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Sample records for axial ligand effects

  1. Spectroscopic properties and electronic structure of five- and six-coordinate iron(II) porphyrin NO complexes: Effect of the axial N-donor ligand.

    Science.gov (United States)

    Praneeth, V K K; Näther, Christian; Peters, Gerhard; Lehnert, Nicolai

    2006-04-01

    In this paper, the differences in the spectroscopic properties and electronic structures of five- and six-coordinate iron(II) porphyrin NO complexes are explored using [Fe(TPP)(NO)] (1; TPP = tetraphenylporphyrin) and [Fe(TPP)(MI)(NO)] (2; MI = 1-methylimidazole) type systems. Binding of N-donor ligands in axial position trans to NO to five-coordinate complexes of type 1 is investigated using UV-vis absorption and 1H NMR spectroscopies. This way, the corresponding binding constants Keq are determined and the 1H NMR spectra of 1 and 2 are assigned for the first time. In addition, 1H NMR allows for the determination of the degree of denitrosylation in solutions of 1 with excess base. The influence of the axial ligand on the properties of the coordinated NO is then investigated. Vibrational spectra (IR and Raman) of 1 and 2 are presented and assigned using isotope substitution and normal-coordinate analysis. Obtained force constants are 12.53 (N-O) and 2.98 mdyn/A (Fe-NO) for 1 compared to 11.55 (N-O) and 2.55 mdyn/A (Fe-NO) for 2. Together with the NMR results, this provides experimental evidence that binding of the trans ligand weakens the Fe-NO bond. The principal bonding schemes of 1 and 2 are very similar. In both cases, the Fe-N-O subunit is strongly bent. Donation from the singly occupied pi* orbital of NO into d(z2) of iron(II) leads to the formation of an Fe-NO sigma bond. In addition, a medium-strong pi back-bond is present in these complexes. The most important difference in the electronic structures of 1 and 2 occurs for the Fe-NO sigma bond, which is distinctively stronger for 1 in agreement with the experimental force constants. The increased sigma donation from NO in 1 also leads to a significant transfer of spin density from NO to iron, as has been shown by magnetic circular dichroism (MCD) spectroscopy in a preceding Communication (Praneeth, V. K. K.; Neese, F.; Lehnert, N. Inorg. Chem. 2005, 44, 2570-2572). This is confirmed by the 1H NMR results

  2. Study of axial magnetic effect

    Energy Technology Data Exchange (ETDEWEB)

    Braguta, Victor [IHEP, Protvino, Moscow region, 142284 Russia ITEP, B. Cheremushkinskaya street 25, Moscow, 117218 (Russian Federation); School of Biomedicine, Far Eastern Federal University, Ajax 10 Building 25, Russian island, Vladivostok, 690922 (Russian Federation); Chernodub, M. N. [CNRS, Laboratoire de Mathématiques et Physique Théorique, Université François-Rabelais Tours, Fédération Denis Poisson, Parc de Grandmont, 37200 Tours, France Department of Physics and Astronomy, University of Gent, Krijgslaan 281, S9, B-9000 Gent (Belgium); School of Biomedicine, Far Eastern Federal University, Ajax 10 Building 25, Russian island, Vladivostok, 690922 (Russian Federation); Goy, V. A. [School of Natural Sciences, Far Eastern Federal University, Sukhanova street 8, Vladivostok, 690950 (Russian Federation); Landsteiner, K. [Instituto de Física Teórica UAM/CSIC, C/ Nicolás Cabrera 13-15, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid (Spain); Molochkov, A. V. [School of Biomedicine, Far Eastern Federal University, Ajax 10 Building 25, Russian island, Vladivostok, 690922 (Russian Federation); Ulybyshev, M. [ITEP, B. Cheremushkinskaya street 25, Moscow, 117218 Russia Institute for Theoretical Problems of Microphysics, Moscow State University, Moscow, 119899 (Russian Federation)

    2016-01-22

    The Axial Magnetic Effect manifests itself as an equilibrium energy flow of massless fermions induced by the axial (chiral) magnetic field. Here we study the Axial Magnetic Effect in the quenched SU(2) lattice gauge theory with massless overlap fermions at finite temperature. We numerically observe that in the low-temperature hadron phase the effect is absent due to the quark confinement. In the high-temperature deconfinement phase the energy flow is an increasing function of the temperature which reaches the predicted asymptotic T{sup 2} behavior at high temperatures. We find, however, that energy flow is about one order of magnitude lower compared to a theoretical prediction.

  3. Influence of axial and peripheral ligands on the electronic structure of titanium phthalocyanines

    DEFF Research Database (Denmark)

    Pickup, David F.; García Lastra, Juan Maria; Rogero, Celia;

    2013-01-01

    To discover how molecular changes affect the electronic structure of dye molecules for solar cells, we have investigated four titanium phthalocyanines customized by axial and peripheral ligands (monodentate oxo versus bidentate catechol and tert-butyl versus tert-butylphenoxy, respectively). X......-ray absorption spectroscopy and photoelectron spectroscopy were combined with density functional theory (DFT) and crystal-field multiplet calculations to characterize the Ti 3d and N 2p valence electrons that form the frontier orbitals. When a monodentate oxo axial ligand was replaced by a bidentate catechol...

  4. The met axial ligand determines the redox potential in Cu-A sites

    DEFF Research Database (Denmark)

    Ledesma, G.N.; Murgida, D.H.; Ly, H.K.;

    2007-01-01

    The replacement of the axial methionine ligand in a native Cu-A protein rendered a series of stable mutants with spectroscopic features of a mixed valence center. The mutations resulted in minor perturbations of the electronic structure of this site but led to significant changes in the redox pot...

  5. Histidine is the axial ligand to cytochrome alpha 3 in cytochrome c oxidase

    OpenAIRE

    Stevens, Tom H.; Chan, Sunney I.

    1981-01-01

    The nitric oxide-bound complexes of reduced yeast cytochrome c oxidase incorporated with [1,3-15N2]histidine have been investigated by EPR spectroscopy. The results of this study have allowed the unambiguous identification of histidine as the endogenous axial ligand to cytochrome alpha 3.

  6. Building-up novel coordination polymer with Zn(II) porphyrin dimer: Synthesis, structures, surface morphology and effect of axial ligands

    Indian Academy of Sciences (India)

    Sk Asif Ikbal; Sanfaori Brahma; Avinash Dhamija; Sankar Prasad Rath

    2014-09-01

    Highly flexible Zn(II)1,2-bis(meso-octaethylporphyrin)ethane (1) has been used as host in which two porphyrin rings are found to be face-to-face in non-coordinating solvents. Upon addition of one relatively smaller 4,4′-dipyridine (L1) and one extended N,N′-bispyridine-4-yl-methylene ethylenediamine (L2) guest ligands, the syn conformation of 1 is switched to the anti complexes 1·(L1)2 and 1·L2, respectively. Single crystal X-ray structures of all the complexes are reported in which a stable one-dimensional coordination polymer is produced only in 1·L2 that is, to the best of our knowledge, the first structural report of 1D-coordination polymer with porphyrin dimer. Solution structures of the complexes along with binding studies in solution between 1 and L have also been investigated. The morphology of the polymeric complex 1·L2 on silicon wafer surface was examined by Atomic Force Microscopy (AFM) in which the crystalline islands of well defined facets of size ranging from 200-550 nm perimeter and a height of 20-40 nm have been observed.

  7. Mass Effect on Axial Charge Dynamics

    CERN Document Server

    Guo, Er-dong

    2016-01-01

    We studied effect of finite quark mass on the dynamics of axial charge using the D3/D7 model in holography. The mass term in axial anomaly equation affects both the fluctuation (generation) and dissipation of axial charge. We studied the dependence of the effect on quark mass and external magnetic field. For axial charge generation, we calculated the mass diffusion rate, which characterizes the helicity flipping rate. The rate is a non-monotonous function of mass and can be significantly enhanced by the magnetic field. The diffusive behavior is also related to a divergent susceptibility of axial charge. For axial charge dissipation, we found that in the long time limit, the mass term dissipates all the charge effectively generated by parallel electric and magnetic fields. The result is consistent with a relaxation time approximation. The rate of dissipation through mass term is a monotonous increasing function of both quark mass and magnetic field.

  8. Monophthalocyanine complexes of samarium and terbium with axial ligands:synthesis, structure and optoelectronic properties

    Institute of Scientific and Technical Information of China (English)

    Alexander A Maleev; Mikhail N Bochkarev; Anatoly P Pushkarev; Vasily A Ilichev; Mikhail A Lopatin; Maxim A Samsonov; Georgy K Fukin; Georgy L Pakhomov; Vladislav V Travkin; Ivan D Grishin

    2014-01-01

    The monophthalocyanine complexes of samarium and terbium containing axial 2-mercaptobenzothiazole (PcSm(MBT) (1)), 2-(2-benzoxazol-2-yl) phenolate (PcTb(OON) (2)) or 2-(2-benzothiazol-2-yl)phenolate (PcTb(SON) (3)) ligands were synthe-sized and identified by elemental, LDI-TOF and X-ray (for 1) analysis. Photoluminescence (PL) and electroluminescence (EL) spec-tra of the compounds contained only emission bands of phthalocyanine and axial ligands but did not contain the bands of f-f transi-tions. It was found that among the complexes 1, 2, 3 the latter had highest photoconductivity (~10–7 S/cm) and photovoltaic properties. An organic photovoltaic device (OPV) of configuration of ITO/3/C60/Alq3/Al revealed open-circuit voltage (VOC) of 0.24 V and short current density (ISC) of 0.3μA/cm2 under illumination by a xenon lamp at 17 mW/cm2.

  9. Turbulence Effects of Axial Flow Hydrokinetic Turbines

    Science.gov (United States)

    Hill, C.; Chamorro, L. P.; Neary, V. S.; Morton, S.; Sotiropoulos, F.

    2011-12-01

    Axial flow hydrokinetic turbines provide a method for extracting the kinetic energy available in unidirectional (river), bidirectional (tidal) and marine currents; however, a deep understanding of the wake dynamics, momentum recovery, geomorphologic effects, and ecological interaction with these hydrokinetic turbines is required to guarantee their economical and environmental viability. The St. Anthony Falls Laboratory (SAFL) at the University of Minnesota (UMN) has performed physical modeling experiments using a 1:10 scale axial flow tidal turbine in the SAFL Main Channel, a 2.75m x 1.8m x 80m open channel test facility. A sophisticated control system allows synchronous measurements of turbine torque and rotational speed along with high resolution 3-D velocity measurements within the channel. Using acoustic Doppler velocimeters (ADVs), high resolution 3-D velocity profile data were collected up to 15 turbine diameters downstream of the turbine location. These data provide valuable information on the wake characteristics (turbulence, Reynolds stresses, etc.) resulting from a rotating axial flow hydrokinetic machine. Regions of high turbulence and shear zones that persist in the near wake regions are delineated along with the velocity deficit and momentum recovery within the wake downstream of the device. Synchronous ADV data shed light on the rotational and meandering characteristics of the wake and its potential impacts on the local geomorphology and hydrodynamic environment. This dataset on single hydrokinetic turbine flow characteristics is the basis for further work on the optimal arrangement and performance environment for arrays of similar hydrokinetic devices.

  10. Pulsed EPR/ENDOR characterization of perturbations of the Cu(A) center ground state by axial methionine ligand mutations.

    Science.gov (United States)

    Slutter, C E; Gromov, I; Epel, B; Pecht, I; Richards, J H; Goldfarb, D

    2001-06-01

    The effect of axial ligand mutation on the Cu(A) site in the recombinant water soluble fragment of subunit II of Thermus thermophilus cytochrome c oxidase ba(3) has been investigated. The weak methionine ligand was replaced by glutamate and glutamine which are stronger ligands. Two constructs, M160T0 and M160T9, that differ in the length of the peptide were prepared. M160T0 is the original soluble fragment construct of cytochrome ba(3) that encodes 135 amino acids of subunit II, omitting the transmembrane helix that anchors the domain in the membrane. In M160T9 nine C-terminal amino acids are missing, including one histidine. The latter has been used to reduce the amount of a secondary T2 copper which is most probably coordinated to a surface histidine in M160T0. The changes in the spin density in the Cu(A) site, as manifested by the hyperfine couplings of the weakly and strongly coupled nitrogens, and of the cysteine beta-protons, were followed using a combination of advanced EPR techniques. X-band ( approximately 9 GHz) electron-spin-echo envelope modulation (ESEEM) and two-dimensional (2D) hyperfine sublevel correlation (HYSCORE) spectroscopy were employed to measure the weakly coupled (14)N nuclei, and X- and W-band (95 GHz) pulsed electron-nuclear double resonance (ENDOR) spectroscopy for probing the strongly coupled (14)N nuclei and the beta-protons. The high field measurements were extremely useful as they allowed us to resolve the T2 and Cu(A) signals in the g( perpendicular) region and gave (1)H ENDOR spectra free of overlapping (14)N signals. The effects of the M160Q and M160E mutations were: (i) increase in A( parallel)((63,65)Cu), (ii) larger hyperfine coupling of the weakly coupled backbone nitrogen of C153, (iii) reduction in the isotropic hyperfine interaction, a(iso), of some of the beta-protons making them more similar, (iv) the a(iso) value of one of the remote nitrogens of the histidine residues is decreased, thus distinguishing the two

  11. Isocyanide or nitrosyl complexation to hemes with varying tethered axial base ligand donors: synthesis and characterization.

    Science.gov (United States)

    Sharma, Savita K; Kim, Hyun; Rogler, Patrick J; A Siegler, Maxime; Karlin, Kenneth D

    2016-09-01

    A series of ferrous-heme 2,6-dimethylphenyl isocyanide (DIMPI) and ferrous-heme mononitrosyl complexes have been synthesized and characterized. The heme portion of the complexes studied is varied with respect to the nature of the axial ligand, including complexes, where it is covalently tethered to the porphyrinate periphery. Reduced heme complexes, [(F8)Fe(II)], [(P(Py))Fe(II)], [(P(Im))Fe(II)], and [(P(ImH))Fe(II)], where F8 = tetrakis(2,6-difluorophenyl)-porphyrinate and P(Py), P(Im), and P(ImH) are partially fluorinated tetraaryl porphyrinates with covalently appended axial base pyridyl/imidazolyl or histamine moieties, were employed; P(ImH) is a new construct. Room temperature addition of DIMPI to these iron(II) complexes affords the bis-isocyanide species [(F8)Fe(II)-(DIMPI)2] in the case of [(F8)Fe(II)], while for the other hemes, mono-DIMPI compounds are obtained, [(P(Py))Fe(II)-(DIMPI)] [(2)-DIMPI], [(P(Im))Fe(II)-(DIMPI)] [(3)-DIMPI], and [(P(ImH))Fe(II)-(DIMPI)] [(4)-DIMPI]. The structures of complexes (3)-DIMPI and (4)-DIMPI have been determined by single crystal X-ray crystallography, where interesting H…F(porphryinate aryl group) interactions are observed. (19)F-NMR spectra determined for these complexes suggest that H…F(porphyrinate aryl groups) attractions also occur in solution, the H atom coming either from the DIMPI methyl groups or from a porphyinate axial base imidazole or porphyrinate pyrrole. Similarly, we have used nitrogen monoxide to generate ferrous-nitrosyl complexes, a five-coordinate species for F8, [(F8)Fe(II)-(NO)], or low-spin six-coordinate compounds [(P(Py))Fe(II)-(NO)], [(P(Im))Fe(II)-(NO)], and [(P(ImH))Fe(II)-(NO)]. The DIMPI and mononitrosyl complexes have also been characterized using UV-Vis, IR, (1)H-NMR, and EPR spectroscopies. PMID:27350154

  12. Equilibria and kinetics for pH-dependent axial ligation of bromomethyl(aquo)cobaloxime by aliphatic amine ligands

    Indian Academy of Sciences (India)

    M Bhoopal; N Ravi Kumar Reddy; S Satyanarayana

    2003-04-01

    Kinetics and equilibria of axial ligation of bromomethyl(aquo) cobaloxime by a series of straight chain primary amines (methylamine, ethylamine, propylamine, butylamine, pentylamine, hexylamine), cycloamines (cyclopentylamine, cyclohexylamine, cycloheptylamine) and secondary amines (N,N-dimethylamine, N,N-diethylamine) have been measured as functions of pH by spectrophotometric technique in aqueous solution, ionic strength 1 M (KCl) at 25°C. The rate of substitution of H2O varies with the Ka of incoming ligand, thus establishing nucleophilic participation of the ligand in the transition state. Binding and kinetic data are interpreted based on the basicity and steric influence of the entering ligand. To compare the rate constants of the entering ligands, pH independent second-order rate constants (on) are calculated.

