10-50 nm. The electrochemical performance of the as-prepared Ni2P arrays is investigated as cathode of alkaline batteries and demonstrated with higher capacities (127 mAhh g-1 at 2.5 A g-1) and better high-rate cycling stability (123 mAhh g-1 2.5 A g-1 after 9000 cycles) than the preformed Ni(OH)2 arrays counterparts (80 mAhh g-1 2.5 A g-1 and 66 mAhh g-1 after 9000 cycles). The enhanced performance is mainly due to the improved surface area & porosity as well as reinforced electrical conductivity.

  5. Sorption properties of the activated carbon-zeolite composite prepared from coal fly ash for Ni(2+), Cu(2+), Cd(2+) and Pb(2+). (United States)

    Jha, Vinay Kumar; Matsuda, Motohide; Miyake, Michihiro


    Composite materials of activated carbon and zeolite have been prepared successfully by activating coal fly ash (CFA) by fusion with NaOH at 750 degrees C in N(2) followed by hydrothermal treatments under various conditions. Uptake experiments for Ni(2+), Cu(2+), Cd(2+) and Pb(2+) were performed with the materials thus obtained from CFA. Of the various composite materials, that were obtained by hydrothermal treatment with NaOH solution (ca. 4M) at 80 degrees C (a composite of activated carbon and zeolite X/faujasite) proved to be the most suitable for the uptake of toxic metal ions. The relative selectivity of the present sorbents for the various ions was Pb(2+)>Cu(2+)>Cd(2+)>Ni(2+), with equilibrium uptake capacities of 2.65, 1.72, 1.44 and 1.20mmol/g, respectively. The sorption isotherm was a good fit to the Langmuir isotherm and the sorption is thought to progress mainly by ion exchange with Na(+). The overall reaction is pseudo-second order with rate constants of 0.14, 0.17, 0.21 and 0.20Lg/mmol min for the uptake of Pb(2+), Cu(2+), Cd(2+) and Ni(2+), respectively.

  6. TEOA-mediated formation of hollow core-shell structured CoNi2S4 nanospheres as a high-performance electrode material for supercapacitors (United States)

    Liang, Jun; Li, Meng; Chai, Yao; Luo, Min; Li, Li


    In this study, we report for the first time a cost-effective and general approach for the high-yield synthesis of a hierarchical core-shell and hollow structure of ternary CoNi2S4 in a triethanolamine (TEOA)-assisted hydrothermal system. It is found that a continuous increase in TEOA usages facilitates the formation and transformation of hierarchical CoNi2S4 hollow nanospheres, and the formation mechanism of the unique structure is revealed to be assembly-then-inside-out evacuation and Ostwald ripening mechanism during the sulfidation process. More importantly, when used as faradaic electrode for supercapacitors, the hierarchical hollow CoNi2S4 nanospheres display not only exceptional pseudocapacitve performance with high specific capacitance (2035 Fg-1 at 1 Ag-1) and excellent rate capability (1215 Fg-1 at 20 Ag-1), but also superior cycling stability, with only about 8.7% loss over 3000 cycles at 10 Ag-1. This work can provide some guidance for us in the structural and compositional tuning of mixed binary-metal sulfides toward many desired applications.

  7. A Case Study of Landfill Leachate Using Coal Bottom Ash for the Removal of Cd2+, Zn2+ and Ni2+

    Directory of Open Access Journals (Sweden)

    Julia Ayala


    Full Text Available The removal of Cd2+, Zn2+ and Ni2+ by coal bottom ash has been investigated. In single metal system, metal uptake was studied in batch adsorption experiments as a function of pH (2–3, contact time (5–180 min, initial metal concentration (50–400 mg/L, adsorbent concentration (5–40 g/L, particle size, and ionic strength (0–1 M NaCl. Removal percentages of metals ions increased with increasing pH and dosage. Removal efficiency at lower concentrations was greater than at higher values. The maximum amount of metal ion adsorbed in milligrams per gram was 35.4, 35.1 and 34.6 mg/g for Zn2+, Cd2+ and Ni2+, respectively, starting out from an initial solution at pH 3. Simultaneous removal of Zn2+, Cd2+ and Ni2+ ions from ternary systems was also investigated and compared with that from single systems. Cd2+ uptake was significantly affected by the presence of competing ions at pH 2. The results obtained in the tests with landfill leachate showed that bottom ash is effective in simultaneously removing several heavy metals such as Ni, Zn, Cd, As, Mn, Cu, Co, Se, Hg, Ag, and Pb.

  8. Magnetic and transport properties of Ni2MnGa-BaTiO3 metal-insulator particulate composite with percolation threshold

    International Nuclear Information System (INIS)

    Won, C.J.; Kambale, R.C.; Hur, N.


    Highlights: → The Ni 2 MnGa-BaTiO 3 type composites were first time prepared by solid state reaction. → Temperature dependent magnetic properties reveal two kinds of transitions in these composite. → The present materials show negative magnetoresistance effect. → The present studies on magnetic and electrical transport of metal/insulator (NMG/BTO) composites shows the resistivity change associated to filamentary conducting path at percolation threshold. - Abstract: Here we report the magnetic and transport properties of the metal/insulator (f NMG )Ni 2 MnGa/(1 - f NMG )BaTiO 3 composites. The X-ray diffraction study confirms the formation of both the phases in composite. The microstructure reveals that the conducting Ni 2 MnGa particles are well dispersed in an insulating BaTiO 3 matrix. Temperature dependent magnetization shows two transitions one above 300 K and other below 150 K. The temperature dependence resistivity near the percolation threshold f NMG = 0.4 had drastic changes which is higher than the f NMG = 0.5. Also the negative magnetoresistance effect was observed for the studied materials. We suggest that magnetic and transport properties at the percolation threshold can be adjusted by the strain from the surrounding insulator particle.

  9. Quantum-statistical mechanics of an atom-dimer mixture: Lee-Yang cluster expansion approach

    International Nuclear Information System (INIS)

    Ohkuma, Takahiro; Ueda, Masahito


    We use the Lee-Yang cluster expansion method to study quantum-statistical properties of a mixture of interconvertible atoms and dimers, where the dimers form in a two-body bound state of the atoms. We point out an infinite series of cluster diagrams whose summation leads to the Bose-Einstein condensation of the dimers below a critical temperature. Our theory captures some important features of a cold atom-dimer mixture such as interconversion of atoms and dimers and properties of the mixture at the unitarity limit

  10. A short autocomplementary sequence plays an essential role in avian sarcoma-leukosis virus RNA dimerization. (United States)

    Fossé, P; Motté, N; Roumier, A; Gabus, C; Muriaux, D; Darlix, J L; Paoletti, J


    Retroviral genomes consist of two identical RNA molecules joined noncovalently near their 5'-ends. Recently, two models have been proposed for RNA dimer formation on the basis of results obtained in vitro with human immunodeficiency virus type 1 RNA and Moloney murine leukemia virus RNA. It was first proposed that viral RNA dimerizes by forming an interstrand quadruple helix with purine tetrads. The second model postulates that RNA dimerization is initiated by a loop-loop interaction between the two RNA molecules. In order to better characterize the dimerization process of retroviral genomic RNA, we analyzed the in vitro dimerization of avian sarcoma-leukosis virus (ASLV) RNA using different transcripts. We determined the requirements for heterodimer formation, the thermal dissociation of RNA dimers, and the influence of antisense DNA oligonucleotides on dimer formation. Our results strongly suggest that purine tetrads are not involved in dimer formation. Data show that an autocomplementary sequence located upstream from the splice donor site and within a major packaging signal plays a crucial role in ASLV RNA dimer formation in vitro. This sequence is able to form a stem-loop structure, and phylogenetic analysis reveals that it is conserved in 28 different avian sarcoma and leukosis viruses. These results suggest that dimerization of ASLV RNA is initiated by a loop-loop interaction between two RNA molecules and provide an additional argument for the ubiquity of the dimerization process via loop-loop interaction.

  11. Effects of Dimers on Cooperation in the Spatial Prisoner's Dilemma Game

    International Nuclear Information System (INIS)

    Li Haihong; Cheng Hongyan; Dai Qionglin; Ju Ping; Yang Junzhong; Zhang Mei


    We investigate the evolutionary prisoner's dilemma game in structured populations by introducing dimers, which are defined as that two players in each dimer always hold a same strategy. We find that influences of dimers on cooperation depend on the type of dimers and the population structure. For those dimers in which players interact with each other, the cooperation level increases with the number of dimers though the cooperation improvement level depends on the type of network structures. On the other hand, the dimers, in which there are not mutual interactions, will not do any good to the cooperation level in a single community, but interestingly, will improve the cooperation level in a population with two communities. We explore the relationship between dimers and self-interactions and find that the effects of dimers are similar to that of self-interactions. Also, we find that the dimers, which are established over two communities in a multi-community network, act as one type of interaction through which information between communities is communicated by the requirement that two players in a dimer hold a same strategy. (general)

  12. Association of atoms into universal dimers using an oscillating magnetic field. (United States)

    Langmack, Christian; Smith, D Hudson; Braaten, Eric


    In a system of ultracold atoms near a Feshbach resonance, pairs of atoms can be associated into universal dimers by an oscillating magnetic field with a frequency near that determined by the dimer binding energy. We present a simple expression for the transition rate that takes into account many-body effects through a transition matrix element of the contact. In a thermal gas, the width of the peak in the transition rate as a function of the frequency is determined by the temperature. In a dilute Bose-Einstein condensate of atoms, the width is determined by the inelastic scattering rates of a dimer with zero-energy atoms. Near an atom-dimer resonance, there is a dramatic increase in the width from inelastic atom-dimer scattering and from atom-atom-dimer recombination. The recombination contribution provides a signature for universal tetramers that are Efimov states consisting of two atoms and a dimer.

  13. Controlled Patterning of Plasmonic Dimers by Using an Ultrathin Nanoporous Alumina Membrane as a Shadow Mask. (United States)

    Hao, Qi; Huang, Hao; Fan, Xingce; Yin, Yin; Wang, Jiawei; Li, Wan; Qiu, Teng; Ma, Libo; Chu, Paul K; Schmidt, Oliver G


    We report on design and fabrication of patterned plasmonic dimer arrays by using an ultrathin anodic aluminum oxide (AAO) membrane as a shadow mask. This strategy allows for controllable fabrication of plasmonic dimers where the location, size, and orientation of each particle in the dimer pairs can be independently tuned. Particularly, plasmonic dimers with ultrasmall nanogaps down to the sub-10 nm scale as well as a large dimer density up to 1.0 × 10 10 cm -2 are fabricated over a centimeter-sized area. The plasmonic dimers exhibit significant surface-enhanced Raman scattering (SERS) enhancement with a polarization-dependent behavior, which is well interpreted by finite-difference time-domain (FDTD) simulations. Our results reveal a facile approach for controllable fabrication of large-area dimer arrays, which is of fundamental interest for plasmon-based applications in surface-enhanced spectroscopy, biochemical sensing, and optoelectronics.


    Energy Technology Data Exchange (ETDEWEB)

    Woods, Paul M.; Viti, Serena [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Slater, Ben; Raza, Zamaan; Brown, Wendy A.; Burke, Daren J., E-mail: [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom)


    Glycolaldehyde, the simplest monosaccharide sugar, has recently been detected in low- and high-mass star-forming cores. Following our previous investigation into glycolaldehyde formation, we now consider a further mechanism for the formation of glycolaldehyde that involves the dimerization of the formyl radical, HCO. Quantum mechanical investigation of the HCO dimerization process upon an ice surface is predicted to be barrierless and therefore fast. In an astrophysical context, we show that this mechanism can be very efficient in star-forming cores. It is limited by the availability of the formyl radical, but models suggest that only very small amounts of CO are required to be converted to HCO to meet the observational constraints.


    International Nuclear Information System (INIS)

    Woods, Paul M.; Viti, Serena; Slater, Ben; Raza, Zamaan; Brown, Wendy A.; Burke, Daren J.


    Glycolaldehyde, the simplest monosaccharide sugar, has recently been detected in low- and high-mass star-forming cores. Following our previous investigation into glycolaldehyde formation, we now consider a further mechanism for the formation of glycolaldehyde that involves the dimerization of the formyl radical, HCO. Quantum mechanical investigation of the HCO dimerization process upon an ice surface is predicted to be barrierless and therefore fast. In an astrophysical context, we show that this mechanism can be very efficient in star-forming cores. It is limited by the availability of the formyl radical, but models suggest that only very small amounts of CO are required to be converted to HCO to meet the observational constraints

  16. Acylphenols and dimeric acylphenols from Myristica maxima Warb. (United States)

    Othman, Muhamad Aqmal; Sivasothy, Yasodha; Looi, Chung Yeng; Ablat, Abdulwali; Mohamad, Jamaludin; Litaudon, Marc; Awang, Khalijah


    Giganteone E (1), a new dimeric acylphenol was isolated as a minor constituent from the bark of Myristica maxima Warb. The structure of 1 was established on the basis of 1D and 2D NMR techniques and LCMS-IT-TOF analysis. Malabaricones A-C (2-4), giganteones A and C (5 and 6), maingayones A and B (7 and 8), maingayic acid B (9) and β-sitosteryl oleate (10) were also characterized in this plant for the first time. Compound 10 was identified for the first time in the Myristicaceae. Compounds 2 and 5 were active against human prostate cancer cell-lines, thus making this the first report on the prostate cancer inhibiting potential of acylphenols and dimeric acylphenols. Compounds 1, 4, 5, 7 and 8 exhibited potent DPPH free radical scavenging activity. This is the first report on their free radical scavenging capacity. Copyright © 2016. Published by Elsevier B.V.

  17. Cytotoxic bibenzyl dimers from the stems of Dendrobium fimbriatum Hook. (United States)

    Xu, Feng-Qing; Xu, Fang-Cheng; Hou, Bo; Fan, Wei-Wei; Zi, Cheng-Ting; Li, Yan; Dong, Fa-Wu; Liu, Yu-Qing; Sheng, Jun; Zuo, Zhi-Li; Hu, Jiang-Miao


    The bioassay-guided chemical investigation of the stems of Dendrobium fimbriatum Hook led to the isolation of seven first reported bibenzyl dimers with a linkage of a methylene moiety, fimbriadimerbibenzyls A-G (1-7), together with a new dihydrophenanthrene derivative (S)-2,4,5,9-tetrahydroxy-9,10-dihydrophenanthrene (8) and thirteen known compounds (9-21). The structure of the new compound was established by spectroscopic analysis. Biological evaluation of bibenzyl derivatives against five human cell lines indicated that seven of those compounds exhibited broad-spectrum and cytotoxic activities with IC50 values ranging from 2.2 to 21.2 μM. Those rare bibenzyl dimers exhibited cytotoxic activities in vitro and the cytotoxicity decreased as the number of oxygen-containing groups in the structure decreases. Copyright © 2014 Elsevier Ltd. All rights reserved.

  18. Solution structure of the dimeric cytoplasmic domain of syndecan-4

    DEFF Research Database (Denmark)

    Shin, J; Lee, W; Lee, D


    The syndecans, transmembrane proteoglycans which are involved in the organization of cytoskeleton and/or actin microfilaments, have important roles as cell surface receptors during cell-cell and/or cell-matrix interactions. Since previous studies indicate that the function of the syndecan-4...... between peptides at physiological pH. Commensurately, the NMR structures demonstrate that syndecan-4L is a compact intertwined dimer with a symmetric clamp shape in the central variable V region with a root-mean-square deviation between backbone atom coordinates of 0.95 A for residues Leu(186)-Ala(195...... in the center of the dimeric twist similar to our previously reported 4V structure. The overall topology of the central variable region within the 4L structure is very similar to that of 4V complexed with the phosphatidylinositol 4,5-bisphosphate; however, the intersubunit interaction mode is affected...

  19. Antagonizing STAT3 dimerization with a rhodium(III) complex. (United States)

    Ma, Dik-Lung; Liu, Li-Juan; Leung, Ka-Ho; Chen, Yen-Ting; Zhong, Hai-Jing; Chan, Daniel Shiu-Hin; Wang, Hui-Min David; Leung, Chung-Hang


    Kinetically inert metal complexes have arisen as promising alternatives to existing platinum and ruthenium chemotherapeutics. Reported herein, to our knowledge, is the first example of a substitutionally inert, Group 9 organometallic compound as a direct inhibitor of signal transducer and activator of transcription 3 (STAT3) dimerization. From a series of cyclometalated rhodium(III) and iridium(III) complexes, a rhodium(III) complex emerged as a potent inhibitor of STAT3 that targeted the SH2 domain and inhibited STAT3 phosphorylation and dimerization. Significantly, the complex exhibited potent anti-tumor activities in an in vivo mouse xenograft model of melanoma. This study demonstrates that rhodium complexes may be developed as effective STAT3 inhibitors with potent anti-tumor activity. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Stability of gold atoms and dimers adsorbed on graphene

    International Nuclear Information System (INIS)

    Varns, R; Strange, P


    We report density functional theory (DFT) calculations for gold atoms and dimers on the surface of graphene. The calculations were performed using the plane wave pseudopotential method. Calculations were performed for a variety of geometries, and both the graphene surface and gold atoms were allowed to fully relax. In agreement with experiment, our results show that the gold-gold interaction is considerably stronger than the gold-graphene interaction, implying that uniform coverage could not be attained. The minimum energy configuration for a single gold atom is found to be directly above a carbon atom, while for the dimer it is perpendicular to the surface and directly above a carbon-carbon bond. Our results are consistent with previous similar calculations

  1. Glycine transporter dimers: evidence for occurrence in the plasma membrane

    DEFF Research Database (Denmark)

    Bartholomäus, Ingo; Milan-Lobo, Laura; Nicke, Annette


    membrane based on hydrodynamic and native gel electrophoretic studies. Here, we used cysteine substitution and oxidative cross-linking to show that of GlyT1 and GlyT2 also form dimeric complexes within the plasma membrane. GlyT oligomerization at the cell surface was confirmed for both GlyT1 and GlyT2......Different Na(+)/Cl(-)-dependent neurotransmitter transporters of the SLC6a family have been shown to form dimers or oligomers in both intracellular compartments and at the cell surface. In contrast, the glycine transporters (GlyTs) GlyT1 and -2 have been reported to exist as monomers in the plasma...

  2. Data on dimer formation between importin α subtypes

    Directory of Open Access Journals (Sweden)

    Yoichi Miyamoto


    Full Text Available This article describes data related to the research article titled “Functional characterization of importin α8 as a classical nuclear localization signal receptor” [1]. A GST pull-down assay showed that both importin α1 and α8, which are classical nuclear localization signal (cNLS receptors, can form a dimer with importin α6, α7, or α8. Importin α8 has higher dimer-forming ability than importin α1. In addition, our data show that either importin α1 or importin α8 can form a heterodimer with importin α3, which exists in a preformed complex with cNLS substrates such as the conventional SV40TNLS or the p53 protein, resulting in the release of the cNLS substrates from importin α3.

  3. Uptake properties of Ni2+ by nCaO.Al2O3.2SiO2 (n=1-4) prepared from solid-state reaction of kaolinite and calcite. (United States)

    Jha, Vinay Kumar; Kameshima, Yoshikazu; Nakajima, Akira; Okada, Kiyoshi; MacKenzie, Kenneth J D


    A series of nCaO.Al2O3.2SiO2 samples (n=1-4) were prepared by solid-state reaction of mechanochemically treated mixtures of kaolinite and calcite fired at 600-1000 degrees C for 24 h. All the samples were X-ray amorphous after firing at 600-800 degrees C but had crystallized by 900 degrees C. The main crystalline phases were anorthite (n=1), gehlenite (n=2 and 3) and larnite (n=4). The uptake of Ni2+ by nCaO.Al2O3.2SiO2 samples fired at 800 and 900 degrees C was investigated at room temperature using solutions with initial Ni2+ concentrations of 0.1-50 mmol/l. Amorphous samples (fired at 800 degrees C) showed a higher Ni2+ uptake capacity than crystalline samples (fired at 900 degrees C). Ni2+ uptake was found to increase with increasing of CaO content. Amorphous 4CaO.Al2O3.2SiO2 showed the highest Ni2+ uptake capacity (about 9 mmol/g). The Ni2+ uptake abilities of the present samples are higher than those of other materials reported in the literature. Since the sorbed Ni2+/released Ca2+ ratios of these samples are close to unity, ion replacement of Ni2+ for Ca2+ is thought to be the principal mechanism of Ni2+ uptake by the present samples.

  4. Photomonomerization of pyrimidine dimers by indoles and proteins

    Energy Technology Data Exchange (ETDEWEB)

    Chen, J.; Huang, C.W.; Hinman, L.; Gordon, M.P.; Deranleau, D.A.


    Model systems for the study of photoreactivation have been developed that utilize a variety of indole derivatives. These systems can split uracil cis-syn cyclobutadipyrimidine, either free or in RNA, when irradiated at wavelengths absorbed only by the indole moiety. The ability of indole compounds to split dimers is closely related to their electronic properties. Those of high electron-donor capacity such as indole, 3-methylindole, indole-3-acetic acid, 5-hydroxytryptophan and tryptophan are good photosensitizers, with efficacy in that order. Indoles with electron-withdrawing substituents such as indole-3-carboxylic acid, indole-3-aldehyde and oxindole are inactive in the monomerization reaction. These findings support the proposed mechanism that the photosensitized monomerization occurs as a result of electron transfer from the excited indole molecules to the pyrimidine bases. Proteins containing fully exposed tryptophan residues (chicken egg white lysozyme and bovine diisopropylphosphoryltrypsin) also cause the splitting of the /sup 14/C-labeled dimers under the same conditions. In the case of lysozyme the quantum yield of monomerization is similar to that of free tryptophan. Much of the monomerization ability of lysozyme was lost after the solvent-available tryptophan had been oxidized by treatment with N-bromosuccinimide. Bovine pancreatic ribonuclease A, a protein devoid of tryptophan, failed to exhibit photosensitized monomerization of uracil dimers. The biological implication of these reactions involving a protein with an exposed tryptophan residue is discussed. Although indoles are able to split the dimers in RNA, they fail to photoreactivate uv-damaged TMV-RNA. Indole-3-acetic acid, 3-methylindole and 5-hydroxytryptophan rapidly inactive viral RNA when irradiated at 313 nm, possibly because of side reactions.

  5. A new hydroxychavicol dimer from the roots of Piper betle. (United States)

    Lin, Chwan-Fwu; Hwang, Tsong-Long; Chien, Chun-Chien; Tu, Huei-Yu; Lay, Horng-Liang


    A new hydroxychavicol dimer, 2-(g'-hydroxychavicol)-hydroxychavicol (1), was isolated from the roots of Piper betle Linn. along with five known compounds, hydroxychavicol (2), aristololactam A II (3), aristololactam B II (4), piperolactam A (5) and cepharadione A (6). The structures of these isolated compounds were elucidated by spectroscopic methods. Compounds 1 and 2 exhibited inhibitory effects on the generation of superoxide anion and the release of elastase by human neutrophils.

  6. A New Hydroxychavicol Dimer from the Roots of Piper betle

    Directory of Open Access Journals (Sweden)

    Huei-Yu Tu


    Full Text Available A new hydroxychavicol dimer, 2-(g'-hydroxychavicol-hydroxychavicol (1, was isolated from the roots of Piper betle Linn. along with five known compounds, hydroxychavicol (2, aristololactam A II (3, aristololactam B II (4, piperolactam A (5 and cepharadione A (6. The structures of these isolated compounds were elucidated by spectroscopic methods. Compounds 1 and 2 exhibited inhibitory effects on the generation of superoxide anion and the release of elastase by human neutrophils.

  7. Synthesis and anti-inflammatory activity of phenylbutenoid dimer analogs

    International Nuclear Information System (INIS)

    Kim, Sung Soo; Fang, Yuan Ying; Park, Hae Eil


    Several phenylbutenoid dimer (PBD) analogs were synthesized and evaluated for their inhibitory activities against nitric oxide (NO) production and TNF-α release. The PBD analogs were synthesized via Diels–Alder and subsequent Schlosser reactions as key steps. Among the tested compounds, two analogs (8c, 8f) exhibited much stronger inhibitory activity against LPS-stimulated NO production and TNF-α release in RAW 264.7 cells than that of wogonin

  8. Formation and Dimerization of NO2 A General Chemistry Experiment (United States)

    Hennis, April D.; Highberger, C. Scott; Schreiner, Serge


    We have developed a general chemistry experiment which illustrates Gay-Lussac's law of combining volumes. Students are able to determine the partial pressures and equilibrium constant for the formation and dimerization of NO2. The experiment can be carried out in about 45 minutes with students working in groups of two. The experiment readily provides students with data that can be manipulated with a common spreadsheet.

  9. A new dimeric anthraquinone from endophytic Talaromyces sp. YE3016. (United States)

    Xie, Xiao-Song; Fang, Xiao-Wei; Huang, Rong; Zhang, Shou-Peng; Wei, Hong-Xia; Wu, Shao-Hua


    A new unsymmetrical dimeric anthraquinone, 3-demethyl-3-(2-hydroxypropyl)-skyrin (1) was isolated from the solid-state fermentation extract of an endophytic fungal strain Talaromyces sp. YE 3016, together with five known compounds, skyrin (2), oxyskyrin (3), emodin (4), 1,3,6-trihydroxy-8-methyl-anthraquinone (5) and ergosterol (6). The structure of the new compound was elucidated on the basis of spectroscopic analysis. Compounds 1-3 exhibited moderate cytotoxic activities against MCF-7 cell line.

  10. Dimeric spectra analysis in Microsoft Excel: a comparative study. (United States)

    Gilani, A Ghanadzadeh; Moghadam, M; Zakerhamidi, M S


    The purpose of this work is to introduce the reader to an Add-in implementation, Decom. This implementation provides the whole processing requirements for analysis of dimeric spectra. General linear and nonlinear decomposition algorithms were integrated as an Excel Add-in for easy installation and usage. In this work, the results of several samples investigations were compared to those obtained by Datan. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

  11. Theory and simulations of adhesion receptor dimerization on membrane surfaces. (United States)

    Wu, Yinghao; Honig, Barry; Ben-Shaul, Avinoam


    The equilibrium constants of trans and cis dimerization of membrane bound (2D) and freely moving (3D) adhesion receptors are expressed and compared using elementary statistical-thermodynamics. Both processes are mediated by the binding of extracellular subdomains whose range of motion in the 2D environment is reduced upon dimerization, defining a thin reaction shell where dimer formation and dissociation take place. We show that the ratio between the 2D and 3D equilibrium constants can be expressed as a product of individual factors describing, respectively, the spatial ranges of motions of the adhesive domains, and their rotational freedom within the reaction shell. The results predicted by the theory are compared to those obtained from a novel, to our knowledge, dynamical simulations methodology, whereby pairs of receptors perform realistic translational, internal, and rotational motions in 2D and 3D. We use cadherins as our model system. The theory and simulations explain how the strength of cis and trans interactions of adhesive receptors are affected both by their presence in the constrained intermembrane space and by the 2D environment of membrane surfaces. Our work provides fundamental insights as to the mechanism of lateral clustering of adhesion receptors after cell-cell contact and, more generally, to the formation of lateral microclusters of proteins on cell surfaces. Copyright © 2013 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  12. On the photophysics and photochemistry of the water dimer

    Energy Technology Data Exchange (ETDEWEB)

    Segarra-Marti, Javier; Merchan, Manuela [Instituto de Ciencia Molecular, Universitat de Valencia, P.O. Box 22085, 46071 Valencia (Spain); Roca-Sanjuan, Daniel; Lindh, Roland [Department of Chemistry - Angstroem, Theoretical Chemistry Program, Uppsala University, Box 518, 75120 Uppsala (Sweden)


    The photochemistry of the water dimer irradiated by UV light is studied by means of the complete active space perturbation theory//complete active space self-consistent field (CASPT2//CASSCF) method and accurate computational approaches like as minimum energy paths. Both electronic structure computations and ab initio molecular dynamics simulations are carried out. The results obtained show small shifts relative to a single water molecule on the vertical excitation energies of the dimer due to the hydrogen bond placed between the water donor (W{sub D}) and the water acceptor (W{sub A}). A red-shift and a blue-shift are predicted for the W{sub D} and W{sub A}, respectively, supporting previous theoretical and experimental results. The photoinduced chemistry of the water dimer is described as a process occurring between two single water molecules in which the effect of the hydrogen bond plays a minor role. Thus, the photoinduced decay routes correspond to two photodissociation processes, one for each water molecule. The proposed mechanism for the decay channels of the lowest-lying excited states of the system is established as the photochemical production of a hydrogen-bonded H{sub 2}O Horizontal-Ellipsis HO species plus a hydrogen H atom.

  13. Structures of closed and open conformations of dimeric human ATM (United States)

    Baretić, Domagoj; Pollard, Hannah K.; Fisher, David I.; Johnson, Christopher M.; Santhanam, Balaji; Truman, Caroline M.; Kouba, Tomas; Fersht, Alan R.; Phillips, Christopher; Williams, Roger L.


    ATM (ataxia-telangiectasia mutated) is a phosphatidylinositol 3-kinase–related protein kinase (PIKK) best known for its role in DNA damage response. ATM also functions in oxidative stress response, insulin signaling, and neurogenesis. Our electron cryomicroscopy (cryo-EM) suggests that human ATM is in a dynamic equilibrium between closed and open dimers. In the closed state, the PIKK regulatory domain blocks the peptide substrate–binding site, suggesting that this conformation may represent an inactive or basally active enzyme. The active site is held in this closed conformation by interaction with a long helical hairpin in the TRD3 (tetratricopeptide repeats domain 3) domain of the symmetry-related molecule. The open dimer has two protomers with only a limited contact interface, and it lacks the intermolecular interactions that block the peptide-binding site in the closed dimer. This suggests that the open conformation may be more active. The ATM structure shows the detailed topology of the regulator-interacting N-terminal helical solenoid. The ATM conformational dynamics shown by the structures represent an important step in understanding the enzyme regulation. PMID:28508083

  14. Dimerization effect of sucrose octasulfate on rat FGF1

    International Nuclear Information System (INIS)

    Kulahin, N.; Kiselyov, V.; Kochoyan, A.; Kristensen, O.; Kastrup, Jette S.; Berezin, V.; Bock, E.; Gajhede, M.


    The work describes the sucrose octasulfate-mediated dimerization of rat FGF1 by gel-filtration experiments and crystal structure determination. Fibroblast growth factors (FGFs) constitute a family of at least 23 structurally related heparin-binding proteins that are involved in regulation of cell growth, survival, differentiation and migration. Sucrose octasulfate (SOS), a chemical analogue of heparin, has been demonstrated to activate FGF signalling pathways. The structure of rat FGF1 crystallized in the presence of SOS has been determined at 2.2 Å resolution. SOS-mediated dimerization of FGF1 was observed, which was further supported by gel-filtration experiments. The major contributors to the sulfate-binding sites in rat FGF1 are Lys113, Lys118, Arg122 and Lys128. An arginine at position 116 is a consensus residue in mammalian FGF molecules; however, it is a serine in rat FGF1. This difference may be important for SOS-mediated FGF1 dimerization in rat

  15. Correlative SEM SERS for quantitative analysis of dimer nanoparticles. (United States)

    Timmermans, F J; Lenferink, A T M; van Wolferen, H A G M; Otto, C


    A Raman microscope integrated with a scanning electron microscope was used to investigate plasmonic structures by correlative SEM-SERS analysis. The integrated Raman-SEM microscope combines high-resolution electron microscopy information with SERS signal enhancement from selected nanostructures with adsorbed Raman reporter molecules. Correlative analysis is performed for dimers of two gold nanospheres. Dimers were selected on the basis of SEM images from multi aggregate samples. The effect of the orientation of the dimer with respect to the polarization state of the laser light and the effect of the particle gap size on the Raman signal intensity is observed. Additionally, calculations are performed to simulate the electric near field enhancement. These simulations are based on the morphologies observed by electron microscopy. In this way the experiments are compared with the enhancement factor calculated with near field simulations and are subsequently used to quantify the SERS enhancement factor. Large differences between experimentally observed and calculated enhancement factors are regularly detected, a phenomenon caused by nanoscale differences between the real and 'simplified' simulated structures. Quantitative SERS experiments reveal the structure induced enhancement factor, ranging from ∼200 to ∼20 000, averaged over the full nanostructure surface. The results demonstrate correlative Raman-SEM microscopy for the quantitative analysis of plasmonic particles and structures, thus enabling a new analytical method in the field of SERS and plasmonics.

  16. Neutral dipole-dipole dimers: A new field in science (United States)

    Kosower, Edward M.; Borz, Galina


    Dimer formation with dipole neutralization produces species such as low polarity water (LPW) compatible with hydrophobic surfaces (Phys. Chem. Chem. Phys. 2015, 17, 24895-24900) Dimerization and dipole neutralization occurs for N-methylacetamide on polyethylene, a behavior drastically different from its contortions in acetonitrile on AgBr:AgCl planar crystals (AgX) (ChemPhysChem 2014, 15, 3598-3607). The weak infrared absorption of the amide dimer on polyethylene is shown experimentally. Dimerization of palmitic acid is shown along with some of the many ramifications for intracellular systems. Polyoligomers of water are present on polyethylene surfaces. Some high resolution spectra of three of the polyoligomers of water are shown along with a mechanistic scheme for polyoligomer formation and dissolution. The structures of some of the oligomers are known from spectroscopic studies of water on AgX. The scope of the article begins with PE, generally accepted as hydrophobic. The IR of PE revealed not only that water was present but that it appeared in two forms, oligomers (O) and polyoligomers (PO). How did we recognize what they were? These species had been observed as especially strong "marker" peaks in the spectra1 of water placed on planar AgX, a platform developed by Katzir and his coworkers [6]. But there was a problem: the proximity to PE of oligomers with substantial (calculated) dipole moments and thus polarity, including cyclic hexamers of water (chair and boat forms), the cyclic pentamer, the books I and II, and the cyclic trimer [7a]. Another link was needed, a role perfectly fit by the already cited low polarity water (LPW). The choice was experimentally supported by the detection of low intensity absorption in the bending region.Some important generalities flow from these results. What other dimers might be present in the biological or chemical world? Palmitic acid dimer (PAD) would be a candidate for decreasing the polarity of the acid (PA). Another

  17. cis elements and trans-acting factors involved in dimer formation of murine leukemia virus RNA. (United States)

    Prats, A C; Roy, C; Wang, P A; Erard, M; Housset, V; Gabus, C; Paoletti, C; Darlix, J L


    The genetic material of all retroviruses examined so far consists of two identical RNA molecules joined at their 5' ends by the dimer linkage structure (DLS). Since the precise location of the DLS as well as the mechanism and role(s) of RNA dimerization remain unclear, we analyzed the dimerization process of Moloney murine leukemia virus (MoMuLV) genomic RNA. For this purpose we derived an in vitro model for RNA dimerization. By using this model, murine leukemia virus RNA was shown to form dimeric molecules. Deletion mutagenesis in the 620-nucleotide leader of MoMuLV RNA showed that the dimer promoting sequences are located within the encapsidation element Psi between positions 215 and 420. Furthermore, hybridization assays in which DNA oligomers were used to probe monomer and dimer forms of MoMuLV RNA indicated that the DLS probably maps between positions 280 and 330 from the RNA 5' end. Also, retroviral nucleocapsid protein was shown to catalyze dimerization of MoMuLV RNA and to be tightly bound to genomic dimer RNA in virions. These results suggest that MoMuLV RNA dimerization and encapsidation are probably controlled by the same cis element, Psi, and trans-acting factor, nucleocapsid protein, and thus might be linked during virion formation.

  18. Comparison of clinical probability-adjusted D-dimer and age-adjusted D-dimer interpretation to exclude venous thromboembolism. (United States)

    Takach Lapner, Sarah; Julian, Jim A; Linkins, Lori-Ann; Bates, Shannon; Kearon, Clive


    Two new strategies for interpreting D-dimer results have been proposed: i) using a progressively higher D-dimer threshold with increasing age (age-adjusted strategy) and ii) using a D-dimer threshold in patients with low clinical probability that is twice the threshold used in patients with moderate clinical probability (clinical probability-adjusted strategy). Our objective was to compare the diagnostic accuracy of age-adjusted and clinical probability-adjusted D-dimer interpretation in patients with a low or moderate clinical probability of venous thromboembolism (VTE). We performed a retrospective analysis of clinical data and blood samples from two prospective studies. We compared the negative predictive value (NPV) for VTE, and the proportion of patients with a negative D-dimer result, using two D-dimer interpretation strategies: the age-adjusted strategy, which uses a progressively higher D-dimer threshold with increasing age over 50 years (age in years × 10 µg/L FEU); and the clinical probability-adjusted strategy which uses a D-dimer threshold of 1000 µg/L FEU in patients with low clinical probability and 500 µg/L FEU in patients with moderate clinical probability. A total of 1649 outpatients with low or moderate clinical probability for a first suspected deep vein thrombosis or pulmonary embolism were included. The NPV of both the clinical probability-adjusted strategy (99.7 %) and the age-adjusted strategy (99.6 %) were similar. However, the proportion of patients with a negative result was greater with the clinical probability-adjusted strategy (56.1 % vs, 50.9 %; difference 5.2 %; 95 % CI 3.5 % to 6.8 %). These findings suggest that clinical probability-adjusted D-dimer interpretation is a better way of interpreting D-dimer results compared to age-adjusted interpretation.

  19. Arabidopsis thaliana Contains Both Ni2+ and Zn2+ Dependent Glyoxalase I Enzymes and Ectopic Expression of the Latter Contributes More towards Abiotic Stress Tolerance in E. coli.

    Directory of Open Access Journals (Sweden)

    Muskan Jain

    Full Text Available The glyoxalase pathway is ubiquitously found in all the organisms ranging from prokaryotes to eukaryotes. It acts as a major pathway for detoxification of methylglyoxal (MG, which deleteriously affects the biological system in stress conditions. The first important enzyme of this system is Glyoxalase I (GLYI. It is a metalloenzyme which requires divalent metal ions for its activity. This divalent metal ion can be either Zn2+ as found in most of eukaryotes or Ni2+ as seen in prokaryotes. In the present study, we have found three active GLYI enzymes (AtGLYI2, AtGLYI3 and AtGLYI6 belonging to different metal activation classes coexisting in Arabidopsis thaliana. These enzymes have been found to efficiently complement the GLYI yeast mutants. These three enzymes have been characterized in terms of their activity, metal dependency, kinetic parameters and their role in conferring tolerance to multiple abiotic stresses in E. coli and yeast. AtGLYI2 was found to be Zn2+ dependent whereas AtGLYI3 and AtGLYI6 were Ni2+ dependent. Enzyme activity of Zn2+ dependent enzyme, AtGLYI2, was observed to be exceptionally high (~250-670 fold as compared to Ni2+ dependent enzymes, AtGLYI3 and AtGLYI6. The activity of these GLYI enzymes correlated well to their role in stress tolerance. Heterologous expression of these enzymes in E. coli led to better tolerance against various stress conditions. This is the first report of a higher eukaryotic species having multiple active GLYI enzymes belonging to different metal activation classes.

  20. Self-assembly of a [Ni8] carbonate cube incorporating four μ4-carbonato linkers through fixation of atmospheric CO2 by ligated [Ni2] complexes. (United States)

    Ghosh, Aloke Kumar; Pait, Moumita; Shatruk, Michael; Bertolasi, Valerio; Ray, Debashis


    The communication reports the synthesis, characterization, and magnetic behavior of a novel μ4-carbonato supported and imidazole capped ligated nickel cage [Ni8(μ-H2bpmp)4(μ4-CO3)4(ImH)8](NO3)4·2H2O (1) through self-assembly of ligand bound ferromagnetic Ni2 building blocks. Structural analysis indicates newer geometrical features for the coordination cage formation and dominant interdimer antiferromagnetic coupling resulting in a diamagnetic ground state.

  1. A new family of Ni4 and Ni6 aggregates from the self-assembly of [Ni2] building units: role of carboxylate and carbonate bridges. (United States)

    Pait, Moumita; Bauzá, Antonio; Frontera, Antonio; Colacio, Enrique; Ray, Debashis


    Carboxylato (R = (t)Bu and Et) and carbonato bridges have been utilized for nickel(II)-based aggregates [Ni4(μ-H2L)2(μ3-OH)2(μ1,3-O2CBu(t))2](NO3)2·H2O·2DMF (1·H2O·2DMF), Ni4(μ-(hy)HL)2(μ3-OMe)2(μ1,1-N3)2(μ1,3-O2CEt)2]·4H2O (2·4H2O), and Ni6(μ4-L)(μ3-L)2(μ6-CO3)(H2O)8](ClO4)·9H2O (3·9H2O). Building blocks [Ni2(μ-H2L)](3+), [Ni2(μ-(hy)HL)](3+), and [Ni2(μ-L)](+) originating from [Ni2(μ-H2L)](3+) have been trapped in these complexes. The complexes have been characterized by X-ray crystallography, magnetic measurements, and density functional theory (DFT) analysis. In 1, the magnetic interactions are transmitted through the μ3-phenoxido/μ3-hydroxido/syn-syn-(t)BuCO2(-), μ3-phenoxido/μ3- hydroxido, and double μ3-phenoxido/double μ3-hydroxido bridges with J = +11.4 cm(-1), J1 = -2.1 cm(-1), and J2 = -2.8 cm(-1), respectively. In 2, the interactions are ferromagnetic, with J1 = +27.5 cm(-1), J2 = +20.62 cm(-1), and J3 = +1.52 cm(-1) describing the magnetic couplings through the μ-phenoxidoo/μ3-methoxido, μ-azido/μ3-methoxido, and μ3-methoxido/μ3-methoxido exchange pathways, respectively. Complex 3 gives J1 = -3.30 cm(-1), J2 = +1.7 cm(-1), and J3 = -12.8 cm(-1) for exchange pathways mediated by μ-phenoxido/μ-carbonato, μ-alkoxido/μ-alkooxido/μ-syn-syn-carbonato, and the μ-phenoxido/μ-carbonato, respectively. Interestingly, 1 and 3 below 20 K and 35 K, respectively, show an abrupt increase of the χMT product to reach a magnetic-field-dependent maximum, which is associated with a slightly frequency-dependent out-of-phase alternating-current peak. DFT calculations have also been performed on 1-3 to explain the exchange interaction mechanisms and to support the magnitude and sign of the magnetic coupling constants between the Ni(II) ions.

  2. Effects of magnetic order on the superconducting length scales and critical fields in single crystal ErNi2B2C

    DEFF Research Database (Denmark)

    Gammel, P.L.; Barber, B.P.; Ramirez, A.P.


    The flux line form factor in small angle neutron scattering and transport data determines the superconducting length scares and critical fields in single crystal ErNi2B2C. For H parallel to c, the coherence length xi increases and the penetration depth lambda decreases when crossing T-N = 6.0 K......, the Neel transition. The critical fields show corresponding anomalies near T-N. For H perpendicular to c, the fourfold modulation of the upper critical field H-c2 is strongly temperature dependent, changing sign near T-N, and can be modeled using the anisotropy of the sublattice magnetization....

  3. Anchor of Ni2+ on the Agmatine Sulfate-Modified Electrodes for the Determination of H2O2 in Food (United States)

    Yan, Yuhua; Zhang, Zhonghui; Xiao, Mingshu; Zhou, Hualan


    A method was developed to conveniently and rapidly determine hydrogen peroxide (H2O2) in food. The glassy carbon electrode (GCE) modified with agmatine sulfate (AS) easily anchoring nickel ion was attached to AS with polyamine structure. As a result, more Ni2+ was obtained and transformed to Ni(OH)2/NiOOH on the AS-GCE, which caused the electrode to own much better electrocatalytic performance on H2O2. Based on these, the content of H2O2 in thin sheet of bean curd sample was detected with standard addition method, by which good results were obtained.

  4. Structure, magnetic and thermo-mechanic properties of Ni2.14Mn0.81Fe0.05Ga Heusler alloy

    International Nuclear Information System (INIS)

    Borisenko, I.D.; Koledov, V.V.; Khovajlo, V.V.; Khudaverdyan, T.O.; Shavrov, V.G.; Grechishkin, R.M.; Krasnoperov, E.P.; Li, Ya.; Tszyan, Ch.


    The influence of a strong magnetic field, single-axis pressure and intensive ultrasound on the process of structural (martensitic) transition on polycrystals of ferromagnetic alloy Ni 2.14 Mn 0.81 Fe 0.05 Ga with shape memory was studied experimentally. It is shown that magnetic field up to 8 T shifts without essential distortions the temperature hysteresis loop of martensitic transition to the range of higher temperatures, single-axis pressure blurs the martensitic transition, expanding the temperature hysteresis loop, while ultrasonic vibration may result in contraction of the hysteresis loop [ru

  5. Synthesis, spectroscopic studies and antimicrobial activity of chelates 2-(acetyloxy)-benzoic acid with transition metals (CR+3, MN+2, NI+2 AND CU+2)

    International Nuclear Information System (INIS)

    Khan, B.; Mateen, B.; Ahmed, F.; Ahmed, F.


    2-(acetyloxy)-Benzoic acid chelates with Cr+3, Mn+2, Ni+2 and Cu+2 were synthesized and characterized by the melting point, solubility, Fourier Transform Infrared (FT-IR) Spectroscopy, Atomic Absorption Spectroscopy (AAS), X-Ray Diffraction (XRD) method and evaluated by antimicrobial activity. The functional group present in the chelates was determined by Fourier Transform Infrared Spectroscopy, by X-Ray Diffraction analysis crystal data of chelates, their inter-atomic and inter-planer spacing was also determined. The amount of metal in the chelates was estimated by Atomic Absorption Spectroscopy and their Antimicrobial Activity was studied against Pseudomonas aeruginosa, Escherisha coli and Staphylococcus aureus. (author)

  6. Designing new lithium-excess cathode materials from percolation theory: nanohighways in Li(x)Ni(2-4x/3)Sb(x/3)O2. (United States)

    Twu, Nancy; Li, Xin; Urban, Alexander; Balasubramanian, Mahalingam; Lee, Jinhyuk; Liu, Lei; Ceder, Gerbrand


    Increasing lithium content is shown to be a successful strategy for designing new cathode materials. In layered Li(x)Ni(2-4x/3)Sb(x/3)O2 (x = 1.00-1.15), lithium excess improves both discharge capacity and capacity retention at 1C. Structural studies reveal a complex nanostructure pattern of Li-Sb and Ni-Sb ordering where the interface between these domains forms the correct local configuration for good lithium mobility. The <1 nm Li-Sb stripe domains and their interfaces thereby effectively act as nanohighways for lithium diffusion.

  7. Synthesis and Characterization of Hollow Magnetic Alloy (GdNi2, Co5Gd Nanospheres Coated with Gd2O3

    Directory of Open Access Journals (Sweden)

    Wang Li


    Full Text Available Uniform magnetic hollow nanospheres (GdNi2, Co5Gd coated with Gd2O3 have been successfully prepared on a large scale via a urea-based homogeneous precipitation method using silica (SiO2 spheres as sacrificed templates, followed by subsequent heat treatment. Nitrogen sorption measurements and scanning electron microscope reveal that these hollow-structured magnetic nanospheres have the mesoporous shells that are composed of a large amount of uniform nanoparticles. After reduction treatment, these nanoparticles exhibit superparamagnetism that might have potential applications in medicine. Furthermore, the developed synthesis route may provide an important guidance for the preparation of other multifunctional hollow spherical materials.

  8. Crystal structure of the martensite phase in the ferromagnetic shape memory compound Ni2MnGa studied by electron diffraction

    International Nuclear Information System (INIS)

    Fukuda, Takashi; Kushida, Hiroaki; Todai, Mitsuharu; Kakeshita, Tomoyuki; Mori, Hirotaro


    The electron diffraction patterns of Ni 2 MnGa show six satellites at ±q M , ±2q M and ±3q M , with q M = 0.427(5) g 22 -bar 0 between fundamental reflections in the martensite phase, and two satellites at ±q I , with q I = 0.340(5) g 22 -bar 0 in the intermediate phase, meaning that these phases have incommensurate structures. In addition, the diffraction pattern of the intermediate phase continuously changes to that of the parent phase via the X-phase, suggesting the existence of a multicritical phenomenon.

  9. Factors associated with D-dimer levels in HIV-infected individuals

    DEFF Research Database (Denmark)

    Borges, Alvaro H; O'Connor, Jemma L; Phillips, Andrew N


    BACKGROUND: Higher plasma D-dimer levels are strong predictors of mortality in HIV+ individuals. The factors associated with D-dimer levels during HIV infection, however, remain poorly understood. METHODS: In this cross-sectional study, participants in three randomized controlled trials...... with measured D-dimer levels were included (N = 9,848). Factors associated with D-dimer were identified by linear regression. Covariates investigated were: age, gender, race, body mass index, nadir and baseline CD4+ count, plasma HIV RNA levels, markers of inflammation (C-reactive protein [CRP], interleukin-6...... viruses, was positively correlated with D-dimer. Other factors independently associated with higher D-dimer levels were black race, higher plasma HIV RNA levels, being off ART at baseline, and increased levels of CRP, IL-6 and cystatin C. In contrast, higher baseline CD4+ counts and higher high...

  10. Photoreactivation of pyrimidine dimers in the DNA of normal and xeroderma pigmentosum cells

    International Nuclear Information System (INIS)

    Sutherland, B.M.; Oliver, R.; Fuselier, C.O.; Sutherland, J.C.


    Photoproducts formed in the DNA of human cells irradiated with ultraviolet light (uv) were identified as cyclobutyl pyrimidine dimers by their chromatographic mobility, reversibility to monomers upon short wavelength uv irradiation, and comparison of the kinetics of this monomerization with that of authentic cis--syn thymine--thymine dimers prepared by irradiation of thymine in ice. The level of cellular photoreactivation of these dimers reflects the level of photoreactivating enzyme measured in cell extracts. Action spectra for cellular dimer photoreactivation in the xeroderma pigmentosum line XP12BE agree in range (300 nm to at least 577 nm) and maximum (near 400 nm) with that for photoreactivation by purified human photoreactivating enzyme. Normal human cells can also photoreactivate dimers in their DNA. The action spectrum for the cellular monomerization of dimers is similar to that for photoreactivation by the photoreactivating enzyme in extracts of normal human fibroblasts

  11. Dimerization of 3He in 3He-4He mixture films

    International Nuclear Information System (INIS)

    Bashkin, E.


    3 He atoms dissolved in superfluid 4 He may form dimers ( 3 He) 2 in two-dimensional geometries. Dimer formation is studied in films of dilute 3 He- 4 He mixture. After designing a schematic 3 He- 3 He interaction potential, the dimer binding energy is calculated for various substrates. It is shown that 3 He impurity states localized near the substrate give rise to the highest magnitudes of the binding energy. (author). 32 refs., 6 figs.,; 1 tab

  12. Species A rotavirus NSP3 acquires its translation inhibitory function prior to stable dimer formation.

    Directory of Open Access Journals (Sweden)

    Hugo I Contreras-Treviño

    Full Text Available Species A rotavirus non-structural protein 3 (NSP3 is a translational regulator that inhibits or, under some conditions, enhances host cell translation. NSP3 binds to the translation initiation factor eIF4G1 and evicts poly-(A binding protein (PABP from eIF4G1, thus inhibiting translation of polyadenylated mRNAs, presumably by disrupting the effect of PABP bound to their 3'-ends. NSP3 has a long coiled-coil region involved in dimerization that includes a chaperone Hsp90-binding domain (HS90BD. We aimed to study the role in NSP3 dimerization of a segment of the coiled-coil region adjoining the HS90BD. We used a vaccinia virus system to express NSP3 with point mutations in conserved amino acids in the coiled-coil region and determined the effects of these mutations on translation by metabolic labeling of proteins as well as on accumulation of stable NSP3 dimers by non-dissociating Western blot, a method that separates stable NSP3 dimers from the monomer/dimerization intermediate forms of the protein. Four of five mutations reduced the total yield of NSP3 and the formation of stable dimers (W170A, K171E, R173E and R187E:K191E, whereas one mutation had the opposite effects (Y192A. Treatment with the proteasome inhibitor MG132 revealed that stable NSP3 dimers and monomers/dimerization intermediates are susceptible to proteasome degradation. Surprisingly, mutants severely impaired in the formation of stable dimers were still able to inhibit host cell translation, suggesting that NSP3 dimerization intermediates are functional. Our results demonstrate that rotavirus NSP3 acquires its function prior to stable dimer formation and remain as a proteasome target throughout dimerization.

  13. Electron-nuclear corellations for photoinduced dynamics in molecular dimers (United States)

    Kilin, Dmitri S.; Pereversev, Yuryi V.; Prezhdo, Oleg V.


    Ultrafast photoinduced dynamics of electronic excitation in molecular dimers is drastically affected by dynamic reorganization of of inter- and intra- molecular nuclear configuration modelled by quantized nuclear degree of freedom [1]. The dynamics of the electronic population and nuclear coherence is analyzed with help of both numerical solution of the chain of coupled differential equations for mean coordinate, population inversion, electronic-vibrational correlation etc.[2] and by propagating the Gaussian wavepackets in relevant adiabatic potentials. Intriguing results were obtained in the approximation of small energy difference and small change of nuclear equilibrium configuration for excited electronic states. In the limiting case of resonance between electronic states energy difference and frequency of the nuclear mode these results have been justified by comparison to exactly solvable Jaynes-Cummings model. It has been found that the photoinduced processes in dimer are arranged according to their time scales:(i) fast scale of nuclear motion,(ii) intermediate scale of dynamical redistribution of electronic population between excited states as well as growth and dynamics of electronic -nuclear correlation,(iii) slow scale of electronic population approaching to the quasiequilibrium distribution, decay of electronic-nuclear correlation, and diminishing the amplitude of mean coordinate oscillations, accompanied by essential growth of the nuclear coordinate dispersion associated with the overall nuclear wavepacket width. Demonstrated quantum-relaxational features of photoinduced vibronic dinamical processess in molecular dimers are obtained by simple method, applicable to large biological systems with many degrees of freedom. [1] J. A. Cina, D. S. Kilin, T. S. Humble, J. Chem. Phys. (2003) in press. [2] O. V. Prezhdo, J. Chem. Phys. 117, 2995 (2002).

  14. Transport properties of a ladder with two random dimer chains

    International Nuclear Information System (INIS)

    Hu Dong-Sheng; Zhu Chen-Ping; Zhang Yong-Mei


    We investigate the transport properties of a ladder with two random dimer (RD) chains. It is found that there are two extended states in the ladder with identical RD chains and a critical state regarded as an extended state in the ladder with pairing RD chains. Such a critical state is caused by the chiral symmetry. The ladder with identical RD chains can be decoupled into two isolated RD chains and the ladder with pairing RD chains can not. The analytic expressions of the extended states are presented for the ladder with identical RD chains. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  15. Laccase-mediated dimerization of the flavonolignan silybin

    Czech Academy of Sciences Publication Activity Database

    Gažák, Radek; Sedmera, Petr; Marzorati, M.; Riva, S.; Křen, Vladimír


    Roč. 50, 2-4 (2008), s. 87-92 ISSN 1381-1177 R&D Projects: GA AV ČR KJB400200701; GA MŠk OC D25.001; GA MŠk(CZ) LC06010; GA MŠk OC 170; GA MŠk ME 922 Grant - others:CZ(CZ) Bilateral Czech-Italian inter-academic projec Institutional research plan: CEZ:AV0Z50200510 Keywords : silybin * silymarin * dimer formation Subject RIV: EE - Microbiology, Virology Impact factor: 2.015, year: 2008

  16. The (6-4) Dimeric Lesion as a DNA Photosensitizer


    Vendrell Criado, Victoria; Rodríguez Muñiz, Gemma María; Lhiaubet ., Virginie Lyria; Cuquerella Alabort, Maria Consuelo; Miranda Alonso, Miguel Ángel


    [EN] Based on our previous investigations into the photophysical properties of the 5-methyl-2-pyrimidone (Pyo) chromophore, we now extend our studies to the photobehavior of the dimeric (6-4) thymine photoproducts (6-4 PP) to evaluate their capability to act as instrinsic DNA photosensitizers. The lesion presents significant absorption in the UVB/UVA region, weak fluorescence emission, a singlet-excited-state energy of approximately 351 kJ mol(-1), and a triplet-excited-state energy of 297 kJ...

  17. Revealing the Dimeric Crystal and Solution Structure of β-Lactoglobulin at pH 4 and Its pH and Salt Dependent Monomer–Dimer Equilibrium

    DEFF Research Database (Denmark)

    Khan, Sanaullah; Ipsen, Richard; Almdal, Kristoffer


    The dimeric structure of bovine β-lactoglobulin A (BLGA) at pH 4.0 was solved to 2.0 Å resolution. Fitting the BLGA pH 4.0 structure to SAXS data at low ionic strength (goodness of fit R-factor = 3.6%) verified the dimeric state in solution. Analysis of the monomer–dimer equilibrium at varying pH...... and ionic strength by SAXS and scattering modeling showed that BLGA is dimeric at pH 3.0 and 4.0, shifting toward a monomer at pH 2.2, 2.6, and 7.0 yielding monomer/dimer ratios of 80/20%, 50/50%, and 25/75%, respectively. BLGA remained a dimer at pH 3.0 and 4.0 in 50–150 mM NaCl, whereas the electrostatic...... shielding raised the dimer content at pH 2.2, 2.6, and 7.0, i.e., below and above the pI. Overall, the findings provide new insights into the molecular characteristics of BLGA relevant for dairy product formulations and for various biotechnological and pharmaceutical applications....

  18. Dimer and String Formation during Low Temperature Silicon Deposition on Si(100)

    DEFF Research Database (Denmark)

    Smith, A. P.; Jonsson, Hannes


    We present theoretical results based on density functional theory and kinetic Monte Carlo simulations of silicon deposition and address observations made in recently reported low temperature scanning tunneling microscopy studies. A mechanism is presented which explains dimer formation on top...... of the substrate's dimer rows at 160 K and up to room temperature, while between-row dimers and longer strings of adatoms (''diluted dimer rows'') form at higher temperature. A crossover occurs at around room temperature between two different mechanisms for adatom diffusion in our model....

  19. Radiation-induced tetramer-to-dimer transition of Escherichia coli lactose repressor

    International Nuclear Information System (INIS)

    Goffinont, S.; Davidkova, M.; Spotheim-Maurizot, M.


    The wild type lactose repressor of Escherichia coli is a tetrameric protein formed by two identical dimers. They are associated via a C-terminal 4-helix bundle (called tetramerization domain) whose stability is ensured by the interaction of leucine zipper motifs. Upon in vitro γ-irradiation the repressor losses its ability to bind the operator DNA sequence due to damage of its DNA-binding domains. Using an engineered dimeric repressor for comparison, we show here that irradiation induces also the change of repressor oligomerisation state from tetramer to dimer. The splitting of the tetramer into dimers can result from the oxidation of the leucine residues of the tetramerization domain.

  20. Solid-phase synthesis of 2{sup '}-O-methoxyethyl oligonucleotides using dimeric phosphoramidate blocks

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Gi Weon; Kang, Yong Han [Dept. of Applied Chemistry, Hanyang University, Ansan (Korea, Republic of)


    This research focused on the method of using dimeric phosphoramidite blocks to synthesize oligonucleotides for development as oligonucleotide drugs. A 16-mer oligonucleotide with the randomly selected sequence of C*C*T*C*G*C *T*C*T*C*G*C*C* C*G*C was synthesized using CC, GC, and TC dimers, a combination of monomers and dimers, or only monomers as building blocks. Using dimer blocks in this synthetic method provided a significant decrease in critical impurities that had similar properties to the main product, which was confirmed by LC-MS and HPLC analysis.

  1. Dimerization of a flocculent protein from Moringa oleifera: experimental evidence and in silico interpretation. (United States)

    Pavankumar, Asalapuram R; Kayathri, Rajarathinam; Murugan, Natarajan A; Zhang, Qiong; Srivastava, Vaibhav; Okoli, Chuka; Bulone, Vincent; Rajarao, Gunaratna K; Ågren, Hans


    Many proteins exist in dimeric and other oligomeric forms to gain stability and functional advantages. In this study, the dimerization property of a coagulant protein (MO2.1) from Moringa oleifera seeds was addressed through laboratory experiments, protein-protein docking studies and binding free energy calculations. The structure of MO2.1 was predicted by homology modelling, while binding free energy and residues-distance profile analyses provided insight into the energetics and structural factors for dimer formation. Since the coagulation activities of the monomeric and dimeric forms of MO2.1 were comparable, it was concluded that oligomerization does not affect the biological activity of the protein.

  2. Synthesis of Ni3Ta, Ni2Ta and NiTa by high-energy ball milling and subsequent heat treatment

    International Nuclear Information System (INIS)

    Benites, H.S.N.; Silva, B.P da; Ramos, A.S.; Silva, A.A.A.P.; Coelho, G.C.; Lima, B.B. de


    The tantalum has relevance for the development of multicomponent Ni-based superalloys which are hardened by solid solution and precipitation mechanisms. Master alloys are normally used in the production step in order to produce refractory metals and alloys. The present work reports on the synthesis of Ni_3Ta, Ni_2Ta and NiTa by high-energy ball milling and subsequent heat treatment. The elemental Ni-25Ta, Ni-33Ta and Ni-50Ta (at.-%) powder mixtures were ball milled under Ar atmosphere using stainless steel balls and vials, 300 rpm and a ball-to-powder weight ratio of 10:1. Following, the as-milled samples were uniaxially compacted and heat-treated at 1100 deg C for 4h under Ar atmosphere. The characterization of as-milled and heat-treated samples was conducted by means of X-ray diffraction, scanning electron microscopy, and energy dispersive spectrometry. A large amount of Ni_3Ta, Ni_2Ta and NiTa was formed in the mechanically alloyed heat-treated Ni-25Ta, Ni-33Ta and Ni-50Ta alloys. (author)

  3. A visible-light-driven photocatalytic activity of vanadate garnet AgCa2Ni2V3O12 nanoparticles

    International Nuclear Information System (INIS)

    Lu, Yuting; Chen, Luyang; Li, Yuze; Huang, Yanlin; Cheng, Han; Seo, Hyo Jin


    A visible-light-driven photocatalyst of nanosized vanadate garnet AgCa 2 Ni 2 V 3 O 12 was prepared by a modified Pechini method. The nanoparticles were characterized with the measurements such as X-ray powder diffraction (XRD) and structural refinements, scanning electron microscope (SEM), and UV–visible (UV–Vis) absorption spectrum. The sample has an efficient absorption in the UV–Vis light region with a narrow band-gap energy of 2.16 eV and an indirect allowed electronic transition. Besides, the photocatalysis of AgCa 2 Ni 2 V 3 O 12 nanoparticles was evaluated by photo-degradation of methylene blue under visible-light irradiation, which shows excellent photocatalytic activity. The effective photocatalytic activity was discussed on the base of the garnet crystal structure such as the activated optical centers of Ni–O octahedron and V–O tetrahedral, highly distorted Ag–O dodecahedra, and long V–V distance in the lattices

  4. Synthesis and application of a new carboxylated cellulose derivative. Part I: Removal of Co(2+), Cu(2+) and Ni(2+) from monocomponent spiked aqueous solution. (United States)

    Teodoro, Filipe Simões; Ramos, Stela Nhandeyara do Carmo; Elias, Megg Madonyk Cota; Mageste, Aparecida Barbosa; Ferreira, Gabriel Max Dias; da Silva, Luis Henrique Mendes; Gil, Laurent Frédéric; Gurgel, Leandro Vinícius Alves


    A new carboxylated cellulose derivative (CTA) was prepared from the esterification of cellulose with 1,2,4-Benzenetricarboxylic anhydride. CTA was characterized by percent weight gain (pwg), amount of carboxylic acid groups (nCOOH), elemental analysis, FTIR, TGA, solid-state (13)C NMR, X-ray diffraction (DRX), specific surface area, pore size distribution, SEM and EDX. The best CTA synthesis condition yielded a pwg and nCOOH of 94.5% and 6.81mmolg(-1), respectively. CTA was used as an adsorbent material to remove Co(2+), Cu(2+) and Ni(2+) from monocomponent spiked aqueous solution. Adsorption studies were developed as a function of the solution pH, contact time and initial adsorbate concentration. Langmuir model better fitted the experimental adsorption data and the maximum adsorption capacities estimated by this model were 0.749, 1.487 and 1.001mmolg(-1) for Co(2+), Cu(2+) and Ni(2+), respectively. The adsorption mechanism was investigated by using isothermal titration calorimetry. The values of ΔadsH° were in the range from 5.36 to 8.09kJmol(-1), suggesting that the mechanism controlling the phenomenon is physisorption. Desorption and re-adsorption studies were also performed. Desorption and re-adsorption efficiencies were closer to 100%, allowing the recovery of both metal ions and CTA adsorbent. Copyright © 2016 Elsevier Inc. All rights reserved.

  5. Bonding and magnetic response properties of several toroid structures. Insights of the role of Ni2S2 as a building block from relativistic density functional theory calculations. (United States)

    Muñoz-Castro, Alvaro


    Relativistic density functional calculations were carried out on several nickel toroid mercaptides of the general formula [Ni(μ-SR)(2)](n), with the aim to characterize and analyze their stability and magnetic response properties, in order to gain more insights into their stabilization and size-dependent behavior. The Ni-ligand interaction has been studied by means projected density of states and energy decomposition analysis, which denotes its stabilizing character. The graphical representation of the response to an external magnetic field is applied for the very first time taking into account the spin-orbit term. This map allows one to clearly characterize the magnetic behavior inside and in the closeness of the toroid structure showing the prescence of paratropic ring currents inside the Ni(n) ring, and by contrast, diatropic currents confined in each Ni(2)S(2) motif denoting an aromatic behavior (in terms of magnetic criteria). The calculated data suggests that the Ni(2)S(2) moiety can be regarded as a stable constructing block, which can afford several toroid structures of different nuclearities in agreement with that reported in the experimental literature. In addition, the effects of the relativistic treatment over the magnetic response properties on these lighter compounds are denoted by comparing nonrelativistic, scalar relativistic, and scalar plus spin-orbit relativistic treatments, showing their acting, although nonpronunced, role.

  6. Correlation between phonon anomaly along [211] and the Fermi surface nesting features with associated electron-phonon interactions in Ni2FeGa: A first principles study

    International Nuclear Information System (INIS)

    Chabungbam, Satyananda; Sahariah, Munima B.


    First principles calculation reaffirms the presence of phonon anomaly along [211] direction in Ni 2 FeGa shape memory alloy supporting the experimental findings of J. Q. Li et al. Fermi surface scans have been performed in both austenite and martensite phase to see the possible Fermi nesting features in this alloy. The magnitude of observed Fermi surface nesting vectors in (211) plane exactly match the phonon anomaly wavevectors along [211] direction. Electron-phonon calculation in the austenite phase shows that there is significant electron-phonon coupling in this alloy which might arise out of the lattice coupling between lower acoustic modes and higher optical modes combined with the observed strong Fermi nesting features in the system. - Highlights: • Transverse acoustic (TA 2 ) modes show anomaly along [211] direction in Ni 2 FeGa. • The phonon anomaly wavevector has been correlated with the Fermi nesting vectors. • Electron-phonon coupling calculation shows significant coupling in this system. • Max. el-ph coupling occurs in transition frequencies from acoustic to optical modes

  7. Raman and Mid-IR Spectral Analysis of the Atacamite-Structure Hydroxyl/Deuteroxyl Nickel Chlorides Ni2(OH/D)3Cl

    Institute of Scientific and Technical Information of China (English)

    LIU Xiao-Dong; Hagihala Masato; ZHENG Xu-Guang; MENG Dong-Doug; GUO Qi-Xin


    @@ Vibrational spectra(Raman 4000-95cm-1 and mid-IR 4000-400cm-1) of the atacamite-structure Ni2(OH)3Cl,including a rarely reported kind of asymmetric trimetric hydrogen bond, as a member of the geometrically frustrated material series and its deuteride Ni2(OD)3Cl are, to the best of our knowledge, reported for the first time and analyzed at room temperature.Through a comparative study of four spectra according to their crystal structural parameters, we assign OH stretching modes v(OH) in a functional group region(3700-3400 cm-1) and their deformation modes δ(NiOH/D) in the correlation peak region(900-600 cm-1)with the corresponding mode frequency ratios ωv(OD)/ωv(OH)≈73% and ωδ(NiOD)/ωδ(NiOH)≈75%, and further self-consistently suggest NiO and Ni-Cl related modes in the fingerprint region(500-200cm-1 and 200-Ocm-1, respectively) by use of the unified six-ligand NiO5Cl and NiO4Cl2 frames.This report may contribute to the spectral analysis of other hydroxyl transition-metal halides and to the understanding of the fundamental physics of their exotic magnetic geometrical frustration property from the spectral changes around the corresponding low transition temperatures.