  13. Synthesis of Ruthenium(III Phthalocyanine with Di-axial Bromo Ligands - A Promising Molecular Conductor with Giant Negative Magnetoresistance

    Directory of Open Access Journals (Sweden)

    Mario A.V. Gamboa

    2015-01-01

    Full Text Available The electron transport of Phthalocyanines (Pc with central metal and di-axial ligands (such as FeIII(PcL2; where L = CN, Cl, Br originates from its intermolecular Pc π-π orbital overlap while its giant negative magnetoresistance (GNMR arises from its intramolecular Pc-π(HOMO and Fe-d (s=1/2 interaction. However, the π-d interaction tends to localize itinerant electrons resulting in the decrease in the conductivity of the FeIII(PcL2 series compared to the non-magnetic CoIII(PcL2 where π-d interaction is absent. More so, the axial ligand field energy of the FeIII(PcL2 system is found to have the ability to proportionally modulate the π-d interaction. In reference thereof, theoretical calculations point that isostructural RuIII(PcBr2 would provide the best balance of π-d orbital energy interplay. That is, RuIII(PcBr2 is expected to be a molecule with high electrical conductivity and GNMR which would make it an ideal magnetic molecular conductor. This paper reports on the synthesis of RuIII(PcBr2.

  14. Effect of axial heat flux distribution on CHF

    Energy Technology Data Exchange (ETDEWEB)

    Park, Cheol

    2000-10-01

    Previous investigations for the effect of axial heat flux distributions on CHF and the prediction methods are reviewed and summarized. A total of 856 CHF data in a tube with a non-uniform axial heat flux distribution has been compiled from the articles and analyzed using the 1995 Groeneveld look-up table. The results showed that two representative correction factors, K5 of the look-up table and Tongs F factor, can be applied to describe the axial heat flux distribution effect on CHF. However, they overpredict slightly the measured CHF, depending on the quality and flux peak shape. Hence, a corrected K5 factor, which accounts for the axial heat flux distribution effect is suggested to correct these trends. It predicted the CHF power for the compiled data with an average error of 1.5% and a standard deviation of 10.3%, and also provides a reasonable prediction of CHF locations.

  15. Nuclear Axial Currents in Chiral Effective Field Theory

    OpenAIRE

    Baroni, A.; Girlanda, L.; Pastore, S.; Schiavilla, R.; Viviani, M

    2015-01-01

    Two-nucleon axial charge and current operators are derived in chiral effective field theory up to one loop. The derivation is based on time-ordered perturbation theory, and accounts for cancellations between the contributions of irreducible diagrams and the contributions due to non-static corrections from energy denominators of reducible diagrams. Ultraviolet divergencies associated with the loop corrections are isolated in dimensional regularization. The resulting axial current is finite and...

  16. Synthesis, Spectroscopic, and Biological Studies on New Zirconium(IV) Porphyrins with Axial Ligand

    OpenAIRE

    Bajju, Gauri D.; Gita Devi; Sapna Katoch; Madhulika Bhagat; Deepmala; Ashu; Sujata Kundan; Sunil Kumar Anand

    2013-01-01

    A series of parasubstituted tetraphenylporphyrin zirconium(IV) salicylate complexes (SA/5-SSAZr(IV)RTPP, R = p-H, p-CH3, p-NO2, p-Cl, SA = salicylate, and 5-SSA = 5-sulfosalicylate) have been synthesized, and the spectral properties of free base porphyrins, their corresponding metallated, and axially ligated zirconium(IV) porphyrin compounds were compared with each other. A detailed analysis of ultraviolet-visible (UV-vis), proton nulcear magnetic resonance (1H NMR) spectroscopy, infrared (IR...

  17. Synthesis, Spectroscopic, and Biological Studies on New Zirconium(IV Porphyrins with Axial Ligand

    Directory of Open Access Journals (Sweden)

    Gauri D. Bajju

    2013-01-01

    Full Text Available A series of parasubstituted tetraphenylporphyrin zirconium(IV salicylate complexes (SA/5-SSAZr(IVRTPP, R = p-H, p-CH3, p-NO2, p-Cl, SA = salicylate, and 5-SSA = 5-sulfosalicylate have been synthesized, and the spectral properties of free base porphyrins, their corresponding metallated, and axially ligated zirconium(IV porphyrin compounds were compared with each other. A detailed analysis of ultraviolet-visible (UV-vis, proton nulcear magnetic resonance (1H NMR spectroscopy, infrared (IR spectroscopy, and elemental analysis suggested the transformation from free base porphyrins to zirconium(IV porphyrins. The ability of the metal in this complex for extra coordination of solvent molecules was confirmed by ESI-MS spectra. Besides the fluorescence, cyclic voltammetry, and thermogravimetric studies, the complexes were also screened for antimicrobial and anticancer activities. Among all the complexes, 5-SSAZr(p-NO2TPP shows high antibacterial activity.

  18. Synthesis, Spectroscopic, and Biological Studies on New Zirconium(IV) Porphyrins with Axial Ligand

    Science.gov (United States)

    Bajju, Gauri D.; Devi, Gita; Katoch, Sapna; Bhagat, Madhulika; Deepmala; Ashu; Kundan, Sujata; Anand, Sunil Kumar

    2013-01-01

    A series of parasubstituted tetraphenylporphyrin zirconium(IV) salicylate complexes (SA/5-SSAZr(IV)RTPP, R = p-H, p-CH3, p-NO2, p-Cl, SA = salicylate, and 5-SSA = 5-sulfosalicylate) have been synthesized, and the spectral properties of free base porphyrins, their corresponding metallated, and axially ligated zirconium(IV) porphyrin compounds were compared with each other. A detailed analysis of ultraviolet-visible (UV-vis), proton nulcear magnetic resonance (1H NMR) spectroscopy, infrared (IR) spectroscopy, and elemental analysis suggested the transformation from free base porphyrins to zirconium(IV) porphyrins. The ability of the metal in this complex for extra coordination of solvent molecules was confirmed by ESI-MS spectra. Besides the fluorescence, cyclic voltammetry, and thermogravimetric studies, the complexes were also screened for antimicrobial and anticancer activities. Among all the complexes, 5-SSAZr(p-NO2TPP) shows high antibacterial activity. PMID:24106455

  19. Effect of axial mixing on RDC and PSE columns performance

    CERN Document Server

    Bastani, D

    2001-01-01

    Using the experimental data obtained from two RDC columns at two different sizes (7.62 and 21.9 cm) and one PSE column with 21.5 cm size, the effect of axial mixing on the performance of these columns was studied. Comparison between the experimental and theoretical (neglecting the axial mixing) number of transfer units indicates that, this effect in PSE columns is more than RDC columns (400% and 200% respectively). These results show that this effect can increase the height of the PSE column up to 4 times for a specific efficiency. Also the results show that this effect is more in law interfacial tension systems, which shows no need of application of agitation facilities when these systems are used.

  20. Coenzyme B12 model studies: Equilibrium constants for the H-dependent axial ligation of benzyl(aquo)cobaloxime by various N- and S-donor ligands

    Indian Academy of Sciences (India)

    D Sudarshan Reddy; N Ravi Kumar Reddy; V Sridhar; S Satyanarayana

    2002-02-01

    Equilibria of the axial ligation of benzyl(aquo)cobaloximes by imidazole, 1-methyl imidazole, histidine, histamine, glycine, ethyl glycine ester, thiourea and urea have been spectrophotometrically measured in aqueous solutions of ionic strength 1.0 M (KCl) at 25°C as a function of H. The equilibrium constants are in the order CN- > 1-methyl imidazole > imidazole > histidine > histamine > glycine > ethyl glycine ester > thiourea > urea. The order of stability of benzyl(ligand)cobaloxime is explained based on the basicity of the ligand, Co(III) → - back bonding and soft-soft and soft-hard interaction. Imidazole, substituted imidazoles, histidine and histamine form more stable complexes than glycine, ethyl glycine ester in contrast to the basicity of the ligands. Benzyl(ligand)cobaloximes were isolated and characterized by elemental analysis, IR and 1H NMR spectra.

  1. Axial anomaly, Dirac sea, and the chiral magnetic effect

    OpenAIRE

    Kharzeev, Dmitri E.

    2010-01-01

    Gribov viewed the axial anomaly as a manifestation of the collective motion of charged fermions with arbitrarily high momenta in the vacuum. In the presence of an external magnetic field and a chirality imbalance, this collective motion becomes directly observable in the form of the electric current - this is the chiral magnetic effect (CME). I give an elementary introduction into the physics of CME, and discuss some recent developments.

  2. Characterization of a potentially axially symmetric europium(III) complex of a tetraacetate,tetraaza, macrocyclic ligand by luminescence excitation, emission and lifetime spectroscopy

    Science.gov (United States)

    Albin, Michael; de, William; Horrocks, W., Jr.; Liotta, Frank J.

    1982-01-01

    The Eu(III) complex of the octadentate macrocyclic ligand, 1,4,7,10-tetraazacyclododecane-N,N',N'',N''' -tetraacetate, DOTA, has been examined by luminescence excitation, emission, and lifetime spectroscopy using pulsed dye laser techniques. The results confirm the expected axially symmetric nature of the major component in solution and reveal that 1.2 ± 0.4 water molecules arc coordinatcd to the Eu(III) ion in the complex.

  3. Synthesis, Characterization, and Cytotoxicity of the First Oxaliplatin Pt(IV Derivative Having a TSPO Ligand in the Axial Position

    Directory of Open Access Journals (Sweden)

    Salvatore Savino

    2016-06-01

    Full Text Available The first Pt(IV derivative of oxaliplatin carrying a ligand for TSPO (the 18-kDa mitochondrial translocator protein has been developed. The expression of the translocator protein in the brain and liver of healthy humans is usually low, oppositely to steroid-synthesizing and rapidly proliferating tissues, where TSPO is much more abundant. The novel Pt(IV complex, cis,trans,cis-[Pt(ethanedioatoCl{2-(2-(4-(6,8-dichloro-3-(2-(dipropylamino-2-oxoethylimidazo[1,2-a]pyridin-2-ylphenoxyacetate-ethanolato}(1R,2R-DACH] (DACH = diaminocyclohexane, has been fully characterized by spectroscopic and spectrometric techniques and tested in vitro against human MCF7 breast carcinoma, U87 glioblastoma, and LoVo colon adenocarcinoma cell lines. In addition, affinity for TSPO (IC50 = 18.64 nM, cellular uptake (ca. 2 times greater than that of oxaliplatin in LoVo cancer cells, after 24 h treatment, and perturbation of cell cycle progression were investigated. Although the new compound was less active than oxaliplatin and did not exploit a synergistic proapoptotic effect due to the presence of the TSPO ligand, it appears to be promising in a receptor-mediated drug targeting context towards TSPO-overexpressing tumors, in particular colorectal cancer (IC50 = 2.31 μM after 72 h treatment.

  4. Synthesis, Characterization, and Cytotoxicity of the First Oxaliplatin Pt(IV) Derivative Having a TSPO Ligand in the Axial Position

    Science.gov (United States)

    Savino, Salvatore; Denora, Nunzio; Iacobazzi, Rosa Maria; Porcelli, Letizia; Azzariti, Amalia; Natile, Giovanni; Margiotta, Nicola

    2016-01-01

    The first Pt(IV) derivative of oxaliplatin carrying a ligand for TSPO (the 18-kDa mitochondrial translocator protein) has been developed. The expression of the translocator protein in the brain and liver of healthy humans is usually low, oppositely to steroid-synthesizing and rapidly proliferating tissues, where TSPO is much more abundant. The novel Pt(IV) complex, cis,trans,cis-[Pt(ethanedioato)Cl{2-(2-(4-(6,8-dichloro-3-(2-(dipropylamino)-2-oxoethyl)imidazo[1,2-a]pyridin-2-yl)phenoxy)acetate)-ethanolato}(1R,2R-DACH)] (DACH = diaminocyclohexane), has been fully characterized by spectroscopic and spectrometric techniques and tested in vitro against human MCF7 breast carcinoma, U87 glioblastoma, and LoVo colon adenocarcinoma cell lines. In addition, affinity for TSPO (IC50 = 18.64 nM), cellular uptake (ca. 2 times greater than that of oxaliplatin in LoVo cancer cells, after 24 h treatment), and perturbation of cell cycle progression were investigated. Although the new compound was less active than oxaliplatin and did not exploit a synergistic proapoptotic effect due to the presence of the TSPO ligand, it appears to be promising in a receptor-mediated drug targeting context towards TSPO-overexpressing tumors, in particular colorectal cancer (IC50 = 2.31 μM after 72 h treatment). PMID:27347942

  5. Improvement of the axial trapping effect using azimuthally polarised trapping beam

    Institute of Scientific and Technical Information of China (English)

    Li Xue-Cong; Sun Xiu-Dong

    2010-01-01

    A dual optical tweezers system, which consists of a doughnut mode optical tweezer (DMOT) with the azimuthally polarised trapping beam and a solid mode optical tweezer (SMOT) with the Gauss trapping beam was constructed to compare the axial trapping effect of DMOT and SMOT. The long-distance axial trapping of ST68 microbubbles (MBs) achieved by DMOT was more stable than that of SMOT. Moreover the axial trapping force measured using the viscous drag method, was depended on the diameter of the particle, the laser power, and the numerical aperture (NA) of the objective lens. The measurement of the axial trapping force and the acquisition of CCD images of trapping effect confirmed that the DMOT showed excellent axial trapping ability than SMOT. A simple and effective method is developed to improve axial trapping effect using the azimuthally polarized beam as trapping beam. This is helpful for the long-distance manipulating of particles especially polarised biological objects in axial direction.

  6. Axial ligand modulation of the electronic structures of binuclear copper sites: analysis of paramagnetic 1H NMR spectra of Met160Gln Cu(A).

    Science.gov (United States)

    Fernández, C O; Cricco, J A; Slutter, C E; Richards, J H; Gray, H B; Vila, A J

    2001-11-28

    Cu(A) is an electron-transfer copper center present in heme-copper oxidases and N2O reductases. The center is a binuclear unit, with two cysteine ligands bridging the metal ions and two terminal histidine residues. A Met residue and a peptide carbonyl group are located on opposite sides of the Cu2S2 plane; these weaker ligands are fully conserved in all known Cu(A) sites. The Met160Gln mutant of the soluble subunit II of Thermus thermophilus ba3 oxidase has been studied by NMR spectroscopy. In its oxidized form, the binuclear copper is a fully delocalized mixed-valence pair, as are all natural Cu(A) centers. The faster nuclear relaxation in this mutant suggests that a low-lying excited state has shifted to higher energies compared to that of the wild-type protein. The introduction of the Gln residue alters the coordination mode of His114 but does not affect His157, thereby confirming the proposal that the axial ligand-to-copper distances influence the copper-His interactions (Robinson, H.; Ang, M. C.; Gao, Y. G.; Hay, M. T.; Lu, Y.; Wang, A. H. Biochemistry 1999, 38, 5677). Changes in the hyperfine coupling constants of the Cys beta-CH2 groups are attributed to minor geometrical changes that affect the Cu-S-C(beta)-H(beta) dihedral angles. These changes, in addition, shift the thermally accessible excited states, thus influencing the spectral position of the Cys beta-CH2 resonances. The Cu-Cys bonds are not substantially altered by the Cu-Gln160 interaction, in contrast to the situation found in the evolutionarily related blue copper proteins. It is possible that regulatory subunits in the mitochondrial oxidases fix the relative positions of thermally accessible Cu(A) excited states by tuning axial ligand interactions.

  7. Effects of external axial magnetic field on fast electron propagation

    International Nuclear Information System (INIS)

    A scheme employing an external axial magnetic field is proposed to diagnose the intrinsic divergence of laser-generated fast electron beams, and this is studied numerically with hybrid simulations. The maximum beam radius of fast electrons increases with the initial divergence and decreases with the amplitude of the axial magnetic field. It is indicated that the intrinsic divergence of fast electrons can be inferred from measurements of the beam radius at different depth under the axial field. The proposed scheme here may be useful for future fast ignition experiments and in other applications of laser-generated fast electron beams.

  8. Effect of weld reinforcement on axial plastic buckling of welded steel cylindrical shells

    Institute of Scientific and Technical Information of China (English)

    Chu-lin YU; Zhi-ping CHEN; Ji WANG; Shun-juan YAN; Li-cai YANG

    2012-01-01

    The effect of weld reinforcement on axial plastic buckling of welded steel cylindrical shells is investigated through experimental and numerical buckling analysis using six welded steel cylindrical shell specimens.The relationship between the amplitude of weld reinforcement and the axial plastic buckling critical load is explored.The effect of the material yield strength and the number of circumferential welds on the axial plastic buckling is studied.Results show that circumferential weld reinforcement represents a severe imperfect form of axially compressed welded steel cylindrical shells and the axial plastic buckling critical load decreases with the increment of the mean amplitude of circumferential weld reinforcement.The material yield strength and the number of circumferential welds are found to have no significant effect on buckling waveforms; however,the axial plastic buckling critical load can be decreased to some extent with the increase of the number of circumferential welds.