  8. Characterization on the Microstructure Evolution and Toughness of TIG Weld Metal of 25Cr2Ni2MoV Steel after Post Weld Heat Treatment

    Directory of Open Access Journals (Sweden)

    Xia Liu


    Full Text Available The microstructure and toughness of tungsten inert gas (TIG backing weld parts in low-pressure steam turbine welded rotors contribute significantly to the total toughness of the weld metal. In this study, the microstructure evolution and toughness of TIG weld metal of 25Cr2Ni2MoV steel low-pressure steam turbine welded rotor under different post-weld heat treatment (PWHT conditions are investigated. The fractography and microstructure of weld metal after PWHT are characterized by optical microscope, SEM, and TEM, respectively. The Charpy impact test is carried out to evaluate the toughness of the weld. The optical microscope and SEM results indicate that the as-welded sample is composed of granular bainite, acicular ferrite and blocky martensite/austenite (M-A constituent. After PWHT at 580 °C, the blocky M-A decomposes into ferrite and carbides. Both the number and size of precipitated carbides increase with holding time. The impact test results show that the toughness decreases dramatically after PWHT and further decreases with holding time at 580 °C. The precipitated carbides are identified as M23C6 carbides by TEM, which leads to the dramatic decrease in the toughness of TIG weld metal of 25Cr2Ni2MoV steel.

  9. Removal of Heavy Metals Pb2+, Cu2+, Zn2+, Cd2+, Ni2+, Co2+ and Fe3+ from Aqueous Solutions by using Xanthium Pensylvanicum

    Directory of Open Access Journals (Sweden)



    Full Text Available The hazardous ill effects of heavy metals on the environment and public health is a matter of serious concern. Biosorption is emerging as a sustainable effective technology. Heavy metals in water resources are one of the most important environmental problems of countries. The intensification of industrial activity and environmental stress greatly contributes to the significant rise of heavy metal pollution in water resources making threats on terrestrial and aquatic life. The toxicity of metal pollution is slow and interminable, as these metal ions are non bio-degradable. The adsorption capacity of Xanthium Pensylvanicum towards metal ions such as Pb2+, Cu2+, Zn2+, Cd2+, Ni2+, Co2+ and Fe3+, was studied. The adsorption capacity was performed by batch experiments as a function of process parameters (such as sorption time and pH. Experimental results showed that the removal percentages increasing of metal ions at pH=4, initial concentration of metal ions 10 mg/L, and after 90 min of shaking was: Zn2+ < Cd2+ < Cu2+ < Pb2+ < Ni2+ < Fe3+ < Co2+.

  10. Toxic metals (Ni2+, Pb2+, Hg2+) binding affinity of dissolved organic matter (DOM) derived from different ages municipal landfill leachate (United States)

    Rikta, S. Y.; Tareq, Shafi M.; Uddin, M. Khabir


    Solid waste production is rapidly increasing in Bangladesh and landfill leachate is the consequence of the decomposition of this waste. These leachates contain heavy metals and significant amount of dissolved organic matter (DOM). DOM is known to have considerable role in heavy metals speciation. Hence, it is important to characterize DOM/leachate and evaluate toxic metals binding affinity of DOM. The objectives of this study were to characterize the DOM in landfill leachate through physico-chemical and optical analyses and to investigate the toxic metals (Ni2+, Pb2+ and Hg2+) binding affinity of three different ages (fresh sample L-1, young sample L-2 and mature sample L-3) DOM samples. Results suggested that leachate is a potential pollutant which contained very high organic pollutant load. Conditional stability constant (Log K) and percentages of fluorophores that correspond to metal binding (% f) values indicated that young DOM sample (L-2) had the highest binding affinity to all the three metals ions. In general, DOM samples showed the following order affinity to the metal ions; Ni2+ binding affinity: L-2 > L-3 > L-1, Pb2+ binding affinity: L-2 > L-3 > L-1 and Hg2+ binding affinity: L-2 > L-1 > L-3.

  11. Characterization of a metal resistant Pseudomonas sp. isolated from uranium mine for its potential in heavy metal (Ni2+, Co2+, Cu2+, and Cd2+) sequestration. (United States)

    Choudhary, Sangeeta; Sar, Pinaki


    Heavy metal sequestration by a multimetal resistant Pseudomonas strain isolated from a uranium mine was characterized for its potential application in metal bioremediation. 16S rRNA gene analysis revealed phylogenetic relatedness of this isolate to Pseudomonas fluorescens. Metal uptake by this bacterium was monophasic, fast saturating, concentration and pH dependent with maximum loading of 1048 nmol Ni(2+) followed by 845 nmol Co(2+), 828 nmol Cu(2+) and 700 nmol Cd(2+)mg(-1) dry wt. Preferential metal deposition in cell envelope was confirmed by TEM and cell fractionation. FTIR spectroscopy and EDX analysis revealed a major role of carboxyl and phosphoryl groups along with a possible ion exchange mechanism in cation binding. Binary system demonstrated selective metal binding affinity in the order of Cu(2+)>Ni(2+)>Co(2+)>Cd(2+). A comparison with similar metal uptake reports considering live bacteria strongly indicated the superiority of this strain in metal sequestration, which could be useful for developing efficient metal removal system.

  12. Magnetic and superconducting competition within the Hubbard dimer. Exact solution

    International Nuclear Information System (INIS)

    Matlak, M.; Slomska, T.; Grabiec, B.


    We express the Hubbard dimer Hamiltonian H d =Σ 16 α=1 E α vertical stroke E α right angle left angle E α vertical stroke in the second quantization with the use of the Hubbard and spin operators. We consider the case of positive and negative U. We decompose the resulting Hamiltonian into several parts collecting all the terms belonging to the same energy level. Such a decomposition visualizes explicitly all intrinsic interactions competing together and deeply hidden in the original form of the dimer Hamiltonian. Among them are competitive ferromagnetic and antiferromagnetic interactions. There are also hopping terms present which describe Cooper pairs hopping between sites 1 and 2 with positive and negative coupling constants (similar as in Kulik-Pedan, Penson-Kolb models). We show that the competition between intrinsic interactions strongly depends on the model parameters and the averaged occupation number of electrons n element of [0, 4] resulting in different regimes of the model (as e.g. t-J model regime, etc.). (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  13. Dimerization deficiency of enigmatic retinitis pigmentosa-linked rhodopsin mutants (United States)

    Ploier, Birgit; Caro, Lydia N.; Morizumi, Takefumi; Pandey, Kalpana; Pearring, Jillian N.; Goren, Michael A.; Finnemann, Silvia C.; Graumann, Johannes; Arshavsky, Vadim Y.; Dittman, Jeremy S.; Ernst, Oliver P.; Menon, Anant K.


    Retinitis pigmentosa (RP) is a blinding disease often associated with mutations in rhodopsin, a light-sensing G protein-coupled receptor and phospholipid scramblase. Most RP-associated mutations affect rhodopsin's activity or transport to disc membranes. Intriguingly, some mutations produce apparently normal rhodopsins that nevertheless cause disease. Here we show that three such enigmatic mutations--F45L, V209M and F220C--yield fully functional visual pigments that bind the 11-cis retinal chromophore, activate the G protein transducin, traffic to the light-sensitive photoreceptor compartment and scramble phospholipids. However, tests of scramblase activity show that unlike wild-type rhodopsin that functionally reconstitutes into liposomes as dimers or multimers, F45L, V209M and F220C rhodopsins behave as monomers. This result was confirmed in pull-down experiments. Our data suggest that the photoreceptor pathology associated with expression of these enigmatic RP-associated pigments arises from their unexpected inability to dimerize via transmembrane helices 1 and 5.

  14. Pyrimidine dimers block simian virus 40 replication forks

    International Nuclear Information System (INIS)

    Berger, C.A.; Edenberg, H.J.


    UV light produces lesions, predominantly pyrimidine dimers, which inhibit DNA replication in mammalian cells. The mechanism of inhibition is controversial: is synthesis of a daughter strand halted at a lesion while the replication fork moves on and reinitiates downstream, or is fork progression itself blocked for some time at the site of a lesion? We directly addressed this question by using electron microscopy to examine the distances of replication forks from the origin in unirradiated and UV-irradiated simian virus 40 chromosomes. If UV lesions block replication fork progression, the forks should be asymmetrically located in a large fraction of the irradiated molecules; if replication forks move rapidly past lesions, the forks should be symmetrically located. A large fraction of the simian virus 40 replication forks in irradiated molecules were asymmetrically located, demonstrating that UV lesions present at the frequency of pyrimidine dimers block replication forks. As a mechanism for this fork blockage, we propose that polymerization of the leading strand makes a significant contribution to the energetics of fork movement, so any lesion in the template for the leading strand which blocks polymerization should also block fork movement

  15. Structures of DNA containing psoralen crosslink and thymine dimer

    International Nuclear Information System (INIS)

    Kim, S.H.; Pearlman, D.A.; Holbrook, S.R.; Pirkle, D.


    UV irradiation by itself or in conjunction with other chemicals can cause covalent damages to DNA in living cells. To overcome the detrimental effect of DNA damage, cells developed a repair mechanism by which damaged DNA is repaired. In the absence of such repair, cell malfunction or cell death can occur. Two most studied radiation-induced DNA damage are thymine dimer formation by UV irradiation and psoralen crosslink by combination of psoralens and UV: In the former, two adjacent thymine bases on a strand of DNA are fused by forming cyclobutane ring, and in the latter, one pyrimidine on one DNA strand is crosslinked to another pyrimidine on the other strand via a psoralen. The authors' objective is to deduce the structure of DNA segment which contains a psoralen crosslink or a thymine dimer using the combination of results of X-ray crystallographic studies, molecular model building, and energy minimization. These structural features may be important for understanding the biological effects of such damages and for the recognition by the repair enzymes

  16. How Does Thymine DNA Survive Ultrafast Dimerization Damage?

    Directory of Open Access Journals (Sweden)

    Hongjuan Wang


    Full Text Available The photodimerization reaction between the two adjacent thymine bases within a single strand has been the subject of numerous studies due to its potential to induce DNA mutagenesis and possible tumorigenesis in human skin cells. It is well established that the cycloaddition photoreaction takes place on a picosecond time scale along barrierless or low barrier singlet/triplet pathways. However, the observed dimerization quantum yield in different thymine multimer is considerable lower than might be expected. A reasonable explanation is required to understand why thymine in DNA is able to survive ultrafast dimerization damage. In this work, accurate quantum calculations based on the combined CASPT2//CASSCF/AMBER method were conducted to map the excited state relaxation pathways of the thymine monomer in aqueous solution and of the thymine oligomer in DNA. A monomer-like decay pathway, induced by the twisting of the methyl group, is found to provide a bypass channel to ensure the photostability of thymine in single-stranded oligomers. This fast relaxation path is regulated by the conical intersection between the bright SCT(1ππ* state with the intra-base charge transfer character and the ground state to remove the excess excitation energy, thereby achieving the ground-state recovery with high efficiency.

  17. A multistep single-crystal-to-single-crystal bromodiacetylene dimerization (United States)

    Hoheisel, Tobias N.; Schrettl, Stephen; Marty, Roman; Todorova, Tanya K.; Corminboeuf, Clémence; Sienkiewicz, Andrzej; Scopelliti, Rosario; Schweizer, W. Bernd; Frauenrath, Holger


    Packing constraints and precise placement of functional groups are the reason that organic molecules in the crystalline state often display unusual physical or chemical properties not observed in solution. Here we report a single-crystal-to-single-crystal dimerization of a bromodiacetylene that involves unusually large atom displacements as well as the cleavage and formation of several bonds. Density functional theory computations support a mechanism in which the dimerization is initiated by a [2 + 1] photocycloaddition favoured by the nature of carbon-carbon short contacts in the crystal structure. The reaction proceeded up to the theoretical degree of conversion without loss of crystallinity, and it was also performed on a preparative scale with good yield. Moreover, it represents the first synthetic pathway to (E)-1,2-dibromo-1,2-diethynylethenes, which could serve as synthetic intermediates for the preparation of molecular carbon scaffolds. Our findings both extend the scope of single-crystal-to-single-crystal reactions and highlight their potential as a synthetic tool for complex transformations.

  18. Dimerization of a Viral SET Protein Endows its Function

    Energy Technology Data Exchange (ETDEWEB)

    H Wei; M Zhou


    Histone modifications are regarded as the most indispensible phenomena in epigenetics. Of these modifications, lysine methylation is of the greatest complexity and importance as site- and state-specific lysine methylation exerts a plethora of effects on chromatin structure and gene transcription. Notably, paramecium bursaria chlorella viruses encode a conserved SET domain methyltransferase, termed vSET, that functions to suppress host transcription by methylating histone H3 at lysine 27 (H3K27), a mark for eukaryotic gene silencing. Unlike mammalian lysine methyltransferases (KMTs), vSET functions only as a dimer, but the underlying mechanism has remained elusive. In this study, we demonstrate that dimeric vSET operates with negative cooperativity between the two active sites and engages in H3K27 methylation one site at a time. New atomic structures of vSET in the free form and a ternary complex with S-adenosyl homocysteine and a histone H3 peptide and biochemical analyses reveal the molecular origin for the negative cooperativity and explain the substrate specificity of H3K27 methyltransferases. Our study suggests a 'walking' mechanism, by which vSET acts all by itself to globally methylate host H3K27, which is accomplished by the mammalian EZH2 KMT only in the context of the Polycomb repressive complex.

  19. Monomer-dimer problem on random planar honeycomb lattice

    Energy Technology Data Exchange (ETDEWEB)

    Ren, Haizhen [School of Mathematical Sciences, Xiamen University, Xiamen 361005, Fujian (China); Department of Mathematics, Qinghai Normal University, Xining 810008, Qinghai (China); Zhang, Fuji; Qian, Jianguo, E-mail: [School of Mathematical Sciences, Xiamen University, Xiamen 361005, Fujian (China)


    We consider the monomer-dimer (MD) problem on a random planar honeycomb lattice model, namely, the random multiple chain. This is a lattice system with non-periodic boundary condition, whose generating process is inspired by the growth of single walled zigzag carbon nanotubes. By applying algebraic and combinatorial techniques we establish a calculating expression of the MD partition function for bipartite graphs, which corresponds to the permanent of a matrix. Further, by using the transfer matrix argument we show that the computing problem of the permanent of high order matrix can be converted into some lower order matrices for this family of lattices, based on which we derive an explicit recurrence formula for evaluating the MD partition function of multiple chains and random multiple chains. Finally, we analyze the expectation of the number of monomer-dimer arrangements on a random multiple chain and the asymptotic behavior of the annealed MD entropy when the multiple chain becomes infinite in width and length, respectively.

  20. The (6-4) Dimeric Lesion as a DNA Photosensitizer. (United States)

    Vendrell-Criado, Victoria; Rodríguez-Muñiz, Gemma M; Lhiaubet-Vallet, Virginie; Cuquerella, M Consuelo; Miranda, Miguel A


    Based on our previous investigations into the photophysical properties of the 5-methyl-2-pyrimidone (Pyo) chromophore, we now extend our studies to the photobehavior of the dimeric (6-4) thymine photoproducts (6-4 PP) to evaluate their capability to act as instrinsic DNA photosensitizers. The lesion presents significant absorption in the UVB/UVA region, weak fluorescence emission, a singlet-excited-state energy of approximately 351 kJ mol(-1) , and a triplet-excited-state energy of 297 kJ mol(-1) . Its triplet transient absorption has a maximum at 420-440 nm, a lifetime of around 7 μs, and a high formation quantum yield, ΦISC =0.86. This species is efficiently quenched by thymidine. Its DNA photosensitizing properties are demonstrated by a series of experiments run on a pBR322 plasmid. The lesion photoinduces both single-strand breaks and the formation of cyclobutane thymine dimers. Altogether, these results show that, the substitution of the pyrimidone ring at C4 by a 5-hydroxy-5,6-dihydrothymine does not cancel out the photosensitization properties of the chromophore. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Biocompatible Amphiphilic Hydrogel-Solid Dimer Particles as Colloidal Surfactants. (United States)

    Chen, Dong; Amstad, Esther; Zhao, Chun-Xia; Cai, Liheng; Fan, Jing; Chen, Qiushui; Hai, Mingtan; Koehler, Stephan; Zhang, Huidan; Liang, Fuxin; Yang, Zhenzhong; Weitz, David A


    Emulsions of two immiscible liquids can slowly coalesce over time when stabilized by surfactant molecules. Pickering emulsions stabilized by colloidal particles can be much more stable. Here, we fabricate biocompatible amphiphilic dimer particles using a hydrogel, a strongly hydrophilic material, and achieve large contrast in the wetting properties of the two bulbs, resulting in enhanced stabilization of emulsions. We generate monodisperse single emulsions of alginate and shellac solution in oil using a flow-focusing microfluidics device. Shellac precipitates from water and forms a solid bulb at the periphery of the droplet when the emulsion is exposed to acid. Molecular interactions result in amphiphilic dimer particles that consist of two joined bulbs: one hydrogel bulb of alginate in water and the other hydrophobic bulb of shellac. Alginate in the hydrogel compartment can be cross-linked using calcium cations to obtain stable particles. Analogous to surfactant molecules at the interface, the resultant amphiphilic particles stand at the water/oil interface with the hydrogel bulb submerged in water and the hydrophobic bulb in oil and are thus able to stabilize both water-in-oil and oil-in-water emulsions, making these amphiphilic hydrogel-solid particles ideal colloidal surfactants for various applications.

  2. Proteolysis of truncated hemolysin A yields a stable dimerization interface

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Walter R.P.; Bhattacharyya, Basudeb; Grilley, Daniel P.; Weaver, Todd M. (Wabash); (UW)


    Wild-type and variant forms of HpmA265 (truncated hemolysin A) fromProteus mirabilisreveal a right-handed, parallel β-helix capped and flanked by segments of antiparallel β-strands. The low-salt crystal structures form a dimeric structureviathe implementation of on-edge main-chain hydrogen bonds donated by residues 243–263 of adjacent monomers. Surprisingly, in the high-salt structures of two variants, Y134A and Q125A-Y134A, a new dimeric interface is formedviamain-chain hydrogen bonds donated by residues 203–215 of adjacent monomers, and a previously unobserved tetramer is formed. In addition, an eight-stranded antiparallel β-sheet is formed from the flap regions of crystallographically related monomers in the high-salt structures. This new interface is possible owing to additional proteolysis of these variants after Tyr240. The interface formed in the high-salt crystal forms of hemolysin A variants may mimic the on-edge β-strand positioning used in template-assisted hemolytic activity.

  3. D-dimer: a useful tool in gauging optimal duration of oral anticoagulant therapy?

    Directory of Open Access Journals (Sweden)

    M. Silingardi


    Full Text Available BACKGROUND AND AIM OF THE STUDY Optimal duration of oral anticoagulant therapy (OAT in idiopathic venous thromboembolism (VTE is unknown. Indefinite OAT carries an unacceptable risk of major bleeding and prospective studies have demonstrated that OAT is no longer protective after its withdrawal. How to identify the patients at risk for recurrence? D-dimer is a marker of thrombin activity. Early prospective studies showed that elevated D-dimer levels after anticoagulation had a highly predictive value for a recurrent episode. Does D-dimer assay have a role in gauging the appropriate duration of anticoagulant therapy? The PROLONG study tries to answer this question. METHOD D-dimer assay was performed one month after stopping anticoagulation. Patiens with normal D-dimer levels did not resume anticoagulation while patients with elevated D-dimer levels were randomized to discontinue or resume anticoagulation. Study end-points was the composite of recurrent VTE and major bleeding during an average follow-up of 1.4 years. RESULTS The rate of recurrence is significantly higher in patients with elevated D-dimer levels who discontinued anticoagulation. Resuming anticoagulation in this cohort of patients markedly reduces recurrent events without increasing major bleeding. DISCUSSION AND CONCLUSIONS PROLONG study is provocative, because D-dimer assay is simple, thus not requiring dedicated laboratory facilities. D-dimer test has otherwise high sensitivity but low specificity in VTE diagnosis. Aspecifically elevated D-dimer levels are available in the elderly and the majority of patients included in the study were > 65 years old, thus introducing a possible selection bias. Nonetheless the results of the study are useful for the clinician. Prolongation of vitamin K antagonists in patients with elevated D-dimer levels one month after discontinuation of OAT for a first unprovoked episode of VTE results in a favourable risk-benefit relationship. Probably this

  4. Electron transfer reactions induced by the triplet state of thiacarbocyanine dimers

    International Nuclear Information System (INIS)

    Chibisov, Alexander K.; Slavnova, Tatyana D.; Goerner, Helmut


    The photoinduced electron transfer between either cationic 5,5 ' -dichloro-3,3 ' ,9-triethylthiacarbocyanine (1) or a structurally similar anionic dye (2) and appropriate donors, e.g. ascorbic acid, and acceptors, e.g. methyl viologen, was studied by ns-laser photolysis. In aqueous solution the dyes in the ground state are present as an equilibrated mixture of dimers and monomers, whereas the triplet state is mainly populated from dimers. The triplet states of both dimers and monomers are quenched by electron donors or acceptors and the rate constant for quenching is generally 2-4 times higher for dimers than for monomers. The kinetics of triplet decay and radical formation and decay as a result of primary and secondary electron transfer were analyzed. While the one-electron reduced dimer decays due to back reactions, the one-electron oxidized dimer rapidly dissociates into the monomer and the monomeric dye radical. For the dimeric dye/donor/acceptor systems the primary photoinduced electron transfer occurs either from the donor or to the acceptor yielding the dimeric dye radicals. The one-electron reduced dimer can be efficiently oxidized by acceptors, e.g. the rate constant for reaction of the dimeric dye radical of 1 with methyl viologen (photoreductive pathway of sensitization) is 1.6x10 9 M -1 s -1 . The photooxidative pathway of sensitization is more complicated; after dissociation of the dimeric dye radical, the monomeric dye radical is reduced in a secondary electron transfer from ascorbic acid, e.g. with a rate constant of 1x10 9 M -1 s -1 for 2, yielding the monomer. On increasing the donor concentration the photooxidative pathway of sensitization is switched to a photoreductive one

  5. D-dimer as marker for microcirculatory failure: correlation with LOD and APACHE II scores. (United States)

    Angstwurm, Matthias W A; Reininger, Armin J; Spannagl, Michael


    The relevance of plasma d-dimer levels as marker for morbidity and organ dysfunction in severely ill patients is largely unknown. In a prospective study we determined d-dimer plasma levels of 800 unselected patients at admission to our intensive care unit. In 91% of the patients' samples d-dimer levels were elevated, in some patients up to several hundredfold as compared to normal values. The highest mean d-dimer values were present in the patient group with thromboembolic diseases, and particularly in non-survivors of pulmonary embolism. In patients with circulatory impairment (r=0.794) and in patients with infections (r=0.487) a statistically significant correlation was present between d-dimer levels and the APACHE II score (P<0.001). The logistic organ dysfunction score (LOD, P<0.001) correlated with d-dimer levels only in patients with circulatory impairment (r=0.474). On the contrary, patients without circulatory impairment demonstrated no correlation of d-dimer levels to the APACHE II or LOD score. Taking all patients together, no correlations of d-dimer levels with single organ failure or with indicators of infection could be detected. In conclusion, d-dimer plasma levels strongly correlated with the severity of the disease and organ dysfunction in patients with circulatory impairment or infections suggesting that elevated d-dimer levels may reflect the extent of microcirculatory failure. Thus, a therapeutic strategy to improve the microcirculation in such patients may be monitored using d-dimer plasma levels.

  6. Multiple regions of Harvey sarcoma virus RNA can dimerize in vitro. (United States)

    Feng, Y X; Fu, W; Winter, A J; Levin, J G; Rein, A


    Retroviruses contain a dimeric RNA consisting of two identical molecules of plus-strand genomic RNA. The structure of the linkage between the two monomers is not known, but they are believed to be joined near their 5' ends. Darlix and coworkers have reported that transcripts of retroviral RNA sequences can dimerize spontaneously in vitro (see, for example, E. Bieth, C. Gabus, and J. L. Darlix, Nucleic Acids Res. 18:119-127, 1990). As one approach to identification of sequences which might participate in the linkage, we have mapped sequences derived from the 5' 378 bases of Harvey sarcoma virus (HaSV) RNA which can dimerize in vitro. We found that at least three distinct regions, consisting of nucleotides 37 to 229, 205 to 272, and 271 to 378, can form these dimers. Two of these regions contain nucleotides 205 to 226; computer analysis suggests that this region can form a stem-loop with an inverted repeat in the loop. We propose that this hypothetical structure is involved in dimer formation by these two transcripts. We also compared the thermal stabilities of each of these dimers with that of HaSV viral RNA. Dimers of nucleotides 37 to 229 and 205 to 272 both exhibited melting temperatures near that of viral RNA, while dimers of nucleotides 271 to 378 are quite unstable. We also found that dimers of nucleotides 37 to 378 formed at 37 degrees C are less thermostable than dimers of the same RNA formed at 55 degrees C. It seems possible that bases from all of these regions participate in the dimer linkage present in viral RNA.

  7. Quantitative Experimental Determination of Primer-Dimer Formation Risk by Free-Solution Conjugate Electrophoresis (United States)

    Desmarais, Samantha M.; Leitner, Thomas; Barron, Annelise E.


    DNA barcodes are short, unique ssDNA primers that “mark” individual biomolecules. To gain better understanding of biophysical parameters constraining primer-dimer formation between primers that incorporate barcode sequences, we have developed a capillary electrophoresis method that utilizes drag-tag-DNA conjugates to quantify dimerization risk between primer-barcode pairs. Results obtained with this unique free-solution conjugate electrophoresis (FSCE) approach are useful as quantitatively precise input data to parameterize computation models of dimerization risk. A set of fluorescently labeled, model primer-barcode conjugates were designed with complementary regions of differing lengths to quantify heterodimerization as a function of temperature. Primer-dimer cases comprised two 30-mer primers, one of which was covalently conjugated to a lab-made, chemically synthesized poly-N-methoxyethylglycine drag-tag, which reduced electrophoretic mobility of ssDNA to distinguish it from ds primer-dimers. The drag-tags also provided a shift in mobility for the dsDNA species, which allowed us to quantitate primer-dimer formation. In the experimental studies, pairs of oligonucleotide primer-barcodes with fully or partially complementary sequences were annealed, and then separated by free-solution conjugate CE at different temperatures, to assess effects on primer-dimer formation. When less than 30 out of 30 basepairs were bonded, dimerization was inversely correlated to temperature. Dimerization occurred when more than 15 consecutive basepairs formed, yet non-consecutive basepairs did not create stable dimers even when 20 out of 30 possible basepairs bonded. The use of free-solution electrophoresis in combination with a peptoid drag-tag and different fluorophores enabled precise separation of short DNA fragments to establish a new mobility shift assay for detection of primer-dimer formation. PMID:22331820

  8. A Model for Dimerization of the SOX Group E Transcription Factor Family.

    Directory of Open Access Journals (Sweden)

    Sarah N Ramsook

    Full Text Available Group E members of the SOX transcription factor family include SOX8, SOX9, and SOX10. Preceding the high mobility group (HMG domain in each of these proteins is a thirty-eight amino acid region that supports the formation of dimers on promoters containing tandemly inverted sites. The purpose of this study was to obtain new structural insights into how the dimerization region functions with the HMG domain. From a mutagenic scan of the dimerization region, the most essential amino acids of the dimerization region were clustered on the hydrophobic face of a single, predicted amphipathic helix. Consistent with our hypothesis that the dimerization region directly contacts the HMG domain, a peptide corresponding to the dimerization region bound a preassembled HMG-DNA complex. Sequence conservation among Group E members served as a basis to identify two surface exposed amino acids in the HMG domain of SOX9 that were necessary for dimerization. These data were combined to make a molecular model that places the dimerization region of one SOX9 protein onto the HMG domain of another SOX9 protein situated at the opposing site of a tandem promoter. The model provides a detailed foundation for assessing the impact of mutations on SOX Group E transcription factors.

  9. Field-based scanning tunneling microscope manipulation of antimony dimers on Si(001)

    NARCIS (Netherlands)

    Rogge, S.; Timmerman, R.H.; Scholte, P.M.L.O.; Geerligs, L.J.; Salemink, H.W.M.


    The manipulation of antimony dimers, Sb2, on the silicon (001) surface by means of a scanning tunneling microscope (STM) has been experimentally investigated. Directed hopping of the Sb2 dimers due the STM tip can dominate over the thermal motion at temperatures between 300 and 500 K. Statistics on

  10. A riboswitch regulates RNA dimerization and packaging in human immunodeficiency virus type 1 virions

    NARCIS (Netherlands)

    Ooms, Marcel; Huthoff, Hendrik; Russell, Rodney; Liang, Chen; Berkhout, Ben


    The genome of retroviruses, including human immunodeficiency virus type I (HIV-1), consists of two identical RNA strands that are packaged as noncovalently linked dimers. The core packaging and dimerization signals are located in the downstream part of the untranslated leader of HIV-1 RNA-the Psi

  11. Synthesis and Diels–Alder cycloaddition reaction of norbornadiene and benzonorbornadiene dimers

    Directory of Open Access Journals (Sweden)

    Bilal Nişancı


    Full Text Available Dimeric forms of norbornadiene and benzonorbornadiene were synthesized starting with known monobromide derivatives. The Diels–Alder cycloaddition reaction of dimers with TCNE and PTAD was investigated and new norbornenoid polycyclics were obtained. All compounds were characterized properly using NMR spectroscopy.

  12. Fabrication and characterization of terahertz anisotropic anti-rod dimer planar metamaterials

    DEFF Research Database (Denmark)

    Zalkovskij, Maksim; Malureanu, Radu; Novitsky, Andrey


    In this work we describe the fabrication and characterization of free-standing membranes with thick anti-rod dimers metamaterials for terahertz waves. Two different designs with parallel and V-shape anti-rods were analysed. Even though both structures consists of simple elements, namely anti......-rod dimers, they reveal interesting birefringent and dichroic transmission properties....

  13. The intrinsically disordered RNR inhibitor Sml1 is a dynamic dimer

    DEFF Research Database (Denmark)

    Danielsson, Jens; Liljedahl, Leena; Ba´ra´ny-Wallje, Elsa


    . Sml1 belongs to the class of intrinsically disordered proteins with a high degree of dynamics and very little stable structure. Earlier suggestions for a dimeric structure of Sml1 were confirmed, and from translation diffusion NMR measurements, a dimerization dissociation constant of 0.1 mM at 4...... natively disordered proteins....

  14. Study of structural stability and damaging effect on membrane for four Aβ42 dimers.

    Directory of Open Access Journals (Sweden)

    Wei Feng

    Full Text Available Increasing evidence shows that Aβ oligomers are key pathogenic molecules in Alzheimer's disease. Among Aβ oligomers, dimer is the smallest aggregate and toxic unit. Therefore, understanding its structural and dynamic properties is quite useful to prevent the formation and toxicity of the Aβ oligomers. In this study, we performed molecular dynamic simulations on four Aβ42 dimers, 2NCb, CNNC, NCNC and NCCN, within the hydrated DPPC membrane. Four Aβ42 dimers differ in the arrangements of two Aβ42 peptides. This study aims to investigate the impact of aggregation pattern of two Aβ peptides on the structural stability of the Aβ42 dimer and its disruption to the biological membrane. The MD results demonstrate that the NCCN, CNNC and NCNC have the larger structural fluctuation at the N-terminus of Aβ42 peptide, where the β-strand structure converts into the coil structure. The loss of the N-terminal β-strand further impairs the aggregate ability of Aβ42 dimer. In addition, inserting Aβ42 dimer into the membrane can considerably decrease the average APL of DPPC membrane. Moreover this decrease effect is largely dependent on the distance to the location of Aβ42 dimer and its secondary structure forms. Based on the results, the 2NCb is considered as a stable dimeric unit for aggregating the larger Aβ42 oligomer, and has a potent ability to disrupt the membrane.

  15. Mass spectrometric characterization of human serum albumin dimer: A new potential biomarker in chronic liver diseases. (United States)

    Naldi, Marina; Baldassarre, Maurizio; Nati, Marina; Laggetta, Maristella; Giannone, Ferdinando Antonino; Domenicali, Marco; Bernardi, Mauro; Caraceni, Paolo; Bertucci, Carlo


    Human serum albumin (HSA) undergoes several structural alterations affecting its properties in pro-oxidant and pro-inflammatory environments, as it occurs during liver cirrhosis. These modifications include the formation of albumin dimers. Although HSA dimers were reported to be an oxidative stress biomarker, to date nothing is known about their role in liver cirrhosis and related complications. Additionally, no high sensitive analytical method was available for HSA dimers assessment in clinical settings. Thus the HSA dimeric form in human plasma was characterized by mass spectrometry using liquid chromatography tandem mass spectrometry (LC-ESI-Q-TOF) and matrix assisted laser desorption time of flight (MALDI-TOF) techniques. N-terminal and C-terminal truncated HSA, as well as the native HSA, undergo dimerization by binding another HSA molecule. This study demonstrated the presence of both homo- and hetero-dimeric forms of HSA. The dimerization site was proved to be at Cys-34, forming a disulphide bridge between two albumin molecules, as determined by LC-MS analysis after tryptic digestion. Interestingly, when plasma samples from cirrhotic subjects were analysed, the dimer/monomer ratio resulted significantly increased when compared to that of healthy subjects. These isoforms could represent promising biomarkers for liver disease. Additionally, this analytical approach leads to the relative quantification of the residual native HSA, with fully preserved structural integrity. Copyright © 2014 Elsevier B.V. All rights reserved.

  16. Dimerization inhibits the activity of receptor-like protein-tyrosine phosphatase-alpha

    DEFF Research Database (Denmark)

    Jiang, G; den Hertog, J; Su, J


    that dimerization can negatively regulate activity, through the interaction of an inhibitory 'wedge' on one monomer with the catalytic cleft of domain 1 in the other monomer. Here we show that dimerization inhibits the activity of a full-length RPTP in vivo. We generated stable disulphide-bonded full...

  17. Analysis of hepatitis C virus RNA dimerization and core–RNA interactions (United States)

    Ivanyi-Nagy, Roland; Kanevsky, Igor; Gabus, Caroline; Lavergne, Jean-Pierre; Ficheux, Damien; Penin, François; Fossé, Philippe; Darlix, Jean-Luc


    The core protein of hepatitis C virus (HCV) has been shown previously to act as a potent nucleic acid chaperone in vitro, promoting the dimerization of the 3′-untranslated region (3′-UTR) of the HCV genomic RNA, a process probably mediated by a small, highly conserved palindromic RNA motif, named DLS (dimer linkage sequence) [G. Cristofari, R. Ivanyi-Nagy, C. Gabus, S. Boulant, J. P. Lavergne, F. Penin and J. L. Darlix (2004) Nucleic Acids Res., 32, 2623–2631]. To investigate in depth HCV RNA dimerization, we generated a series of point mutations in the DLS region. We find that both the plus-strand 3′-UTR and the complementary minus-strand RNA can dimerize in the presence of core protein, while mutations in the DLS (among them a single point mutation that abolished RNA replication in a HCV subgenomic replicon system) completely abrogate dimerization. Structural probing of plus- and minus-strand RNAs, in their monomeric and dimeric forms, indicate that the DLS is the major if not the sole determinant of UTR RNA dimerization. Furthermore, the N-terminal basic amino acid clusters of core protein were found to be sufficient to induce dimerization, suggesting that they retain full RNA chaperone activity. These findings may have important consequences for understanding the HCV replicative cycle and the genetic variability of the virus. PMID:16707664

  18. Analysis of hepatitis C virus RNA dimerization and core-RNA interactions. (United States)

    Ivanyi-Nagy, Roland; Kanevsky, Igor; Gabus, Caroline; Lavergne, Jean-Pierre; Ficheux, Damien; Penin, François; Fossé, Philippe; Darlix, Jean-Luc


    The core protein of hepatitis C virus (HCV) has been shown previously to act as a potent nucleic acid chaperone in vitro, promoting the dimerization of the 3'-untranslated region (3'-UTR) of the HCV genomic RNA, a process probably mediated by a small, highly conserved palindromic RNA motif, named DLS (dimer linkage sequence) [G. Cristofari, R. Ivanyi-Nagy, C. Gabus, S. Boulant, J. P. Lavergne, F. Penin and J. L. Darlix (2004) Nucleic Acids Res., 32, 2623-2631]. To investigate in depth HCV RNA dimerization, we generated a series of point mutations in the DLS region. We find that both the plus-strand 3'-UTR and the complementary minus-strand RNA can dimerize in the presence of core protein, while mutations in the DLS (among them a single point mutation that abolished RNA replication in a HCV subgenomic replicon system) completely abrogate dimerization. Structural probing of plus- and minus-strand RNAs, in their monomeric and dimeric forms, indicate that the DLS is the major if not the sole determinant of UTR RNA dimerization. Furthermore, the N-terminal basic amino acid clusters of core protein were found to be sufficient to induce dimerization, suggesting that they retain full RNA chaperone activity. These findings may have important consequences for understanding the HCV replicative cycle and the genetic variability of the virus.

  19. Fabrication and characterization of Au dimer antennas on glass pillars with enhanced plasmonic response

    DEFF Research Database (Denmark)

    Sadeghi, Pedram; Wu, Kaiyu; Rindzevicius, Tomas


    We report on the fabrication and dark-field spectroscopy characterization of Au dimer nanoantennas placed on top of SiO2 nanopillars. The reported process enables the fabrication of nanopillar dimers with gaps down to 15 nm and heights up to 1 μm. A clear dependence of the plasmonic resonance...

  20. Mutability of bacteriophage M13 by ultraviolet light: role of pyrimidine dimers

    International Nuclear Information System (INIS)

    Schaaper, R.M.; Glickman, B.W.


    The role of pyrimidine dimers in mutagenesis by ultraviolet light was examined by measuring the UV-induced reversion of six different bacteriophage M13 amber mutants for which the neighboring DNA sequences are known. The mutational response at amber (TAG) codons preceded by a guanine or adenine (where no pyrimidine dimer can be formed) were compared with those preceded by thymine or cytosine (where dimer formation is possible). Equivalent levels of UV-induced mutagenesis were observed at both kinds of sites. This observation demonstrates that there is no requirement for a pyrimidine dimer directly at the site of UV-induced mutation in this single-stranded DNA phage. UV irradiation of the phage was also performed in the presence of Ag + ions, which specifically sensitize the DNA to dimer formation. The two methods of irradiation, when compared at equal survival levels (and presumably equal dimer frequencies), produced equivalent frequencies of reversion of the amber phage. We believe these results indicate that while the presence of pyrimidine dimers may be a prerequisite for UV mutagenesis, the actual mutagenic event can occur at a site some distance removed from a dimer. (orig.)

  1. Variations in the heterogeneity of the decay of the fluorescence in six procyanidin dimers (United States)

    Donghwan Cho; Rujiang Tian; Lawrence J. Porter; Richard W. Hemingway; Wayne L. Mattice


    The decay of the fluorescence has been measured in 1,4-dioxane for six dimers of (2R,3R)-(-)-epicatechin and (2R,3S)-(+)-catechin, hereafter denoted simply epicatechin and catechin. The dimers are epicatechin-(4β→8)-catechin, epicatechin-(4β→8)-epicatechin...

  2. Evaluation of Serum D-dimer Levels in Children with Pneumonia

    Directory of Open Access Journals (Sweden)

    Nilgün Selçuk Duru


    Full Text Available Aim: The aim of this study was to investigate the relationship of plasma D-dimer levels with duration of hospitalization and radiological and laboratory findings in patients with pneumonia. Methods: Forty-seven patients with pneumonia (31 boys and 16 girls, mean age: 4.2±4.7 years were included in the study. The patients were divided into two groups according to duration of hospitalization and three groups according to radiological findings. D-dimer and other laboratory findings were compared between the groups. Results: The mean serum D-dimer level was 1333.5±1364.4 ng/L. There was no statistically significant difference in D-dimer, leukocyte, erythrocyte sedimentation rate (ESR and C-reactive protein (CRP between the groups divided according to duration of hospitalization. In addition, there was no statistically difference in D-dimer levels between the groups divided according to radiological findings. Age, percentage of neutrophils, ESR and fibrinogen levels were higher in patients with lobar pneumonia when compared with the other groups and CRP level was higher in lobar pneumonia group when compared to interstitial pneumonia group. D-dimer levels were negatively correlated with age and positively correlated with ESR, CRP, and fibrinogen. Conclusion: In our study, D-dimer levels were high in patient with pneumonia. Further studies with a larger number of patients are necessary to determine the role of D-dimer levels as an acutephase reactant in patients with pneumonia

  3. Age-Adjusted D-Dimer in the Prediction of Pulmonary Embolism: Does a Normal Age-Adjusted D-Dimer Rule Out PE?

    Directory of Open Access Journals (Sweden)

    Jacob Ortiz


    Full Text Available Risk assessment for pulmonary embolism (PE currently relies on physician judgment, clinical decision rules (CDR, and D-dimer testing. There is still controversy regarding the role of D-dimer testing in low or intermediate risk patients. The objective of the study was to define the role of clinical decision rules and D-dimer testing in patients suspected of having a PE. Records of 894 patients referred for computed tomography pulmonary angiography (CTPA at a University medical center were analyzed. The clinical decision rules overall had an ROC of approximately 0.70, while signs of DVT had the highest ROC (0.80. A low probability CDR coupled with a negative age-adjusted D-dimer largely excluded PE. The negative predictive value (NPV of an intermediate CDR was 86–89%, while the addition of a negative D-dimer resulted in NPVs of 94%. Thus, in patients suspected of having a PE, a low or intermediate CDR does not exclude PE; however, in patients with an intermediate CDR, a normal age-adjusted D-dimer increases the NPV.

  4. Detection of cyclobutane thymine dimers in DNA of human cells with monoclonal antibodies raised against a thymine dimer-containing tetranucleotide

    Energy Technology Data Exchange (ETDEWEB)

    Roza, L; Wulp, K.J.M. van der; MacFarlane, S J; Lohman, P H.M.; Baan, R A


    A hybrid cell line (hybridoma) has been isolated after fusion between mouse-plasmacytoma cells and spleen cells from mice immunized with a thymine dimer-containing tetranucleotide coupled to a carrier protein. Monoclonal antibodies produced by this hybridoma were characterized by testing the effect of various inhibitors in a competitive enzyme-linked immunosorbent assay (ELISA). The antibodies have a high specificity for thymine dimers in single-stranded DNA or poly(dT), but do not bind UV-irradiated d(TpC)/sub 5/. Less binding is observed with short thymine dimer-containing sequences. In vitro treatment of UV-irradiated DNA with photoreactivating enzyme in the presence of light, or with Micrococcus luteus UV-endonuclease results in disappearance of antigenicity. Antibody-binding to DNA isolated from UV-irradiated human fibroblasts (at 254 nm) is linear with dose. Removal of thymine dimers in these cells during a post-irradiation incubation, as detected with the antibodies, is fast initially but the rate rapidly decreases (about 50% residual dimers at 20 h after 10 J/m/sup 2/). The induction of thymine dimers in human skin irradiated with low doses of UV-B, too, was demonstrated immunochemically, by ELISA as well as by quantitative immunofluorescence microscopy.

  5. Mechanism for Controlling the Dimer-Monomer Switch and Coupling Dimerization to Catalysis of the Severe Acute Respiratory Syndrome Coronavirus 3C-Like Protease

    Energy Technology Data Exchange (ETDEWEB)

    Shi,J.; Sivaraman, J.; Song, J.


    Unlike 3C protease, the severe acute respiratory syndrome coronavirus (SARS-CoV) 3C-like protease (3CLpro) is only enzymatically active as a homodimer and its catalysis is under extensive regulation by the unique extra domain. Despite intense studies, two puzzles still remain: (i) how the dimer-monomer switch is controlled and (ii) why dimerization is absolutely required for catalysis. Here we report the monomeric crystal structure of the SARS-CoV 3CLpro mutant R298A at a resolution of 1.75 Angstroms . Detailed analysis reveals that Arg298 serves as a key component for maintaining dimerization, and consequently, its mutation will trigger a cooperative switch from a dimer to a monomer. The monomeric enzyme is irreversibly inactivated because its catalytic machinery is frozen in the collapsed state, characteristic of the formation of a short 310-helix from an active-site loop. Remarkably, dimerization appears to be coupled to catalysis in 3CLpro through the use of overlapped residues for two networks, one for dimerization and another for the catalysis.

  6. Anti-parallel dimer and tetramer formation of propylene carbonate

    Directory of Open Access Journals (Sweden)

    Ayana Tagawa


    Full Text Available Raman scattering and infrared (IR absorption spectra of enantiopure (R-propylene carbonate ((RPC and racemic propylene carbonate (PC were recorded at room temperature, 25 °C, in benzene (Bz solution and in the pure liquid state to investigate the presence of dimers and other higher order intermolecular associations. (RPC and PC both demonstrated a strong C=O stretching vibrational band. The band exhibited changes in its shape and resonance wavenumber highly dependent on the concentrations of PCs, whereas a difference between the chirality of (RPC and PC had little influence. In an extremely dilute condition, doubly split bands were observed at 1807 and 1820 cm-1 in both Raman and IR spectra, which are assigned to the characteristic bands of isolated monomeric PCs. An additional band appeared at 1795 cm-1 in a dilute to concentrated regime, and its magnitude strengthened with increasing concentrations accompanied with slight increasing in the magnitude of 1807 cm-1 band in Raman spectra, while an increase in the magnitude of 1807 cm-1 band was clearly greater than that of 1795 cm-1 band in IR spectra. The spectrum changes at 1795 and 1807 cm-1 were attributed to characteristics of anti-parallel dimer formation of PCs caused by strong dipole-dipole interactions between C=O groups. Moreover, another additional signal was clearly observed at 1780-1790 cm-1 in a concentrated regime, and became the primary signal in the pure liquid state with slight increasing in the intensity of 1795 cm-1 band in Raman spectra. On the other hand, in IR spectra the observed increasing of 1780-1790 cm-1 band was much less than that of 1795 cm-1 band. These newly found spectrum changes in the concentrated regime are attributed to the formation of anti-parallel tetramers of PCs based on the characteristics of band selection rule found in Raman and IR spectra. Equilibrium constants for the anti-parallel dimer (KD and tetramer formation (KT of PCs in Bz solution and in

  7. Conformational study of the protegrin-1 (PG-1 dimer interaction with lipid bilayers and its effect

    Directory of Open Access Journals (Sweden)

    Nussinov Ruth


    Full Text Available Abstract Background Protegrin-1 (PG-1 is known as a potent antibiotic peptide; it prevents infection via an attack on the membrane surface of invading microorganisms. In the membrane, the peptide forms a pore/channel through oligomerization of multiple subunits. Recent experimental and computational studies have increasingly unraveled the molecular-level mechanisms underlying the interactions of the PG-1 β-sheet motifs with the membrane. The PG-1 dimer is important for the formation of oligomers, ordered aggregates, and for membrane damaging effects. Yet, experimentally, different dimeric behavior has been observed depending on the environment: antiparallel in the micelle environment, and parallel in the POPC bilayer. The experimental structure of the PG-1 dimer is currently unavailable. Results Although the β-sheet structures of the PG-1 dimer are less stable in the bulk water environment, the dimer interface is retained by two intermolecular hydrogen bonds. The formation of the dimer in the water environment implies that the pathway of the dimer invasion into the membrane can originate from the bulk region. In the initial contact with the membrane, both the antiparallel and parallel β-sheet conformations of the PG-1 dimer are well preserved at the amphipathic interface of the lipid bilayer. These β-sheet structures illustrate the conformations of PG-1 dimer in the early stage of the membrane attack. Here we observed that the activity of PG-1 β-sheets on the bilayer surface is strongly correlated with the dimer conformation. Our long-term goal is to provide a detailed mechanism of the membrane-disrupting effects by PG-1 β-sheets which are able to attack the membrane and eventually assemble into the ordered aggregates. Conclusion In order to understand the dimeric effects leading to membrane damage, extensive molecular dynamics (MD simulations were performed for the β-sheets of the PG-1 dimer in explicit water, salt, and lipid bilayers

  8. Role of distonic dimer radical cations in the radiation-induced polymerisation of vinyl ethers

    International Nuclear Information System (INIS)

    Naumov, Sergej; Janovsky, Igor; Knolle, Wolfgang; Mehnert, Reiner


    The experimental low-temperature EPR results and the quantum chemical calculations suggest that dimer radical cations of cyclic and aliphatic vinyl ethers (VE) plays a key role in starting of radiation-induced polymerisation. The main species observed at high 2,3-dihydrofuran (DHF), 2,3-dihydropyran (DHP) and VE concentration is the dimer radical cation. In the case of cyclic VE the dimer radical cation transforms through H-abstraction from neutral molecule into a carbocation and radical, which could start both cationic and free-radical polymerisation. However, in the case of aliphatic VE no further reactive species, which could start polymerisation, were observed. This is caused (in agreement with experiment and quantum chemical calculations) by the very high stability of dimer radical cation and calculated endothermity of H-abstraction reaction by dimer radical cation from monomer

  9. Detectability of H2-Ar and H2-Ne Dimers in Jovian Atmospheres

    Directory of Open Access Journals (Sweden)

    Young-Key Minn


    Full Text Available The detection of jovian hydrogen-hydrogen dimers through the clear telluric 2-micron window(Kim et al. 1995, Trafton et al. 1997 suggests possibility to detect noble gases in the form of dimer with hydrogen in jovian atmospheres. Since noble gases do not have spectral structures in the infrared, it has been difficult to derive their abundances in the atmospheres of jovian planets. If there is a significant component of noble gases other than helium in the jovian atmospheres. it might be detected through its dimer spectrum with hydrogen molecule. The relatively sharp spectral structures of hydrogen-argon and hydrogen-neon dimers compared with those of hydrogen-hydrogen dimers are useful for the detection, if an adequate signal-to-noise (S/N is obtained. If we use a large telescope, such as the Keck telescope, with a long exposure time (>24 hours, then H2-Ar spectral structure may be detected.

  10. The Rate of Vitamin A Dimerization in Lipofuscinogenesis, Fundus Autofluorescence, Retinal Senescence and Degeneration. (United States)

    Washington, Ilyas; Saad, Leonide


    One of the earliest events preceding several forms of retinal degeneration is the formation and accumulation of vitamin A dimers in the retinal pigment epithelium (RPE) and underlying Bruch's membrane (BM). Such degenerations include Stargardt disease, Best disease, forms of retinitis pigmentosa, and age-related macular degeneration (AMD). Since their discovery in the 1990's, dimers of vitamin A, have been postulated as chemical triggers driving retinal senescence and degeneration. There is evidence to suggest that the rate at which vitamin A dimerizes and the eye's response to the dimerization products may dictate the retina's lifespan. Here, we present outstanding questions, finding the answers to which may help to elucidate the role of vitamin A dimerization in retinal degeneration.

  11. Anion Photoelectron Spectroscopy of the Homogenous 2-Hydroxypyridine Dimer Electron Induced Proton Transfer System (United States)

    Vlk, Alexandra; Stokes, Sarah; Wang, Yi; Hicks, Zachary; Zhang, Xinxing; Blando, Nicolas; Frock, Andrew; Marquez, Sara; Bowen, Kit; Bowen Lab JHU Team

    Anion photoelectron spectroscopic (PES) and density functional theory (DFT) studies on the dimer anion of (2-hydroxypyridine)2-are reported. The experimentally measured vertical detachment energy (VDE) of 1.21eV compares well with the theoretically predicted values. The 2-hydroxypyridine anionic dimer system was investigated because of its resemblance to the nitrogenous heterocyclic pyrimidine nucleobases. Experimental and theoretical results show electron induced proton transfer (EIPT) in both the lactim and lactam homogeneous dimers. Upon electron attachment, the anion can serve as the intermediate between the two neutral dimers. A possible double proton transfer process can occur from the neutral (2-hydroxypyridine)2 to (2-pyridone)2 through the dimer anion. This potentially suggests an electron catalyzed double proton transfer mechanism of tautomerization. Research supported by the NSF Grant No. CHE-1360692.

  12. Changes in fibrin D-dimer, fibrinogen, and protein S during pregnancy

    DEFF Research Database (Denmark)

    Hansen, Anette Tarp; Andreasen, Birgitte Horst; Salvig, Jannie Dalby


    Background. Pregnancy is a hypercoagulable state with a 5- to 10- fold higher risk of venous thromboembolism. Existing reference intervals for fibrin D-dimer (D-dimer), functional fibrinogen (fibrinogen) and protein S, free antigen (protein S) are based on non-pregnant patients and reference...... intervals for pregnant patients are warranted. Objectives. The aim of the present study was to contribute to the establishment of reference intervals for D-dimer, fibrinogen and protein S during pregnancy and to discuss the use of the analyses during pregnancy. Methods. We included 55 healthy pregnant women...... in gestational week 11–17, with normal current pregnancy. Blood samples were collected in gestational weeks 11–17, 21–27 and 34–37. The three plasma parameters D-dimer, fibrinogen and protein S were analysed by STA-R Evolution®. Results. A significant rise in D-dimer was found from first to second trimester (p...

  13. Spin quantum tunneling via entangled states in a dimer of exchange coupled single-molecule magnets (United States)

    Tiron, R.; Wernsdorfer, W.; Aliaga-Alcalde, N.; Foguet-Albiol, D.; Christou, G.


    A new family of supramolecular, antiferromagnetically exchange-coupled dimers of single-molecule magnets (SMMs) has recently been reported [W. Wernsdorfer, N. Aliaga-Alcalde, D.N. Hendrickson, and G. Christou, Nature 416, 406 (2002)]. Each SMM acts as a bias on its neighbor, shifting the quantum tunneling resonances of the individual SMMs. Hysteresis loop measurements on a single crystal of SMM-dimers have now established quantum tunneling of the magnetization via entangled states of the dimer. This shows that the dimer really does behave as a quantum-mechanically coupled dimer. The transitions are well separated, suggesting long coherence times compared to the time scale of the energy splitting. This result is of great importance if such systems are to be used for quantum computing. It also allows the measurement of the longitudinal and transverse superexchange coupling constants [Phys. Rev. Lett. 91, 227203 (2003)].

  14. A discotic triphenylene dimer as organic hole transporting material for electroluminescence devices

    International Nuclear Information System (INIS)

    Mao Huaxiang; He Zhiqun; Wang Junling; Zhang Chunxiu; Xie, Ping; Zhang Rongben


    A triphenylene dimer, an intermediate between a discotic triphenylene molecule and the macromolecule, had been prepared by linking together two triphenylene units via phenylene carbamate linkages, which was formed through a reaction between one 1,4-phenylene diisocyanate and two hydroxyl end groups on flexible substituents of triphenylenes. The dimer exhibited good film-forming property. Its temperature-dependent phase transitions were investigated using differential scanning calorimetry and polarized optical microscopy. Room temperature microstructure of the dimer was analyzed by X-ray diffraction. Charge mobility of the triphenylene dimer was also measured. Our preliminary result using the materials in a sandwich light-emitting device is reported here. It demonstrates that the triphenylene dimer is a promising candidate as a hole transporting material

  15. Formation of thymine containing dimers in skin exposed to ultraviolet radiation

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, B E [Dundee Univ. (UK)


    Nuclear DNA appears to be the major molecular target for the inhibitory, mutagenic and lethal effects of ultraviolet radiation on cells in culture. Cyclobutyl dimers between adjacent pyrimidine bases, the major photochemical lesions for these effects in prokaryotes, also play a part in UVR effects on eukaryotes cells. Pyrimidine dimers have been isolated from in vivo UV-irradiated guinea pig and mouse skin. The wavelength dependence for dimer induction is similar to that for acute skin reactions but no direct causal relationship has been established. Sunlight UVR may induce dimers in skin DNA. Excision of dimers from mouse skin in vivo is deficient as it is for most rodent cells in culture; human cell excision is efficient and the difficulties in interpretation of UV-carcinogenesis results with mice in terms of human skin cancer are therefore increased.

  16. Visualization of multipolar longitudinal and transversal surface plasmon modes in nanowire dimers. (United States)

    Alber, Ina; Sigle, Wilfried; Müller, Sven; Neumann, Reinhard; Picht, Oliver; Rauber, Markus; van Aken, Peter A; Toimil-Molares, Maria Eugenia


    We study the transversal and longitudinal localized surface plasmon resonances in single nanowires and nanowire dimers excited by the fast traveling electron beam in a transmission electron microscope equipped with high-resolution electron energy-loss spectroscopy. Bright and dark longitudinal modes up to the fifth order are resolved on individual metallic nanowires. On nanowire dimers, mode splitting into bonding and antibonding is measured up to the third order for several dimers with various aspect ratio and controlled gap size. We observe that the electric field maxima of the bonding modes are shifted toward the gap, while the electric field maxima of the antibonding modes are shifted toward the dimer ends. Finally, we observe that the transversal mode is not detected in the region of the dimer gap and decays away from the rod more rapidly than the longitudinal modes.

  17. The relative cytotoxicity and mutagenicity of cyclobutane pyrimidine dimers and photoproducts in Escherichia coli cells

    International Nuclear Information System (INIS)

    Tang, Moon-shong; Hrncir, J.; Mitchell, D.; Ross, J.; Clarkson, J.


    In order to calculate the relative cytotoxicity and mutagenicity of cyclobutane pyrimidine dimers and photoproducts, the authors have measured survival and mutation induction in UV-irradiated excision-deficient E. coli uvrA cells, with or without complete photoreactivation of the dimers. Radioimmunoassays with specificity for dimers or photoproducts have shown that maximum photoreactivation eliminates all of the dimers produce up to 10 Jm -2 254-nm light, while it has no effect on photoproducts. These results were confirmed by measuring the frequency of T4 endonuclease V-sensitive sites. Based on the best fit equations for survival and mutation induction, the authors have found that the calculated cytotoxicity of photoproducts is similar to that of dimers; however, the former is much more mutagenic than the latter. (Auth.)

  18. Pyrimidine dimer sites associated with the daughter DNA strands in uv-irradiated human fibroblasts

    Energy Technology Data Exchange (ETDEWEB)

    Lehmann, A R; Kirk-Bell, S [Sussex Univ., Brighton (UK)


    Pyrimidine dimer sites associated with the newly-synthesized DNA were detected during post-replication repair of DNA in uv-irradiated human fibroblasts. These pyrimidine dimer sites were inferred from a decrease in the molecular weight of pulse-labelled DNA after treatment with an extract of Micrococcus luteus containing uv-specific endonuclease activity. In DNA synthesized immediately after irradiation, the frequency of these daughter strand dimer sites was 7 to 20% of that in the parental DNA. Such sites were found in fibroblasts from normal donors and from xeroderma pigmentosum patients (with defects in excision-repair or post-replication repair). They were excised from the DNA of normal cells. As the time between uv irradiation and pulse-labelling was increased, the frequency of dimer sites associated with the labelled DNA decreased. If the pulse-label was delivered 6 h after irradiation of normal cells or excision-defective xeroderma pigmentosum cells, no dimer sites were detected in the labelled DNA. It has usually been assumed that daughter-strand dimer sites were the result of recombinational exchanges. The assay procedure used in these experiments and in similar experiments of others did not distinguish between labelled DNA containing pyrimidine dimers within the labelled section, and labelled DNA which did not contain pyrimidine dimers but was attached to unlabelled DNA which did contain dimers. The latter structures would arise during normal replication immediately following uv irradiation of mammalian cells. Calculations are presented which suggest that a significant proportion and conceivably all of the dimer sites associated with the daughter strands may have arisen in this way, rather than from recombinational exchanges as has been generally assumed.

  19. Structural insights into lipid-dependent reversible dimerization of human GLTP

    International Nuclear Information System (INIS)

    Samygina, Valeria R.; Ochoa-Lizarralde, Borja; Popov, Alexander N.; Cabo-Bilbao, Aintzane; Goni-de-Cerio, Felipe; Molotkovsky, Julian G.; Patel, Dinshaw J.; Brown, Rhoderick E.; Malinina, Lucy


    It is shown that dimerization is promoted by glycolipid binding to human GLTP. The importance of dimer flexibility in wild-type protein is manifested by point mutation that ‘locks’ the dimer while diversifying ligand/protein adaptations. Human glycolipid transfer protein (hsGLTP) forms the prototypical GLTP fold and is characterized by a broad transfer selectivity for glycosphingolipids (GSLs). The GLTP mutation D48V near the ‘portal entrance’ of the glycolipid binding site has recently been shown to enhance selectivity for sulfatides (SFs) containing a long acyl chain. Here, nine novel crystal structures of hsGLTP and the SF-selective mutant complexed with short-acyl-chain monoSF and diSF in different crystal forms are reported in order to elucidate the potential functional roles of lipid-mediated homodimerization. In all crystal forms, the hsGLTP–SF complexes displayed homodimeric structures supported by similarly organized intermolecular interactions. The dimerization interface always involved the lipid sphingosine chain, the protein C-terminus (C-end) and α-helices 6 and 2, but the D48V mutant displayed a ‘locked’ dimer conformation compared with the hinge-like flexibility of wild-type dimers. Differences in contact angles, areas and residues at the dimer interfaces in the ‘flexible’ and ‘locked’ dimers revealed a potentially important role of the dimeric structure in the C-end conformation of hsGLTP and in the precise positioning of the key residue of the glycolipid recognition centre, His140. ΔY207 and ΔC-end deletion mutants, in which the C-end is shifted or truncated, showed an almost complete loss of transfer activity. The new structural insights suggest that ligand-dependent reversible dimerization plays a role in the function of human GLTP

  20. Engineering of a novel Ca2+-regulated kinesin molecular motor using a calmodulin dimer linker

    International Nuclear Information System (INIS)

    Shishido, Hideki; Maruta, Shinsaku


    Highlights: ► Engineered kinesin–M13 and calmodulin involving single cysteine were prepared. ► CaM mutant was cross-linked to dimer by bifunctional thiol reactive reagent. ► Kinesin–M13 was dimerized via CaM dimer in the presence of calcium. ► Function of the engineered kinesin was regulated by a Ca 2+ -calmodulin dimer linker. -- Abstract: The kinesin–microtubule system holds great promise as a molecular shuttle device within biochips. However, one current barrier is that such shuttles do not have “on–off” control of their movement. Here we report the development of a novel molecular motor powered by an accelerator and brake system, using a kinesin monomer and a calmodulin (CaM) dimer. The kinesin monomer, K355, was fused with a CaM target peptide (M13 peptide) at the C-terminal part of the neck region (K355–M13). We also prepared CaM dimers using CaM mutants (Q3C), (R86C), or (A147C) and crosslinkers that react with cysteine residues. Following induction of K355–M13 dimerization with CaM dimers, we measured K355–M13 motility and found that it can be reversibly regulated in a Ca 2+ -dependent manner. We also found that velocities of K355–M13 varied depending on the type and crosslink position of the CaM dimer used; crosslink length also had a moderate effect on motility. These results suggest Ca 2+ -dependent dimerization of K355–M13 could be used as a novel molecular shuttle, equipped with an accelerator and brake system, for biochip applications.

  1. Numerical investigation of radiative properties and surface plasmon resonance of silver nanorod dimers on a substrate

    International Nuclear Information System (INIS)

    An, Wei; Zhu, Tong; Zhu, QunZhi


    When the distance between two silver nanoparticles is small enough, interparticle surface plasmon coupling has a great impact on their radiative properties. It is becoming a promising technique to use in the sensing and imaging. A model based on finite difference time domain method is developed to investigate the effect of the assembled parameters on the radiative properties and the field-enhancement effect of silver nanorod dimer. The numerical results indicate that the radiative properties of silver nanorod dimer are very sensitive to the assembled angle and the polarization orientation of incident wave. There is great difference on the intensity and location of field-enhancement effect for the cases of different assembled angle and polarization. The most intensive field-enhancement effect occurs in the middle of two nanorods when two nanorods is assembled head to head and the polarization orientation parallels to the length axis of nanorods. Moreover, compared with the single nanorod, the wavelength of extinction peak of dimer has a red-shift, and the intensity of field-enhancement effect on the dimer is more intensive than that of single particle. With the increasing of particle length, extinction cross-section of silver nanorod dimer rises, while extinction efficiency and scattering efficiency firstly increase then drop down gradually. In addition, the extinction peaks of silver nanorod dimer on the substrate are smaller than that without the substrate, and their extinction peaks has a red-shift compared with that without the substrate. -- Highlights: ► Radiative properties of silver nanorod dimer are very sensitive to the assembled angle. ► The projective length of nanorod dimer on the polarization orientation is crucial. ► Compared with single nanorod, wavelength of extinction peak of dimer has a red-shift. ► Extinction peaks of dimer on the substrate are smaller than that without the substrate

  2. Pyrimidine dimer sites associated with the daughter DNA strands in UV-irradiated human fibroblasts

    International Nuclear Information System (INIS)

    Lehmann, A.R.; Kirk-Bell, S.


    Pyrimidine dimer sites associated with the newly-synthesized DNA were detected during post-replication repair of DNA in UV-irradiated human fibroblasts. These pyrimidine dimer sites were inferred from a decrease in the molecular weight of pulse-labelled DNA after treatment with an extract of Micrococcus luteus containing UV-specific endonuclease activity. In DNA synthesized immediately after irradiation the frequency of these daughter strand dimer sites was 7-20% of that in the parental DNA. Such sites were found in fibroblasts from normal donors and from xeroderma pigmentosum patients (with defects in excision-repair or post-replication repair). They were excised from the DNA of normal cells. As the time between UV-irradiation and pulse-labelling was increased, the frequency of dimer sites associated with the labelled DNA decreased. If the pulse-label was delivered 6 h after irradiation of normal cells or excision-defective xeroderma pigmentosum cells, no dimer sites were detected in the labelled DNA. It has usually been assumed that daughter-strand dimer sites were the result of recombinational exchanges. The assay procedure used in these experiments and in similar experiments of others did not distinguish between labelled DNA containing pyrimidine dimers within the labelled section, and labelled DNA which did not contain pyrimidine dimers but was attached to unlabelled DNA which did contain dimers. The latter structures would arise during normal replication immediately following UV-irradiation of mammalian cells. Calculations are presented which suggest that a significant proportion and conceivably all of the dimer sites associated with the daughter strands may have arisen in this way, rather than from recombinational exchanges as has been generally assumed. (author)

  3. Development of 68Ga ethyl cysteinate dimer for PET studies

    International Nuclear Information System (INIS)

    Alireza Mirzaei; Jalilian, A.R.; Gholamali Shabani; Ashraf Fakhari; Mehdi Akhlaghi; Davood Beiki


    In this work development of 68 Ga-ethyl cysteinate dimer ( 68 Ga-ECD) a 68 Ga tracer for possible cerebral blood flow based on 99m Tc ECD homolog is reported. 68 Ga-ECD was prepared using generator-based 68 GaCl 3 and ECD at optimized conditions. Quality control, stability, partition co-efficient and the biodistribution of the tracer (by tissue counting and PET/CT in rats) was studied. Significant metabolism of the lipophilic tracer into water soluble metabolite(s) led to urinary excretion of the tracer, un-comparable to that of homologous 99m Tc-compound. Cardiac uptake of the complex suggests formation of a possible lipophil cationic complex and/or metabolite. (author)

  4. A New Asymmetric ent-Kauranoid Dimer from Rabdosia rubescens

    Institute of Scientific and Technical Information of China (English)

    LU Hai-ying; LIANG Jing-yu


    Objective To study the ent-kaurane diterpenoids from Rabdosia rubescens.Methods The compounds were isolated by chromatographies and their structures were identified by spectral analyses.Results Four compounds were isolated,and they were identified as bisrubescensin E (1),2α,3α,24-trihydroxyurs-12-en-28-oic acid (2),2α,3α,24-trihydroxyurs-12,20-(30)-dien-28-oic acid (3),and 6,7-dihydroxycoumarin (4).Conclusion Compound 1 is a new asymmetric ent-kauranoid dimer.Compound 2 is isolated from the plant for the first time.Compounds 3 and 4 are isolated from the plants ofRabdosia (B1.) Hassk for the first time.