  9. Axial Magnetic Field Effect on Taylor-Couette Flow

    Directory of Open Access Journals (Sweden)

    Sofiane ABERKANE

    2015-01-01

    Full Text Available This study is interested in the effect of an axial magnetic field imposed on incompressible flow of electrically conductive fluid between two horizontal coaxial cylinders. The imposed magnetic field is assumed uniform and constant. The effect of heat generation due to viscous dissipation is also taken into account. The inner and outer cylinders are maintained at different uniform temperatures. The movement of the fluid is due to rotation of the cylinder with a constant speed. An exact solution of the equations governing the flow was obtained in the form of Bessel functions. A finite difference implicit scheme was used in the numerical solution. The velocity and temperature distributions were obtained with and without the magnetic field. The results show that for different values of the Hartmann number, the velocity between the two cylinders decreases as the Hartmann number increases. Also, it is found that by increasing the Hartmann number, the average Nusselt number decreases. On the other hand, the Hartmann number does not affect the temperature.

  10. Setting an upper limit on the myoglobin iron(IV)hydroxide pK(a): insight into axial ligand tuning in heme protein catalysis.

    Science.gov (United States)

    Yosca, Timothy H; Behan, Rachel K; Krest, Courtney M; Onderko, Elizabeth L; Langston, Matthew C; Green, Michael T

    2014-06-25

    To provide insight into the iron(IV)hydroxide pK(a) of histidine ligated heme proteins, we have probed the active site of myoglobin compound II over the pH range of 3.9-9.5, using EXAFS, Mössbauer, and resonance Raman spectroscopies. We find no indication of ferryl protonation over this pH range, allowing us to set an upper limit of 2.7 on the iron(IV)hydroxide pK(a) in myoglobin. Together with the recent determination of an iron(IV)hydroxide pK(a) ∼ 12 in the thiolate-ligated heme enzyme cytochrome P450, this result provides insight into Nature's ability to tune catalytic function through its choice of axial ligand.

  11. Effectiveness of Adalimumab in Non-radiographic Axial Spondyloarthritis

    Science.gov (United States)

    Cantarini, Luca; Fabbroni, Marta; Talarico, Rosaria; Costa, Luisa; Caso, Francesco; Cuneo, Gian Luca; Frediani, Bruno; Faralli, Gabriele; Vitale, Antonio; Brizi, Maria Giuseppina; Sabadini, Luciano; Galeazzi, Mauro

    2015-01-01

    Abstract The primary aim of the study was to evaluate the long-term effectiveness of adalimumab (ADA) in a cohort of non-radiographic axial spondyloarthritis (nr-axSpA), and the secondary aims were to identify predictive factors of response and evaluate radiological progression. We evaluated 37 patients (male/female: 12/25; mean age 49 ± 14; mean disease duration: 6.3 ± 5.8) with active nr-axSpA (Assessment of SpondyloArthritis International Society criteria), despite the treatment with ≥1 nonsteroidal anti-inflammatory drug for at least 3 months, initiating the treatment with ADA 40 mg every other week. Patients were treated for 24 months, and evaluated at baseline, 6, 12, and 24 months. Outcome measures included Ankylosing Spondylitis Disease Activity Score, Bath Ankylosing Spondylitis Disease Activity Index (BASDAI), and Bath Ankylosing Spondylitis Functional Index. Radiograph of the spine and sacroiliac joints and magnetic resonance of the sacroiliac joints were performed at baseline and according to the standard of assessment for the disease. The proportion of patients that achieved a BASDAI50 response at 6, 12 and 24 months was 51.3%, 70.3%, and 76.8%, respectively. Treatment was well tolerated with no unexpected adverse events and/or serious adverse events. All patients remained on treatment for 2 years, with a good compliance. We did not identify any predictive factor of response to therapy. Moreover, modified Stoke Ankylosing Spondylitis Spine Score and Spondyloarthritis Research Consortium of Canada scores showed a trend of improvement during the study period. ADA was effective on clinical and radiological outcomes at 2-year follow-up; thus, early treatment with ADA may prevent radiographic damage and be associated with low disease activity or remission. Moreover, data from this cohort study have confirmed safety and tolerability profile of ADA in nr-axSpA in the long term. PMID:26222847

  12. Effect of axial modes on Doppler experiments with gas lasers

    NARCIS (Netherlands)

    Bolwijn, P.T.; Peek, Th.H.; Alkemade, C.T.J.

    1966-01-01

    Power output modulation was obtained by using a moving mirror reflecting one beam back into the laser interferometer. The strong dependence of modulation amplitude on the distance between moving mirror and laser is related to the number, n, of excited axial modes for n > 1.

  13. Replacing the axial ligand tyrosine 75 or its hydrogen bond partner histidine 83 minimally affects hemin acquisition by the hemophore HasAp from Pseudomonas aeruginosa.

    Science.gov (United States)

    Kumar, Ritesh; Matsumura, Hirotoshi; Lovell, Scott; Yao, Huili; Rodríguez, Juan C; Battaile, Kevin P; Moënne-Loccoz, Pierre; Rivera, Mario

    2014-04-01

    Hemophores from Pseudomonas aeruginosa (HasAp), Serratia marcescens (HasAsm), and Yersinia pestis (HasAyp) bind hemin between two loops. One of the loops harbors conserved axial ligand Tyr75 (Y75 loop) in all three structures, whereas the second loop (H32 loop) contains axial ligand His32 in HasAp and HasAsm, but a noncoordinating Gln32 in HasAyp. Binding of hemin to the Y75 loop of HasAp or HasAsm causes a large rearrangement of the H32 loop that allows His32 coordination. The Q32 loop in apo-HasAyp is already in the closed conformation, such that binding of hemin to the conserved Y75 loop occurs with minimal structural rearrangement and without coordinative interaction with the Q32 loop. In this study, structural and spectroscopic investigations of the hemophore HasAp were conducted to probe (i) the role of the conserved Tyr75 loop in hemin binding and (ii) the proposed requirement of the His83-Tyr75 hydrogen bond to allow the coordination of hemin by Tyr75. High-resolution crystal structures of H83A holo-HasAp obtained at pH 6.5 (0.89 Å) and pH 5.4 (1.25 Å) show that Tyr75 remains coordinated to the heme iron, and that a water molecule can substitute for Nδ of His83 to interact with the Oη atom of Tyr75, likely stabilizing the Tyr75-Fe interaction. Nuclear magnetic resonance spectroscopy revealed that in apo-Y75A and apo-H83A HasAp, the Y75 loop is disordered, and that disorder propagates to nearby elements of secondary structure, suggesting that His83 Nδ-Tyr75 Oη interaction is important to the organization of the Y75 loop in apo-HasA. Kinetic analysis of hemin loading conducted via stopped-flow UV-vis and rapid-freeze-quench resonance Raman shows that both mutants load hemin with biphasic kinetic parameters that are not significantly dissimilar from those previously observed for wild-type HasAp. When the structural and kinetic data are taken together, a tentative model emerges, which suggests that HasA hemophores utilize hydrophobic, π-π stacking, and

  14. Effects of PPARγ Ligands on Leukemia

    Directory of Open Access Journals (Sweden)

    Yoko Tabe

    2012-01-01

    Full Text Available Peroxisome proliferator-activated receptors (PPARs and retinoic acid receptors (RARs, members of the nuclear receptor superfamily, are transcription factors that regulate a variety of important cellular functions. PPARs form heterodimers retinoid X receptor (RXR, an obligate heterodimeric partner for other nuclear receptors. Several novel links between retinoid metabolism and PPAR responses have been identified, and activation of PPAR/RXR expression has been shown to increase response to retinoids. PPARγ has emerged as a key regulator of cell growth and survival, whose activity is modulated by a number of synthetic and natural ligands. While clinical trials in cancer patients with thiazolidinediones (TZD have been disappointing, novel structurally different PPARγ ligands, including triterpenoids, have entered clinical arena as therapeutic agents for epithelial and hematopoietic malignancies. Here we shall review the antitumor advances of PPARγ, alone and in combination with RARα ligands in control of cell proliferation, differentiation, and apoptosis and their potential therapeutic applications in hematological malignancies.

  15. Effect of Control Blade History, and Axial Coolant Density and Burnup Profiles on BWR Burnup Credit

    Energy Technology Data Exchange (ETDEWEB)

    Marshall, William BJ J [ORNL

    2016-01-01

    A technical basis for peak reactivity boiling water reactor (BWR) burnup credit (BUC) methods was recently generated, and the technical basis for extended BWR BUC is now being developed. In this paper, a number of effects related to extended BWR BUC are analyzed, including three major operational effects in BWRs: the coolant density axial distribution, the use of control blades during operation, and the axial burnup profile. Specifically, uniform axial moderator density profiles are analyzed and compared to previous results and an additional temporal fidelity study combing moderator density profiles for three different fuel assemblies is presented. Realistic control blade histories and cask criticality results are compared to previously generated constructed control blade histories. Finally, a preliminary study of the axial burnup profile is provided.

  16. Stabilizing effects of ankle bracing under a combination of inversion and axial compression loading.

    Science.gov (United States)

    Tohyama, Harukazu; Yasuda, Kazunori; Beynnon, Bruce D; Renstrom, Per A

    2006-04-01

    The combined effects of bracing, axial compression and inversion rotation on the ankle-subtalar complexes were evaluated. Ex vivo tests under the load-controlled condition were performed on six cadaver ankle specimens using a six degree-of-freedom fixture. Inversion rotation was measured while subjecting the ankle-subtalar complex to a 2.5 N-m inversion moment and a combination of the testing variables (brace type, no brace, 178 N axial compression load, no compression load, 0 degrees and 20 degrees of plantar flexion) for a total of 16 tests per specimen. Three commercially available braces (two semirigid types and one lace up type) were evaluated. An axial compression load significantly decreased ankle-subtalar motion in unbraced ankles for the tested inversion moment. The contribution of bracing to stabilization of the ankle was smaller in the axial loading condition than in the no axial loading condition. The semirigid braces had greater stabilizing effects in response to the inversion moment than the lace up brace. Stabilizing effects of bracing were significantly greater in 20 degrees of plantar flexion than in 0 degrees of plantar flexion. The most common mechanism for an ankle sprain injury is inversion rotation on a weight-bearing ankle. Therefore, we should not overestimate stabilizing effects of bracing from evaluations of bracing without axial compression loading. PMID:15959767

  17. Effect of inlet box on performance of axial flow fans

    Institute of Scientific and Technical Information of China (English)

    Jingyin LI; Hua TIAN; Xiaofang YUAN

    2008-01-01

    Numerical investigations on 3D flow fields in an axial flow fan with and without an inlet box have been extensively conducted, focusing on the variation of fan performance caused by the internal flow fields and the velocity evenness at the exit of the inlet box. It is interest-ing to find that although the inlet box is well designed in accordance with basic design principles, there is a flow separation region in it. Furthermore, this flow separation and the resulting uneven velocity distribution at the exit lead to some decrease in the efficiency and an increase in the total pressure rise of the fan. This research shows that the inlet box needs further improvement and such a check on the flow fields is of value for the design of inlet boxes.

  18. Modification of diphenylamine-linked bis(oxazoline) ligands: Tuning of electronic effect and rigidity of ligand skeleton

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The electronic effect of diphenylamine-linked bis(oxazoline) ligands was tuned through introduction of electron-withdrawing bromo and nitro substituents onto the 4 and 4′ position. The variation of the NH bond acidity was determined by the different chemical shifts of NH. The catalytic activity and enantioselectivity of the modified ligands were tested in the asymmetric Friedel-Crafts alkylation of indole with β-nitrostyrene. The effect of ligand skeleton rigidity was also investigated through the synthesis of iminodibenzyl-linked bis(oxazoline) ligands and evaluation of their catalytic activity in Friedel-Crafts alkylation.

  19. End effect analysis with various axial burnup distributions in high density spent fuel storage racks

    International Nuclear Information System (INIS)

    Highlights: • Criticality tests are carried out with various axial burnup distributions of fuel assemblies for spent fuel storage racks. • KENO-Va code system was used to obtain criticalities with 10 axial segments. • ORIGEN-S code system was used to obtain burnup dependent axial compositions. • The criticality and burnup dependent reactivity difference are obtained from the results. • End effect quantifications are satisfactory confirming the previous suggestions. - Abstract: End effect of spent fuel comes from the difference between uniform and actual axial burnup distributions of fuel assemblies. It is significant to control the criticality safety in spent fuel storage and transportation. This work is focused on estimation of end effect in the spent fuel of light water reactor for the spent fuel storage rack region-II. High and low burnups of corresponding different uranium enrichments are taken into consideration to analyze the end effect with different axial burnup distributions such as uniform, MOC and EOC profiles. Two types of fuel assemblies such as CE type and Westinghouse type are considered. The whole calculations have been carried out by using the SCALE6 code including ORIGEN-S and KENO-Va

  20. Precise investigation of the axial ligand substitution mechanism on a hydrogenphosphato-bridged lantern-type platinum(III) binuclear complex in acidic aqueous solution.

    Science.gov (United States)

    Iwatsuki, Satoshi; Mizushima, Chiho; Morimoto, Naoyuki; Muranaka, Shinji; Ishihara, Koji; Matsumoto, Kazuko

    2005-10-31

    Detailed equilibrium and kinetic studies on axial water ligand substitution reactions of the "lantern-type" platinum(III) binuclear complex, [Pt(2)(mu-HPO(4))(4)(H(2)O)(2)](2)(-), with halide and pseudo-halide ions (X(-) = Cl(-), Br(-), and SCN(-)) were carried out in acidic aqueous solution at 25 degrees C with I = 1.0 M. The diaqua Pt(III) dimer complex is in acid dissociation equilibrium in aqueous solution with -log K(h1) = 2.69 +/- 0.04. The consecutive formation constants of the aquahalo complex () and the dihalo complex () were determined spectrophotometrically to be log = 2.36 +/- 0.01 and log = 1.47 +/- 0.01 for the reaction with Cl(-) and log = 2.90 +/- 0.04 and log = 2.28 +/- 0.01 for the reaction with Br(-), respectively. In the kinetic measurements carried out under the pseudo-first-order conditions with a large excess concentration of halide ion compared to that of Pt(III) dimer (C(X)()- > C(Pt)), all of the reactions proceeded via a one-step first-order reaction, which is a contrast to the consecutive two-step reaction for the amidato-bridged platinum(III) binuclear complexes. The conditional first-order rate constant (k(obs)) depended on C(X)()- as well as the acidity of the solution. From kinetic analyses, the rate-limiting step was determined to be the first substitution process that forms the monohalo species, which is in rapid equilibrium with the dihalo complex. The reaction with 4-penten-1-ol was also kinetically investigated to examine the reactivity of the lantern complex with olefin compounds.

  1. Ligand and ensemble effects in adsorption on alloy surfaces

    DEFF Research Database (Denmark)

    Liu, Ping; Nørskov, Jens Kehlet

    2001-01-01

    Density functional theory is used to study the adsorption of carbon monoxide, oxygen and nitrogen on various Au/Pd(111) bimetallic alloy surfaces. By varying the Au content in the surface we are able to make a clear separation into geometrical (or ensemble) effects and electronic (or ligand......) effects determining the adsorption properties....

  2. Axial dispersion in segmented gas-liquid flow: Effects of alternating channel curvature

    Science.gov (United States)

    Muradoglu, Metin

    2010-12-01

    The effects of channel curvature on the axial dispersion in segmented gas-liquid flows are studied computationally in a two-dimensional setting using a finite-volume/front-tracking method. Passive tracer particles are used to visualize and quantify the axial dispersion. The molecular diffusion is modeled by random walk of tracer particles. It is found that there is significant axial dispersion in serpentine channels even in the absence of molecular diffusion. The lubricating thin liquid layer that persists on the wall of a straight channel is periodically broken in the serpentine channel leading to enhanced axial dispersion. It is also found that the axial dispersion is always larger in the serpentine channel than that in the straight channel but the effects of channel curvature are more pronounced at high Peclet numbers, i.e., Pe>104. A model is proposed based on the difference between the liquid film thicknesses on the inner and outer side of the bend in the limit as Pe→∞. Good agreement is found between the computational results and the model when the liquid slug is well mixed by the chaotic advection.