  5. Phosphorus Dimerization in Gallium Phosphide at High Pressure

    Energy Technology Data Exchange (ETDEWEB)

    Lavina, Barbara [High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, United States; Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, United States; Kim, Eunja [Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, United States; Cynn, Hyunchae [Lawrence Livermore National Laboratory, Livermore, California 94550, United States; Weck, Philippe F. [Sandia National Laboratories, Albuquerque, New Mexico 87185, United States; Seaborg, Kelly [High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, United States; Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, United States; Siska, Emily [High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, United States; Meng, Yue [HPCAT, Carnegie Institution of Washington, Argonne, Illinois 60439, United States; Evans, William [Lawrence Livermore National Laboratory, Livermore, California 94550, United States


    Using combined experimental and computational approaches, we show that at 43 GPa and 1300 K gallium phosphide adopts the super-Cmcm structure, here indicated with its Pearson notation oS24. First-principles enthalpy calculations demonstrate that this structure is more thermodynamically stable above ~20 GPa than previously proposed polymorphs. Here, in contrast to other polymorphs, the oS24 phase shows a strong bonding differentiation and distorted fivefold coordination geometries of both P atoms. The shortest bond of the phase is a single covalent P–P bond measuring 2.171(11) Å at synthesis pressure. Phosphorus dimerization in GaP sheds light on the nature of the super-Cmcm phase and provides critical new insights into the high-pressure polymorphism of octet semiconductors. Bond directionality and anisotropy explain the relatively low symmetry of this high-pressure phase.

  6. Calculation of vibrational spectra for dioxouranium monochloride monomer and dimers (United States)

    Umreiko, D. S.; Shundalau, M. B.; Zazhogin, A. P.; Komyak, A. I.


    Structural models were built and spectral characteristics were calculated based on ab initio calculations for the monomer and dimers of dioxouranium monochoride UO2Cl. The calculations were carried out in the effective core potential LANL2DZ approximation for the uranium atom and all-electron basis sets using DFT methods for oxygen and chlorine atoms (B3LYP/cc-pVDZ). The monomer UO2Cl was found to possess an equilibrium planar (close to T-shaped) configuration with C2v symmetry. The obtained spectral characteristics were analyzed and compared with experimental data. The adequacy of the proposed models and the qualitative agreement between calculation and experiment were demonstrated.

  7. Magnetostructural relationship for μ2-phenoxido bridged ferric dimers. (United States)

    Yu, Fei; Cao, Zi-Heng; Ge, Jing-Yuan; Sun, Yi-Chen; Ouyang, Zhong-Wen; Zuo, Jing-Lin; Wang, Zhenxing; Kurmoo, Mohamedally


    Three Fe(iii) dimers, [Fe 2 (L-H) 2 ]·2CH 3 CN (1), [Fe 2 (L-OCH 3 ) 2 ] (2) and [Fe 2 (L-OC 2 H 5 ) 2 ]·2CH 3 CN (3), containing the pentadentate O,N,N,O,O-donor Schiff-base ligands with variable size pendants, were synthesized and structurally characterized. The three ligands were generated in situ from 2-(iminomethyl)phenol, 2-methoxy-6-(iminomethyl)phenol and 2-ethoxy-6-(iminomethyl)phenol, respectively. All three crystal structures contain centrosymmetric dimers of edge-sharing octahedra of Fe(iii) ions through a pair of μ 2 -phenoxido bridges. The exchange coupling is ferromagnetic for 1 (J = +0.47(1) cm -1 , ∠Fe-O-Fe = 98.02°) and 2 (J = +0.86(1) cm -1 , ∠Fe-O-Fe = 97.17°), but antiferromagnetic for 3 (J = -0.72(1) cm -1 , ∠Fe-O-Fe = 98.53°), which are correlated by high-field electron paramagnetic resonance revealing moderate magneto-anisotropy of D = -0.24(3) cm -1 , E = 0.08(1) cm -1 for 1, D = -0.38(1) cm -1 , E = 0.11(1) cm -1 for 2, and D = 0.30(3) cm -1 , E = 0.02(1) cm -1 for 3. The exchange couplings were further estimated by DFT calculations, which gave the finest Fe-O-Fe angle of 97.83° for the ferromagnetic-antiferromagnetic crossover.

  8. Amorphous Silica-Promoted Lysine Dimerization: a Thermodynamic Prediction (United States)

    Kitadai, Norio; Nishiuchi, Kumiko; Nishii, Akari; Fukushi, Keisuke


    It has long been suggested that mineral surfaces played a crucial role in the abiotic polymerization of amino acids that preceded the origin of life. Nevertheless, it remains unclear where the prebiotic process took place on the primitive Earth, because the amino acid-mineral interaction and its dependence on environmental conditions have yet to be understood adequately. Here we examined experimentally the adsorption of L-lysine (Lys) and its dimer (LysLys) on amorphous silica over a wide range of pH, ionic strength, adsorbate concentration, and the solid/water ratio, and determined the reaction stoichiometries and the equilibrium constants based on the extended triple-layer model (ETLM). The retrieved ETLM parameters were then used, in combination with the equilibrium constant for the peptide bond formation in bulk water, to calculate the Lys-LysLys equilibrium in the presence of amorphous silica under various aqueous conditions. Results showed that the silica surface favors Lys dimerization, and the influence varies greatly with changing environmental parameters. At slightly alkaline pH (pH 9) in the presence of a dilute NaCl (1 mM), the thermodynamically attainable LysLys from 0.1 mM Lys reached a concentration around 50 times larger than that calculated without silica. Because of the versatility of the ETLM, which has been applied to describe a wide variety of biomolecule-mineral interactions, future experiments with the reported methodology are expected to provide a significant constraint on the plausible geological settings for the condensation of monomers to polymers, and the subsequent chemical evolution of life.

  9. High-resolution resonant magnetic x-ray scattering on TbNi2B2C: Determination of the modulation wave vector in the orthorhombic phase

    International Nuclear Information System (INIS)

    Song, C.; Wermeille, D.; Goldman, A. I.; Canfield, P. C.; Rhee, J. Y.; Harmon, B. N.


    Resonant magnetic x-ray scattering measurements have been performed on a single crystal of TbNi 2 B 2 C to uniquely determine the modulation wave vector in the low-temperature orthorhombic phase. Below the transition temperature of 14.4(±0.1)K, two magnetic satellite peaks develop, centered on (h00) orth charge reflections. Our study shows that the longitudinal modulation of the magnetic moment is along the longer basal plane axes of the orthorhombic phase. Power law fits to the temperature dependence of the structural distortion, a/b-1, and the magnetic scattering intensity result in the same exponent, β, and transition temperature evidencing explicitly that the structural phase transition is magneto-elastic in origin

  10. A new methodology based on ultrasonic attenuation to characterize dynamically recrystallized microstructure in a 15Cr-15Ni-2.2Mo-Ti modified austenitic stainless steel

    International Nuclear Information System (INIS)

    Mandal, S.; Kumar, A.; Sivaprasad, P.V.; Jayakumar, T.; Baldev Raj; Kumar, S.; Samajdar, I.


    In this study, a C-scan ultrasonic imaging system has been employed for imaging the microstructural variations during dynamic recrystallization (DRX) of a 15Cr-15Ni-2.2Mo-Ti modified austenitic stainless steel. Four specimens were forged at 1273 K for different strains in the range of 0.1-0.5. It has been observed that the specimen with 0.2 strain or lower did not show any variation in the amplitude of the first backwall echo. However, at and above 0.3 strain, a visible variation in the C-scan images has been observed. This variation has been attributed to the evolution of fine grains. The formation of fine grains, on the other hand, was related to DRX, as indicated by electron back scattered diffraction (EBSD). (author)

  11. Adsorption of Cs+, Ni2+ and lanthanides onto a kaolinite and Na-montmorillonite up to 1500C: an experimental and modeling study

    International Nuclear Information System (INIS)

    Tertre, E.


    The motivation for this study is to assess the temperature effect on the clay minerals sorption properties. Sorption and desorption of Cs + , Ni 2+ et Ln 3+ onto a montmorillonite and a kaolinite were performed by batch experiments between 25 and 150 C, and in different pH and ionic strengths conditions. Sorption enthalpies varying between 0 and 80 kJ/mol were then calculated. For europium, surface spectroscopic analyses confirmed that the mechanism involved is adsorption, including at 150 C. Moreover, this method allowed us to obtain qualitatively the different adsorption equilibrium occurring during the reaction. An acid/base study of the clay surfaces was performed in order to assess the temperature effect on the surface charge of these minerals. Then, a surface complexation model including edge sites and structural sites was proposed to interpret the acid/base data and the europium sorption data. (author)

  12. Temperature-induced valence transition in EuNi2(Si0.20Ge0.80)2 studied by hard X-ray photoemission spectroscopy

    International Nuclear Information System (INIS)

    Yamamoto, Kazuya; Kamakura, Nozomu; Taguchi, Munetaka; Chainani, Ashish; Takata, Yasutaka; Horiba, Koji; Shin, Shik; Ikenaga, Eiji; Mimura, Kojiro; Shiga, Masayuki; Wada, Hirofumi; Namatame, Hirofumi; Taniguchi, Masaki; Awaji, Mitsuhiro; Takeuchi, Akihisa; Nishino, Yoshinori; Miwa, Daigo; Tamasaku, Kenji; Ishikawa, Tetsuya; Kobayashi, Keisuke


    The temperature-induced mixed valence transition in EuNi 2 (Si 0.20 Ge 0.80 ) 2 has been investigated by hard X-ray (5940 eV) photoemission spectroscopy (HX-PES) for fractured surfaces, with a probing depth larger than 5 nm. The Eu 3d core-level states are studied below and above the critical valence transition temperature, T v = 80 K. The HX-PES spectra at 40 and 120 K show the mixed valence transition, with clear changes in the divalent and trivalent Eu 3d chemically shifted features. The Eu 3d HX-PES spectra indicate a mean valence of 2.70 ± 0.03 at 40 K which changes to 2.40 ± 0.03 at 120 K, in good accordance with the results of bulk Eu III -edge X-ray absorption spectroscopy measurements

  13. Thermal decomposition pathway of undoped and doped zinc layered gallate nanohybrid with Fe 3+, Co 2+ and Ni 2+ to produce mesoporous and high pore volume carbon material (United States)

    Ghotbi, Mohammad Yeganeh; bin Hussein, Mohd Zobir; Yahaya, Asmah Hj; Abd Rahman, Mohd Zaki


    A series of brucite-like materials, undoped and doped zinc layered hydroxide nitrate with 2% (molar) Fe 3+, Co 2+ and Ni 2+ were synthesized. Organic-inorganic nanohybrid material with gallate anion as a guest, and zinc hydroxide nitrate, as an inorganic layered host was prepared by the ion-exchange method. The nanohybrid materials were heat-treated at various temperatures, 400-700 °C. X-ray diffraction, thermal analysis and also Fourier transform infrared results showed that incorporation of the doping agents within the zinc layered hydroxide salt layers has enhanced the heat-resistivity of the nanohybrid materials in the thermal decomposition pathway. Porous carbon materials can be obtained from the heat-treating the nanohybrids at 600 and 700 °C. Calcination of the nanohybrids at 700 °C under nitrogen atmosphere produces mesoporous and high pore volume carbon materials.

  14. Evaluation of rolling contact fatigue of induction heated 13Cr-2Ni-2Mo Stainless steel bar with Si3N4-ball (United States)

    Yadoiwa, Ariyasu; Mizobe, Koshiro; Kida, Katsuyuki


    13Cr % martensitic stainless steels were used in various industry, because they have excellent corrosion resistance and high hardness among other stainless steels. They are also expected as a bearing material, however, the research on rolling contact fatigue (RCF) is not enough. In this study, 13Cr-2Ni-2Mo stainless steels were quenched by induction heating and their RCF lives were evaluated. A Si3N4-ball was used in order to apply higher stress (Pmax = 5.6 GPa) than our previous tests (Pmax=5.3 GPa), in a single-ball RCF testing machine. It was found that the basic life (L10) was 2.20×106 cycles and Median life (L50) was 6.04×106 cycles. In addition, Weibull modulus became higher than the previous tests.

  15. Severe plastic deformation of melt-spun shape memory Ti2NiCu and Ni2MnGa alloys

    International Nuclear Information System (INIS)

    Pushin, Vladimir G.; Korolev, Alexander V.; Kourov, Nikolai I.; Kuntsevich, Tatiana E.; Valiev, Eduard Z.; Yurchenko, Lyudmila I.; Valiev, Ruslan Z.; Gunderov, Dmitrii V.; Zhu, Yuntian T.


    This paper describes the influence of severe plastic deformation (SPD) on the structure, phase transformations, and physical properties of melt-spun Ti 2 NiCu-based and Ni 2 MnGa-based shape memory intermetallic alloys. It was found that the SPD by high pressure torsion (HPT) at room temperature can be effectively used for the synthesis of bulk nanostructured states in these initially submicro-grained or amorphized alloys obtained by melt-spinning method in the form of a ribbon. The subsequent low-temperature annealing of HPT-processed alloys leads to formation of homogeneous ultrafine nano-grained structure. This is connected with a very high degree and high homogeneity of deformation at SPD in the whole volume of deformed samples. (author)

  16. Structural stability of the square flux line lattice in YNi2B2C and LuNi2B2C studied with small angle neutron scattering

    DEFF Research Database (Denmark)

    Eskildsen, M.R.; Gammel, P.L.; Barber, B.P.


    We have studied the flux line lattice in YNi2B2C and LuNi2B2C, the nonmagnetic end members of the borocarbide superconductors using small angle neutron scattering and transport. For fields, H parallel to c, we find a square symmetric lattice which disorders rapidly above H/H-c2 similar to 0.2, well...... below the ''peak effect'' at H/H-c2 = 0.9. The results for H/H-c2 controlled by the tilt modulus c(44). For H/H-c2 > 0.2, the disordering appears to be associated with the field dependence of the shear modulus, C-66....

  17. Marker experiments in growth studies of Ni2Si, Pd2Si, and CrSi2 formed both by thermal annealing and by ion mixing

    International Nuclear Information System (INIS)

    Hung, L.S.; Mayer, J.W.; Pai, C.S.; Lau, S.S.


    Inert markers (evaporated tungsten and silver) were used in growth studies of silicides formed both by thermal annealing and by ion mixing in the Ni/Si, Pd/Si, and Cr/Si systems. The markers were initially imbedded inside silicides and backscattering spectrometry was used to determine the marker displacement after different processing conditions. The results obtained in thermal annealing are quite consistent with that found in previous investigations. Ni is the dominant diffusing species in Ni 2 Si, while Si is the diffusing species in CrSi 2 . In Pd 2 Si, both Pd and Si are moving species with Pd the faster of the two. In contrast, in growth of silicides by ion irradiation Si is the faster diffusing species in all three systems

  18. Microporous Ni@NiO nanoparticles prepared by chemically dealloying Al_3Ni_2@Al nanoparticles as a high microwave absorption material

    International Nuclear Information System (INIS)

    Pang, Yu; Xie, Xiubo; Li, Da; Chou, Wusheng; Liu, Tong


    The Al_3Ni_2@Al nanoparticles (NPs) were prepared from Ni_4_5Al_5_5 master alloy by hydrogen plasma-metal reaction method, and were subsequently dealloyed to produce porous Ni@NiO NPs of 36 nm. The pore size ranges from 0.7 to 1.6 nm, leading to large specific surface area of 69.5 m"2/g and big pore volume of 0.507 cc/g. The saturation magnetization (M_S) and coercivity (H_C) of the microporous Ni@NiO NPs are 11.5 emu/g and 5.2 Oe. They exhibit high microwave absorption performance with a minimum reflection coefficient (RC) of −86.9 dB and an absorption bandwidth of 2.6 GHz (RC≤−10 dB) at thickness of 4.5 mm. The enhanced microwave absorption properties are attributed to the synergistic effect of the magnetic Ni core and dielectric NiO shell, and the micropore architecture. The NPs with micropore morphology and core/shell structure open a new way to modify the microwave absorption performance. - Graphical abstract: The microporous Ni/NiO nanoparticles prepared by chemically dealloying Al_3Ni_2@Al NPs exhibit high microwave absorption intensity (−86.9 dB) and wide absorption bandwidth (2.6 GHz for RC≤−10 dB). - Highlights: • Microporous Ni/NiO nanoparticals were prepared by chemically dealloying method. • They possessed micropores of 0.7–1.6 nm with a surface area of 69.5 m"2/g. • They showed high microwave absorption intensity and wide absorption bandwidth. • Microwave absorption mechanism was explained by micropore and core/shell structures.

  19. First-principles investigations of the five-layer modulated martensitic structure in Ni2Mn(AlxGa1-x) alloys

    International Nuclear Information System (INIS)

    Luo, H.B.; Li, C.M.; Hu, Q.M.; Kulkova, S.E.; Johansson, B.; Vitos, L.; Yang, R.


    In this paper, the five-layer modulated (5M) martensitic structures of Ni 2 Mn(Al x Ga 1-x ), with x = 0, 0.1 and 0.2, are investigated by the use of the exact muffin-tin orbital method in combination with the coherent potential approximation. The 5M martensite is modeled by varying c/a (shear) and wave-like displacements of the atoms on (1 1 0) plane (shuffle) scaled by η according to Martynov and Kokorin (J. Phys. III 2, 739 (1992)). For Ni 2 MnGa, we obtain 5M martensite with equilibrium c/a of 0.92 and η of 0.08, in reasonable agreement with the experiment results (0.94 and 0.06, respectively). c/a and η are linearly coupled to each other. Al-doping increases c/a and decreases η, but the linear c/a ∼ η coupling remains. Comparing the total energies of the 5M martensite and L2 1 austenite, we find that the martensite is more stable than the austenite. Al-doping increases the relative stability of the austenite and finally becomes energetically degenerated with the 5M martensite at an Al atomic fraction (x) of about 0.26. The relative phase stability is analyzed based on the calculated density of states. The calculated total magnetic moments μ 0 as a function of c/a exhibit a maximum around the equilibrium c/a. Al-doping reduces μ 0 .

  20. Effect of quenching temperature on martensite multi-level microstructures and properties of strength and toughness in 20CrNi2Mo steel

    Energy Technology Data Exchange (ETDEWEB)

    Long, Shao-lei [College of Materials Science and Metallurgical Engineering, Guizhou University (China); Guizhou Key Laboratory for Mechanical Behavior and Microstructure of Materials (China); National & Local Joint Engineering Laboratory for High-performance Metal Structure Material and Advanced Manufacturing Technology (China); Liang, Yi-long, E-mail: [College of Materials Science and Metallurgical Engineering, Guizhou University (China); Guizhou Key Laboratory for Mechanical Behavior and Microstructure of Materials (China); National & Local Joint Engineering Laboratory for High-performance Metal Structure Material and Advanced Manufacturing Technology (China); Jiang, Yun [Guizhou Key Laboratory for Mechanical Behavior and Microstructure of Materials (China); National & Local Joint Engineering Laboratory for High-performance Metal Structure Material and Advanced Manufacturing Technology (China); Liang, Yu; Yang, Ming; Yi, Yan-liang [College of Materials Science and Metallurgical Engineering, Guizhou University (China); Guizhou Key Laboratory for Mechanical Behavior and Microstructure of Materials (China); National & Local Joint Engineering Laboratory for High-performance Metal Structure Material and Advanced Manufacturing Technology (China)


    The martensite multi-level microstructures of 20CrNi2Mo steel, which were quenched at the different temperatures of 900–1200 °C and tempered at 200 °C, were investigated by optical microscope (OM), scanning electron microscopy (SEM), electron backscattering diffraction (EBSD) and transmission electron microscopy (TEM), and the relationship between the microstructures and properties of strength and toughness was discussed by the classic formula of Hall–Petch. The results show that the size of prior austenite grain (d{sub r}), martensite packet (d{sub p}) and block (d{sub b}) increase with increasing of the quenching temperature, while the martensite lath (d{sub l}) size is opposite. On another hand, the confusion degree of the martensite packets changes from disorder to order. The boundaries of prior austenite grain, packet, block and the martensite lath are high angle boundaries (HBs) and low angle boundaries (LBs), respectively, and the ratio of the low angle boundaries increase with the quenching temperature by calculating to the multi-level microstructure size with the mathematical model established by myself. In addition, the relationship between the packet/block and strength follows the classical formula of Hall–Petch, and the size of d{sub b} is far lower than the size of d{sub p}, d{sub b} is the effective control unit of the strength. Meanwhile, d{sub l} is the effective control unit of toughness because it strongly impacts the crack initiation and propagation and follows also the Hall-Petch with toughness in 20CrNi2Mo steel.

  1. Microstructural origins of high strength and high ductility in an AlCoCrFeNi2.1 eutectic high-entropy alloy

    International Nuclear Information System (INIS)

    Gao, Xuzhou; Lu, Yiping; Zhang, Bo; Liang, Ningning; Wu, Guanzhong; Sha, Gang; Liu, Jizi; Zhao, Yonghao


    Recent studies indicate that eutectic high-entropy alloys can simultaneously possess high strength and high ductility, which have potential applications in industrial fields. Nevertheless, microstructural origins of the excellent strength–ductility combination remain unclear. In this study, an AlCoCrFeNi 2.1 eutectic high-entropy alloy was prepared with face-centered cubic (FCC)(L1 2 )/body-centered-cubic (BCC)(B2) modulated lamellar structures and a remarkable combination of ultimate tensile strength (1351 MPa) and ductility (15.4%) using the classical casting technique. Post-deformation transmission electron microscopy revealed that the FCC(L1 2 ) phase was deformed in a matter of planar dislocation slip, with a slip system of {111} <110>, and stacking faults due to low stacking fault energy. Due to extreme solute drag, high densities of dislocations are distributed homogeneously at {111} slip plane. In the BCC(B2) phase, some dislocations exist on two {110} slip bands. The atom probe tomography analysis revealed a high density of Cr-enriched nano-precipitates, which strengthened the BCC(B2) phase by Orowan mechanisms. Fracture surface observation revealed a ductile fracture in the FCC(L1 2 ) phase and a brittle-like fracture in the BCC(B2) lamella. The underlying mechanism for the high strength and high ductility of AlCoCrFeNi 2.1 eutectic high-entropy alloy was finally analyzed based on the coupling between the ductile FCC(L1 2 ) and brittle BCC(B2) phases.

  2. Embolus location affects the sensitivity of a rapid quantitative D-dimer assay in the diagnosis of pulmonary embolism

    NARCIS (Netherlands)

    de Monyé, Wouter; Sanson, Bernd-Jan; Mac Gillavry, Melvin R.; Pattynama, Peter M. T.; Büller, Harry R.; van den Berg-Huysmans, Annette A.; Huisman, Menno V.


    D-dimer blood tests have been suggested to rule out pulmonary embolism. Despite evidence of the safety of withholding anticoagulant treatment in patients with suspected pulmonary embolism and a normal D-dimer assay result, clinicians remain reluctant to use a D-dimer assay as a sole diagnostic test.

  3. New developments in porphyrin-like macrocyclic chemistry: a novel family of dibenzotetraaza[14]annulene-based cofacial dimers. (United States)

    Zwoliński, K M; Eilmes, J


    The first known homoleptic cofacial dimers, based on covalently linked dibenzotetraaza[14]annulenes, were synthesized in reasonable 35-40% yields, without recourse to high-dilution techniques. Dinuclear zinc(ii) dimer showed strong binding affinity toward DABCO. Site-selective monometallation of the dimer, triggered by the linkers' structure, was observed, allowing access to heterobimetallic co-receptors.

  4. Ni2+ supported on hydroxyapatite-core@shell γ-Fe2O3 nanoparticles as new and green catalyst for the synthesis of 3,4-dihydropyrimidin-2(1H-ones under solvent-free condition

    Directory of Open Access Journals (Sweden)

    Eshagh Rezaee Nezhad


    Full Text Available The aim of this research is to study Ni2+ supported on hydroxyapatite-core-shell magnetic γ-Fe2O3 nanoparticles (γ-Fe2O3@HAp-Ni2+ as a green and recyclable catalyst for the Biginelli reaction under solvent-free conditions. One-pot multi-component condensation of 1,3-dicarbonyl compounds, urea and aldehydes at 80 oC affords the corresponding compounds in high yields and in short reaction times using γ-Fe2O3@HAp-Ni2+. The catalyst can be readily isolated using an external magnet and no obvious loss of activity was observed when the catalyst was reused in seven consecutive runs. The mean size and the surface morphology of the nanoparticles were characterized by transmission electron microscopy, scanning electron microscope, vibrating sample magnetometry, X-ray powder diffraction and Fourier transform infrared techniques.

  5. In Situ Structural Characterization of Ferric Iron Dimers in Aqueous Solutions

    DEFF Research Database (Denmark)

    Zhu, Mengqiang; Puls, Brendan W.; Frandsen, Cathrine


    The structure of ferric iron (Fe3+) dimers in aqueous solutions has long been debated. In this work, we have determined the dimer structure in situ in aqueous solutions using extended X-ray absorption fine structure (EXAFS) spectroscopy. An Fe K-edge EXAFS analysis of 0.2 M ferric nitrate solutions...... at pH 1.28–1.81 identified a Fe–Fe distance at ∼3.6 Å, strongly indicating that the dimers take the μ-oxo form. The EXAFS analysis also indicates two short Fe–O bonds at ∼1.80 Å and ten long Fe–O bonds at ∼2.08 Å, consistent with the μ-oxo dimer structure. The scattering from the Fe–Fe paths interferes...... confirmed by Mössbauer analyses of analogous quick frozen solutions. This work also explores the electronic structure and the relative stability of the μ-oxo dimer in a comparison to the dihydroxo dimer using density function theory (DFT) calculations. The identification of such dimers in aqueous solutions...

  6. Single-molecule photobleaching reveals increased MET receptor dimerization upon ligand binding in intact cells

    International Nuclear Information System (INIS)

    Dietz, Marina S; Haße, Daniel; Ferraris, Davide M; Göhler, Antonia; Niemann, Hartmut H; Heilemann, Mike


    The human receptor tyrosine kinase MET and its ligand hepatocyte growth factor/scatter factor are essential during embryonic development and play an important role during cancer metastasis and tissue regeneration. In addition, it was found that MET is also relevant for infectious diseases and is the target of different bacteria, amongst them Listeria monocytogenes that induces bacterial uptake through the surface protein internalin B. Binding of ligand to the MET receptor is proposed to lead to receptor dimerization. However, it is also discussed whether preformed MET dimers exist on the cell membrane. To address these issues we used single-molecule fluorescence microscopy techniques. Our photobleaching experiments show that MET exists in dimers on the membrane of cells in the absence of ligand and that the proportion of MET dimers increases significantly upon ligand binding. Our results indicate that partially preformed MET dimers may play a role in ligand binding or MET signaling. The addition of the bacterial ligand internalin B leads to an increase of MET dimers which is in agreement with the model of ligand-induced dimerization of receptor tyrosine kinases.

  7. Chloroplast Preproteins Bind to the Dimer Interface of the Toc159 Receptor during Import1[OPEN (United States)

    Chen, Lih-Jen; Yeh, Yi-Hung; Hsiao, Chwan-Deng


    Most chloroplast proteins are synthesized in the cytosol as higher molecular weight preproteins and imported via the translocons in the outer (TOC) and inner (TIC) envelope membranes of chloroplasts. Toc159 functions as a primary receptor and directly binds preproteins through its dimeric GTPase domain. As a first step toward a molecular understanding of how Toc159 mediates preprotein import, we mapped the preprotein-binding regions on the Toc159 GTPase domain (Toc159G) of pea (Pisum sativum) using cleavage by bound preproteins conjugated with the artificial protease FeBABE and cysteine-cysteine cross-linking. Our results show that residues at the dimer interface and the switch II region of Toc159G are in close proximity to preproteins. The mature portion of preproteins was observed preferentially at the dimer interface, whereas the transit peptide was found at both regions equally. Chloroplasts from transgenic plants expressing engineered Toc159 with a cysteine placed at the dimer interface showed increased cross-linking to bound preproteins. Our data suggest that, during preprotein import, the Toc159G dimer disengages and the dimer interface contacts translocating preproteins, which is consistent with a model in which conformational changes induced by dimer-monomer conversion in Toc159 play a direct role in facilitating preprotein import. PMID:28250068

  8. Dimerization of the voltage-sensing phosphatase controls its voltage-sensing and catalytic activity. (United States)

    Rayaprolu, Vamseedhar; Royal, Perrine; Stengel, Karen; Sandoz, Guillaume; Kohout, Susy C


    Multimerization is a key characteristic of most voltage-sensing proteins. The main exception was thought to be the Ciona intestinalis voltage-sensing phosphatase (Ci-VSP). In this study, we show that multimerization is also critical for Ci-VSP function. Using coimmunoprecipitation and single-molecule pull-down, we find that Ci-VSP stoichiometry is flexible. It exists as both monomers and dimers, with dimers favored at higher concentrations. We show strong dimerization via the voltage-sensing domain (VSD) and weak dimerization via the phosphatase domain. Using voltage-clamp fluorometry, we also find that VSDs cooperate to lower the voltage dependence of activation, thus favoring the activation of Ci-VSP. Finally, using activity assays, we find that dimerization alters Ci-VSP substrate specificity such that only dimeric Ci-VSP is able to dephosphorylate the 3-phosphate from PI(3,4,5)P 3 or PI(3,4)P 2 Our results indicate that dimerization plays a significant role in Ci-VSP function. © 2018 Rayaprolu et al.

  9. The induction and repair of cyclobutane thymidine dimers in human skin

    International Nuclear Information System (INIS)

    Roza, L.; Erasmus Univ., Rotterdam; Vermeulen, W.; Schans, G.P. van der; Lohman, P.H.M.


    The most important detrimental effect of ultraviolet radiation (UV) on the living cell, so far known, is the induction of damage in the DNA. The major photoproducts induced in DNA by UV-C (200-280 nm) and UV-B (280-315 nm) are the cyclobutane-type pyrimidine dimers, which have been implicated in UV-induced mutagenesis and carcinogenesis. Dimer lesions in DNA of cells may be repaired in the dark by a multi-enzyme process (excision repair), or via a light dependent enzymatic reaction known as photoreactivation (phr) which is specific for pyrimidine dimers. Although phr has been found to occur in a wide range of organisms, studies on the presence of phr in mammalian cells have yielded conflicting results. To investigate repair of pyrimidine dimers in human skin cells irradiated in vivo, a specific and sensitive detection method was developed based on a monoclonal antibody directed against thymidine dimers. Application together with a fluorescent immunostaining permits the direct detection of thymidine dimers in human skin cells. The method is used in studies aimed at a better understanding of the role of these lesions in the process of carcinogenesis. A report is given on the isolation and characterization of the antibodies, and their application in a study on the induction of pyrimidine dimers in human skin and on photorepair in cultured cells. 10 refs.; 2 figs

  10. Thermal entanglement in an orthogonal dimer-plaquette chain with alternating Ising–Heisenberg coupling

    International Nuclear Information System (INIS)

    Paulinelli, H G; De Souza, S M; Rojas, Onofre


    In this paper we explore the entanglement in an orthogonal dimer-plaquette Ising–Heisenberg chain, assembled between plaquette edges, also known as orthogonal dimer plaquettes. The quantum entanglement properties involving an infinite chain structure are quite important, not only because the mathematical calculation is cumbersome but also because real materials are well represented by infinite chains. Using the local gauge symmetry of this model, we are able to map onto a simple spin-1 like Ising and spin-1/2 Heisenberg dimer model with single effective ion anisotropy. Thereafter this model can be solved using the decoration transformation and transfer matrix approach. First, we discuss the phase diagram at zero temperature of this model, where we find five ground states, one ferromagnetic, one antiferromagnetic, one triplet–triplet disordered and one triplet–singlet disordered phase, beside a dimer ferromagnetic–antiferromagnetic phase. In addition, we discuss the thermodynamic properties such as entropy, where we display the residual entropy. Furthermore, using the nearest site correlation function it is possible also to analyze the pairwise thermal entanglement for both orthogonal dimers. Additionally, we discuss the threshold temperature of the entangled region as a function of Hamiltonian parameters. We find a quite interesting thin reentrance threshold temperature for one of the dimers, and we also discuss the differences and similarities for both dimers. (paper)

  11. Accuracy of D-Dimers to Rule Out Venous Thromboembolism Events across Age Categories

    Directory of Open Access Journals (Sweden)

    G. Der Sahakian


    Full Text Available Background. Strategies combining pretest clinical assessment and D-dimers measurement efficiently and safely rule out venous thromboembolism events (VTE in low- and intermediate-risk patients. Objectives. As process of ageing is associated with altered concentrations of coagulation markers including an increase in D-dimers levels, we investigated whether D-dimers could reliably rule out VTE across age categories. Method. We prospectively assessed the test performance in 1,004 patients visiting the emergency department during the 6-month period with low or intermediate risk of VTE who also received additional diagnostic procedures. Results. 67 patients had VTE with D-dimers levels above the threshold, and 3 patients displayed D-dimers levels below the threshold. We observed that specificity of D-dimers test decreased in an age-dependent manner. However, sensitivity and negative predictive value remained at very high level in each age category including older patients. Conclusion. We conclude that, even though D-dimers level could provide numerous false positive results in elderly patients, its high sensitivity could reliably help physicians to exclude the diagnosis of VTE in every low- and intermediate-risk patient.

  12. Morphological and physiological retinal degeneration induced by intravenous delivery of vitamin A dimers in rabbits

    Directory of Open Access Journals (Sweden)

    Jackie Penn


    Full Text Available The eye uses vitamin A as a cofactor to sense light and, during this process, some vitamin A molecules dimerize, forming vitamin A dimers. A striking chemical signature of retinas undergoing degeneration in major eye diseases such as age-related macular degeneration (AMD and Stargardt disease is the accumulation of these dimers in the retinal pigment epithelium (RPE and Bruch’s membrane (BM. However, it is not known whether dimers of vitamin A are secondary symptoms or primary insults that drive degeneration. Here, we present a chromatography-free method to prepare gram quantities of the vitamin A dimer, A2E, and show that intravenous administration of A2E to the rabbit results in retinal degeneration. A2E-damaged photoreceptors and RPE cells triggered inflammation, induced remolding of the choroidal vasculature and triggered a decline in the retina’s response to light. Data suggest that vitamin A dimers are not bystanders, but can be primary drivers of retinal degeneration. Thus, preventing dimer formation could be a preemptive strategy to address serious forms of blindness.

  13. Structural features of the KPI domain control APP dimerization, trafficking, and processing. (United States)

    Ben Khalifa, Naouel; Tyteca, Donatienne; Marinangeli, Claudia; Depuydt, Mathieu; Collet, Jean-François; Courtoy, Pierre J; Renauld, Jean-Christophe; Constantinescu, Stefan; Octave, Jean-Noël; Kienlen-Campard, Pascal


    The two major isoforms of human APP, APP695 and APP751, differ by the presence of a Kunitz-type protease inhibitor (KPI) domain in the extracellular region. APP processing and function is thought to be regulated by homodimerization. We used bimolecular fluorescence complementation (BiFC) to study dimerization of different APP isoforms and mutants. APP751 was found to form significantly more homodimers than APP695. Mutation of dimerization motifs in the TM domain did not affect fluorescence complementation, but native folding of KPI is critical for APP751 homodimerization. APP751 and APP695 dimers were mostly localized at steady state in the Golgi region, suggesting that most of the APP751 and 695 dimers are in the secretory pathway. Mutation of the KPI led to the retention of the APP homodimers in the endoplasmic reticulum. We finally showed that APP751 is more efficiently processed through the nonamyloidogenic pathway than APP695. These findings provide new insight on the particular role of KPI domain in APP dimerization. The correlation observed between dimerization, subcellular localization, and processing suggests that dimerization acts as an efficient regulator of APP trafficking in the secretory compartments that has major consequences on its processing.

  14. Antiviral activity of α-helical stapled peptides designed from the HIV-1 capsid dimerization domain

    Directory of Open Access Journals (Sweden)

    Cowburn David


    Full Text Available Abstract Background The C-terminal domain (CTD of HIV-1 capsid (CA, like full-length CA, forms dimers in solution and CTD dimerization is a major driving force in Gag assembly and maturation. Mutations of the residues at the CTD dimer interface impair virus assembly and render the virus non-infectious. Therefore, the CTD represents a potential target for designing anti-HIV-1 drugs. Results Due to the pivotal role of the dimer interface, we reasoned that peptides from the α-helical region of the dimer interface might be effective as decoys to prevent CTD dimer formation. However, these small peptides do not have any structure in solution and they do not penetrate cells. Therefore, we used the hydrocarbon stapling technique to stabilize the α-helical structure and confirmed by confocal microscopy that this modification also made these peptides cell-penetrating. We also confirmed by using isothermal titration calorimetry (ITC, sedimentation equilibrium and NMR that these peptides indeed disrupt dimer formation. In in vitro assembly assays, the peptides inhibited mature-like virus particle formation and specifically inhibited HIV-1 production in cell-based assays. These peptides also showed potent antiviral activity against a large panel of laboratory-adapted and primary isolates, including viral strains resistant to inhibitors of reverse transcriptase and protease. Conclusions These preliminary data serve as the foundation for designing small, stable, α-helical peptides and small-molecule inhibitors targeted against the CTD dimer interface. The observation that relatively weak CA binders, such as NYAD-201 and NYAD-202, showed specificity and are able to disrupt the CTD dimer is encouraging for further exploration of a much broader class of antiviral compounds targeting CA. We cannot exclude the possibility that the CA-based peptides described here could elicit additional effects on virus replication not directly linked to their ability to bind

  15. Dimerization of the Glucan Phosphatase Laforin Requires the Participation of Cysteine 329 (United States)

    Sánchez-Martín, Pablo; Raththagala, Madushi; Bridges, Travis M.; Husodo, Satrio; Gentry, Matthew S.; Sanz, Pascual; Romá-Mateo, Carlos


    Laforin, encoded by a gene that is mutated in Lafora Disease (LD, OMIM 254780), is a modular protein composed of a carbohydrate-binding module and a dual-specificity phosphatase domain. Laforin is the founding member of the glucan-phosphatase family and regulates the levels of phosphate present in glycogen. Multiple reports have described the capability of laforin to form dimers, although the function of these dimers and their relationship with LD remains unclear. Recent evidence suggests that laforin dimerization depends on redox conditions, suggesting that disulfide bonds are involved in laforin dimerization. Using site-directed mutagenesis we constructed laforin mutants in which individual cysteine residues were replaced by serine and then tested the ability of each protein to dimerize using recombinant protein as well as a mammalian cell culture assay. Laforin-Cys329Ser was the only Cys/Ser mutant unable to form dimers in both assays. We also generated a laforin truncation lacking the last three amino acids, laforin-Cys329X, and this truncation also failed to dimerize. Interestingly, laforin-Cys329Ser and laforin-Cys329X were able to bind glucans, and maintained wild type phosphatase activity against both exogenous and biologically relevant substrates. Furthermore, laforin-Cys329Ser was fully capable of participating in the ubiquitination process driven by a laforin-malin complex. These results suggest that dimerization is not required for laforin phosphatase activity, glucan binding, or for the formation of a functional laforin-malin complex. Cumulatively, these results suggest that cysteine 329 is specifically involved in the dimerization process of laforin. Therefore, the C329S mutant constitutes a valuable tool to analyze the physiological implications of laforin’s oligomerization. PMID:23922729

  16. Base Pair Opening in a Deoxynucleotide Duplex Containing a cis-syn Thymine Cyclobutane Dimer Lesion (United States)

    Wenke, Belinda B.; Huiting, Leah N.; Frankel, Elisa B.; Lane, Benjamin F.; Núñez, Megan E.


    The cis-syn thymine cyclobutane dimer is a DNA photoproduct implicated in skin cancer. We compared the stability of individual base pairs in thymine dimer-containing duplexes to undamaged parent 10-mer duplexes. UV melting thermodynamic measurements, CD spectroscopy, and 2D NOESY NMR spectroscopy confirm that the thymine dimer lesion is locally and moderately destabilizing within an overall B-form duplex conformation. We measured the rates of exchange of individual imino protons by NMR using magnetization transfer from water and determined the equilibrium constant for the opening of each base pair Kop. In the normal duplex Kop decreases from the frayed ends of the duplex toward the center, such that the central TA pair is the most stable with a Kop of 8×10−7. In contrast, base pair opening at the 5’T of the thymine dimer is facile. The 5’T of the dimer has the largest equilibrium constant (Kop =3×10−4) in its duplex, considerably larger than even the frayed penultimate base pairs. Notably, base pairing by the 3’T of the dimer is much more stable than by the 5’T, indicating that the predominant opening mechanism for the thymine dimer lesion is not likely to be flipping out into solution as a single unit. The dimer asymmetrically affects the stability of the duplex in its vicinity, destabilizing base pairing on its 5’ side more than on the 3’ side. The striking differences in base pair opening between parent and dimer duplexes occur independently of the duplex-single strand melting transitions. PMID:24328089

  17. SOXE transcription factors form selective dimers on non-compact DNA motifs through multifaceted interactions between dimerization and high-mobility group domains. (United States)

    Huang, Yong-Heng; Jankowski, Aleksander; Cheah, Kathryn S E; Prabhakar, Shyam; Jauch, Ralf


    The SOXE transcription factors SOX8, SOX9 and SOX10 are master regulators of mammalian development directing sex determination, gliogenesis, pancreas specification and neural crest development. We identified a set of palindromic SOX binding sites specifically enriched in regulatory regions of melanoma cells. SOXE proteins homodimerize on these sequences with high cooperativity. In contrast to other transcription factor dimers, which are typically rigidly spaced, SOXE group proteins can bind cooperatively at a wide range of dimer spacings. Using truncated forms of SOXE proteins, we show that a single dimerization (DIM) domain, that precedes the DNA binding high mobility group (HMG) domain, is sufficient for dimer formation, suggesting that DIM : HMG rather than DIM:DIM interactions mediate the dimerization. All SOXE members can also heterodimerize in this fashion, whereas SOXE heterodimers with SOX2, SOX4, SOX6 and SOX18 are not supported. We propose a structural model where SOXE-specific intramolecular DIM:HMG interactions are allosterically communicated to the HMG of juxtaposed molecules. Collectively, SOXE factors evolved a unique mode to combinatorially regulate their target genes that relies on a multifaceted interplay between the HMG and DIM domains. This property potentially extends further the diversity of target genes and cell-specific functions that are regulated by SOXE proteins.

  18. SOXE transcription factors form selective dimers on non-compact DNA motifs through multifaceted interactions between dimerization and high-mobility group domains (United States)

    Huang, Yong-Heng; Jankowski, Aleksander; Cheah, Kathryn S. E.; Prabhakar, Shyam; Jauch, Ralf


    The SOXE transcription factors SOX8, SOX9 and SOX10 are master regulators of mammalian development directing sex determination, gliogenesis, pancreas specification and neural crest development. We identified a set of palindromic SOX binding sites specifically enriched in regulatory regions of melanoma cells. SOXE proteins homodimerize on these sequences with high cooperativity. In contrast to other transcription factor dimers, which are typically rigidly spaced, SOXE group proteins can bind cooperatively at a wide range of dimer spacings. Using truncated forms of SOXE proteins, we show that a single dimerization (DIM) domain, that precedes the DNA binding high mobility group (HMG) domain, is sufficient for dimer formation, suggesting that DIM : HMG rather than DIM:DIM interactions mediate the dimerization. All SOXE members can also heterodimerize in this fashion, whereas SOXE heterodimers with SOX2, SOX4, SOX6 and SOX18 are not supported. We propose a structural model where SOXE-specific intramolecular DIM:HMG interactions are allosterically communicated to the HMG of juxtaposed molecules. Collectively, SOXE factors evolved a unique mode to combinatorially regulate their target genes that relies on a multifaceted interplay between the HMG and DIM domains. This property potentially extends further the diversity of target genes and cell-specific functions that are regulated by SOXE proteins. PMID:26013289

  19. Characterization of topological phases of dimerized Kitaev chain via edge correlation functions (United States)

    Wang, Yucheng; Miao, Jian-Jian; Jin, Hui-Ke; Chen, Shu


    We study analytically topological properties of a noninteracting modified dimerized Kitaev chain and an exactly solvable interacting dimerized Kitaev chain under open boundary conditions by analyzing two introduced edge correlation functions. The interacting dimerized Kitaev chain at the symmetry point Δ =t and the chemical potential μ =0 can be exactly solved by applying two Jordan-Wigner transformations and a spin rotation, which permits us to calculate the edge correlation functions analytically. We demonstrate that the two edge correlation functions can be used to characterize the trivial, Su-Schrieffer-Heeger-like topological and topological superconductor phases of both the noninteracting and interacting systems and give their phase diagrams.

  20. Structure of the dimeric form of CTP synthase from Sulfolobus solfataricus

    DEFF Research Database (Denmark)

    Lauritsen, Iben; Willemoës, Martin; Jensen, Kaj Frank


    CTP synthase catalyzes the last committed step in de novo pyrimidine-nucleotide biosynthesis. Active CTP synthase is a tetrameric enzyme composed of a dimer of dimers. The tetramer is favoured in the presence of the substrate nucleotides ATP and UTP; when saturated with nucleotide, the tetramer...... completely dominates the oligomeric state of the enzyme. Furthermore, phosphorylation has been shown to regulate the oligomeric states of the enzymes from yeast and human. The crystal structure of a dimeric form of CTP synthase from Sulfolobus solfataricus has been determined at 2.5 Å resolution...

  1. Breaking symmetry in the structure determination of (large) symmetric protein dimers

    Energy Technology Data Exchange (ETDEWEB)

    Gaponenko, Vadim; Altieri, Amanda S.; Li, Jess; Byrd, R. Andrew [National Cancer Institute, Structural Biophysics Laboratory (United States)], E-mail:


    We demonstrate a novel methodology to disrupt the symmetry in the NMR spectra of homodimers. A paramagnetic probe is introduced sub-stoichiometrically to create an asymmetric system with the paramagnetic probe residing on only one monomer within the dimer. This creates sufficient magnetic anisotropy for resolution of symmetry-related overlapped resonances and, consequently, detection of pseudocontact shifts and residual dipolar couplings specific to each monomeric component. These pseudocontact shifts can be readily incorporated into existing structure refinement calculations and enable determination of monomer orientation within the dimeric protein. This methodology can be widely used for solution structure determination of symmetric dimers.

  2. Alignment and Imaging of the CS2 Dimer Inside Helium Nanodroplets (United States)

    Pickering, James D.; Shepperson, Benjamin; Hübschmann, Bjarke A. K.; Thorning, Frederik; Stapelfeldt, Henrik


    The carbon disulphide (CS2) dimer is formed inside He nanodroplets and identified using fs laser-induced Coulomb explosion, by observing the CS2+ ion recoil velocity. It is then shown that a 160 ps moderately intense laser pulse can align the dimer in advantageous spatial orientations which allow us to determine the cross-shaped structure of the dimer by analysis of the correlations between the emission angles of the nascent CS2+ and S+ ions, following the explosion process. Our method will enable fs time-resolved structural imaging of weakly bound molecular complexes during conformational isomerization, including formation of exciplexes.

  3. Analytical expressions for the correlation function of a hard sphere dimer fluid (United States)

    Kim, Soonho; Chang, Jaeeon; Kim, Hwayong

    A closed form expression is given for the correlation function of a hard sphere dimer fluid. A set of integral equations is obtained from Wertheim's multidensity Ornstein-Zernike integral equation theory with Percus-Yevick approximation. Applying the Laplace transformation method to the integral equations and then solving the resulting equations algebraically, the Laplace transforms of the individual correlation functions are obtained. By the inverse Laplace transformation, the radial distribution function (RDF) is obtained in closed form out to 3D (D is the segment diameter). The analytical expression for the RDF of the hard dimer should be useful in developing the perturbation theory of dimer fluids.

  4. Giant magnetic anisotropy of rare-earth adatoms and dimers adsorbed by graphene oxide. (United States)

    Zhang, Kai-Cheng; Li, Yong-Feng; Liu, Yong; Zhu, Yan; Shi, Li-Bin


    Nowadays, transition-metal adatoms and dimers with giant magnetic anisotropy have attracted much attention due to their potential applications in data storage, spintronics and quantum computations. Using density-functional calculations, we investigated the magnetic anisotropy of the rare-earth adatoms and dimers adsorbed by graphene oxide. Our calculations reveal that the adatoms of Tm, Er and Sm possess giant magnetic anisotropy, typically larger than 40 meV. When the dimers of (Tm,Er,Sm)-Ir are adsorbed onto graphene oxide, the magnetic anisotropy even exceeds 200 meV. The magnetic anisotropy can be tuned by the external electric field as well as the environment.

  5. Experimental Observation of Strongly Bound Dimers of Sulfuric Acid: Application to Nucleation in the Atmosphere

    DEFF Research Database (Denmark)

    Petaja, Tuukka; Sipila, Mikko; Paasonen, Pauli


    rate was clearly higher than the measured new particle formation rate at similar to 1.5 nmsuggesting that the rate limiting step for the nucleation takes place after the dimerization step. The quantum chemical calculations suggested that even in the ultraclean conditions there exist (a) stabilizing...... compound(s) with (a) concentration(s) high enough to prevent the dimer evaporation. Such a stabilizing compound should be abundant enough in any natural environment and would therefore not limit the formation of sulfuric acid dimers in the atmosphere....

  6. Spin Quantum Tunneling via Entangled States in a Dimer of Exchange-Coupled Single-Molecule Magnets (United States)

    Tiron, R.; Wernsdorfer, W.; Foguet-Albiol, D.; Aliaga-Alcalde, N.; Christou, G.


    A new family of supramolecular, antiferromagnetically exchange-coupled dimers of single-molecule magnets (SMMs) has recently been reported. Each SMM acts as a bias on its neighbor, shifting the quantum tunneling resonances of the individual SMMs. Hysteresis loop measurements on a single crystal of SMM dimers have now established quantum tunneling of the magnetization via entangled states of the dimer. This shows that the dimer really does behave as a quantum mechanically coupled dimer, and also allows the measurement of the longitudinal and transverse superexchange coupling constants.

  7. Study of molybdenum(VI) dimerization equilibrium in strongly acidic medium

    International Nuclear Information System (INIS)

    Esbelin, E.


    Molybdenum (VI) was investigated spectro-photometrically in non complexing and strongly acidic medium for the first time by Krumenacker. Cationic species of molybdenum were identified by electrophoresis on cellulose paper in highly acidic solutions. From these early results using absorption spectrophotometry, Krumenacker postulated the condensation of molybdenum in this medium. He studied the polymeric species by measuring diffusion coefficients and identified the polymeric form as a dimer. He described the system by equations (1) and (2). Cruywagen later added two equations (3) and (4) to supplement the description of the system. The aim of this work was to re-examine the conditional dimerization equilibrium between the various species of molybdenum(VI) in strongly acid medium by focussing on the influence of the medium. All Mo solution concentrations were analyzed by ICP-AES. Absorbance of the solutions were measured with a VARIAN model CARY5 spectrophotometer in double beam mode with air as reference; blank solutions contained all reagents except molybdenum. The quartz cell path length was 1 mm. The dimerization of monomeric molybdenum(VI) was investigated spectro-photometrically at perchloric acid concentrations of 0.5, 1.0, 2.0 and 3 M at 25 deg C. Two absorption bands at 215 and 245 nm were observed and attributed to monomeric and dimeric forms respectively. The variations in the conditional molar absorption coefficient of molybdenum with total molybdenum(VI) concentration is indicative of several molybdenum forms involved in the total absorbance. Dimerization equilibrium is defined by equation (5). By using the additivity of absorbance and mass conservation of molybdenum, a descriptive equation of the 'spectrochemical' system is developed. This equation is linearized into two forms (6) et (7). From them, two refinement methods were used to estimate the conditional dimerization constant K' d for various medium concentrations. This numerical procedure offers

  8. Aberrant phenotypes of transgenic mice expressing dimeric human erythropoietin

    Directory of Open Access Journals (Sweden)

    Yun Seong-Jo


    Full Text Available Abstract Background Dimeric human erythropoietin (dHuEPO peptides are reported to exhibit significantly higher biological activity than the monomeric form of recombinant EPO. The objective of this study was to produce transgenic (tg mice expressing dHuEPO and to investigate the characteristics of these mice. Methods A dHuEPO-expressing vector under the control of the goat beta-casein promoter, which produced a dimer of human EPO molecules linked by a 2-amino acid peptide linker (Asp-Ile, was constructed and injected into 1-cell fertilized embryos by microinjection. Mice were screened using genomic DNA samples obtained from tail biopsies. Blood samples were obtained by heart puncture using heparinized tubes, and hematologic parameters were assessed. Using the microarray analysis tool, we analyzed differences in gene expression in the spleens of tg and control mice. Results A high rate of spontaneous abortion or death of the offspring was observed in the recipients of dHuEPO embryos. We obtained 3 founder lines (#4, #11, and #47 of tg mice expressing the dHuEPO gene. However, only one founder line showed stable germline integration and transmission, subsequently establishing the only transgenic line (#11. We obtained 2 F1 mice and 3 F2 mice from line #11. The dHuEPO protein could not be obtained because of repeated spontaneous abortions in the tg mice. Tg mice exhibited symptoms such as short lifespan and abnormal blood composition. The red blood cell count, white blood cell count, and hematocrit levels in the tg mice were remarkably higher than those in the control mice. The spleens of the tg mice (F1 and F2 females were 11- and -21-fold larger than those of the control mice. Microarray analysis revealed 2,672 spleen-derived candidate genes; more genes were downregulated than upregulated (849/764. Reverse transcriptase-polymerase chain reaction (RT-PCR and quantitative real-time PCR (qRT-PCR were used for validating the results of the microarray

  9. Analysis of the dimerized Sb/Si(001)-(2x1) surface by x-ray standing waves

    International Nuclear Information System (INIS)

    Lyman, P.F.; Qian, Y.; Bedzyk, M.J.


    X-ray standing wave measurements were undertaken to study the bonding position of Sb adatoms on the Sb-saturated Si(001)-(2x1) surface. Using the (004) and (022) Bragg reflections, the authors find that the Sb atoms form dimers, and that the center of the Sb ad-dimers lies 1.64 angstrom above the bulk-like Si(004) surface atomic plane. These in-plane results are compared to two structural models consisting of dimers whose bonds are parallel to the surface plane and whose centers are either shifted or unshifted (parallel to the dimer bond direction) relative to the underlying substrate planes. The authors thus find two special cases consistent with these data: one with symmetric (unshifted) dimers having a dimer bond length of 2.81 angstrom, and the other with midpoint-shifted dimers, having a bond length of 2.88 angstrom and a lateral shift of 0.21 angstrom

  10. Electronic structure and chemical bond in technetium dimer

    International Nuclear Information System (INIS)

    Klyagina, A.P.; Fursova, V.D.; Levin, A.A.; Gutsev, G.L.


    DV-X α method is used to study electron structure and peculiarities of chemical bond in Tc 2 and Tc 2 2+ dimers. Electron state characteristics are calculated in the basis of numerical Hartree-Fock functions for d 6 s 1 - and d 5 s 2 -configurations of Tc atom and for Tc 2 2+ ion d 5 s 1 -configuration. Disposition order for valence MO in Tc and Tc 2 2+ calculated for the given configurations is presented. It is shown that quinary bond with π u 4 dσ g 2 σ g 4 sσ g 2 δ u 2 configuration corresponds to the ground state of Tc 2 molecule. In Tc 2 some weakening of binding for π- and δ-orbitals and strengthening of total σ-binding in comparison with Mo 2 takes place. In Tc + and Tc 2+ MO composition is slightly changed, but a shift of 2σ-MO relatively MO consisting of d-AO is occured

  11. Surface hopping simulation of vibrational predissociation of methanol dimer (United States)

    Jiang, Ruomu; Sibert, Edwin L.


    The mixed quantum-classical surface hopping method is applied to the vibrational predissociation of methanol dimer, and the results are compared to more exact quantum calculations. Utilizing the vibrational SCF basis, the predissociation problem is cast into a curve crossing problem between dissociative and quasibound surfaces with different vibrational character. The varied features of the dissociative surfaces, arising from the large amplitude OH torsion, generate rich predissociation dynamics. The fewest switches surface hopping algorithm of Tully [J. Chem. Phys. 93, 1061 (1990), 10.1063/1.459170] is applied to both diabatic and adiabatic representations. The comparison affords new insight into the criterion for selecting the suitable representation. The adiabatic method's difficulty with low energy trajectories is highlighted. In the normal crossing case, the diabatic calculations yield good results, albeit showing its limitation in situations where tunneling is important. The quadratic scaling of the rates on coupling strength is confirmed. An interesting resonance behavior is identified and is dealt with using a simple decoherence scheme. For low lying dissociative surfaces that do not cross the quasibound surface, the diabatic method tends to overestimate the predissociation rate whereas the adiabatic method is qualitatively correct. Analysis reveals the major culprits involve Rabi-like oscillation, treatment of classically forbidden hops, and overcoherence. Improvements of the surface hopping results are achieved by adopting a few changes to the original surface hopping algorithms.

  12. Ising tricriticality in the extended Hubbard model with bond dimerization (United States)

    Fehske, Holger; Ejima, Satoshi; Lange, Florian; Essler, Fabian H. L.

    We explore the quantum phase transition between Peierls and charge-density-wave insulating states in the one-dimensional, half-filled, extended Hubbard model with explicit bond dimerization. We show that the critical line of the continuous Ising transition terminates at a tricritical point, belonging to the universality class of the tricritical Ising model with central charge c=7/10. Above this point, the quantum phase transition becomes first order. Employing a numerical matrix-product-state based (infinite) density-matrix renormalization group method we determine the ground-state phase diagram, the spin and two-particle charge excitations gaps, and the entanglement properties of the model with high precision. Performing a bosonization analysis we can derive a field description of the transition region in terms of a triple sine-Gordon model. This allows us to derive field theory predictions for the power-law (exponential) decay of the density-density (spin-spin) and bond-order-wave correlation functions, which are found to be in excellent agreement with our numerical results. This work was supported by Deutsche Forschungsgemeinschaft (Germany), SFB 652, project B5, and by the EPSRC under Grant No. EP/N01930X/1 (FHLE).

  13. Photoinduced High-Frequency Charge Oscillations in Dimerized Systems (United States)

    Yonemitsu, Kenji


    Photoinduced charge dynamics in dimerized systems is studied on the basis of the exact diagonalization method and the time-dependent Schrödinger equation for a one-dimensional spinless-fermion model at half filling and a two-dimensional model for κ-(bis[ethylenedithio]tetrathiafulvalene)2X [κ-(BEDT-TTF)2X] at three-quarter filling. After the application of a one-cycle pulse of a specifically polarized electric field, the charge densities at half of the sites of the system oscillate in the same phase and those at the other half oscillate in the opposite phase. For weak fields, the Fourier transform of the time profile of the charge density at any site after photoexcitation has peaks for finite-sized systems that correspond to those of the steady-state optical conductivity spectrum. For strong fields, these peaks are suppressed and a new peak appears on the high-energy side, that is, the charge densities mainly oscillate with a single frequency, although the oscillation is eventually damped. In the two-dimensional case without intersite repulsion and in the one-dimensional case, this frequency corresponds to charge-transfer processes by which all the bonds connecting the two classes of sites are exploited. Thus, this oscillation behaves as an electronic breathing mode. The relevance of the new peak to a recently found reflectivity peak in κ-(BEDT-TTF)2X after photoexcitation is discussed.

  14. Self-Assembling Multifunctional Peptide Dimers for Gene Delivery Systems

    Directory of Open Access Journals (Sweden)

    Kitae Ryu


    Full Text Available Self-assembling multifunctional peptide was designed for gene delivery systems. The multifunctional peptide (MP consists of cellular penetrating peptide moiety (R8, matrix metalloproteinase-2 (MMP-2 specific sequence (GPLGV, pH-responsive moiety (H5, and hydrophobic moiety (palmitic acid (CR8GPLGVH5-Pal. MP was oxidized to form multifunctional peptide dimer (MPD by DMSO oxidation of thiols in terminal cysteine residues. MPD could condense pDNA successfully at a weight ratio of 5. MPD itself could self-assemble into submicron micelle particles via hydrophobic interaction, of which critical micelle concentration is about 0.01 mM. MPD showed concentration-dependent but low cytotoxicity in comparison with PEI25k. MPD polyplexes showed low transfection efficiency in HEK293 cells expressing low level of MMP-2 but high transfection efficiency in A549 and C2C12 cells expressing high level of MMP-2, meaning the enhanced transfection efficiency probably due to MMP-induced structural change of polyplexes. Bafilomycin A1-treated transfection results suggest that the transfection of MPD is mediated via endosomal escape by endosome buffering ability. These results show the potential of MPD for MMP-2 targeted gene delivery systems due to its multifunctionality.

  15. Study of ground state optical transfer for ultracold alkali dimers (United States)

    Bouloufa-Maafa, Nadia; Londono, Beatriz; Borsalino, Dimitri; Vexiau, Romain; Mahecha, Jorge; Dulieu, Olivier; Luc-Koenig, Eliane


    Control of molecular states by laser pulses offer promising potential applications. The manipulation of molecules by external fields requires precise knowledge of the molecular structure. Our motivation is to perform a detailed analysis of the spectroscopic properties of alkali dimers, with the aim to determine efficient optical paths to form molecules in the absolute ground state and to determine the optimal parameters of the optical lattices where those molecules are manipulated to avoid losses by collisions. To this end, we use state of the art molecular potentials, R-dependent spin-orbit coupling and transition dipole moment to perform our calculations. R-dependent SO coupling are of crucial importance because the transitions occur at internuclear distances where they are affected by this R-dependence. Efficient schemes to transfer RbCs, KRb and KCs to the absolute ground state as well as the optimal parameters of the optical lattices will be presented. This work was supported in part by ``Triangle de la Physique'' under contract 2008-007T-QCCM (Quantum Control of Cold Molecules).

  16. Roughness effect on the efficiency of dimer antenna based biosensor

    Directory of Open Access Journals (Sweden)

    D. Barchiesi


    Full Text Available The fabrication process of nanodevices is continually improved. However, most of the nanodevices, such as biosensors present rough surfaces with mean roughness of some nanometers even if the deposition rate of material is more controlled. The effect of roughness on performance of biosensors was fully addressed for plane biosensors and gratings, but rarely addressed for biosensors based on Local Plasmon Resonance. The purpose of this paper is to evaluate numerically the influence of nanometric roughness on the efficiency of a dimer nano-biosensor (two levels of roughness are considered. Therefore, we propose a general numerical method, that can be applied to any other nanometric shape, to take into account the roughness in a three dimensional model. The study focuses on both the far-field, which corresponds to the experimental detected data, and the near-field, responsible for exciting and then detecting biological molecules. The results suggest that the biosensor efficiency is highly sensitive to the surface roughness. The roughness can produce important shifts of the extinction efficiency peak and a decrease of its amplitude resulting from changes in the distribution of near-field and absorbed electric field intensities.

  17. Preparation of gold nanoparticle dimers via streptavidin-induced interlinking

    International Nuclear Information System (INIS)

    Zon, Vera B.; Sachsenhauser, Matthias; Rant, Ulrich


    There is great interest in establishing efficient means of organizing nanoparticles into complex structures, especially in fields like nano-optical devices. One of the demonstrated routes uses biomolecular scaffolds, like the streptavidin–biotin system, to deterministically separate and structure particle complexes. However, controlled formation of streptavidin-linked nanoparticle dimers or trimers is challenging, and large aggregates are often formed under conditions that are difficult to regulate. Here, we studied the aggregates and interlinking kinetics of biotin-functionalized 20 nm gold nanoparticles in the presence of the interlinking protein, streptavidin. We found two different protein-linker concentration regions where small stable particle aggregates are formed: when the protein and nanoparticle concentrations are similar and when the protein to nanoparticle concentration ratio exceeds intermediate concentrations (10:1–100:1) that promote precipitation of large aggregates. We attribute this behavior to the limited availability of free-linker molecules and the limited availability of free ligand (biotin) on the particle surface for low and high protein concentrations, respectively. Furthermore, we show that the product can be additionally enriched up to 25 % through either centrifugation in sucrose or size-exclusion chromatography. These results provide additional understanding into the assembly of ligand-functionalized nanoparticles with water-soluble linkers and provide a facile way to produce well-defined small aggregates for potential use in, for instance, surface-enhanced spectroscopy

  18. Bright Solitons in a PT-Symmetric Chain of Dimers

    Directory of Open Access Journals (Sweden)

    Omar B. Kirikchi


    Full Text Available We study the existence and stability of fundamental bright discrete solitons in a parity-time- (PT- symmetric coupler composed by a chain of dimers that is modelled by linearly coupled discrete nonlinear Schrödinger equations with gain and loss terms. We use a perturbation theory for small coupling between the lattices to perform the analysis, which is then confirmed by numerical calculations. Such analysis is based on the concept of the so-called anticontinuum limit approach. We consider the fundamental onsite and intersite bright solitons. Each solution has symmetric and antisymmetric configurations between the arms. The stability of the solutions is then determined by solving the corresponding eigenvalue problem. We obtain that both symmetric and antisymmetric onsite mode can be stable for small coupling, in contrast to the reported continuum limit where the antisymmetric solutions are always unstable. The instability is either due to the internal modes crossing the origin or the appearance of a quartet of complex eigenvalues. In general, the gain-loss term can be considered parasitic as it reduces the stability region of the onsite solitons. Additionally, we analyse the dynamic behaviour of the onsite and intersite solitons when unstable, where typically it is either in the form of travelling solitons or soliton blow-ups.

  19. Kinase activation through dimerization by human SH2-B. (United States)

    Nishi, Masahiro; Werner, Eric D; Oh, Byung-Chul; Frantz, J Daniel; Dhe-Paganon, Sirano; Hansen, Lone; Lee, Jongsoon; Shoelson, Steven E


    The isoforms of SH2-B, APS, and Lnk form a family of signaling proteins that have been described as activators, mediators, or inhibitors of cytokine and growth factor signaling. We now show that the three alternatively spliced isoforms of human SH2-B readily homodimerize in yeast two-hybrid and cellular transfections assays, and this is mediated specifically by a unique domain in its amino terminus. Consistent with previous reports, we further show that the SH2 domains of SH2-B and APS bind JAK2 at Tyr813. These findings suggested a model in which two molecules of SH2-B or APS homodimerize with their SH2 domains bound to two JAK2 molecules, creating heterotetrameric JAK2-(SH2-B)2-JAK2 or JAK2-(APS)2-JAK2 complexes. We further show that APS and SH2-B isoforms heterodimerize. At lower levels of SH2-B or APS expression, dimerization approximates two JAK2 molecules to induce transactivation. At higher relative concentrations of SH2-B or APS, kinase activation is blocked. SH2-B or APS homodimerization and SH2-B/APS heterodimerization thus provide direct mechanisms for activating and inhibiting JAK2 and other kinases from the inside of the cell and for potentiating or attenuating cytokine and growth factor receptor signaling when ligands are present.

  20. Phosphorous dimerization in GaP high-pressure polymorph

    Energy Technology Data Exchange (ETDEWEB)

    Lavina, Barbara [Univ. of Nevada, Las Vegas, NV (United States). High Pressure Science and Engineering Center (HiPSEC), Dept. of Physics and Astronomy; Kim, Eunja [Univ. of Nevada, Las Vegas, NV (United States). Dept. of Physics and Astronomy; Cynn, Hyunchae [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Weck, Philippe F [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Seaborg, Kelly [Univ. of Nevada, Las Vegas, NV (United States). High Pressure Science and Engineering Center (HiPSEC), Dept. of Physics and Astronomy; Siska, Emily [Univ. of Nevada, Las Vegas, NV (United States). High Pressure Science and Engineering Center (HiPSEC); Meng, Yue [Carnegie Inst. of Washington, Argonne, IL (United States). Geophysical Lab., High Pressure Collaborative Access Team (HPCAT); Evans, Williams [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)


    We report on the experimental and theoretical characterization of a novel GaP polymorph formed by laser heating of a single crystal of GaP-II in its stable region near 43 GPa. Thereby formed unstrained multigrain sample at 43 GPa and 1300 K, allowed high-resolution crystallographic analysis. We find an oS24 as an energetically optimized crystal structure contrary to oS8 reported by Nelmes et al. (1997). Our DFT calculation confirms a stable existence of oS24 between 18 – 50 GPa. The emergence of the oS24 structure is related to the differentiation of phosphorous atoms between those forming P-P dimers and those forming P-Ga bonds only. Bonding anisotropy explains the symmetry lowering with respect to what is generally expected for semiconductors high-pressure polymorphs. The metallization of GaP does not occur through a uniform change of the nature of its bonds but through the formation of an anisotropic phase containing different bond types.