  3. Ligand-size and ligand-chain hydrophilicity effects on the relaxometric properties of ultrasmall Gd2O3 nanoparticles

    Science.gov (United States)

    Tegafaw, Tirusew; Xu, Wenlong; Lee, Sang Hyup; Chae, Kwon Seok; Cha, Hyunsil; Chang, Yongmin; Lee, Gang Ho

    2016-06-01

    The relaxometric properties of ultrasmall Gd2O3 nanoparticles coated with various ligands were investigated. These ligands include small diacids with hydrophobic chains, namely, succinic acid (Mw = 118.09 amu), glutaric acid (Mw = 132.12 amu), and terephthalic acid (Mw = 166.13 amu), and large polyethylenimines (PEIs) with hydrophilic chains, namely, PEI-1300 ( M ¯ n = 1300 ) and PEI-10000 ( M ¯ n = 10000 ). Ligand-size and ligand-chain hydrophilicity effects were observed. The longitudinal (r1) and transverse (r2) water proton relaxivities generally decreased with increasing ligand-size (the ligand-size effect). The ligand-size effect was weaker for PEI because its hydrophilic chains allow water molecules to access the nanoparticle (the ligand-chain hydrophilicity effect). This result was explained on the basis of the magnetic dipole interaction between the dipoles of the nanoparticle and water proton. In addition, all samples were found to be non-toxic in cellular cytotoxicity tests.

  4. Stabilizing effects of ankle bracing under a combination of inversion and axial compression loading

    OpenAIRE

    Tohyama, Harukazu; Yasuda, Kazunori; Beynnon, Bruce D.; Renstrom, Per A.

    2006-01-01

    The combined effects of bracing, axial compression and inversion rotation on the ankle-subtalar complexes were evaluated. Ex vivo tests under the load-controlled condition were performed on six cadaver ankle specimens using a six degree-of-freedom fixture. Inversion rotation was measured while subjecting the ankle-subtalar complex to a 2.5 N-m inversion moment and a combination of the testing variables (brace type, no brace, 178 N axial compression load, no compression load, 0° and 20° of pla...

  5. Effect of Axial Force on the Performance of Micromachined Vibratory Rate Gyroscopes

    Directory of Open Access Journals (Sweden)

    Zhengyi Niu

    2010-12-01

    Full Text Available It is reported in the published literature that the resonant frequency of a silicon micromachined gyroscope decreases linearly with increasing temperature. However, when the axial force is considerable, the resonant frequency might increase as the temperature increases. The axial force is mainly induced by thermal stress due to the mismatch between the thermal expansion coefficients of the structure and substrate. In this paper, two types of micromachined suspended vibratory gyroscopes with slanted beams were proposed to evaluate the effect of the axial force. One type was suspended with a clamped-free (C-F beam and the other one was suspended with a clamped-clamped (C-C beam. Their drive modes are the bending of the slanted beam, and their sense modes are the torsion of the slanted beam. The relationships between the resonant frequencies of the two types were developed. The prototypes were packaged by vacuum under 0.1 mbar and an analytical solution for the axial force effect on the resonant frequency was obtained. The temperature dependent performances of the operated mode responses of the micromachined gyroscopes were measured. The experimental values of the temperature coefficients of resonant frequencies (TCF due to axial force were 101.5 ppm/°C for the drive mode and 21.6 ppm/°C for the sense mode. The axial force has a great influence on the modal frequency of the micromachined gyroscopes suspended with a C-C beam, especially for the flexure mode. The quality factors of the operated modes decreased with increasing temperature, and changed drastically when the micromachined gyroscopes worked at higher temperatures.

  6. Synergistic Effects of PPARγ Ligands and Retinoids in Cancer Treatment

    Directory of Open Access Journals (Sweden)

    Masahito Shimizu

    2008-01-01

    Full Text Available Peroxisome proliferator-activated receptors (PPARs are members of the nuclear receptor superfamily. The activation of PPARs by their specific ligands is regarded as one of the promising strategies to inhibit cancer cell growth. However, recent clinical trials targeting several common cancers showed no beneficial effect when PPAR ligands are used as a monotherapy. Retinoid X receptors (RXRs, which play a critical role in normal cell proliferation as a master regulator for nuclear receptors, preferentially form heterodimers with PPARs. A malfunction of RXRα due to phosphorylation by the Ras/MAPK signaling pathway is associated with the development of certain types of human malignancies. The activation of PPARγ/RXR heterodimer by their respective ligands synergistically inhibits cell growth, while inducing apoptosis in human colon cancer cells when the phosphorylation of RXRα was inhibited. We herein review the synergistic antitumor effects produced by the combination of the PPAR, especially PPARγ, ligands plus other agents, especially retinoids, in a variety of human cancers. We also focus on the phosphorylation of RXRα because the inhibition of RXRα phosphorylation and the restoration of its physiological function may activate PPAR/RXR heterodimer and, therefore, be a potentially effective and critical strategy for the inhibition of cancer cell growth.

  7. Modification of diphenylamine-linked bis(oxazoline)ligands:Tuning of electronic effect and rigidity of ligand skeleton

    Institute of Scientific and Technical Information of China (English)

    LIU Han; LI Wei; DU DaMing

    2009-01-01

    The electronic effect of diphenylamine-linked bis(oxazoline) ligands was tuned through introduction of electron-withdrawing bromo and nitro substituents onto the 4 and 4' position.The variation of the NH bond acidity was determined by the different chemical shifts of NH.The catalytic activity and enantioselectivity of the modified ligands were tested in the asymmetric FriedeI-Crafts alkylation of indole with β-nitrostyrene.The effect of iigand skeleton rigidity was also investigated through the synthesis of iminodibenzyl-linked bis(oxazoline) ligands and evaluation of their catalytic activity in Friedel-Crafts alkylation.

  8. Axial buckling and transverse vibration of ultrathin nanowires: low symmetry and surface elastic effect

    Science.gov (United States)

    Lei, Xiao; Narsu, B.; Yun, Guohong; Li, Jiangang; Yao, Haiyan

    2016-05-01

    Surface effects play a deterministic role in the physical and mechanical properties of nanosized materials and structures. In this paper, we present a self-consistent theoretical scheme for describing the elasticity of nanowires. The natural frequency and the critical compression force of axial buckling are obtained analytically, taking into consideration the influences of lower symmetry, additional elastic parameters, surface reconstruction, surface elasticity, and residual surface stress. Applications of the present theory to elastic systems for the    axially oriented Si and Cu nanowires and Ag    axially oriented nanowires yield good agreement with experimental data and calculated results. The larger positive value of the new elastic parameter c12α taken into account for Si    oriented nanowires drives the curves of natural frequency and critical compression force versus thickness towards the results obtained from density functional theory simulation. Negative surface stress decreases the critical load for axial buckling, thus making the nanowires very easy to bend into various structures. The present study is envisaged to provide useful insights for the design and application of nanowire-based devices.

  9. Evaluation of electromagnetic shielding effectiveness of multi-axial fabrics and their reinforced PES composites

    Indian Academy of Sciences (India)

    RAMAZAN ERDEM

    2016-08-01

    The usage of electrical and electronic equipments has been increasing in daily life, which has a potential hazardous impact on humans and other living organisms. In this paper, multi-axial fabrics containing steel yarns and carbon filaments, and their polyester (PES) resin-reinforced composites have been prepared for electromagnetic shielding applications. The electromagnetic shielding effectiveness (EMSE) of these structures was determined by using coaxial transmission line measurement technique. There were eight different multi-axial fabrics constructed. It was observed that the amount and the orientation of carbon and stainless steel yarns influenced the EMSE performances of multi-axial fabrics and their reinforced PES composites. The structures containing both carbon filaments and stainless steel yarns exhibited better EMSE than the ones including only one type of conductive yarns or filaments. Also, the EMSE performance of multi-axial fabrics was found better than their reinforced composites. The best EMSE results were obtained for the fabric, including two layers of yarns (steel and carbon) on top of each otherin the centre with the angle of 45 and $−$45$^{\\circ}$.

  10. Axial Dispersion in Segmented Gas-Liquid Flow: Effects of the Channel Curvature

    Science.gov (United States)

    Muradoglu, Metin

    2009-11-01

    The effects of channel curvature on the axial dispersion in segmented gas-liquid flows have been studied computationally in a two-dimensional setting using a front-tracking/finite-volume method. Passive tracer particles are used to visualize and quantify the axial dispersion. The molecular diffusion is modeled by random walk of tracer particles. It is found that there is significant axial dispersion in serpentine channels even in the absence of molecular diffusion and dispersion increases with channel curvature. It is known that there is no dispersion in straight channels since a lubricating thin liquid layer persists on the wall. However this lubricating liquid layer is periodically broken in the curved channel case leading to enhanced axial dispersion. It is found that the dispersion increases as the Peclet number (Pe) decreases both in straight and curved channels. Difference between the straight and curved channel decreases continuously as the Peclet number decreases and virtually disappears at low Peclet numbers, i.e., Pestudy. A model is proposed based on the difference between the liquid film thicknesses on the inner and outer side of the bend in the limit as Pe->∞. Good agreement is found between the computational results and the model when the liquid slug is well mixed by the chaotic advection.

  11. Effect of axial ligation and delivery system on the tumour-localising and -photosensitising properties of Ge(IV)-octabutoxy-phthalocyanines.

    Science.gov (United States)

    Soncin, M; Polo, L; Reddi, E; Jori, G; Kenney, M E; Cheng, G; Rodgers, M A

    1995-04-01

    Four Ge(IV)-octabutoxy-phthalocyanines (GePcs) bearing two alkyl-type axial ligands were assayed for their pharmacokinetic properties and phototherapeutic efficiency in Balb/c mice bearing an intramuscularly transplanted MS-2 fibrosarcoma. The GePcs were i.v. injected at a dose of 0.35 mumol kg-1 body weight after incorporation into either Cremophor emulsions or small unilamellar liposomes of dipalmitoyl-phosphatidylcholine (DPPC). Both the nature of the delivery system and the chemical structure of the phthalocyanine were found to affect the behaviour of the GePcs in vivo. Thus, Cremophor-administered GePcs invariably yielded a more prolonged serum retention and a larger association with low-density lipoproteins (LDLs) as compared with the corresponding liposome-delivered phthalocyanines. This led to a greater efficiency and selectivity of tumour targeting. These effects were more pronounced for those GePcs having relatively long alkyl chains (hexyl to decyl) in the axial ligands. Maximal tumour accumulation (0.67 nmol per g of tissue) was found for Ge-Pc(hexyl)2 at 24 h after injection. Consistently, the Ge-Pc(hexyl)2, administered via Cremophor, showed the highest phototherapeutic activity towards MS-2 fibrosarcoma. PMID:7710936

  12. The Effect of Age, Gender, Refractive Status and Axial Length on the Measurements of Hertel Exophthalmometry

    OpenAIRE

    Karti, Omer; Selver, Ozlem B; Karahan, Eyyup; Zengin, Mehmet O; Uyar, Murat

    2015-01-01

    Purpose : To evaluate the normal distribution of exophthalmometric values in Turkish adult population and the effect of age, gender, refractive status and axial length on globe position. Methods : One hundred and twenty-two males and 114 healthy females with age ranging from 18 to 87 years were included in the study. The study population was recruited from patients presenting to our institution for routine refractive examination. Hertel exophthalmometer was used to measure the degree of ocula...

  13. Chiral extrapolation of nucleon axial charge $g_A$ in effective field theory

    CERN Document Server

    Li, Hongna

    2016-01-01

    The extrapolation of nucleon axial charge $g_A$ is investigated within the framework of heavy baryon chiral effective field theory. The intermediate octet and decuplet baryons are included in the one loop calculation. Finite range regularization is applied to improve the convergence in the quark-mass expansion. The lattice data from three different groups are used for the extrapolation. At physical pion mass, the extrapolated $g_A$ are all smaller than the experimental value.

  14. Understanding Ligand Effects in Gold Clusters using Mass Spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Grant E.; Laskin, Julia

    2016-06-16

    This review summarizes recent research on the influence of phosphine ligands on the size, stability, and reactivity of gold clusters synthesized in solution. Sub-nanometer clusters exhibit size- and composition-dependent properties that are unique from those of larger nanoparticles. The highly tunable properties of clusters and their high surface-to-volume ratio make them promising candidates for a variety of technological applications. However, because “each-atom-counts” toward defining cluster properties it is critically important to develop robust synthesis methods to efficiently prepare clusters of predetermined size. For decades phosphines have been known to direct the size-selected synthesis of gold clusters. Despite the preparation of numerous species it is still not understood how different functional groups at phosphine centers affect the size and properties of gold clusters. Using electrospray ionization mass spectrometry (ESI-MS) it is possible to characterize the effect of ligand substitution on the distribution of clusters formed in solution at defined reaction conditions. In addition, ligand exchange reactions on preformed clusters may be monitored using ESI-MS. Collision induced dissociation (CID) may also be employed to obtain qualitative insight into the fragmentation of mixed ligand clusters and the relative binding energies of differently substituted phosphines. Quantitative ligand binding energies and cluster stability may be determined employing surface induced dissociation (SID) in a custom-built Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR-MS). Rice-Ramsperger-Kassel-Marcus (RRKM) based modeling of the SID data allows dissociation energies and entropy values to be extracted that may be compared with the results of high-level theoretical calculations. The charge reduction and reactivity of atomically precise gold clusters, including partially ligated species generated in the gas-phase by in source CID, on well

  15. On the effect of excited states in lattice calculations of the nucleon axial charge

    CERN Document Server

    Hansen, Maxwell T

    2016-01-01

    Excited-state contamination is one of the dominant uncertainties in lattice calculations of the nucleon axial-charge, $g_A$. Recently published results in leading-order chiral perturbation theory (ChPT) predict the excited-state contamination to be independent of the nucleon interpolator and positive. However, empirical results from numerical lattice calculations show negative contamination (downward curvature), indicating that present-day calculations are not in the regime where the leading-order ChPT predictions apply. In this paper we show that, under plausible assumptions, one can reproduce the behavior of lattice correlators by taking into account final-state $N \\pi$ interactions, in particular the effect of the Roper resonance, and by postulating a sign change in the infinite-volume $N \\to N \\pi$ axial-vector transition amplitude.

  16. Equilibria and kinetics for H-dependent axial ligation of alkyl(aquo) cobaloximes with aromatic and aliphatic N-donor ligands

    Indian Academy of Sciences (India)

    V Sridhar; D Sudarshan Reddy; N Ravikumar Reddy; S Satyanarayana

    2002-02-01

    Equilibria and kinetics of the reaction of bromomethyl(aquo) cobaloxime with histamine, histidine, glycine and ethyl glycine ester and iodomethyl(aquo) cobaloxime with cyanide, imidazole and substituted imidazoles were studied as a function of H at 25°C, 1.0 M ionic strength (KCl) by spectrophotometry technique. The rate of substitution of H2O varies with the of the incoming ligand, thus establishing the existence of nucleophilic participation of the ligand in the transition state. Dissociation kinetic reactions were also studied as a function of H. Binding and kinetic data were interpreted based on the basicity, steric crowd of the entering ligand and HSAB principle. To compare the rate constants of the entering ligands H independent second-order rate constants were calculated.

  17. Effective flexural stiffness of slender reinforced concrete columns under axial forces and biaxial bending

    OpenAIRE

    Bonet Senach, José Luís; Romero, Manuel L.; Miguel Sosa, Pedro

    2011-01-01

    Most of the design codes (ACI-318-2008 and Euro Code-2-2004) propose the moment magnifier method in order to take into account the second order effect to design slender reinforced concrete columns. The accuracy of this method depends on the effective flexural stiffness of the column. This paper proposes a new equation to obtain the effective stiffness EI of slender reinforced concrete columns. The expression is valid for any shape of cross-section, subjected to combined axial loads and biaxia...

  18. Equilibria and kinetics for pH-dependent axial ligation of ethylester and methylester(aquo)cobaloximes with aromatic and aliphatic N-donor ligands and a molecular mechanistic study of the Co-C bond

    Indian Academy of Sciences (India)

    J V Madhuri; V Malathi; S Satyanarayana

    2004-03-01

    Equilibrium constants are determined for the reaction of ethylester and methyl ester (aquo) cobaloximes with histamine, histidine, glycine and ethyl glycine ester as a function of pH at 25°C, using spectrophotometric technique. The functional dependence of p on the substitution rate of H2O varies with the p of the incoming ligand, establishing the existence of nucleophilic participation of the ligand in the transition state. This data is interpreted with the help of kinetic data where dissociation kinetic reactions were also studied as a function of pH. Binding and kinetic data were correlated based on the basicity, steric hindrance of the entering ligand and HSAB principle. To compare the rate constants of the entering ligands pH-independent second-order rate constants were calculated. The effect of incoming ligand on Co-C bond is studied using molecular mechanics.

  19. The effect of body position and axial load on spinal canal morphology: an MRI study of central spinal stenosis

    DEFF Research Database (Denmark)

    Madsen, Rasmus; Jensen, Tue Secher; Pope, Malcolm;

    2007-01-01

    STUDY DESIGN: A method comparison study. OBJECTIVE: To investigate the effect of body position and axial load of the lumbar spine on disc height, lumbar lordosis, and dural sac cross-sectional area (DCSA). SUMMARY OF BACKGROUND DATA.: The effects of flexion and extension on spinal canal diameters...... or not. Extensionwas the dominant cause rather than compression in reducing DCSA. Axial load was not considered to have a clinically relevant effect on spinal canal diameters....

  20. Recent Advances in Imaging of the Axial Skeleton in Spondyloarthritis for Diagnosis, Assessment of Treatment Effect, and Prognostication

    DEFF Research Database (Denmark)

    Pedersen, Susanne Juhl; Maksymowych, Walter P

    2015-01-01

    In the last few years, many studies have investigated the role of imaging for improved diagnosis, assessment of treatment effects, and determining prognosis in patients with axial spondyloarthritis (SpA). Recent research has primarily focused on the utility of magnetic resonance imaging (MRI) for...... developed and have provided insight into effects of treatment on structural progression and the interrelationships between different lesions visualized by MRI. This review gives an overview of the recent advances in imaging of the axial skeleton in axial SpA from a clinical perspective....

  1. Simulation Research of Magnetic Constriction Effect and Controlling by Axial Magnetic Field of Vacuum Arc

    Institute of Scientific and Technical Information of China (English)

    王立军; 贾申利; 史宗谦; 荣命哲

    2005-01-01

    Based on magnetohydrodynamic (MHD) model of vacuum arc, the computer simulation of vacuum arc was carried out in this paper. In the MHD model, mass conservation equation,momentum conservation equations, energy conservation equations, generalized ohm's law and Maxwell equation were considered. MHD equations were calculated by numerical method, and the distribution of vacuum arc plasma parameters and current density were obtained. Simulation results showed that the magnetic constriction effect of vacuum arc is primarily caused by the Hall effect. In addition, the inhibition of axial magnetic field (AMF) on constriction of vacuum arc was calculated and analyzed.

  2. Assembling Stabilization of the Rayleigh-Taylor Instability by the Effects of Finite Larmor Radius and Sheared Axial Flow

    Institute of Scientific and Technical Information of China (English)

    Jian Guangde; Huang Lin; Qiu Xiaoming

    2005-01-01

    The assembling stabilizing effect of the finite Larmor radius (FLR) and the sheared axial flow (SAF) on the Rayleigh-Taylor instability in Z-pinch implosions is studied by means of the incompressible finite Larmor radius magnetohydrodynamic (MHD) equations. The finite Larmor radius effects are introduced in the momentum equation with the sheared axial flow through an anisotropic ion stress tensor. In this paper a linear mode equation is derived that is valid for arbitrary kL, where k is the wave number and L is the plasma shell thickness. Numerical solutions are presented. The results indicate that the short-wavelength modes of the RayleighTaylor instability are easily stabilized by the individual effect of the finite Larmor radius or the sheared axial flow. The assembling effects of the finite Larmor radius and sheared axial flow can heavily mitigate the Rayleigh-Taylor instability, and the unstable region can be compressed considerably.

  3. Heat Transfer Investigation of Air Flow in Microtubes-Part II: Scale and Axial Conduction Effects.

    Science.gov (United States)

    Lin, Ting-Yu; Kandlikar, Satish G

    2013-03-01

    In this paper, the scale effects are specifically addressed by conducting experiments with air flow in different microtubes. Three stainless steel tubes of 962, 308, and 83 μm inner diameter (ID) are investigated for friction factor, and the first two are investigated for heat transfer. Viscous heating effects are studied in the laminar as well as turbulent flow regimes by varying the air flow rate. The axial conduction effects in microtubes are experimentally explored for the first time by comparing the heat transfer in SS304 tube with a 910 μm ID/2005 μm outer diameter nickel tube specifically fabricated using an electrodeposition technique. After carefully accounting for the variable heat losses along the tube length, it is seen that the viscous heating and the axial conduction effects become more important at microscale and the present models are able to predict these effects accurately. It is concluded that neglecting these effects is the main source of discrepancies in the data reported in the earlier literature.

  4. Spin filter due to spin Hall effect with axially asymmetric potential

    Science.gov (United States)

    Yokoyama, Tomohiro; Eto, Mikio

    2010-02-01

    We examine a three-terminal spin filter including an artificial potential created by antidot, scanning tunnel microscope (STM) tip, etc., fabricated on semiconductor heterostructures with strong spin-orbit interaction. When the potential is attractive and its strength is properly tuned, the resonant scattering takes place, which enhances the extrinsic spin Hall effect. As a result, the efficiency of the spin filter can be more than 50% when the potential is axially symmetric. The efficiency becomes smaller when the symmetry is broken, but we still expect an efficient spin filter unless the degree of asymmetry is too large.

  5. The axial injury tolerance of the human foot/ankle complex and the effect of Achilles tension.

    Science.gov (United States)

    Funk, James R; Crandall, Jeff R; Tourret, Lisa J; MacMahon, Conor B; Bass, Cameron R; Patrie, James T; Khaewpong, Nopporn; Eppinger, Rolf H

    2002-12-01

    Axial loading of the foot/ankle complex is an important injury mechanism in vehicular trauma that is responsible for severe injuries such as calcaneal and tibial pilon fractures. Axial loading may be applied to the leg externally, by the toepan and/or pedals, as well as internally, by active muscle tension applied through the Achilles tendon during pre-impact bracing. The objectives of this study were to investigate the effect of Achilles tension on fracture mode and to empirically model the axial loading tolerance of the foot/ankle complex. Blunt axial impact tests were performed on forty-three (43) isolated lower extremities with and without experimentally simulated Achilles tension. The primary fracture mode was calcaneal fracture in both groups. However, fracture initiated at the distal tibia more frequently with the addition of Achilles tension (p sensors mounted to the bone demonstrated that fracture initiated at the time of peak local axial force. A survival analysis was performed on the injury data set using a Weibull regression model with specimen age, gender, body mass, and peak Achilles tension as predictor variables (R2 = 0.90). A closed-form survivor function was developed to predict the risk of fracture to the foot/ankle complex in terms of axial tibial force. The axial tibial force associated with a 50% risk of injury ranged from 3.7 kN for a 65 year-old 5th percentile female to 8.3 kN for a 45 year-old 50th percentile male, assuming no Achilles tension. The survivor function presented here may be used to estimate the risk of foot/ankle fracture that a blunt axial impact would pose to a human based on the peak tibial axial force measured by an anthropomorphic test device. PMID:12596644

  6. Effect of axial groove and resin luting cements on the retention of complete cast metal crowns

    Directory of Open Access Journals (Sweden)

    K Rajkumar

    2009-01-01

    Full Text Available Background : The design of the tooth preparation and the cementing medium are important consid-erations in the retention of crowns and fixed partial dentures. The purpose of this invitro study was to determine the effect of axial groove on the retention of complete cast metal crowns using two resin luting cements. Methods: Forty freshly extracted intact human molar teeth were prepared in their long axis to receive complete cast metal crowns. The specimens were randomly divided into two groups (one control and one study group. An axial groove of uniform size and shape was made on the prepared teeth under the study group. Axial surface area of prepared teeth specimens was measured. Complete cast metal crowns were fabricated for each specimen. Specimens of each group were divided into subgroups of 10 samples and were cemented with two resin luting cements, RelyX Unicem® and Calibra®, re-spectively. The cemented crowns were loaded in tension using a Universal Instron testing machine. The maximal tensile strength was recorded. Data were compared using the Mann-Whitney U test (α=0.05. Results: No significant differences in the tensile stress values were noted between the control (mean: 5.76±0.392 MPa and study (mean: 5.93±0.751 MPa groups cemented with RelyX Unicem. No sig-nificant differences in the tensile stress values were noted between the control (mean: 4.92±0.641 MPa and study (mean: 5.15 ±0.478 MPa groups cemented with Calibra. However, significant dif-ference in the tensile stress values was found between the two resin cements in the control and study groups. Conclusion: Axial groove placed in tooth preparations for resin bonded complete cast metal crowns had no statistically significant effect on retention. The use of (RelyX Unicem® yielded greater reten-tion values when compared to Calibra®.

  7. Effect of axial loads on implant-supported partial fixed prostheses by strain gauge analysis

    Directory of Open Access Journals (Sweden)

    Luis Gustavo Oliveira de Vasconcellos

    2011-12-01

    Full Text Available OBJECTIVES: The present study used strain gauge analysis to perform an in vitro evaluation of the effect of axial loading on 3 elements of implant-supported partial fixed prostheses, varying the type of prosthetic cylinder and the loading points. MATERIAL AND METHODS: Three internal hexagon implants were linearly embedded in a polyurethane block. Microunit abutments were connected to the implants applying a torque of 20 Ncm, and prefabricated Co-Cr cylinders and plastic prosthetic cylinders were screwed onto the abutments, which received standard patterns cast in Co-Cr alloy (n=5. Four strain gauges (SG were bonded onto the surface of the block tangentially to the implants, SG 01 mesially to implant 1, SG 02 and SG 03 mesially and distally to implant 2, respectively, and SG 04 distally to implant 3. Each metallic structure was screwed onto the abutments with a 10 Ncm torque and an axial load of 30 kg was applied at five predetermined points (A, B, C, D, E. The data obtained from the strain gauge analyses were analyzed statistically by RM ANOVA and Tukey's test, with a level of significance of p<0.05. RESULTS: There was a significant difference for the loading point (p=0.0001, with point B generating the smallest microdeformation (239.49 µε and point D the highest (442.77 µε. No significant difference was found for the cylinder type (p=0.748. CONCLUSIONS: It was concluded that the type of cylinder did not affect in the magnitude of microdeformation, but the axial loading location influenced this magnitude.

  8. Stall Characteristics and Tip Clearance Effects in Forward Swept Axial Compressor Rotors

    Institute of Scientific and Technical Information of China (English)

    Ramakrishna PV; Govardhan M

    2009-01-01

    Tilting the blade sections to the flow direction (blade sweep) would increase the operating range of an axial com-pressor due to modifications in the pressure and velocity fields on the suction surface. On the other hand, blade tip gap, though finite, has great influence on the performance of a turbomachine. The present paper investigates the combined effect of these two factors on various flow characteristics in'a low speed axial flow compressor. For this present study, nine computational domains were modeled; three rotor sweep configurations (0°, 20° and 30°) and for three different clearance levels for each rotor. Commercial CFD solver ANSYS CFX 11.0 is used for the simulations. Results indicated that tip chordline sweep is found to improve the stall margin of the compressor by modifying the suction surface boundary layer migration phenomenon. Diffusion Factor (DF) contours showed the severity of stalling with unswept rotor. For the swept rotors, the zones of high probable stall are less severe and they become less in size with increasing sweep. Increment in the tip gap is found to gradually affect the perform-ance of unswept rotor, while the effect is very high for the two swept rotors for the earlier increments. As a mini-mum clearance is unavoidable, swept rotors suffer relatively higher deviation from the idealistic behavior than the unswept rotor due to tip clearance.

  9. Rotor whirl forces induced by the tip clearance effect in axial flow compressors

    Science.gov (United States)

    Ehrich, F.

    1993-10-01

    It is now widely recognized that destabilizing forces, tending to generate forward rotor whirl, are generated in axial flow turbines as a result of the nonuniform torque induced by the nonuniform tip-clearance in a deflected rotor-the so called Thomas/Alford force (Thomas, 1958, and Alford, 1965). It is also recognized that there will be a similar effect in axial flow compressors, but qualitative considerations cannot definitively establish the magnitude or even the direction of the induced whirling forces-that is, if they will tend to forward or backward whirl. Applying a 'parallel compressor' model to simulate the operation of a compressor rotor deflected radially in its clearance, it is possible to derive a quantitative estimate of the proportionality factor which relates the Thomas/Alford force in axial flow compressors (i.e., the tangential force generated by a radial deflection of the rotor) to the torque level in the compressor. The analysis makes use of experimental data from the GE Aircraft Engines Low Speed Research Compressor facility comparing the performance of three different axial flow compressors, each with four stages (typical of a mid-block of an aircraft gas turbine compressor) at two different clearances (expressed as a percent of blade length) - CL/L = 1.4 percent and CL/L = 2.8 percent. It is found that the value of Beta is in the range of + 0.27 to - 0.71 in the vicinity of the stages' nominal operating line and + 0.08 to - 1.25 in the vicinity of the stages' operation at peak efficiency. The value of Beta reaches a level of between - 1.16 and - 3.36 as the compressor is operated near its stalled condition. The final result bears a very strong resemblance to the correlation obtained by improvising a normalization of the experimental data of Vance and Laudadio (1984) and a generic relationship to the analytic results of Colding-Jorgensen (1990).

  10. Axial flow effects on robustness of vortical structures about actively deflected wings in flapping flight

    Science.gov (United States)

    Medina, Albert; Kweon, Jihoon; Choi, Haecheon; Eldredge, Jeff D.

    2012-11-01

    Flapping wing flight has garnered much attention in the past decade driven by our desire to understand capabilities observed in nature and to develop agile small-scale aerial vehicles. Nature has demonstrated the breadth of maneuverability achievable by flapping wing flight. However, despite recent advances the role of wing flexibility remains poorly understood. In an effort to develop a deeper understanding of wing deflection effects and to explore novel approaches to increasing leading-edge vortex robustness, this three-dimensional computational study explores the aerodynamics of low aspect ratio plates, in hovering kinematics, with isolated flexion lines undergoing prescribed deflection. Major flexion lines, recognized as the primary avenue for deflection in biological fliers, are isolated here in two distinct configurations, resulting in deflection about the wing root and the wing tip, respectively. Of interest is the interaction between axial flow along the span and the vortical structures about the wing. It is proposed that the modes of deflection explored may provide a means of axial flow control for favorably promoting LEV robustness over a broad range of flapping conditions, and provide insight into the nature of flexibility in flapping wing flight. National Science Foundation, National Research Foundation of Korea.

  11. Trans-influence and axial interactions in low spin, tetragonal cobalt(II) complexes containing macrocyclic and/or cyano ligands. Pulse radiolytic studies in fluid solution, electron paramagnetic resonance spectra at 77 k, and single-crystal x-ray structures

    International Nuclear Information System (INIS)

    Investigations of the weak interactions between low spin cobalt(II) species and their axial ligands have been performed. X-ray structural studies of six-coordinate Co(N4)(OH2)22+ and Co(N4)(ClO4)2 complexes, where (N4) is an equatorially coordinated tetradentate macrocyclic ligand, reveal that the axial Co--ligand bond lengths are 0.3 to 0.5 A longer per bond than are the equatorial Co--ligand bond lengths. By means of the pulse radiolytic reductions of the corresponding cobalt(III) complexes, low spin cobalt(II) species of the types Co/sup II/(N4)L2 (L = NH3, NO2-, CN-) and Co/sup II/(CN)5X (X = Cl, CN) have been generated, and the rates of ligand exchange with water in the reduced species have been determined by a kinetic conductivity method. All the cobalt(II) species have been found to be very labile in two (axial) coordination positions, with an appreciable range of rate constants (k greater than or equal to 103 s-1) which depend on both the equatorial and the axial ligands. Electron paramagnetic resonance spectra have provided evidence for interactions with either one or two axial ligands (at 77 K) but on the whole have not provided definitive criteria regarding the coordination number of low spin cobalt(II) species in fluid solution. Comparison of the results of this and other studies suggests a strong trans influence in the axial ligand interactions of low spin cobalt(II) complexes. A simple three-center bonding model has been used to describe the weak axial interactions. This model also provides a convenient basis for interpreting the absorption spectrum of a Co/sup II/(N4)CN transient generated in the pulse radiolysis studies. It is inferred that the synergistic trans-influence deduced for low spin cobalt(II) species may be a significant factor in inner sphere electron transfer reactions

  12. The Effect of Amplitude Modulation on the Axial Resolution of Doppler-Based Ultrasonic Topography Measurement

    DEFF Research Database (Denmark)

    RezaNejad Gatabi, Javad; Das, Sayantan; Forouzbakhsh, Farshid

    2016-01-01

    of the Doppler measurement techniques. A modified Doppler measurement system that significantly improves the measurement accuracy is also presented. The fabricated sensor has 72-μm measurement accuracy using 40-kHz transducers. This technique can also be employed in cost-effective displacement measurement......Ultrasonic Doppler-based systems for surface topography measurements are attractive alternatives to the transit-time-based methods. Sensors used in Doppler systems are less dependent on the speed of the sound in air, although contemporary Doppler measurement systems are sensitive to the amplitude...... variation of the received signal. Amplitude variation significantly affects the measurement accuracy when the surface axial displacement range is comparable with the ultrasonic wavelength. This paper presents a theoretical and experimental study of the effect of amplitude modulation on the performance...

  13. Second harmonic generation of off axial vortex beam in the case of walk-off effect

    Science.gov (United States)

    Chen, Shunyi; Ding, Panfeng; Pu, Jixiong

    2016-07-01

    Process of off axial vortex beam propagating in negative uniaxial crystal is investigated in this work. Firstly, we get the formulae of the normalized electric field and calculate the location of vortices for second harmonic beam in two type of phase matching. Then, numerical analysis verifies that the intensity distribution and location of vortices of the first order original vortex beam depend on the walk-off angle and off axial magnitude. It is shown that, in type I phase matching, the distribution of vortices is symmetrical about the horizontal axis, the separation distance increases as the off axial magnitude increases or the off axial magnitude deceases. However, in type II phase matching, the vortices are symmetrical along with some vertical axis, and increase of the walk-off angle or off axial magnitude leads to larger separation distance. Finally, the case of high order original off axial vortex beam is also investigated.