  1. Study of Paramagnetic Monohydrates MeSO4.1H2O (Me = Mn2+, Co2+, Fe2+, Ni2+, Cu2+

    Directory of Open Access Journals (Sweden)

    Jelšovská Kamila


    Full Text Available Nuclear magnetic resonance (NMR of protons of crystrallization water in isomorphous paramagnetic monohydrates MeSO4.1H2O with Me = Mn2+ , Co2+ , Fe2+ , Ni2+ , Cu2+ is studied in the present paper. Several physically important parameters characterizing the studied substances were derived from the NMR spectra. In this paper we analysed the dependences of the NMR second moment M2 on the magnitude of the external magnetic field induction Br and the temperature. The proton NMR spectra in paramagnetic hydrates have an asymmetric form caused by the anisotropy of the local magnetic field acting on resonating nuclei and their second moments, M2, depend linearly on the square of the external magnetic field Br. The parameters M20 (the part of the second moment M2 which corresponds to the nuclear dipole-dipole interactions and á which characterize nuclear dipole-dipole interactions of protons and paramagnetic ions, respectively, are derived from experimentally obtained dependences of M2 vs Br2. The measurements were performed at the room temperature. Calculations were realized using the approximation where two nearest neighbour ions Me2+ to each water molecule are considered. The temperature dependence of the second moment, which was realised in the temperature range 123-313 K, was more informative than the field one. Besides the individual dependences M2(T measured at fr1 and fr2 we analysed the temperature dependence of the difference ∆M2(T. Beside the second moment M20 the Curie-Weiss constant è and the magnetic moment µi of paramagnetic ions were determined from the temperature dependences. The parameters è and M20 were determined directly from the experimental data. Some knowledge on the crystalline structure for the studied substance was required for the calculation of the magnetic moment µi. By means of the classification of substances according to the Curie-Weiss parameter, the negative value of the temperature parameter è for all studied

  2. A strategy for complex dimer formation when biomimicry fails: total synthesis of ten coccinellid alkaloids. (United States)

    Sherwood, Trevor C; Trotta, Adam H; Snyder, Scott A


    Although dimeric natural products can often be synthesized in the laboratory by directly merging advanced monomers, these approaches sometimes fail, leading instead to non-natural architectures via incorrect unions. Such a situation arose during our studies of the coccinellid alkaloids, when attempts to directly dimerize Nature's presumed monomeric precursors in a putative biomimetic sequence afforded only a non-natural analogue through improper regiocontrol. Herein, we outline a unique strategy for dimer formation that obviates these difficulties, one which rapidly constructs the coccinellid dimers psylloborine A and isopsylloborine A through a terminating sequence of two reaction cascades that generate five bonds, five rings, and four stereocenters. In addition, a common synthetic intermediate is identified which allows for the rapid, asymmetric formal or complete total syntheses of eight monomeric members of the class.

  3. Dimerization of BTas is required for the transactivational activity of bovine foamy virus

    International Nuclear Information System (INIS)

    Tan Juan; Qiao Wentao; Xu Fengwen; Han Hongqi; Chen Qimin; Geng Yunqi


    The BTas protein of bovine foamy virus (BFV) is a 249-amino-acid nuclear regulatory protein which transactivates viral gene expression directed by the long terminal repeat promoter (LTR) and the internal promoter (IP). Here, we demonstrate the BTas protein forms a dimeric complex in mammalian cells by using mammalian two hybrid systems and cross-linking assay. Functional analyses with deletion mutants reveal that the region of 46-62aa is essential for dimer formation. Furthermore, our results show that deleting the dimerization region of BTas did not affect the localization of BTas, but that it did result in the loss of its transactivational activity on the LTR and IP. Furthermore, BTas (Δ46-62aa) retained binding ability to the LTR and IP similar to that of the wild-type BTas. These data suggest the dimerization region is necessary for the transactivational function of BTas and is crucial to the replication of BFV

  4. Nicotinamidase/pyrazinamidase of Mycobacterium tuberculosis forms homo-dimers stabilized by disulfide bonds. (United States)

    Rueda, Daniel; Sheen, Patricia; Gilman, Robert H; Bueno, Carlos; Santos, Marco; Pando-Robles, Victoria; Batista, Cesar V; Zimic, Mirko


    Recombinant wild-pyrazinamidase from H37Rv Mycobacterium tuberculosis was analyzed by gel electrophoresis under differential reducing conditions to evaluate its quaternary structure. PZAse was fractionated by size exclusion chromatography under non-reducing conditions. PZAse activity was measured and mass spectrometry analysis was performed to determine the identity of proteins by de novo sequencing and to determine the presence of disulfide bonds. This study confirmed that M. tuberculosis wild type PZAse was able to form homo-dimers in vitro. Homo-dimers showed a slightly lower specific PZAse activity compared to monomeric PZAse. PZAse dimers were dissociated into monomers in response to reducing conditions. Mass spectrometry analysis confirmed the existence of disulfide bonds (C72-C138 and C138-C138) stabilizing the quaternary structure of the PZAse homo-dimer. Copyright © 2014 Elsevier Ltd. All rights reserved.

  5. Building-up novel coordination polymer with Zn(II) porphyrin dimer ...

    Indian Academy of Sciences (India)

    mer with porphyrin dimer. Solution structures of the complexes along with binding studies in solution between ... porphyrin polymers by self-assembly is fascinating ..... ture determination. ..... J K M 2000 In The Porphyrin Handbook Kadish K M,.

  6. A nanolens-type enhancement in the linear and second harmonic response of a metallic dimer

    International Nuclear Information System (INIS)

    Pustovit, Vitaliy; Biswas, Sushmita; Vaia, Richard; Urbas, Augustine


    In this paper we explore the linear and second-order nonlinear response of gold nanoparticle pairs (dimers). Despite that even-order nonlinear processes are forbidden in bulk centrosymmetric media like metals, second order nonlinear response exhibits a high degree of sensitivity for spherical nanoparticles where inversion symmetry is broken at the surface. Recent experiments demonstrate significant dependence of linear response and second-harmonic surface nonlinear response arising from the local fundamental field distribution in a dimer configuration. Our calculations are carried out taking into account high order multipolar interactions between metal nanoparticles, and demonstrate that linear and nonlinear optical responses of the dimer exhibit periodic behavior dependent on the separation distance between nanoparticles. This response increases for dimers with a large difference between particle sizes. (paper)

  7. Presence of the propeptide on recombinant lysosomal dipeptidase controls both activation and dimerization. (United States)

    Dolenc, Iztok; Pain, Roger; Turk, Vito


    Lysosomal dipeptidase catalyzes the hydrolysis of dipeptides with unsubstituted terminals. It is a homodimer and binds zinc. Dimerization is an important issue in understanding the enzyme's function. In this study, we investigated the influence of the propeptide on the folding and dimerization of recombinant lysosomal dipeptidase. For this purpose, we separately cloned and overexpressed the mature protein and the proenzyme. The overexpressed proteins were localized exclusively to insoluble inclusion bodies. Refolding of the urea-solubilized inclusion bodies showed that only dipeptidase lacking the propeptide was dimeric. The soluble renatured proenzyme was a monomer, although circular dichroism and fluorescence spectra of the proenzyme indicated the formation of secondary and tertiary structure. The propeptide thus controls dimerization, as well as activation, of lysosomal dipeptidase.

  8. Electronic structure and optical absorption spectra of Y2 and Zr2 dimers

    International Nuclear Information System (INIS)

    Gutsev, G.L.


    The electron structure, ionization potentials from valent levels and energies of optic transitions of Y 2 and Zr 2 dimers are calculated within the framework of discrete-variatin X α -method. It is shown that the symmetry state 1 Σ g + is the main state of Y 2 and Zr 2 dimers, and the atoms in dimers have high-spin 4d n+1 5s 1 configuration. The chemical binding in Y 2 has the dominating 5s-5s nature which is revealed in a considerable interatomic distance; binding of 4d-electrons brings about a significant decrease in the bond length in Zr 2 dimer. The theoretical spectrum of optical absorption of Zr 2 agrees well with the obtained experimental spectrum of this molecule isolated in the organ matrix

  9. In vitro production of thymine dimer by ultroviolet irradiation of DNA from mesophilic and thermophilic bacteria

    International Nuclear Information System (INIS)

    Yein, F.S.; Stenesh, J.


    Thymine dimer was produced in vitro by ultraviolet irradiation of DNA, isolated from the mesophile Bacillus licheniformis and the thermophile B. stearothermophilus. Irradiation was performed at three different temperaturs (35, 45 and 55 C) and the thymine dimer was isolated and determined. An HPLC procedure was developed that permitted temperature was greater for the thermophile than for the mesophile. Formation of thymine dimer increased with temperature for both organisms but more so for the thermophile; over the temperature range of 35-55 C, the average increase in thymine dimer production for the themrophile was about 4-times that for the mesophile. The melting out temperature, as a function of increasing irradiation temperature, was essentially unchanged for the mesophilic DNA, but decreased progressively for the thermophilic DNA. These results are discussed in terms of the macromolecular theory of to the macromolecular theory of the thermophily. (author). 31 refs.; 4 figs.; 3 tabs

  10. Human cystatin C forms an inactive dimer during intracellular trafficking in transfected CHO cells

    DEFF Research Database (Denmark)

    Merz, G S; Benedikz, Eirikur; Schwenk, V


    To define the cellular processing of human cystatin C as well as to lay the groundwork for investigating its contribution to lcelandic Hereditary Cerebral Hemorrhage with Amyloidosis (HCHWA-I), we have characterized the trafficking, secretion, and extracellular fate of human cystatin C...... that the cystatin C dimer, formed during intracellular trafficking, is converted to monomer at or before secretion. Cells in which exit from the endoplasmic reticulum (ER) was blocked with brefeldin A contained the 33 kDa species, indicating that cystatin C dimerization occurs in the ER. After removal of brefeldin......, presumably as a consequence of the low pH of late endosome/lysosomes. As a dimer, cystatin C would be prevented from inhibiting the lysosomal cysteine proteases. These results reveal a novel mechanism, transient dimerization, by which cystatin C is inactivated during the early part of its trafficking through...

  11. Fibrin d-dimer concentration, deep vein thrombosis symptom duration, and venous thrombus volume. (United States)

    Kurklinsky, Andrew K; Kalsi, Henna; Wysokinski, Waldemar E; Mauck, Karen F; Bhagra, Anjali; Havyer, Rachel D; Thompson, Carrie A; Hayes, Sharonne N; McBane, Robert D


    To determine the relationship between fibrin D-dimer levels, symptom duration, and thrombus volume, consecutive patients with incident deep venous thrombosis (DVT) were evaluated. In a cross-sectional study design, patient symptom onset was determined by careful patient questioning. Venous thrombosis was confirmed by compression duplex ultrasonography. Thrombus volume was estimated based on patient's femur length using a forensic anthropology method. Fibrin D-dimer was measured by latex immunoassay. 72 consecutive patients with confirmed leg DVT agreed to participate. The median symptom duration at the time of diagnosis was 10 days. The median D-dimer concentration was 1050 ng/dL. The median thrombus volume was 12.92 cm(3). D-Dimer levels correlated with estimated thrombus volume (P venous thrombosis and correlates with thrombus volume.

  12. Van der Waals potential and vibrational energy levels of the ground state radon dimer (United States)

    Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei


    In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10/C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.

  13. Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction. (United States)

    Montoya, Joseph H; Shi, Chuan; Chan, Karen; Nørskov, Jens K


    In this work, we present DFT simulations that demonstrate the ability of Cu to catalyze CO dimerization in CO2 and CO electroreduction. We describe a previously unreported CO dimer configuration that is uniquely stabilized by a charged water layer on both Cu(111) and Cu(100). Without this charged water layer at the metal surface, the formation of the CO dimer is prohibitively endergonic. Our calculations also demonstrate that dimerization should have a lower activation barrier on Cu(100) than Cu(111), which, along with a more exergonic adsorption energy and a corresponding higher coverage of *CO, is consistent with experimental observations that Cu(100) has a high activity for C-C coupling at low overpotentials. We also demonstrate that this effect is present with cations other than H(+), a finding that is consistent with the experimentally observed pH independence of C2 formation on Cu.

  14. Formation of pyrimidine dimers in Simian virus 40 chromosomes and DNA in vitro: effects of salt

    International Nuclear Information System (INIS)

    Edenberg, H.J.


    Simian virus 40 chromosomes were used to determine whether packaging of DNA into chromatin affected the yield of cylcobutane pyrimidine dimers introduced by ultraviolet light (254 nm). SV40 chromatin and purified SV40 DNA (radioactively labeled with different isotopes) were mixed and irradiated in vitro. The proteins were extracted and pyrimidine dimers detected as sites sensitive to the UV-endonuclease encoded by bacteriophage T4. When irradiation was carried out in the presence of at least 0.05 M NaCl the same number of dimers were formed in chromatin as in free DNA. Irradiation in the absence of NaCl, however, reduced the relative yield of dimers in chromatin to 89% of that in free DNA. Different methods of chromatin preparation did not influence these results. (author)

  15. Rhodium-catalyzed Chemo- and Regioselective Cross-dimerization of Two Terminal Alkynes (United States)

    Xu, Hua-Dong; Zhang, Ren-Wei; Li, Xiaoxun; Huang, Suyu; Tang, Weiping; Hu, Wen-Hao


    Cross-dimerization of terminal arylacetylenes and terminal propargylic alcohols/amides has been achieved in the effect of a rhodium catalyst. This method features high chemo- and regioselectivities rendering convenient and atom economical access to functionalized enynes. PMID:23356993

  16. Dimeric ligands for GPCRs involved in human reproduction : synthesis and biological evaluation

    NARCIS (Netherlands)

    Bonger, Kimberly Michelle


    Dimeric ligands for G-protein coupled receptors that are involved in human reproduction, namely the gonadotropin releasing hormone receptor, the luteinizing hormone receptor and the follicle-stimulating hormone receptor, were synthesized and biologically evaluated.

  17. Relative stabilities and the spectral signatures of stacked and hydrogen-bonded dimers of serotonin (United States)

    Dev, S.; Giri, K.; Majumder, M.; Sathyamurthy, N.


    The O-HṡṡṡN hydrogen-bonded dimer of serotonin is shown to be more stable than the stacked dimer in its ground electronic state, by using the Møller-Plesset second-order perturbation theory (MP2) and the 6-31g** basis set. The vertical excitation energy for the lowest π → π* transition for the monomer as well as the dimer is predicted by time-dependent density functional theory. The experimentally observed red shift of excitation wavelength on oligomerisation is explained in terms of the change in the HOMO-LUMO energy gap due to complex formation. The impact of dimer formation on the proton magnetic resonance spectrum of serotonin monomer is also examined.

  18. Elevation of serum CA 125 and D-dimer levels associated with rupture of ovarian endometrioma. (United States)

    Uharcek, P; Mlyncek, M; Ravinger, J


    Patients with endometriosis rarely have a serum CA 125 concentration >100 IU/mL. A raised plasma level of D-dimer indicates active fibrinolysis, either secondary to clot formation or primarily activated. This condition is seldom diagnosed in patients with endometriosis. A 53-year-old woman was referred to our institution for acute abdominal pain. Laparoscopic surgery revealed a large ovarian cyst with rupture on the left side. Preoperative laboratory tests detected high serum CA 125 and D-dimer levels. Adnexectomy was performed, resulting in a sharp decrease in serum CA 125 and D-dimer concentration. We describe the clinical course of the patient. Rupture of a large ovarian endometrioma can lead to a high serum concentration of CA 125, a condition which, in addition to the detected pelvic mass, may mimic a malignant process. The increased D-dimer plasma level indicated that a ruptured endometriotic cyst can induce coagulation reactions.

  19. Biosynthesis of intestinal microvillar proteins. Dimerization of aminopeptidase N and lactase-phlorizin hydrolase

    DEFF Research Database (Denmark)

    Danielsen, E M


    of dimers of this enzyme therefore occurs prior to the Golgi-associated processing, and the slow rate of dimerization may be the rate-limiting step in the transport from the endoplasmic reticulum to the Golgi complex. For lactase-phlorizin hydrolase, the posttranslational processing includes a proteolytic......The pig intestinal brush border enzymes aminopeptidase N (EC and lactase-phlorizin hydrolase (EC are present in the microvillar membrane as homodimers. Dimethyl adipimidate was used to cross-link the two [35S]methionine-labeled brush border enzymes from cultured mucosal...... explants. For aminopeptidase N, dimerization did not begin until 5-10 min after synthesis, and maximal dimerization by cross-linking of the transient form of the enzyme required 1 h, whereas the mature form of aminopeptidase N cross-linked with unchanged efficiency from 45 min to 3 h of labeling. Formation...

  20. Effect of metal Ions (Ni2+, Cu2+ and Zn2+) and water coordination on the structure of L-phenylalanine, L-tyrosine, L-tryptophan and their zwitterionic forms

    NARCIS (Netherlands)

    Remko, Milan; Fitz, Daniel; Broer, Ria; Rode, Bernd Michael


    Methods of quantum chemistry have been applied to double-charged complexes involving the transition metals Ni2+, Cu2+ and Zn2+ with the aromatic amino acids (AAA) phenylalanine, tyrosine and tryptophan. The effect of hydration on the relative stability and geometry of the individual species studied

  1. N-glycosylation of the β2 adrenergic receptor regulates receptor function by modulating dimerization. (United States)

    Li, Xiaona; Zhou, Mang; Huang, Wei; Yang, Huaiyu


    N-glycosylation is a common post-translational modification of G-protein-coupled receptors (GPCRs). However, it remains unknown how N-glycosylation affects GPCR signaling. β 2 adrenergic receptor (β 2 AR) has three N-glycosylation sites: Asn6, Asn15 at the N-terminus, and Asn187 at the second extracellular loop (ECL2). Here, we show that deletion of the N-glycan did not affect receptor expression and ligand binding. Deletion of the N-glycan at the N-terminus rather than Asn187 showed decreased effects on isoproterenol-promoted G-protein-dependent signaling, β-arrestin2 recruitment, and receptor internalization. Both N6Q and N15Q showed decreased receptor dimerization, while N187Q did not influence receptor dimerization. As decreased β 2 AR homodimer accompanied with reduced efficiency for receptor function, we proposed that the N-glycosylation of β 2 AR regulated receptor function by influencing receptor dimerization. To verify this hypothesis, we further paid attention to the residues at the dimerization interface. Studies of Lys60 and Glu338, two residues at the receptor dimerization interface, exhibited that the K60A/E338A showed decreased β 2 AR dimerization and its effects on receptor signaling were similar to N6Q and N15Q, which further supported the importance of receptor dimerization for receptor function. This work provides new insights into the relationship among glycosylation, dimerization, and function of GPCRs. Peptide-N-glycosidase F (PNGase F, EC; endo-β-N-acetylglucosaminidase A (Endo-A, EC © 2017 Federation of European Biochemical Societies.

  2. Solution-dispersible Au nanocube dimers with greatly enhanced two-photon luminescence and SERS (United States)

    Liu, Xiao-Li; Liang, Shan; Nan, Fan; Yang, Zhong-Jian; Yu, Xue-Feng; Zhou, Li; Hao, Zhong-Hua; Wang, Qu-Quan


    We report the synthesis of 43-nm diameter Au nanocube dimers by using Ag+ ions as competitive ligands to freeze l-cysteine-induced assembly process of the nanocubes to a desirable stage. Ascribed to the resonant interparticle coupling with an newly arising plasmon band at 710 nm and local field enhancement, the two-photon luminescence intensity of the Au nanocube dimers in solution was over 20 times stronger than that of the monomers in the wavelength range 555-620 nm. Furthermore, by coupling Raman tags onto the nanocube surface, a solution-based surface-enhanced Raman scattering (SERS) of the nanocube dimers had an enhancement factor of over 10 times compared to the isolated nanocubes. To sum up, with high stability in solution and attractive optical properties, the Au nanocube dimers have potential applications in in vivo bio-imaging and solution-based SERS.We report the synthesis of 43-nm diameter Au nanocube dimers by using Ag+ ions as competitive ligands to freeze l-cysteine-induced assembly process of the nanocubes to a desirable stage. Ascribed to the resonant interparticle coupling with an newly arising plasmon band at 710 nm and local field enhancement, the two-photon luminescence intensity of the Au nanocube dimers in solution was over 20 times stronger than that of the monomers in the wavelength range 555-620 nm. Furthermore, by coupling Raman tags onto the nanocube surface, a solution-based surface-enhanced Raman scattering (SERS) of the nanocube dimers had an enhancement factor of over 10 times compared to the isolated nanocubes. To sum up, with high stability in solution and attractive optical properties, the Au nanocube dimers have potential applications in in vivo bio-imaging and solution-based SERS. Electronic supplementary information (ESI) available. See DOI: 10.1039/c3nr01170d

  3. Comprehensive prediction in 78 human cell lines reveals rigidity and compactness of transcription factor dimers (United States)

    Jankowski, Aleksander; Szczurek, Ewa; Jauch, Ralf; Tiuryn, Jerzy; Prabhakar, Shyam


    The binding of transcription factors (TFs) to their specific motifs in genomic regulatory regions is commonly studied in isolation. However, in order to elucidate the mechanisms of transcriptional regulation, it is essential to determine which TFs bind DNA cooperatively as dimers and to infer the precise nature of these interactions. So far, only a small number of such dimeric complexes are known. Here, we present an algorithm for predicting cell-type–specific TF–TF dimerization on DNA on a large scale, using DNase I hypersensitivity data from 78 human cell lines. We represented the universe of possible TF complexes by their corresponding motif complexes, and analyzed their occurrence at cell-type–specific DNase I hypersensitive sites. Based on ∼1.4 billion tests for motif complex enrichment, we predicted 603 highly significant cell-type–specific TF dimers, the vast majority of which are novel. Our predictions included 76% (19/25) of the known dimeric complexes and showed significant overlap with an experimental database of protein–protein interactions. They were also independently supported by evolutionary conservation, as well as quantitative variation in DNase I digestion patterns. Notably, the known and predicted TF dimers were almost always highly compact and rigidly spaced, suggesting that TFs dimerize in close proximity to their partners, which results in strict constraints on the structure of the DNA-bound complex. Overall, our results indicate that chromatin openness profiles are highly predictive of cell-type–specific TF–TF interactions. Moreover, cooperative TF dimerization seems to be a widespread phenomenon, with multiple TF complexes predicted in most cell types. PMID:23554463

  4. Energetics and dynamics of Pt dimers on Pt(110)-(1x2)

    International Nuclear Information System (INIS)

    Linderoth, T.R.; Horch, S.; Petersen, L.; Helveg, S.; Schoenning, M.; Laegsgaard, E.; Stensgaard, I.; Besenbacher, F.


    The stability and dynamics of Pt dimers on Pt(110)-(1x2) are studied using fast-scanning, variable-temperature STM. The kinetics of both dissociation and association of dimers have been quantified from a direct analysis of time-lapse STM movies. The extracted barriers are at variance with results from ab initio calculations, and we speculate that the discrepancies are due to trace amounts of gas impurities such as CO

  5. Substrate-Induced Dimerization of Engineered Monomeric Variants of Triosephosphate Isomerase from Trichomonas vaginalis.

    Directory of Open Access Journals (Sweden)

    Samuel Lara-Gonzalez

    Full Text Available The dimeric nature of triosephosphate isomerases (TIMs is maintained by an extensive surface area interface of more than 1600 Å2. TIMs from Trichomonas vaginalis (TvTIM are held in their dimeric state by two mechanisms: a ball and socket interaction of residue 45 of one subunit that fits into the hydrophobic pocket of the complementary subunit and by swapping of loop 3 between subunits. TvTIMs differ from other TIMs in their unfolding energetics. In TvTIMs the energy necessary to unfold a monomer is greater than the energy necessary to dissociate the dimer. Herein we found that the character of residue I45 controls the dimer-monomer equilibrium in TvTIMs. Unfolding experiments employing monomeric and dimeric mutants led us to conclude that dimeric TvTIMs unfold following a four state model denaturation process whereas monomeric TvTIMs follow a three state model. In contrast to other monomeric TIMs, monomeric variants of TvTIM1 are stable and unexpectedly one of them (I45A is only 29-fold less active than wild-type TvTIM1. The high enzymatic activity of monomeric TvTIMs contrast with the marginal catalytic activity of diverse monomeric TIMs variants. The stability of the monomeric variants of TvTIM1 and the use of cross-linking and analytical ultracentrifugation experiments permit us to understand the differences between the catalytic activities of TvTIMs and other marginally active monomeric TIMs. As TvTIMs do not unfold upon dimer dissociation, herein we found that the high enzymatic activity of monomeric TvTIM variants is explained by the formation of catalytic dimeric competent species assisted by substrate binding.

  6. Analysis of pyrimidine dimer content of isolated DNA by nuclease digestion

    International Nuclear Information System (INIS)

    Farland, W.H.; Sutherland, B.M.


    Isolated DNA is highly susceptible to degradation by exogenous nucleases. Complete digestion is possible with a number of well-characterized enzymes from a variety of sources. Treatment of DNA with a battery of enzymes including both phosphodiesterase and phosphatase activities yields a mixture of nucleosides and inorganic phosphate (P/sub i/) as a final product. Unlike native DNA, ultraviolet-irradiated DNA is resistant to complete digestion. Setlow et al. demonstrated that the structural changes in the DNA responsible for the nuclease resistance were the formation of cyclobutyl pyrimidine dimers, the major photoproduct in UV-irradiated DNA. Using venom phosphodiesterase, they demonstrated that UV irradiation of DNA affected both the rate and extent of enzymatic hydrolysis. In addition, it was demonstrated that the major nuclease-resistant product of this hydrolysis was an oligonucleotide containing dimerized pyrimidines. Treatment of the DNA to split the dimers, either photochemically or photoenzymatically, rendered the polymer more susceptible to hydrolysis by the phosphodiesterase. The specificity of photoreactivating enzyme for pyrimidine dimers lends support to the role of these structures in conferring nuclease resistance to UV-irradiated DNA. The nuclease resistance of DNA containing dimers has been the basis of several assays for the measurement of these photoproducts. Sutherland and Chamberlin reported the development of a rapid and sensitive assay for dimers in 32 P-labeled DNA

  7. Dislocations and vacancies in two-dimensional mixed crystals of spheres and dimers

    KAUST Repository

    Gerbode, Sharon J.; Ong, Desmond C.; Liddell, Chekesha M.; Cohen, Itai


    In colloidal crystals of spheres, dislocation motion is unrestricted. On the other hand, recent studies of relaxation in crystals of colloidal dimer particles have demonstrated that the dislocation dynamics in such crystals are reminiscent of glassy systems. The observed glassy dynamics arise as a result of dislocation cages formed by certain dimer orientations. In the current study, we use experiments and simulations to investigate the transition that arises when a pure sphere crystal is doped with an increasing concentration of dimers. Specifically, we focus on both dislocation caging and vacancy motion. Interestingly, we find that any nonzero fraction of dimers introduces finite dislocation cages, suggesting that glassy dynamics are present for any mixed crystal. However, we have also identified a vacancy-mediated uncaging mechanism for releasing dislocations from their cages. This mechanism is dependent on vacancy diffusion, which slows by orders of magnitude as the dimer concentration is increased. We propose that in mixed crystals with low dimer concentrations vacancy diffusion is fast enough to uncage dislocations and delay the onset of glassy dislocation dynamics. © 2010 The American Physical Society.

  8. Kinetics of the monomer-dimer reaction of yeast hexokinase PI. (United States)

    Hoggett, J G; Kellett, G L


    Kinetic studies of the glucose-dependent monomer-dimer reaction of yeast hexokinase PI at pH 8.0 in the presence of 0.1 M-KCl have been carried out using the fluorescence temperature-jump technique. A slow-relaxation effect was observed which was attributed from its dependence on enzyme concentration to the monomer-dimer reaction; the reciprocal relaxation times tau-1 varied from 3 s-1 at low concentrations of glucose to 42 s-1 at saturating concentrations. Rate constants for association (kass.) and dissociation (kdiss.) were determined as a function of glucose concentration using values of the equilibrium association constant of the monomer-dimer reaction derived from sedimentation ultracentrifugation studies under similar conditions, and also from the dependence of tau-2 on enzyme concentration. kass. was almost independent of glucose concentration and its value (2 x 10(5) M-1.s-1) was close to that expected for a diffusion-controlled process. The influence of glucose on the monomer-dimer reaction is entirely due to effects on kdiss., which increases from 0.21 s-1 in the absence of glucose to 25 s-1 at saturating concentrations. The monomer and dimer forms of hexokinase have different affinities and Km values for glucose, and the results reported here imply that there may be a significant lag in the response of the monomer-dimer reaction to changes in glucose concentrations in vivo with consequent hysteretic effects on the hexokinase activity.

  9. Light activation of the LOV protein vivid generates a rapidly exchanging dimer. (United States)

    Zoltowski, Brian D; Crane, Brian R


    The fungal photoreceptor Vivid (VVD) plays an important role in the adaptation of blue-light responses in Neurospora crassa. VVD, an FAD-binding LOV (light, oxygen, voltage) protein, couples light-induced cysteinyl adduct formation at the flavin ring to conformational changes in the N-terminal cap (Ncap) of the VVD PAS domain. Size-exclusion chromatography (SEC), equilibrium ultracentrifugation, and static and dynamic light scattering show that these conformational changes generate a rapidly exchanging VVD dimer, with an expanded hydrodynamic radius. A three-residue N-terminal beta-turn that assumes two different conformations in a crystal structure of a VVD C71V variant is essential for light-state dimerization. Residue substitutions at a critical hinge between the Ncap and PAS core can inhibit or enhance dimerization, whereas a Tyr to Trp substitution at the Ncap-PAS interface stabilizes the light-state dimer. Cross-linking through engineered disulfides indicates that the light-state dimer differs considerably from the dark-state dimer found in VVD crystal structures. These results verify the role of Ncap conformational changes in gating the photic response of N. crassa and indicate that LOV-LOV homo- or heterodimerization may be a mechanism for regulating light-activated gene expression.

  10. Investigation of split-off dimers on the Si(001)2x1 surface

    International Nuclear Information System (INIS)

    Schofield, S.R.; O'Brien, J.L.; Curson, N.J.; Simmons, M.Y.; Clark, R.G.


    Full text: A detailed knowledge of the nature of crystalline defects on the Si(001)2x1 surface is becoming increasingly important as more research effort is dedicated to producing atomic-scale electronic devices. Here we present high-resolution scanning tunnelling microscopy (STM) images and ab initio pseudopotential calculations of an unusual defect of the silicon (001) surface called the split-off dimer. In high-resolution filled-state images, split-off dimers appear as a pair of protrusions, in contrast to the surrounding surface dimers that appear as 'bean-shaped' protrusions. We show that π-bonding does not exist between the atoms of the split-off dimer, but instead, the dimer atoms form π-bonds with two second layer atoms as part of a tetramer bonding arrangement. We discuss the strain associated with split-off dimer defects and describe how this strain significantly affects the bonding arrangements and local density of states around these defects

  11. Dimerization effects on coacervation property of an elastin-derived synthetic peptide (FPGVG)5. (United States)

    Suyama, Keitaro; Taniguchi, Suguru; Tatsubo, Daiki; Maeda, Iori; Nose, Takeru


    Elastin, a core protein of the elastic fibers, exhibits the coacervation (temperature-dependent reversible association/dissociation) under physiological conditions. Because of this characteristic, elastin and elastin-derived peptides have been considered to be useful as base materials for developing various biomedical products, skin substitutes, synthetic vascular grafts, and drug delivery systems. Although elastin-derived polypeptide (Val-Pro-Gly-Val-Gly)n also has been known to demonstrate coacervation property, a sufficiently high (VPGVG)n repetition number (n>40) is required for coacervation. In the present study, a series of elastin-derived peptide (Phe-Pro-Gly-Val-Gly)5 dimers possessing high coacervation potential were newly developed. These novel dimeric peptides exhibited coacervation at significantly lower concentrations and temperatures than the commonly used elastin-derived peptide analogs; this result suggests that the coacervation ability of the peptides is enhanced by dimerization. Circular dichroism (CD) measurements indicate that the dimers undergo similar temperature-dependent and reversible conformational changes when coacervation occurs. The molecular dynamics calculation results reveal that the sheet-turn-sheet motif involving a type II β-turn-like structure commonly observed among the dimers and caused formation of globular conformation of them. These synthesized peptide dimers may be useful not only as model peptides for structural analysis of elastin and elastin-derived peptides, but also as base materials for developing various temperature-sensitive biomedical and industrial products. Copyright © 2016 European Peptide Society and John Wiley & Sons, Ltd.

  12. Complete Structure of an Epithelial Keratin Dimer: Implications for Intermediate Filament Assembly.

    Directory of Open Access Journals (Sweden)

    David J Bray

    Full Text Available Keratins are cytoskeletal proteins that hierarchically arrange into filaments, starting with the dimer sub-unit. They are integral to the structural support of cells, in skin, hair and nails. In skin, keratin is thought to play a critical role in conferring the barrier properties and elasticity of skin. In general, the keratin dimer is broadly described by a tri-domain structure: a head, a central rod and a tail. As yet, no atomistic-scale picture of the entire dimer structure exists; this information is pivotal for establishing molecular-level connections between structure and function in intermediate filament proteins. The roles of the head and tail domains in facilitating keratin filament assembly and function remain as open questions. To address these, we report results of molecular dynamics simulations of the entire epithelial human K1/K10 keratin dimer. Our findings comprise: (1 the first three-dimensional structural models of the complete dimer unit, comprising of the head, rod and tail domains; (2 new insights into the chirality of the rod-domain twist gained from analysis of the full domain structure; (3 evidence for tri-subdomain partitioning in the head and tail domains; and, (4 identification of the residue characteristics that mediate non-covalent contact between the chains in the dimer. Our findings are immediately applicable to other epithelial keratins, such as K8/K18 and K5/K14, and to intermediate filament proteins in general.

  13. Dislocations and vacancies in two-dimensional mixed crystals of spheres and dimers

    KAUST Repository

    Gerbode, Sharon J.


    In colloidal crystals of spheres, dislocation motion is unrestricted. On the other hand, recent studies of relaxation in crystals of colloidal dimer particles have demonstrated that the dislocation dynamics in such crystals are reminiscent of glassy systems. The observed glassy dynamics arise as a result of dislocation cages formed by certain dimer orientations. In the current study, we use experiments and simulations to investigate the transition that arises when a pure sphere crystal is doped with an increasing concentration of dimers. Specifically, we focus on both dislocation caging and vacancy motion. Interestingly, we find that any nonzero fraction of dimers introduces finite dislocation cages, suggesting that glassy dynamics are present for any mixed crystal. However, we have also identified a vacancy-mediated uncaging mechanism for releasing dislocations from their cages. This mechanism is dependent on vacancy diffusion, which slows by orders of magnitude as the dimer concentration is increased. We propose that in mixed crystals with low dimer concentrations vacancy diffusion is fast enough to uncage dislocations and delay the onset of glassy dislocation dynamics. © 2010 The American Physical Society.