  14. Secondary interactions or ligand scrambling? Subtle steric effects govern the iridium(I) coordination chemistry of phosphoramidite ligands.

    Science.gov (United States)

    Osswald, Tina; Rüegger, Heinz; Mezzetti, Antonio

    2010-01-25

    The like and unlike isomers of phosphoramidite (P*) ligands are found to react differently with iridium(I), which is a key to explaining the apparently inconsistent results obtained by us and other research groups in a variety of catalytic reactions. Thus, the unlike diastereoisomer (aR,S,S)-[IrCl(cod)(1 a)] (2 a; cod=1,5-cyclooctadiene, 1 a=(aR,S,S)-(1,1'-binaphthalene)-2,2'-diyl bis(1-phenylethyl)phosphoramidite) forms, upon chloride abstraction, the monosubstituted complex (aR,S,S)-[Ir(cod)(1,2-eta-1 a,kappaP)](+) (3 a), which contains a chelating P* ligand that features an eta(2) interaction between a dangling phenyl group and iridium. Under analogous conditions, the like analogue (aR,R,R)-1 a' gives the disubstituted species (aR,R,R)-[Ir(cod)(1 a',kappaP)(2)](+) (4 a') with monodentate P* ligands. The structure of 3 a was assessed by a combination of X-ray and NMR spectroscopic studies, which indicate that it is the configuration of the binaphthol moiety (and not that of the dangling benzyl N groups) that determines the configuration of the complex. The effect of the relative configuration of the P* ligand on its iridium(I) coordination chemistry is discussed in the context of our preliminary catalytic results and of apparently random results obtained by other groups in the iridium(I)-catalyzed asymmetric allylic alkylation of allylic acetates and in rhodium(I)-catalyzed asymmetric cycloaddition reactions. Further studies with the unlike ligand (aS,R,R)-(1,1'-binaphthalene)-2,2'-diyl bis{[1-(1-naphthalene-1-yl)ethyl]phosphoramidite} (1 b) showed a yet different coordination mode, that is, the eta(4)-arene-metal interaction in (aS,R,R)-[Ir(cod)(1,2,3,4-eta-1 b,kappaP)](+) (3 b).

  15. Effect of Control Blade History, and Axial Coolant Density and Burnup Profiles on BWR Burnup Credit

    Energy Technology Data Exchange (ETDEWEB)

    Ade, Brian J [ORNL; Marshall, William BJ J [ORNL; Martinez-Gonzalez, Jesus S [ORNL

    2015-05-01

    Oak Ridge National Laboratory (ORNL) and the US Nuclear Regulatory Commission (NRC) have initiated a multiyear project to investigate the application of burnup credit (BUC) for boiling water reactor (BWR) fuel in storage and transportation systems (often referred to as casks) and spent fuel pools (SFPs). This work is divided into two main phases. The first phase investigated the applicability of peak reactivity methods currently used in SFPs to transportation and storage casks and the validation of reactivity calculations and spent fuel compositions within these methods. The second phase focuses on extending BUC beyond peak reactivity. This paper documents the analysis of the effects of control blade insertion history, and moderator density and burnup axial profiles for extended BWR BUC.

  16. Effect of Deformation Condition on Axial CompressivePrecision Forming Process of Tube with Curling Die

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The effect of the deformation condition on the axial compressive precision forming process of tube with curling die was investigated by using a rigid-plastic FEM. The results show that the forming accuracy depends mainly on geometric condition rρ/d0, little on tube material properties and friction condition; the relative gap Δ/2rρ of double-walled tubes obtained decreases with increasing rρ/d0, and there is a parameter k for a given t0/d0 or rρ/t0, when rρ,/d0>k, Δ/2rρ<1,otherwise Δ/2rρ>1.

  17. Parametric analysis of thermal effect on hydrostatic slipper bearing capacity of axial piston pump

    Institute of Scientific and Technical Information of China (English)

    汤何胜; 訚耀保; 张阳; 李晶

    2016-01-01

    Hydrostatic slipper was often used in friction bearing design, allowing improvement of the latter’s dynamic behavior. The influence of thermal effect on hydrostatic slipper bearing capacity of axial piston pump was investigated. A set of lumped parameter mathematical models were developed based on energy conservation law of slipper/ swash plate pair. The results show that thermal equilibrium clearance due to solid thermal deformation periodically changes with shaft rotational angle. The slipper bearing capacity increases dramatically with decreasing thermal equilibrium clearance. In order to improve the slipper bearing capacity, length-to-diameter ratio of fixed damper varies from 3.5 to 8.75 and radius ratio of slipper varies from 1.5 to 2.0. In addition, the higher slipper thermal conductivity is useful to improve slipper bearing capability, but the thermal equilibrium clearance is not compromised.

  18. The effects of compressive sensing on extracted features from tri-axial swallowing accelerometry signals

    Science.gov (United States)

    Sejdić, Ervin; Movahedi, Faezeh; Zhang, Zhenwei; Kurosu, Atsuko; Coyle, James L.

    2016-05-01

    Acquiring swallowing accelerometry signals using a comprehensive sensing scheme may be a desirable approach for monitoring swallowing safety for longer periods of time. However, it needs to be insured that signal characteristics can be recovered accurately from compressed samples. In this paper, we considered this issue by examining the effects of the number of acquired compressed samples on the calculated swallowing accelerometry signal features. We used tri-axial swallowing accelerometry signals acquired from seventeen stroke patients (106 swallows in total). From acquired signals, we extracted typically considered signal features from time, frequency and time-frequency domains. Next, we compared these features from the original signals (sampled using traditional sampling schemes) and compressively sampled signals. Our results have shown we can obtain accurate estimates of signal features even by using only a third of original samples.

  19. Investigation of the Effects of Airfoil-probes on the Aerodynamic Performance of an Axial Compressor

    Institute of Scientific and Technical Information of China (English)

    HE Xiang; MA Hongwei; REN Minglin; XIANG Honghui

    2012-01-01

    In order to investigate the effects of the airfoil-probes on the aerodynamic performance of an axial compressor,a numerical simulation of 3D flow field is performed in a 1.5-stage axial compressor with airfoil-probes installed at the stator leading-edge (LE).The airfoil-probes have a negative influence on the compressor aerodynamic performance at all operating points.A streamwise vortex is induced by the airfoil-probe along both sides of the blade.At the mid-operating point,the vortex is notable along the pressure side and is relatively small along the suction side (SS).At the near-stall point,the vortex is slightly suppressed in the pressure surface (PS),but becomes remarkable in the suction side.A small local-separation is induced by the interactions between the vortex and the end-wall boundary layer in the corner region near the hub.That the positive pitch angle of the airfoil-probe at 6.5% span is about 15° plays an important role in the vortex evolution near the hub,which causes the fact that the airfoil-probe near the hub has the largest effects among the four airfoil-probes.In order to get a further understanding of the vortex evolution in the stator in the numerical simulation,a flow visualization experiment in a water tunnel is performed.The flow visualization results give a deep insight into the evolution of the vortex induced by the airfoil-probe.

  20. Understanding the shape effect on the plasmonic response of small ligand coated nanoparticles

    Science.gov (United States)

    Chen, Xing; Jensen, Lasse

    2016-07-01

    The plasmonic properties of metallic nanoparticles typically depend strongly on their shapes and local environment. However, not much is known about the shape effects on the plasmonic response in small metallic nanoparticles when quantum size effects become important. In this work, we use atomistic electrodynamics models incorporated with quantum size effects to study the optical properties of both bare and ligand coated Ag nanoparticles in different shapes. Using classical electrodynamics, we find that the plasmonic response of bare metallic nanoparticles depends strongly on the morphology of the nanoparticles due to the presence of higher-order plasmon modes. By including quantum size effects in the simulations, we find a significant blue-shift of the dipole plasmon as well as the smearing-out of the multipole plasmon modes, and both lead to a weak shape dependence. The ligand effects on the nanoparticles cause a significant red-shift of the plasmon resonance arising from the reduction of the conductivity of the Ag atoms where the ligands bind. In contrast to the bare nanoparticles, we find several higher-order plasmon modes in the ligand coated nanoparticles, that are likely caused by the weak electron spill-out effect and the symmetry breaking at the surface in the presence of the ligands. Furthermore, we show that the ligand layer strongly modify the near-field distribution due to the screening of the ligands. This work highlights the importance of quantum size and ligand effects on the optical properties of small metallic nanoparticles.

  1. Effect of Higher Order Axial Electron Temperature on Self-Focusing of Electromagnetic Pulsed Beam in Collisional Plasma

    Institute of Scientific and Technical Information of China (English)

    夏雄平; 易林

    2012-01-01

    Effect of higher order axial electron temperature on self-focusing of electromagnetic pulsed beam in collisional plasma is investigated.It is shown that higher order axial electron temperature T p4 is not trivial than T p0 and T p2,which can modify slightly radial redistribution of electron density and increases effective dielectric constant.As a result,on one hand,slightly reduce electromagnetic beam self-focusing in the course of oscillatory convergence,on the other hand,quicken beam divergence in the course of steady divergence,i.e.,higher order axial electron temperature T p4 can decrease the influence of collisional nonlinearity in collisional plasma.

  2. FFT Analysis on Coupling Effect of Axial and Torsional Vibrations in Circular Cross Section Beam of Steam Turbine Generators

    Directory of Open Access Journals (Sweden)

    Xiang Xu

    2013-09-01

    Full Text Available This paper presents a novel method to nonlinearly investigate the dynamics of the coupled axial and torsional vibrations in the circular cross section beam of the steam turbine generator using the FFT analysis. Firstly, the coupled axial and torsional vibrations of a beam are proved by equivalent law of shearing stress and different boundary conditions. Then, a nonlinear mathematical model of the coupled axial and torsional vibrations is established by the Galerkin method. Lastly, the fast Fourier transform (FFT is employed to investigate the coupled effect of the beam vibration. A practical calculation example is calculated numerically and the coupled mechanism of the beam’s axial and torsional vibrations is analyzed in detail. The analysis results show that the frequencies of the coupled response would be existed in some special orders and the coupled response frequencies are smaller than the single vibration. Since for the first time the coupled mechanism of the beam’s axial and torsional vibrations is theoretically analyzed, the findings in this work may provide directive reference for practical engineering problems in design of steam turbine generators.

  3. Application of effective potential to investigation of two-dimensional lenses-mirror electrostatic systems with curvilinear axial trajectories

    CERN Document Server

    Bimurzaev, S B

    2002-01-01

    Movement equations of two-dimensional electron mirrors with curvilinear axial trajectory have been reduced to form similar for such mirrors with rectilinear axial trajectory by introduction of effective potentials. On the basis of this analogy the general expressions to within sizes of the second order trifle, describing time-of-flight and equation of a trajectory in an average plane in two-dimensional electronic mirrors with curvilinear by an axial trajectory are received. The space and time-of-flight focusing conditions and also conditions of elimination of separate kind aberration are determined. By numerical accounts the condition stigmatic focusing elimination spherical aberration of the second order in two and three-electrode mirror electrostatic power analyser are found which electrodes serve pairs of parallel plates divided by direct cracks. The time-of-flight focusing condition up to the second order inclusive for a three-electrode flat mirror are found also. (author)

  4. Effects of axial load and structural damping on wave propagation in periodic Timoshenko beams on elastic foundations under moving loads

    Science.gov (United States)

    Ding, Lan; Zhu, Hong-Ping; Wu, Li

    2016-07-01

    The propagation and attenuation properties of waves in ordered and disordered periodic composite Timoshenko beams, which consider the effects of axial static load and structural damping, resting on elastic foundations are studied when the system is subjected to moving loads of constant amplitude with a constant velocity. The transfer matrix methodology is adopted to formulate the model in a reference coordinate system moving with the load. The localization factor is calculated to determine the wave velocity pass bands and stop bands. The interactions between the static axial load and moving load, structural damping and disorder on the bands are analyzed.

  5. The effect of introduction of axial cineangiography and echocardiography on contrast and radiation doses during cardiac catheterisation

    International Nuclear Information System (INIS)

    The effects of routine preliminary echocardiography and adoption of axial cine angiography in a Paediatric Cardiac Investigation Centre were assessed in relation to contrast volume, fluoroscopy time and radiation dose. The results showed a significant increase in radiation dose with some reduction in fluoroscopy time in neonates and some increase in contrast volume used in infants

  6. Effects of decreased muscle activity on developing axial musculature in nic b107 mutant zebrafish (Danio rerio)

    NARCIS (Netherlands)

    Meulen, van der T.; Schipper, H.; Leeuwen, van J.L.; Kranenbarg, S.

    2005-01-01

    The present paper discusses the effects of decreased muscle activity (DMA) on embryonic development in the zebrafish. Wild-type zebrafish embryos become mobile around 18 h post-fertilisation, long before the axial musculature is fully differentiated. As a model for DMA, the nicb107 mutant was used.

  7. Vacuum effects in magnetic field with with account for fermion anomalous magnetic moment and axial-vector interaction

    Science.gov (United States)

    Bubnov, Andrey; Gubina, Nadezda; Zhukovsky, Vladimir

    2016-05-01

    We study vacuum polarization effects in the model of Dirac fermions with additional interaction of an anomalous magnetic moment with an external magnetic field and fermion interaction with an axial-vector condensate. The proper time method is used to calculate the one-loop vacuum corrections with consideration for different configurations of the characteristic parameters of these interactions.

  8. Axial Halbach Magnetic Bearings

    Science.gov (United States)

    Eichenberg, Dennis J.; Gallo, Christopher A.; Thompson, William K.

    2008-01-01

    Axial Halbach magnetic bearings have been investigated as part of an effort to develop increasingly reliable noncontact bearings for future high-speed rotary machines that may be used in such applications as aircraft, industrial, and land-vehicle power systems and in some medical and scientific instrumentation systems. Axial Halbach magnetic bearings are passive in the sense that unlike most other magnetic bearings that have been developed in recent years, they effect stable magnetic levitation without need for complex active control.

  9. Stepped tip gap effects on a transonic axial-flow compressor rotor

    Science.gov (United States)

    Thompson, Donald William

    The effects of stepped tip gaps and clearance levels on the performance, flowfield, and stall characteristics of a transonic axial-flow compressor rotor were experimentally and numerically determined. A theory and mechanism for relocation of blockage in the rotor tip region was developed. A two-stage compressor with no inlet guide vanes was tested in a modern transonic compressor research facility. The first-stage rotor was unswept and was tested for an optimum tip clearance with variations in stepped gaps machined into the casing near the aft tip region of the rotor. Nine casing geometries were investigated consisting of three step profiles at each of three clearance levels. For small and intermediate clearances, stepped tip gaps were found to improve pressure ratio, efficiency, and flow range for most operating conditions. At 100% design rotor speed, stepped tip gaps produced a doubling of mass flow range with as much as a 2.0% increase in mass flow and a 1.5% improvement in efficiency. The flowfield characteristics associated with performance improvements were experimentally and numerically analyzed. Stepped tip gaps were found to have no significant effect on the stall characteristics of the rotor; the stability characteristics attributable to tip geometry were determined by the clearance over the forward portion of the rotor blade. This study provides guidelines for engineers to improve compressor performance for an existing design by applying an optimum casing profile.

  10. Investigation of near-axial interference effects in long-range acoustic propagation in the ocean

    Science.gov (United States)

    Grigorieva, Natalie S.; Fridman, Gregory M.

    2002-05-01

    The observed time-of-arrival patterns from a number of long-range ocean acoustic propagation experiments show early geometrical-like arrivals followed by a crescendo of energy that propagates along the sound-channel axis and is not resolved into individual arrivals. The two-dimensional reference point source problem for the parabolic index of refraction squared is investigated to describe in a simple model case the interference of near-axial waves which resulted in forming the so-called axial wave and propose a formula for the axial wave in more general cases. Using the method proposed by Buldyrev [V. Buldyrev, Tr. Mat. Inst. Steklov 115, 78-102 (1971)], the integral representation for the exact solution is transformed in such a way to extract ray summands corresponding to rays radiated from the source at angles less than a certain angle, the axial wave, and a term corresponding to the sum of all the rays having launch angles greater than the indicated angle. Numerical results for the axial wave and the last term are obtained for parameters corresponding to long-range ocean acoustic propagation experiments. The generalization of the obtained formula for the axial wave to the case of an arbitrary range-independent sound speed is given and discussed. [Work supported by VSP Grant No. N00014-01-4003.