  14. Dimers of nineteen-electron sandwich compounds: crystal and electronic structures, and comparison of reducing strengths. (United States)

    Mohapatra, Swagat K; Fonari, Alexandr; Risko, Chad; Yesudas, Kada; Moudgil, Karttikay; Delcamp, Jared H; Timofeeva, Tatiana V; Brédas, Jean-Luc; Marder, Seth R; Barlow, Stephen


    The dimers of some Group 8 metal cyclopentadienyl/arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the X-ray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central CC σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these CC bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2 ]2 , rather similar (-1.97 to -2.15 V vs. FeCp2 (+/0) in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. The steady-state and time-resolved photophysical properties of a dimeric indium phthalocyanine complex

    International Nuclear Information System (INIS)

    Chen Yu; Araki, Yasuyuki; Dini, Danilo; Liu Ying; Ito, Osamu; Fujitsuka, Mamoru


    The steady-state and time-resolved photophysical properties and some molecular orbital calculation results of a dimeric indium phthalocyanine complex with an indium-indium bond, i.e., [tBu 4 PcIn] 2 .2tmed, have been described. The results regarding triplet excited state lifetimes can be ascribed to strong intramolecular interactions existing only in the excited state of this dimer because no significant difference in the absorption spectra of the tBu 4 PcInCl monomer and the [tBu 4 PcIn] 2 .2tmed dimer is observed, suggesting that no ground-state interaction can be assessed. The deactivation processes of the excited singlet state of [tBu 4 PcIn] 2 .2tmed are apparently faster than that of μ-oxo-bridged PcIn dimer [tBu 4 PcIn] 2 O. Molecular orbital calculation on the PcIn dimer shows no node between two indium atoms was found in the HOMO - 2 of the PcIn-InPc dimer, suggesting that bonding electrons distribute between two indium atoms

  16. Kinetics of thymine dimer excision in ultraviolet-irradiated human cells

    International Nuclear Information System (INIS)

    Ehmann, U.K.; Cook, K.H.; Friedberg, E.C.


    We have investigated the kinetics of the loss of thymine dimers from the acid-insoluble fraction of several ultraviolet (uv)-irradiated cultured human cell lines. Our results show that uv fluences between 10 and 40 J/m 2 produce an average of 21 to 85 x 10 5 thymine dimers per cell and an eventual maximal loss per cell of 12 to 20 x 10 5 thymine dimers. The time for half-maximal loss of dimers ranged from 12 to 22 h after uv irradiation. In contrast, the time for half-maximal repair synthesis of DNA measured by autoradiography was 4.5 h. This figure agrees well with reported half-maximal repair synthesis times, which range from 0.5 to 3.6 h based on our analysis. The discrepancy in the kinetics of the loss of thymine dimers from DNA and repair synthesis is discussed in terms of possible molecular mechanisms of thymine dimer excision in vivo and in terms of possible experimental artifacts

  17. Comparison of FDTD numerical computations and analytical multipole expansion method for plasmonics-active nanosphere dimers. (United States)

    Dhawan, Anuj; Norton, Stephen J; Gerhold, Michael D; Vo-Dinh, Tuan


    This paper describes a comparative study of finite-difference time-domain (FDTD) and analytical evaluations of electromagnetic fields in the vicinity of dimers of metallic nanospheres of plasmonics-active metals. The results of these two computational methods, to determine electromagnetic field enhancement in the region often referred to as "hot spots" between the two nanospheres forming the dimer, were compared and a strong correlation observed for gold dimers. The analytical evaluation involved the use of the spherical-harmonic addition theorem to relate the multipole expansion coefficients between the two nanospheres. In these evaluations, the spacing between two nanospheres forming the dimer was varied to obtain the effect of nanoparticle spacing on the electromagnetic fields in the regions between the nanostructures. Gold and silver were the metals investigated in our work as they exhibit substantial plasmon resonance properties in the ultraviolet, visible, and near-infrared spectral regimes. The results indicate excellent correlation between the two computational methods, especially for gold nanosphere dimers with only a 5-10% difference between the two methods. The effect of varying the diameters of the nanospheres forming the dimer, on the electromagnetic field enhancement, was also studied.

  18. Non-Ligand-Induced Dimerization is Sufficient to Initiate the Signalling and Endocytosis of EGF Receptor

    Directory of Open Access Journals (Sweden)

    George Kourouniotis


    Full Text Available The binding of epidermal growth factor (EGF to EGF receptor (EGFR stimulates cell mitogenesis and survival through various signalling cascades. EGF also stimulates rapid EGFR endocytosis and its eventual degradation in lysosomes. The immediate events induced by ligand binding include receptor dimerization, activation of intrinsic tyrosine kinase and autophosphorylation. However, in spite of intensified efforts, the results regarding the roles of these events in EGFR signalling and internalization is still very controversial. In this study, we constructed a chimeric EGFR by replacing its extracellular domain with leucine zipper (LZ and tagged a green fluorescent protein (GFP at its C-terminus. We showed that the chimeric LZ-EGFR-GFP was constitutively dimerized. The LZ-EGFR-GFP dimer autophosphorylated each of its five well-defined C-terminal tyrosine residues as the ligand-induced EGFR dimer does. Phosphorylated LZ-EGFR-GFP was localized to both the plasma membrane and endosomes, suggesting it is capable of endocytosis. We also showed that LZ-EGFR-GFP activated major signalling proteins including Src homology collagen-like (Shc, extracellular signal-regulated kinase (ERK and Akt. Moreover, LZ-EGFR-GFP was able to stimulate cell proliferation. These results indicate that non-ligand induced dimerization is sufficient to activate EGFR and initiate cell signalling and EGFR endocytosis. We conclude that receptor dimerization is a critical event in EGF-induced cell signalling and EGFR endocytosis.

  19. Dimers of nineteen-electron sandwich compounds: Crystal and electronic structures, and comparison of reducing strengths

    KAUST Repository

    Mohapatra, Swagat Kumar


    The dimers of some Group 8 metal cyclopentadienyl/ arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the Xray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central C-C σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these C-C bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2]2, rather similar (-1.97 to-2.15 V vs. FeCp2 +/0 in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed.

  20. Lifecourse social position and D-dimer; findings from the 1958 British birth cohort. (United States)

    Tabassum, Faiza; Kumari, Meena; Rumley, Ann; Power, Chris; Strachan, David P; Lowe, Gordon


    The aim is to examine the association of lifecourse socioeconomic position (SEP) on circulating levels of D-dimer. Data from the 1958 British birth cohort were used, social class was determined at three stages of respondents' life: at birth, at 23 and at 42 years. A cumulative indicator score of SEP (CIS) was calculated ranging from 0 (always in the highest social class) to 9 (always in the lowest social class). In men and women, associations were observed between CIS and D-dimer (P<0.05). Thus, the respondents in more disadvantaged social classes had elevated levels of D-dimer compared to respondents in less disadvantaged social class. In multivariate analyses, the association of disadvantaged social position with D-dimer was largely explained by fibrinogen, C-reactive protein and von Willebrand Factor in women, and additionally by smoking, alcohol consumption and physical activity in men. Socioeconomic circumstances across the lifecourse at various stages also contribute independently to raised levels of D-dimer in middle age in women only. Risk exposure related to SEP accumulates across life and contributes to raised levels of D-dimer. The association of haemostatic markers and social differences in health may be mediated by inflammatory and other markers.

  1. Investigation of the hydrated 7-hydroxy-4-methylcoumarin dimer by combined IR/UV spectroscopy

    International Nuclear Information System (INIS)

    Stamm, A.; Schwing, K.; Gerhards, M.


    The first molecular beam investigations on a coumarin dimer and clusters of a coumarin dimer with water both in the neutral (S 0 ) and cationic (D 0 ) electronic ground state are performed. The structure and structural changes due to ionization of the isolated 7-hydroxy-4-methylcoumarin dimer (7H4MC) 2 as well as its mono- and dihydrate (7H4MC) 2 (H 2 O) 1-2 are analyzed by applying combined IR/UV spectroscopy compared with density functional theory calculations. In case of the neutral dimer of 7H4MC a doubly hydrogen-bonded structure is formed. This doubly hydrogen-bonded arrangement opens to a singly hydrogen-bonded structure in the ion presenting a rearrangement reaction within an isolated dimer. By attaching one or two water molecules to the neutral 7H4MC dimer water is inserted into the hydrogen bonds. In contrast to the non-hydrated species this general binding motif with water in a bridging function does not change via ionization but especially for the dihydrate the spatial arrangement of the two 7H4MC units changes strengthening the interaction between the aromatic chromophores. The presented analyses illustrate the strong dependence of binding motifs as a function of successive hydration and charge including a rearrangement reaction

  2. Dimerization interface of 3-hydroxyacyl-CoA dehydrogenase tunes the formation of its catalytic intermediate.

    Directory of Open Access Journals (Sweden)

    Yingzhi Xu

    Full Text Available 3-Hydroxyacyl-CoA dehydrogenase (HAD, EC is a homodimeric enzyme localized in the mitochondrial matrix, which catalyzes the third step in fatty acid β-oxidation. The crystal structures of human HAD and subsequent complexes with cofactor/substrate enabled better understanding of HAD catalytic mechanism. However, numerous human diseases were found related to mutations at HAD dimerization interface that is away from the catalytic pocket. The role of HAD dimerization in its catalytic activity needs to be elucidated. Here, we solved the crystal structure of Caenorhabditis elegans HAD (cHAD that is highly conserved to human HAD. Even though the cHAD mutants (R204A, Y209A and R204A/Y209A with attenuated interactions on the dimerization interface still maintain a dimerization form, their enzymatic activities significantly decrease compared to that of the wild type. Such reduced activities are in consistency with the reduced ratios of the catalytic intermediate formation. Further molecular dynamics simulations results reveal that the alteration of the dimerization interface will increase the fluctuation of a distal region (a.a. 60-80 that plays an important role in the substrate binding. The increased fluctuation decreases the stability of the catalytic intermediate formation, and therefore the enzymatic activity is attenuated. Our study reveals the molecular mechanism about the essential role of the HAD dimerization interface in its catalytic activity via allosteric effects.

  3. Elucidation of cladofulvin biosynthesis reveals a cytochrome P450 monooxygenase required for anthraquinone dimerization. (United States)

    Griffiths, Scott; Mesarich, Carl H; Saccomanno, Benedetta; Vaisberg, Abraham; De Wit, Pierre J G M; Cox, Russell; Collemare, Jérôme


    Anthraquinones are a large family of secondary metabolites (SMs) that are extensively studied for their diverse biological activities. These activities are determined by functional group decorations and the formation of dimers from anthraquinone monomers. Despite their numerous medicinal qualities, very few anthraquinone biosynthetic pathways have been elucidated so far, including the enzymatic dimerization steps. In this study, we report the elucidation of the biosynthesis of cladofulvin, an asymmetrical homodimer of nataloe-emodin produced by the fungus Cladosporium fulvum A gene cluster of 10 genes controls cladofulvin biosynthesis, which begins with the production of atrochrysone carboxylic acid by the polyketide synthase ClaG and the β-lactamase ClaF. This compound is decarboxylated by ClaH to yield emodin, which is then converted to chrysophanol hydroquinone by the reductase ClaC and the dehydratase ClaB. We show that the predicted cytochrome P450 ClaM catalyzes the dimerization of nataloe-emodin to cladofulvin. Remarkably, such dimerization dramatically increases nataloe-emodin cytotoxicity against mammalian cell lines. These findings shed light on the enzymatic mechanisms involved in anthraquinone dimerization. Future characterization of the ClaM enzyme should facilitate engineering the biosynthesis of novel, potent, dimeric anthraquinones and structurally related compound families.

  4. Quantitation of pyrimidine dimers in DNA from UVB-irradiated alfalfa (Medicago sativa L.) seedlings

    International Nuclear Information System (INIS)

    Quaite, F.E.; Sutherland, B.M.; Sutherland, J.C.


    Depletion of stratospheric ozone will increase the solar ultraviolet radiation in the range from 290-320 nm (UVB) that reaches the surface of the earth, placing an increased UV burden on exposed organisms. One consequence of increased UVB may be decreased productivity of crop plants. A principal lesion caused by UV in DNA is the cyclobutyl pyrimidine dimer. We have adapted a method for measuring these dimers in nanogram quantities of non-radioactive DNA for use in UV-irradiated plants. We find that biologically relevant doses of broad band UVB radiation induce easily detectable frequencies of pyrimidine dimers in the DNA of irradiated alfalfa sprout leaves and that the dose response for dimer formation is linear up to doses of at least 690 J/m 2 . We also find easily measurable frequencies of dimers in the leaves of seedlings grown in glass filtered sunlight but not exposed to additional UVB, suggesting that significant number of dimers are formed in plants exposed to normal sunlight. 27 refs., 3 figs., 1 tab

  5. Impaired thromboxane receptor dimerization reduces signaling efficiency: A potential mechanism for reduced platelet function in vivo. (United States)

    Capra, Valérie; Mauri, Mario; Guzzi, Francesca; Busnelli, Marta; Accomazzo, Maria Rosa; Gaussem, Pascale; Nisar, Shaista P; Mundell, Stuart J; Parenti, Marco; Rovati, G Enrico


    Thromboxane A 2 is a potent mediator of inflammation and platelet aggregation exerting its effects through the activation of a G protein-coupled receptor (GPCR), termed TP. Although the existence of dimers/oligomers in Class A GPCRs is widely accepted, their functional significance still remains controversial. Recently, we have shown that TPα and TPβ homo-/hetero-dimers interact through an interface of residues in transmembrane domain 1 (TM1) whose disruption impairs dimer formation. Here, biochemical and pharmacological characterization of this dimer deficient mutant (DDM) in living cells indicates a significant impairment in its response to agonists. Interestingly, two single loss-of-function TPα variants, namely W29C and N42S recently identified in two heterozygous patients affected by bleeding disorders, match some of the residues mutated in our DDM. These two naturally occurring variants display a reduced potency to TP agonists and are characterized by impaired dimer formation in transfected HEK-293T cells. These findings provide proofs that lack of homo-dimer formation is a crucial process for reduced TPα function in vivo, and might represent one molecular mechanism through which platelet TPα receptor dysfunction affects the patient(s) carrying these mutations. Copyright © 2016 Elsevier Inc. All rights reserved.

  6. Dimers of nineteen-electron sandwich compounds: Crystal and electronic structures, and comparison of reducing strengths

    KAUST Repository

    Mohapatra, Swagat Kumar; Fonari, Alexandr; Risko, Chad; Yesudas, Kada; Moudgil, Karttikay; Delcamp, Jared Heath; Timofeeva, Tatiana V.; Bredas, Jean-Luc; Marder, Seth R.; Barlow, Stephen J.


    The dimers of some Group 8 metal cyclopentadienyl/ arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the Xray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central C-C σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these C-C bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2]2, rather similar (-1.97 to-2.15 V vs. FeCp2 +/0 in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed.

  7. Preparation and properties of a novel macro porous Ni2+-imprinted chitosan foam adsorbents for adsorption of nickel ions from aqueous solution. (United States)

    Guo, Na; Su, Shi-Jun; Liao, Bing; Ding, Sang-Lan; Sun, Wei-Yi


    In this study, novel macro porous Ni 2+ -imprinted chitosan foam adsorbents (F-IIP) were prepared using sodium bicarbonate and glycerine to obtain a porogen for adsorbing nickel ions from aqueous solutions. The use of the ion-imprinting technique for adsorbents preparation improved the nickel ion selectivity and adsorption capacity. We characterised the imprinted porous foam adsorbents in terms of the effects of the initial pH value, initial metal ion concentration, and contact time on the adsorption of nickel ions. The adsorption process was described best by Langmuir monolayer adsorption models, and the maximum adsorption capacity calculated from the Langmuir equation was 69.93mgg -1 . The kinetic data could be fitted to a pseudo-second-order equation. Our analysis of selective adsorption demonstrated the excellent preference of the F-IIP foams for nickel ions compared with other coexisting metal ions. Furthermore, tests over five cycle runs suggested that the F-IIP foam adsorbents had good durability and efficiency. Copyright © 2017 Elsevier Ltd. All rights reserved.

  8. Effects of inorganic acids and divalent hydrated metal cations (Mg(2+), Ca(2+), Co(2+), Ni(2+)) on γ-AlOOH sol-gel process. (United States)

    Zhang, Jian; Xia, Yuguo; Zhang, Li; Chen, Dairong; Jiao, Xiuling


    In-depth understanding of the sol-gel process plays an essential role in guiding the preparation of new materials. Herein, the effects of different inorganic acids (HCl, HNO3 and H2SO4) and divalent hydrated metal cations (Mg(2+), Ca(2+), Co(2+), Ni(2+)) on γ-AlOOH sol-gel process were studied based on experiments and density functional theory (DFT) calculations. In these experiments, the sol originating from the γ-AlOOH suspension was formed only with the addition of HCl and HNO3, but not with H2SO4. Furthermore, the DFT calculations showed that the strong adsorption of HSO4(-) on the surface of the γ-AlOOH particles, and the hydrogen in HSO4(-) pointing towards the solvent lead to an unstable configuration of electric double layer (EDL). In the experiment, the gelation time sequence of γ-AlOOH sol obtained by adding metal ions changed when the ionic strength was equal to or greater than 0.198 mol kg(-1). The DFT calculations demonstrated that the adsorption energy of hydrated metal ions on the γ-AlOOH surface can actually make a difference in the sol-gel process.

  9. Magnetic field induced random pulse trains of magnetic and acoustic noises in martensitic single-crystal Ni2MnGa (United States)

    Daróczi, Lajos; Piros, Eszter; Tóth, László Z.; Beke, Dezső L.


    Jerky magnetic and acoustic noises were evoked in a single variant martensitic Ni2MnGa single crystal (produced by uniaxial compression) by application of an external magnetic field along the hard magnetization direction. It is shown that after reaching the detwinning threshold, spontaneous reorientation of martensite variants (twins) leads not only to acoustic emission but magnetic two-directional noises as well. At small magnetic fields, below the above threshold, unidirectional magnetic emission is also observed and attributed to a Barkhausen-type noise due to magnetic domain wall motions during magnetization along the hard direction. After the above first run, in cycles of decreasing and increasing magnetic field, at low-field values, weak, unidirectional Barkhausen noise is detected and attributed to the discontinuous motion of domain walls during magnetization along the easy magnetization direction. The magnetic noise is also measured by constraining the sample in the same initial variant state along the hard direction and, after the unidirectional noise (as obtained also in the first run), a two-directional noise package is developed and it is attributed to domain rotations. From the statistical analysis of the above noises, the critical exponents, characterizing the power-law behavior, are calculated and compared with each other and with the literature data. Time correlations within the magnetic as well as acoustic signals lead to a common scaled power function (with β =-1.25 exponent) for both types of signals.

  10. Effect of cobalt on microstructure and properties of AlCr1.5CuFeNi2Cox high-entropy alloys (United States)

    Kukshal, Vikas; Patnaik, Amar; Bhat, I. K.


    The present paper investigates the effect of Co addition on the alloying behaviour, microstructure and the resulting properties of cast AlCr1.5CuFeNi2Cox high-entropy alloys intended to be used for high temperature applications. The elements Al, Cr, Cu, Fe, Ni and Co (Purity > 99) weighing approximately 800 g was melted in a high temperature vacuum induction furnace. The microstructure, phase transformation, density, microhardness and compressive strength of the samples were analysed using x-ray diffraction (XRD), scanning electron microscopes (SEM), Vickers microhardness tester and universal Testing machine. The crystalline structure of the alloys exhibits simple FCC and BCC phases. The microstructures investigation of the alloys shows the segregation of copper in the interdendritic region resulting in Cu-rich FCC phase. The addition of Co further enhances the formation of FCC phase resulting in the decrease in micro hardness value of the alloys, which varies from 471 HV to 364 HV with increase in the cobalt content from x = 0 to x = 1 (molar ratio). The similar decreasing trend is also observed for the compressive strength of the alloys.

  11. Phase stability and tensile properties of Co-free Al0.5CrCuFeNi2 high-entropy alloys

    International Nuclear Information System (INIS)

    Ng, Chun; Guo, Sheng; Luan, Junhua; Wang, Qing; Lu, Jian; Shi, Sanqiang; Liu, C.T.


    Highlights: • The solid solution phase in the high-entropy alloy was confirmed to be metastable. • The alloy exhibited microstructural and mechanical stability against annealing. • Only as-cast alloys showed sufficient tensile plasticity. • A large variability of the measured tensile properties was recorded. • The alloys showing slip banding behavior did not necessarily have tensile ductility. -- Abstract: High-entropy alloys (HEAs) are becoming new research frontiers in the metallic materials field. The phase stability of HEAs is of critical significance, but a convincing understanding on it has been somewhat held back by the slow diffusion kinetics, which prevents the completion of diffusion assisted phase transformations toward the equilibrium state. Here a unique methodology, combining both the thermomechanical treatments and thermodynamic calculations, was employed to reveal the phase stability of HEAs, exemplified using the newly developed Al 0.5 CrCuFeNi 2 alloy. The metastable nature of the solid solution phases in this high-entropy alloy was uncovered through thermomechanical treatments induced phase transformations, and supported by the thermodynamic calculations. Meanwhile, the tensile properties for both the as-cast and thermomechanically treated alloys were measured, and correlated to their indentation behavior

  12. Thermally activated 3D to 2D structural transformation of [Ni2(en)2(H2O)6(pyr)]·4H2O flexible coordination polymer

    International Nuclear Information System (INIS)

    Begović, Nebojša N.; Blagojević, Vladimir A.; Ostojić, Sanja B.; Radulović, Aleksandra M.; Poleti, Dejan; Minić, Dragica M.


    Thermally activated 3D to 2D structural transformation of the binuclear [Ni 2 (en) 2 (H 2 O) 6 (pyr)]·4H 2 O complex was investigated using a combination of theoretical and experimental methods. Step-wise thermal degradation (dehydration followed by release of ethylene diamine) results in two layered flexible coordination polymer structures. Dehydration process around 365 K results in a conjugated 2D structure with weak interlayer connectivity. It was shown to be a reversible 3D to 2D framework transformation by a guest molecule, and rehydration of the dehydration product occurs at room temperature in saturated water vapor. Rehydrated complex exhibits lower dehydration temperature, due to decreased average crystalline size, with higher surface area resulting in easier release and diffusion of water during dehydration. Thermal degradation of dehydration around 570 K, results in loss of ethylene diamine, producing a related 2D layered polymer structure, without interconnectivity between individual polymer layers. - Highlights: • Reversible 3D to 2D framework topochemical transformation on dehydration around 365 K. • Resulting polymer exhibits 2D layered structure with weak interlayer connectivity. • Dehydration is fully reversible in saturated water vapor at room temperature. • Further degradation around 570 K yields 2D polymer without interlayer connectivity. • 2D polymer exhibits conjugated electronic system

  13. (001) 3C SiC/Ni contact interface: In situ XPS observation of annealing induced Ni2Si formation and the resulting barrier height changes (United States)

    Tengeler, Sven; Kaiser, Bernhard; Chaussende, Didier; Jaegermann, Wolfram


    The electronic states of the (001) 3C SiC/Ni interface prior and post annealing are investigated via an in situ XPS interface experiment, allowing direct observation of the induced band bending and the transformation from Schottky to ohmic behaviour for the first time. A single domain (001) 3C SiC sample was prepared via wet chemical etching. Nickel was deposited on the sample in multiple in situ deposition steps via RF sputtering, allowing observation of the 3C SiC/Ni interface formation. Over the course of the experiments, an upward band bending of 0.35 eV was observed, along with defect induced Fermi level pinning. This indicates a Schottky type contact behaviour with a barrier height of 0.41 eV. The subsequent annealing at 850 °C for 5 min resulted in the formation of a Ni2Si layer and a reversal of the band bending to 0.06 eV downward. Thus explaining the ohmic contact behaviour frequently reported for annealed n-type 3C SiC/Ni contacts.

  14. Application of long-range ordering in the synthesis of a nanoscale Ni2 (Cr,Mo) superlattice with high strength and high ductility

    International Nuclear Information System (INIS)

    Tawancy, H.M.; Aboelfotoh, M.O.


    We demonstrate that bulk nanoscale materials with high strength and high ductility can be synthesized by using long-range ordering in certain alloy systems. In the case of a Ni-18.6 atomic % Mo-15.1 atomic % Cr, a bulk nanoscale superlattice of Ni 2 (Cr,Mo) isomorphous with Pt 2 Mo has been synthesized by thermal aging at 700 deg. C. The superlattice is shown to have high strength and high ductility as well as high thermal stability. Although the yield strength is nearly doubled in the ordered state exceeding 800 MPa, the material is found to maintain about 70% of its initial tensile ductility corresponding to 42% engineering strain. This behavior has been related to the crystallography of the ordering transformation. Although most of the slip systems of the parent face-centered cubic lattice are suppressed by ordering, most of the twinning systems remain energetically favorable. Therefore, deformation in the ordered state is found to predominantly occur by twinning rather than by slip giving rise to the observed combination of high strength and high ductility

  15. Hard x-ray photoemission study of the temperature-induced valence transition system EuNi2(Si1-xGex) 2 (United States)

    Ichiki, Katsuya; Mimura, Kojiro; Anzai, Hiroaki; Uozumi, Takayuki; Sato, Hitoshi; Utsumi, Yuki; Ueda, Shigenori; Mitsuda, Akihiro; Wada, Hirofumi; Taguchi, Yukihiro; Shimada, Kenya; Namatame, Hirofumi; Taniguchi, Masaki


    We investigated the bulk-derived electronic structure of the temperature-induced valence transition system EuNi2(Si1 -xGex )2 (x =0.70 , 0.79, and 0.82) by means of hard x-ray photoemission spectroscopy (HAXPES). The HAXPES spectra clearly show distinct temperature dependencies in the spectral intensities of the Eu2 + and Eu3 +3 d components. For x =0.70 , the changes in the Eu2 + and Eu3 +3 d spectral components with temperature reflect a continuous valence transition, whereas the sudden changes for x =0.79 and 0.82 reflect first-order valence transitions. The Eu 3 d spectral shapes for all x and particularly the drastic changes in the Eu3 +3 d feature with temperature are validated by a theoretical calculation based on the single-impurity Anderson model (SIAM). SIAM analysis reveals that the valence transition for each x is controlled by the c -f hybridization strength and the charge-transfer energy. Furthermore, the c -f hybridization strength governs the valence transition of this system, which is either first order or continuous, consistent with Kondo volume collapse.

  16. Comparative toxicity of VO3-, CrO42-, Mn2+, Co2+, Ni2+, Cu2+, Zn2+, and Cd2+ to lettuce seedlings

    International Nuclear Information System (INIS)

    Berry, W.L.


    Lettuce seeds imbibed, germinated, and grown in a 0.1-strength modified Hoagland culture solution were subjected to a series of increasing concentrations of individual heavy metals up to and exceeding lethal levels. After an exposure of 5 days, seedlings were harvested, examined, and measured to determine toxic effects. A log--log plot of root length (yield) vs. heavy metal concentration was made for each metal to produce a dose response curve. The curves showed a growth plateau at low concentrations of the respective metals which was equivalent to the growth of the control. All metals inhibited root growth and caused lethal toxicity in the sub- and low-milliequivalent range. When concentrations of the tested metals exceeded their thresholds of acute toxicity, root growth was inhibited. In the zone of inhibition, between the acute toxic threshold and complete inhibition, the log--log dose response curves were approximately linear or were a series of linear steps. The threshold toxicity and the response slope were characteristic for each metal. Seedling lettuce showed a monophasic response to VO 3 - , Cu 2+ , and Zn 2+ ; a biphasic response to CrO 4 2 -, Mn 2+ , Ni 2+ , and Cd 2+ ; and a quadraphasic response to Co 2+ . The acute toxicity threshold on an equivalent basis increased according to the following sequence: Cd 2+ much less than VO 3 - 2+ 2+ 2+ 4 2- 2+ much less than Mn 2+ . On this basis, Cd 2+ is the most toxic of the trace elements tested

  17. Effect of ageing on the microstructural stability of cold-worked titanium-modified 15Cr-15Ni-2.5Mo austenitic stainless steel

    International Nuclear Information System (INIS)

    Venkadesan, S.; Bhaduri, A.K.; Rodriguez, P.; Padmanabhan, K.A.


    A titanium-modified 15Cr-15Ni-2.5Mo austenitic stainless steel conforming to ASTM A 771 (UNS S 38660), commercially called Alloy D9, is being indigenously developed for application as material for the fuel clad and the hexagonal wrapper for fuel subassemblies of the Prototype Fast Breeder Reactor. As this material would be used in the cold-worked condition and would be subjected to prolonged exposure to elevated service temperatures, the effect of ageing on the microstructural stability was studied as a function of the amount of cold work. The material was given 2.5-30% prior cold work and then aged at temperatures in the range 923 to 1173 K for times ranging from 0.25 to 1000 h. Hardness measurements made before and after ageing were correlated with the Larson-Miller parameter to determine the highest stable prior cold-work level. Optical microscopy was used to study the microstructural changes. The influence of prolonged exposure for two and three years at the operating temperatures of clad and wrapper, on the elevated temperature tensile properties of a 20% prior cold-worked Alloy D9 was also studied through accelerated ageing treatments based on the present parametric approach. (orig.)

  18. Thermodynamic characterization of Ni3TeO6, Ni2Te3O8 and NiTe2O5 (United States)

    Dawar, Rimpi; Babu, R.; Ananthasivan, K.; Anthonysamy, S.


    Measurement of vapour pressure of TeO2(g) over the biphasic mixture Ni3TeO6 (s) + NiO(s) in the temperature range 1143-1272 K was carried out using transpiration-thermogravimetric technique (TTG). Gibbs energy of formation of Ni3TeO6 was obtained from the temperature dependence of vapour pressure of TeO2 (g) generated by the incongruent vapourisation reaction, Ni3TeO6 (s) → NiO(s) + TeO2 (g) + 1/2 O2 in the temperature range 1143-1272 K. An isoperibol type drop calorimeter was used to measure the enthalpy increments of Ni3TeO6, Ni2Te3O8 and NiTe2O5. Thermodynamic functions viz., heat capacity, entropy and Gibbs energy functions of these compounds were derived from the experimentally measured enthalpy increment values. Third-law analysis was carried out to ascertain absence of temperature dependent systematic errors in the measurement of vapour pressure of TeO2 (g). A value of -1265.1 ± 1.5 kJ mol-1 was obtained for Δ Hf,298K o (Ni3TeO6) using third-law analysis.

  19. Kinetic and theoretical studies on the protonation of [Ni(2-SC6H4N){PhP(CH2CH2PPh2)2}]+: nitrogen versus sulfur as the protonation site. (United States)

    Petrou, Athinoula L; Koutselos, Andreas D; Wahab, Hilal S; Clegg, William; Harrington, Ross W; Henderson, Richard A


    The complexes [Ni(4-Spy)(triphos)]BPh(4) and [Ni(2-Spy)(triphos)]BPh(4) {triphos = PhP(CH(2)CH(2)PPh(2))(2), 4-Spy = 4-pyridinethiolate, 2-Spy = 2-pyridinethiolate} have been prepared and characterized both spectroscopically and using X-ray crystallography. In both complexes the triphos is a tridentate ligand. However, [Ni(4-Spy)(triphos)](+) comprises a 4-coordinate, square-planar nickel with the 4-Spy ligand bound to the nickel through the sulfur while [Ni(2-Spy)(triphos)](+) contains a 5-coordinate, trigonal-bipyramidal nickel with a bidentate 2-Spy ligand bound to the nickel through both sulfur and nitrogen. The kinetics of the reactions of [Ni(4-Spy)(triphos)](+) and [Ni(2-Spy)(triphos)](+) with lutH(+) (lut = 2,6-dimethylpyridine) in MeCN have been studied using stopped-flow spectrophotometry, and the two complexes show very different reactivities. The reaction of [Ni(4-Spy)(triphos)](+) with lutH(+) is complete within the deadtime of the stopped-flow apparatus (2 ms) and corresponds to protonation of the nitrogen. However, upon mixing [Ni(2-Spy)(triphos)](+) and lutH(+) a reaction is observed (on the seconds time scale) to produce an equilibrium mixture. The mechanistic interpretation of the rate law has been aided by the application of MSINDO semiempirical and ADF calculations. The kinetics and calculations are consistent with the reaction between [Ni(2-Spy)(triphos)](+) and lutH(+) involving initial protonation of the sulfur followed by dissociation of the nitrogen and subsequent transfer of the proton from sulfur to nitrogen. The factors affecting the position of protonation and the coupling of the coordination state of the 2-pyridinethiolate ligand to the site of protonation are discussed.

  20. Facile one-pot synthesis of Ni2+-doped (NH4)2V3O8 nanoflakes@Ni foam with visible-light-driven photovoltaic behavior for supercapacitor application (United States)

    Zhou, Qingfeng; Gong, Yun; Lin, Jianhua


    In the present work, Ni2+-doped (NH4)2V3O8 nanoflakes are in situ grown on Ni foam through a facile one-pot hydrothermal technique in a NH4VO3 aqueous solution. The Ni2+-doped (NH4)2V3O8@Ni foam composite material can be used as binder- and conductivity agent-free electrode in supercapacitor, it manifests a large specific capacitance of 465.5 F g-1 at a current density of 0.2 A g-1 and a superior rate capability of 317.5 F g-1 at 10 A g-1, which is beneficial from its three-dimensional porous architecture cross-linked by the ultrathin Ni2+-doped (NH4)2V3O8 nanoflakes on Ni foam. Meanwhile, the Ni2+-doped (NH4)2V3O8@Ni foam//Activated carbon asymmetric supercapacitor can deliver a maximum energy density of 20.1 W h kg-1 at a power density of 752.0 W kg-1. Significantly, the Ni2+-doped (NH4)2V3O8@Ni foam electrode possesses reversible electrochromic behavior, and it shows obvious visible light-driven photoresponse with much higher specific capacitance (645.3 F g-1 at 0.5 A g-1) under illumination (650 nm > λ > 350 nm, 100 mW cm-2), which is probably associated with the semiconducting characteristics of the spin-polarized (NH4)2V3O8 and the quantum confinement effect of the nanoflakes.