  11. Steroid receptors and their ligands: Effects on male gamete functions

    Energy Technology Data Exchange (ETDEWEB)

    Aquila, Saveria; De Amicis, Francesca, E-mail: francesca.deamicis@unical.it

    2014-11-01

    In recent years a new picture of human sperm biology is emerging. It is now widely recognized that sperm contain nuclear encoded mRNA, mitochondrial encoded RNA and different transcription factors including steroid receptors, while in the past sperm were considered incapable of transcription and translation. One of the main targets of steroid hormones and their receptors is reproductive function. Expression studies on Progesterone Receptor, estrogen receptor, androgen receptor and their specific ligands, demonstrate the presence of these systems in mature spermatozoa as surface but also as nuclear conventional receptors, suggesting that both systemic and local steroid hormones, through sperm receptors, may influence male reproduction. However, the relationship between the signaling events modulated by steroid hormones and sperm fertilization potential as well as the possible involvement of the specific receptors are still controversial issues. The main line of this review highlights the current research in human sperm biology examining new molecular systems of response to the hormones as well as specific regulatory pathways controlling sperm cell fate and biological functions. Most significant studies regarding the identification of steroid receptors are reported and the mechanistic insights relative to signaling pathways, together with the change in sperm metabolism energy influenced by steroid hormones are discussed.The reviewed evidences suggest important effects of Progesterone, Estrogen and Testosterone and their receptors on spermatozoa and implicate the involvement of both systemic and local steroid action in the regulation of male fertility potential. - Highlights: • One of the main targets of steroid hormones and their receptors is reproductive function. • Pg/PR co-work to stimulate enzymatic activities to sustain a capacitation process. • E2/ERs regulate sperm motility, capacitation and acrosome reaction and act as survival factors. • Androgens

  12. Reverse depletion effects and the determination of ligand density on some spherical bioparticles

    Science.gov (United States)

    Wang, Chunxiang; Liu, Yanhui; Fan, Yangtao; Liu, Yijun; Li, Qiancheng; Xu, Houqiang

    2016-06-01

    In cell environments crowded with macromolecules, the depletion effects act and assist in the assembly of a wide range of cellular structures, from the cytoskeleton to the chromatin loop, which are well accepted. But a recent quantum dot experiment indicated that the dimensions of the receptor-ligand complex have strong effects on the size-dependent exclusion of proteins in cell environments. In this article, a continuum elastic model is constructed to resolve the competition between the dimension of the receptor-ligand complex and depletion effects in the endocytosis of a spherical virus-like bioparticle. Our results show that the depletion effects do not always assist endocytosis of a spherical virus-like bioparticle; while the dimension of the ligand-receptor complex is larger than the size of a small bioparticle in cell environments, the depletion effects do not work and reverse effects appear. The ligand density covered on the virus can be identified quantitatively.

  13. The effect of calibrated nonlocal constant on the modal parameters and stability of axially compressed CNTs

    Science.gov (United States)

    Fathi, Reza; Lotfan, Saeed

    2016-05-01

    Nowadays investigating the vibration behavior of carbon nanotubes (CNTs) has drawn considerable attention due to the superior mechanical properties of the CNTs. One of the powerful theoretical methods to study the vibration behavior of CNTs is implementing the nonlocal theory. Most of studies on the vibration behavior of CNTs have assumed a fixed value for small scale parameter for all vibration modes, however, this value is mode-dependent. Therefore, in this paper, the small scale parameter is calibrated for a single-walled carbon nanotube (SWCNT) with respect to each vibration mode. For this propose, the governing equation of motion based on the nonlocal beam theory is extracted by applying the Hamilton's principle. Then, by using the power series method, an eigenvalue problem is defined to derive the calibrated value of small scale constant and nonlocal mode shapes of the CNT. By using the expansion theory, the equation of motion is discretized, and the effect of nonlocality on the modal parameters and stability of the CNT under compressive force is investigated. Finally, the possibility of estimating nonlocal parameter based on simulated frequency domain response of the system by using modal analysis methods is studied. The results show that the calibration of small scale constant is important and the critical axial force is highly sensitive to this value.

  14. Effect of Axial Velocity Density Ratio on the Performance of a Controlled Diffusion Airfoil Compressor Cascade

    Science.gov (United States)

    Senthil Kumaran, R.; Kamble, Sachin; Swamy, K. M. M.; Nagpurwala, Q. H.; Bhat, Ananthesha

    2015-12-01

    Axial Velocity Density Ratio (AVDR) is an important parameter to check the two-dimensionality of cascade flows. It can have significant influence on the cascade performance and the secondary flow structure. In the present study, the effect of AVDR has been investigated on a highly loaded Controlled Diffusion airfoil compressor cascade. Detailed 3D Computational Fluid Dynamics (CFD) studies were carried out with the cascade at five different AVDRs. Key aerodynamic performance parameters and flow structure through the cascade were analyzed in detail. CFD results of one AVDR were validated with the experimental cascade test data and were seen to be in good agreement. Loss characteristics of the cascade varied significantly with change in AVDR. Increase in AVDR postponed the point of separation on the suction surface, produced thinner boundary layers and caused substantial drop in the pressure loss coefficient. Strong end wall vortices were noticed at AVDR of 1.177. At higher AVDRs, the flow was well guided even close to the end wall and the secondary flows diminished. The loading initially improved with increase in AVDR. Beyond a certain limit, further increase in AVDR offered no improvements to the loading but rather resulted in drop in diffusion and deviation.

  15. Effects of model axial-flow hydrokinetic turbines on scour and bedforms

    Science.gov (United States)

    Hill, C.; Musa, M.; Chamorro, L. P.; Guala, M.

    2013-12-01

    Laboratory experiments were performed in a straight flume (15m long x 0.9m wide) at the St. Anthony Falls Laboratory at the University of Minnesota to investigate local scour caused by 1:33 scale model axial-flow hydrokinetic turbines and their effects on bedform spatial and temporal variability. Spatio-temporal topography measurements provided the evolution of scour and deposition downstream of the turbine(s), including mean local bed deformation and migrating bedform characteristics (i.e. wavelength, amplitude and 2D vs. 3D geometry). Both single and aligned turbine configurations were operated under live bed conditions. Additionally, individual turbine foundation components were monitored for their contribution towards total scour and compared to standard bridge pier scour predictions. Results showed that in live bed experiments with relatively large bedforms migrating past the turbine(s), local scour depths and water surface fluctuations increased compared to those observed during clear water conditions. Potential field-scale deployment implications will be discussed.

  16. Axial anomaly effects in finite isospin $\\chi$PT in a magnetic field

    CERN Document Server

    Adhikari, Prabal

    2015-01-01

    In this paper, we consider finite isospin chiral perturbation theory including the effects of the axial anomaly (through the Wess-Zumino-Witten term) in a strong magnetic field. We firstly prove that in a strong external magnetic field ($H_{\\rm ext}$) or more precisely the Schwinger limit, where photon back-reactions are suppressed, only neutral pions can condense and the condensation of charged pions is forbidden. Secondly, we find that the $\\pi^{0}$ domain wall is an example of a phase that can exist in a strong magnetic field and suggest the existence of a new phase transition line from the normal vacuum state to the $\\pi^{0}$ domain wall state. This phase transition exists for non-zero pion masses if the baryon chemical potential exceeds a critical value $16\\pi f_{\\pi}^{2}m_{\\pi}/eH_{\\rm ext}$. The phase transition line persists away from the Schwinger limit when the photons can back-react to the external magnetic field.

  17. Effects of a Kind of Non-smooth Blade on the Performance of an Axial Fan

    Institute of Scientific and Technical Information of China (English)

    Hongwei MA; Jibo GUO

    2006-01-01

    This paper presents an experimental investigation of effects of a kind of streamwise-grooved blade on the performance of an axial-flow fan. The flow field at 25% chord downstream from the trailing edge at hub was measured using a 5-hole pressure probe at different mass-flow conditions. The fan performance of the groove blades was compared with that of the smooth blades. The measurement results indicate that: (1) the non-smooth blades increase mass flow of the fan at the same throttle conditions except a near stall condition; (2) the non-smooth blades reduce the relative total pressure loss in the rotor passage and increase the fan's total pressure rise at the test mass-flow conditions except the near stall condition; (3) Negative benefits are obtained at a near stall condition when the smooth blades are replaced by the non-smooth ones. The fan mass flow decreases 0.9%while the total-pressure rise decreases 2.4% at the near stall condition.

  18. Effect of axial vibration on free surface flows in cylindrical liquid

    Institute of Scientific and Technical Information of China (English)

    Pan Xiu-Hong; Jin Wei-Qing

    2005-01-01

    The influence of axial vibration on free surface flows in an open cylindrical container was studied by optical in situ observation method under isothermal conditions. This ground-based experiment was performed on an electromagnetic vibrator with oscillatory frequency of 100Hz. Water-glycerol mixture was chosen as the model liquid. Results showed that small amplitude (< 100μm) could generate a new type of steady streaming flows on a free surface, which were mainly driven by the combination of propagating surface wave and Stokes layer effect. The steady flow manifested various patterns according to the vibration amplitude level. Higher amplitude made steady flow periodical or turbulent,which could be characterized by the critical vibrational dimensionless Reynolds number (Nre)c. The calculated value of (Nre)c was of the magnitude of 10-2 - 10-1. In addition, surface streaming velocities were measured by the particle scattering technique. It was found that the velocity increased parabolically with vibration amplitude and decreased with viscosity for a fixed flow pattern.

  19. Architecture effects on multivalent interactions by polypeptide-based multivalent ligands

    Science.gov (United States)

    Liu, Shuang

    Multivalent interactions are characterized by the simultaneous binding between multiple ligands and multiple binding sites, either in solutions or at interfaces. In biological systems, most multivalent interactions occur between protein receptors and carbohydrate ligands through hydrogen-bonding and hydrophobic interactions. Compared with weak affinity binding between one ligand and one binding site, i.e. monovalent interaction, multivalent interactioins provide greater avidity and specificity, and therefore play unique roles in a broad range of biological activities. Moreover, the studies of multivalent interactions are also essential for producing effective inhibitors and effectors of biological processes that could have important therapeutic applications. Synthetic multivalent ligands have been designed to mimic the biological functions of natural multivalent interactions, and various types of scaffolds have been used to display multiple ligands, including small molecules, linear polymers, dendrimers, nanoparticle surfaces, monolayer surfaces and liposomes. Studies have shown that multivalent interactions can be highly affected by various architectural parameters of these multivalent ligands, including ligand identities, valencies, spacing, ligand densities, nature of linker arms, scaffold length and scaffold conformation. Most of these multivalent ligands are chemically synthesized and have limitations of controlling over sequence and conformation, which is a barrier for mimicking ordered and controlled natural biological systems. Therefore, multivalent ligands with precisely controlled architecture are required for improved structure-function relationship studies. Protein engineering methods with subsequent chemical coupling of ligands provide significant advantages of controlling over backbone conformation and functional group placement, and therefore have been used to synthesize recombinant protein-based materials with desired properties similar to natural

  20. Installation effects on the tonal noise generated by axial flow fans

    Science.gov (United States)

    Canepa, Edward; Cattanei, Andrea; Mazzocut Zecchin, Fabio

    2015-03-01

    The paper presents the results of experiments on a low-speed axial-flow fan flush mounted on flat panels typically employed in tests on automotive cooling fans. The experiments have been conducted in a hemi-anechoic chamber and were aimed at evaluating the installation effects of the whole test configuration, including chamber floor and size and shape of the mounting panel. The largest panels cause important SPL variations in a narrow, low frequency range. Their effect on the propagation function has been verified by means of parametric BEM computations. A regular wavy trend associated with reflections from the floor is also present. In both cases, the tonal noise is more strongly affected than the broadband one. The analysis is performed by means of an existing spectral decomposition technique and a new one, which allows to consider different noise generating mechanisms and also to separate the emitted tonal and broadband noise from the associated propagation effects. In order to better identify the features of the noise at the blade passing frequency (BPF) harmonics, the phase of the acoustic pressure is also analysed. Measurements are taken during speed ramps, which allow to obtain both constant-Strouhal number SPL data and constant-speed data. The former data set is employed in the new technique, while the latter may be employed in the standard spectral decomposition techniques. Based on both the similarity theory and the analysis of the Green's function of the problem, a theoretical description of the structure of the received SPL spectrum is given. Then, the possibility of discriminating between tonal and broadband noise generating mechanisms is analysed and a theoretical base for the new spectral decomposition technique is provided.

  1. Goldstone boson condensation and effects of the axial anomaly in color superconductivity

    Energy Technology Data Exchange (ETDEWEB)

    Basler, Hannes Gregor Steffen

    2011-01-12

    One of the central objects of interest in high energy physics is the phase diagram of strongly interacting matter, the behavior of quarks and gluons in dependence of temperature and chemical potential. At very high densities and low temperatures it is expected that quarks form a superconductor, the so-called color superconductor. Such a color superconductor might be realized in the inner core of a neutron star. To study the phase structure of a color superconductor under neutron star conditions the Nambu-Jona-Lasinio model is used. The diquark condensates appearing in a color superconductor may break the original symmetries and give rise to Goldstone bosons. In this work we study the possible condensation of these Goldstone bosons. On the level of diquark condensates the condensation of Goldstone bosons is realized by a rotation of scalar into pseudoscalar diquark condensates. The phase diagram is studied, including pseudoscalar diquark condensates, for several different values of the lepton number chemical potential. The masses and thereby the condensation of the Goldstone bosons is effected by a six-point interaction that breaks the axial U(1) symmetry. Usually this six-point interaction is implemented in the NJL model in such a way that is does not effect the diquark sector. This can be fixed by adding an second six-point interaction term to the NJL Lagrangian. The coupling strength of this new interaction term has a great influence on the phase digram. In this context also the effect on the chiral phase transition is studied. (orig.)

  2. The effect of variable stator on performance of a highly loaded tandem axial flow compressor stage

    Science.gov (United States)

    Eshraghi, Hamzeh; Boroomand, Masoud; Tousi, Abolghasem M.; Fallah, Mohammad Toude; Mohammadi, Ali

    2016-06-01

    Increasing the aerodynamic load on compressor blades helps to obtain a higher pressure ratio in lower rotational speeds. Considering the high aerodynamic load effects and structural concerns in the design process, it is possible to obtain higher pressure ratios compared to conventional compressors. However, it must be noted that imposing higher aerodynamic loads results in higher loss coefficients and deteriorates the overall performance. To avoid the loss increase, the boundary layer quality must be studied carefully over the blade suction surface. Employment of advanced shaped airfoils (like CDAs), slotted blades or other boundary layer control methods has helped the designers to use higher aerodynamic loads on compressor blades. Tandem cascade is a passive boundary layer control method, which is based on using the flow momentum to control the boundary layer on the suction surface and also to avoid the probable separation caused by higher aerodynamic loads. In fact, the front pressure side flow momentum helps to compensate the positive pressure gradient over the aft blade's suction side. Also, in comparison to the single blade stators, tandem variable stators have more degrees of freedom, and this issue increases the possibility of finding enhanced conditions in the compressor off-design performance. In the current study, a 3D design procedure for an axial flow tandem compressor stage has been applied to design a highly loaded stage. Following, this design is numerically investigated using a CFD code and the stage characteristic map is reported. Also, the effect of various stator stagger angles on the compressor performance and especially on the compressor surge margin has been discussed. To validate the CFD method, another known compressor stage is presented and its performance is numerically investigated and the results are compared with available experimental results.

  3. The Effect of Variable Stator on Performance of a Highly Loaded Tandem Axial Flow Compressor Stage

    Institute of Scientific and Technical Information of China (English)

    Hamzeh Eshraghi; Masoud Boroomand; Abolghasem M.Tousi; Mohammad Toude Fallah; Ali Mohammadi

    2016-01-01

    Increasing the aerodynamic load on compressor blades helps to obtain a higher pressure ratio in lower rotational speeds.Considering the high aerodynamic load effects and structural concerns in the design process,it is possible to obtain higher pressure ratios compared to conventional compressors.However,it must be noted that imposing higher aerodynamic loads results in higher loss coefficients and deteriorates the overall performance.To avoid the loss increase,the boundary layer quality must be studied carefully over the blade suction surface.Employment of advanced shaped airfoils (like CDAs),slotted blades or other boundary layer control methods has helped the designers to use higher aerodynamic loads on compressor blades.Tandem cascade is a passive boundary layer control method,which is based on using the flow momentum to control the boundary layer on the suction surface and also to avoid the probable separation caused by higher aerodynamic loads.In fact,the front pressure side flow momentum helps to compensate the positive pressure gradient over the aft blade's suction side.Also,in comparison to the single blade stators,tandem variable stators have more degrees of freedom,and this issue increases the possibility of finding enhanced conditions in the compressor off-design performance.In the current study,a 3D design procedure for an axial flow tandem compressor stage has been applied to design a highly loaded stage.Following,this design is numerically investigated using a CFD code and the stage characteristic map is reported.Also,the effect of various stator stagger angles on the compressor performance and especially on the compressor surge margin has been discussed.To validate the CFD method,another known compressor stage is presented and its performance is numerically investigated and the results are compared with available experimental results.

  4. Effect of impeller reflux balance holes on pressure and axial force of centrifugal pump

    Institute of Scientific and Technical Information of China (English)

    CAO Wei-dong; DAI Xun; HU Qi-xiang

    2015-01-01

    The size of impeller reflux holes for centrifugal pump has influence on the pressure distribution of front and rear shrouds and rear pump chamber, as well as energy characteristics of whole pump and axial force. Low specific-speed centrifugal pump with Q=12.5 m3/h,H=60 m,n=2950 r/min was selected to be designed with eight axial reflux balance holes with 4.5 mm in diameter. The simulated Q-H curve and net positive suction head (NPSH) were in good agreement with experimental results, which illustrated that centrifugal pump with axial reflux balance holes was superior in the cavitation characteristic; however, it showed to little superiority in head and efficiency. The pressure in rear pump chamber at 0.6 times rate flow is 29.36% of pressure difference between outlet and inlet, which reduces to 29.10% at rate flow and 28.33% at 1.4 times rate flow. As the whole, the pressure distribution on front and rear shrouds from simulation results is not a standard parabola, and axial force decreases as flow rate increases. Radical reflux balance holes chosen to be 5.2 mm and 5.9 mm in diameter were further designed with other hydraulic parts unchanged. With structural grids adopted for total flow field, contrast numerical simulation on internal flow characteristics was conducted based on momentum equations and standard turbulence model (κ-ε). It is found that axial force of pump with radical reflux balance holes of 5.2 mm and 5.9 mm in diameter is significantly less than that with radical reflux balance holes of 4.5 mm in diameter. Better axial force balance is obtained as the ratio of area of reflux balance holes and area of sealing ring exceeds 6.

  5. The Effect of Gestational Age on Axial Length of the Eyes of Premature Infants

    OpenAIRE

    Mehmet Ali Sekeroglu

    2016-01-01

    Aim: The aim of the present study is to evaluate the axial length of the eyes of premature infants without retinopathy of prematurity and to document the relationship with gestational age and changes as infants grew-up. Material and Method: The axial length of the eyes were measured by using a mobile A-scan ultrasonographic biometry device just before the first retinopathy of prematurity screening examination and 4-weeks thereafter. Results: One-hundred and thirty-six infants with a mean gest...

  6. SU(3)--Breaking Effects in Axial--Vector Couplings of Octet Baryons

    CERN Document Server

    Gensini, P M; Gensini, Paolo M.; Violini, Galileo

    1993-01-01

    Present evidence on baryon axial--vector couplings is reviewed, the main emphasis being on internal consistency between asymmetry and rate data. A complete account of all {\\sl small} terms in the Standard Model description of these latter leads to {\\sl both} consistency {\\sl and} evidence for breaking of flavour SU(3) in the axial couplings of octet baryons. Talk presented at "5th Int. Sympos. on Meson--Nucleon Physics and the Structure of the Nucleon", Boulder, CO, sept. 1993. To be published in $\\pi N$ Newsletter.

  7. The effect of the longitudinal polarization component in multi-axial nulling interferometry for exoplanet detection

    NARCIS (Netherlands)

    Spronck, J.F.P.; Pereira, S.F.

    2009-01-01

    We show a fundamental limitation of multi-axial beam combiners in nulling interferometry. The longitudinal electric field induced by the focusing optics can drastically limit the performance of such a nulling interferometer. We further analyze the filtering capabilities of a single-mode optical fibe

  8. Effects of chills on the solidification pattern of an axial steel cast impeller

    OpenAIRE

    Copur, M.; Turan, A; Eruslu, M. N.

    2015-01-01

    This paper presents three-dimensional simulation of transient conduction heat transfer within an axial impeller (AISI 1016), two different sizes of chills (AISI 1016), core (green sand) and mold (green sand) by using Ansys CFX. Specific heat, density and thermal conductivity of AISI 1016 steel, mold and Core materials are considered as functions of temperatures

  9. The Effect of Gestational Age on Axial Length of the Eyes of Premature Infants

    Directory of Open Access Journals (Sweden)

    Mehmet Ali Sekeroglu

    2016-01-01

    Full Text Available Aim: The aim of the present study is to evaluate the axial length of the eyes of premature infants without retinopathy of prematurity and to document the relationship with gestational age and changes as infants grew-up. Material and Method: The axial length of the eyes were measured by using a mobile A-scan ultrasonographic biometry device just before the first retinopathy of prematurity screening examination and 4-weeks thereafter. Results: One-hundred and thirty-six infants with a mean gestational age of 31,7±2,7 weeks and a birth-weight of 1561.0±379.3 g were included in the study. Axial length measurements were done at a mean postconceptional age of 35.8 ±2.6 (31-40 and 39.8±2.7 (35-44 weeks, consecutively. The mean axial length at first and second visits were 16.43±0.42 mm (15.28-17.13 and 16.69±0.41 mm (15.60-17.70, consecutively (p

  10. Effects of slot closure by soft magnetic powder wedge material in axial-field permanent magnet brushless machines

    Science.gov (United States)

    Gair, S.; Eastham, J. F.; Canova, A.

    1996-04-01

    The article reports on a study of the effects of slot closure in axial-field permanent magnet brushless machines by a two-dimensional finite element method (2D FEM) of analysis. The closure of the slots is made by using soft magnetic powder wedge material. Parameter values and machine performance for the open and closed slot configuration are computed. In order to test the 2D FEM model, calculated results are compared with measurements and favorable agreement is shown.

  11. Effect of Axial Agitator Configuration (Up-Pumping, Down-Pumping, Reverse Rotation) on Flow Patterns Generated in Stirred Vessels

    OpenAIRE

    Aubin, Joelle; Mavros, Paul; Fletcher, David F.; Bertrand, Joël; Xuereb, Catherine

    2001-01-01

    Single phase turbulent flow in a tank stirred with two different axial impellers - a pitched blade turbine (PBT) and a Mixel TT (MTT)- has been studied using Laser Doppler Velocimetry. The effect of the agitator configuration, i.e. up-pumping, down-pumping and reverse rotation, on the turbulent flow field, as well as power, circulation and pumping numbers has been investigated. An agitation index for each configuration was also determined. In the down-pumping mode, the impellers i...

  12. Ultralow power complementary inverter circuits using axially doped p- and n-channel Si nanowire field effect transistors

    Science.gov (United States)

    van, Ngoc Huynh; Lee, Jae-Hyun; Whang, Dongmok; Kang, Dae Joon

    2016-06-01

    We have successfully synthesized axially doped p- and n-type regions on a single Si nanowire (NW). Diodes and complementary metal-oxide-semiconductor (CMOS) inverter devices using single axial p- and n-channel Si NW field-effect transistors (FETs) were fabricated. We show that the threshold voltages of both p- and n-channel Si NW FETs can be lowered to nearly zero by effectively controlling the doping concentration. Because of the high performance of the p- and n-type Si NW channel FETs, especially with regard to the low threshold voltage, the fabricated NW CMOS inverters have a low operating voltage (input voltage of +/-3 V. This result offers a viable way for the fabrication of a high-performance high-density logic circuit using a low-temperature fabrication process, which makes it suitable for flexible electronics.We have successfully synthesized axially doped p- and n-type regions on a single Si nanowire (NW). Diodes and complementary metal-oxide-semiconductor (CMOS) inverter devices using single axial p- and n-channel Si NW field-effect transistors (FETs) were fabricated. We show that the threshold voltages of both p- and n-channel Si NW FETs can be lowered to nearly zero by effectively controlling the doping concentration. Because of the high performance of the p- and n-type Si NW channel FETs, especially with regard to the low threshold voltage, the fabricated NW CMOS inverters have a low operating voltage (input voltage of +/-3 V. This result offers a viable way for the fabrication of a high-performance high-density logic circuit using a low-temperature fabrication process, which makes it suitable for flexible electronics. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr01040g

  13. Calculating the mean time to capture for tethered ligands and its effect on the chemical equilibrium of bound ligand pairs.

    Science.gov (United States)

    Shen, Lu; Decker, Caitlin G; Maynard, Heather D; Levine, Alex J

    2016-09-01

    We present here the calculation of the mean time to capture of a tethered ligand to the receptor. This calculation is then used to determine the shift in the partitioning between (1) free, (2) singly bound, and (3) doubly bound ligands in chemical equilibrium as a function of the length of the tether. These calculations are used in the research article Fibroblast Growth Factor 2 Dimer with Superagonist in vitro Activity Improves Granulation Tissue Formation During Wound Healing (Decker et al., in press [1]) to explain quantitatively how changes in polymeric linker length in the ligand dimers modifies the efficacy of these molecules relative to that of free ligands. PMID:27408925

  14. Effect of Fluorescently Labeling Protein Probes on Kinetics of Protein-Ligand Reactions

    OpenAIRE

    Sun, Y.S.; Landry, J. P.; Fei, Y.Y.; Zhu, X.D.; Luo, J. T.; Wang, X.B.; Lam, K. S.

    2008-01-01

    We studied the effect of fluorescently labeling proteins on protein-ligand reactions. Un-labeled ligands (streptavidin-binding peptides and rabbit immunoglobulin G (IgG) as antigen targets) are immobilized on epoxy-functionalized glass slides. Unlabeled and Cy3-labeled protein probes from the same batch (streptavidin and goat antibodies) subsequently react with the surface-immobilized targets. By monitoring in situ the surface mass density change using an oblique-incidence reflectivity differ...

  15. Effects of Shrouded Stator Cavity Flows on Multistage Axial Compressor Aerodynamic Performance

    Science.gov (United States)

    Wellborn, Steven R.; Okiishi, Theodore H.

    1996-01-01

    Experiments were performed on a low-speed multistage axial-flow compressor to assess the effects of shrouded stator cavity flows on aerodynamic performance. Five configurations, which involved changes in seal-tooth leakage rates and/or elimination of the shrouded stator cavities, were tested. Data collected enabled differences in overall individual stage and the third stage blade element performance parameters to be compared. The results show conclusively that seal-tooth leakage ran have a large impact on compressor aerodynamic performance while the presence of the shrouded stator cavities alone seemed to have little influence. Overall performance data revealed that for every 1% increase in the seal-tooth clearance to blade-height ratio the pressure rise dropped up to 3% while efficiency was reduced by 1 to 1.5 points. These observed efficiency penalty slopes are comparable to those commonly reported for rotor and cantilevered stator tip clearance variations. Therefore, it appears that in order to correctly predict overall performance it is equally important to account for the effects of seal-tooth leakage as it is to include the influence of tip clearance flows. Third stage blade element performance data suggested that the performance degradation observed when leakage was increased was brought about in two distinct ways. First, increasing seal-tooth leakage directly spoiled the near hub performance of the stator row in which leakage occurred. Second, the altered stator exit now conditions caused by increased leakage impaired the performance of the next downstream stage by decreasing the work input of the downstream rotor and increasing total pressure loss of the downstream stator. These trends caused downstream stages to progressively perform worse. Other measurements were acquired to determine spatial and temporal flow field variations within the up-and-downstream shrouded stator cavities. Flow within the cavities involved low momentum fluid traveling primarily

  16. Effect of radial plasma transport at the magnetic throat on axial ion beam formation

    Science.gov (United States)

    Zhang, Yunchao; Charles, Christine; Boswell, Rod

    2016-08-01

    Correlation between radial plasma transport and formation of an axial ion beam has been investigated in a helicon plasma reactor implemented with a convergent-divergent magnetic nozzle. The plasma discharge is sustained under a high magnetic field mode and a low magnetic field mode for which the electron energy probability function, the plasma density, the plasma potential, and the electron temperature are measured at the magnetic throat, and the two field modes show different radial parametric behaviors. Although an axial potential drop occurs in the plasma source for both field modes, an ion beam is only observed in the high field mode while not in the low field mode. The transport of energetic ions is characterized downstream of the plasma source using the delimited ion current and nonlocal ion current. A decay of ion beam strength is also observed in the diffusion chamber.

  17. The effect of non-uniform damping on flutter in axial flow and energy harvesting strategies

    OpenAIRE

    Singh, Kiran; Michelin, Sebastien; de Langre, Emmanuel

    2012-01-01

    The problem of energy harvesting from flutter instabilities in flexible slender structures in axial flows is considered. In a recent study, we used a reduced order theoretical model of such a system to demonstrate the feasibility for harvesting energy from these structures. Following this preliminary study, we now consider a continuous fluid-structure system. Energy harvesting is modelled as strain-based damping and the slender structure under investigation lies in a moderate fluid loading ra...

  18. Effect of argon on the performance of a fast-axial flow CO2 laser

    Science.gov (United States)

    Jelvani, S.; Amiri, Kh; Pazokian, H.; Montazerolghaem, M.; Mollabashi, M.; Naeimi, S. A.; Esmaeilpour, D.

    2011-01-01

    The performance characteristics of a fast-axial flow (FAF) cw CO2 laser are described. The dependences of the output power, efficiency, and discharge voltage on the discharge current of a FAF cw CO2 laser with optimised composition of the CO2:N2:He=1:4.4:7.6 gas mixture with a small amount of argon are studied experimentally at two pressures of 50 and 60 mbar in open and closed cycle regimes of the laser system.

  19. Large-scale molecular dynamics simulation: Effect of polarization on thrombin-ligand binding energy.

    Science.gov (United States)

    Duan, Li L; Feng, Guo Q; Zhang, Qing G

    2016-01-01

    Molecular dynamics (MD) simulations lasting 500 ns were performed in explicit water to investigate the effect of polarization on the binding of ligands to human α-thrombin based on the standard nonpolarizable AMBER force field and the quantum-derived polarized protein-specific charge (PPC). The PPC includes the electronic polarization effect of the thrombin-ligand complex, which is absent in the standard force field. A detailed analysis and comparison of the results of the MD simulation with experimental data provided strong evidence that intra-protein, protein-ligand hydrogen bonds and the root-mean-square deviation of backbone atoms were significantly stabilized through electronic polarization. Specifically, two critical hydrogen bonds between thrombin and the ligand were broken at approximately 190 ns when AMBER force field was used and the number of intra-protein backbone hydrogen bonds was higher under PPC than under AMBER. The thrombin-ligand binding energy was computed using the molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) method, and the results were consistent with the experimental value obtained using PPC. Because hydrogen bonds were unstable, it was failed to predict the binding affinity under the AMBER force field. Furthermore, the results of the present study revealed that differences in the binding free energy between AMBER and PPC almost comes from the electrostatic interaction. Thus, this study provides evidence that protein polarization is critical to accurately describe protein-ligand binding. PMID:27507430

  20. Large-scale molecular dynamics simulation: Effect of polarization on thrombin-ligand binding energy

    Science.gov (United States)

    Duan, Li L.; Feng, Guo Q.; Zhang, Qing G.

    2016-01-01

    Molecular dynamics (MD) simulations lasting 500 ns were performed in explicit water to investigate the effect of polarization on the binding of ligands to human α-thrombin based on the standard nonpolarizable AMBER force field and the quantum-derived polarized protein-specific charge (PPC). The PPC includes the electronic polarization effect of the thrombin-ligand complex, which is absent in the standard force field. A detailed analysis and comparison of the results of the MD simulation with experimental data provided strong evidence that intra-protein, protein-ligand hydrogen bonds and the root-mean-square deviation of backbone atoms were significantly stabilized through electronic polarization. Specifically, two critical hydrogen bonds between thrombin and the ligand were broken at approximately 190 ns when AMBER force field was used and the number of intra-protein backbone hydrogen bonds was higher under PPC than under AMBER. The thrombin-ligand binding energy was computed using the molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) method, and the results were consistent with the experimental value obtained using PPC. Because hydrogen bonds were unstable, it was failed to predict the binding affinity under the AMBER force field. Furthermore, the results of the present study revealed that differences in the binding free energy between AMBER and PPC almost comes from the electrostatic interaction. Thus, this study provides evidence that protein polarization is critical to accurately describe protein-ligand binding. PMID:27507430

  1. Axially Dissymmetric Chiral ( R ) -N, N′-Bis (2-hydroxy-3,5-ditert-butyl-arylmethyl)-1, 1′-binaphthalene-2,2′-diamine as Chiral Ligands in the Reaction of Diethylzinc to Aldehydes

    Institute of Scientific and Technical Information of China (English)

    SHI,Min(施敏); DUAN,Wei-Liang(段伟良); RONG,Guo-Bin(荣国斌)

    2002-01-01

    Chiral ligand (R) -N, N′-Bis(2-hydroxy-3,5-di- tert-butyl-arylmethyl)-1, 1′-binaphthalene-2, 2′-diamine derived from the reduction of Schiff base (R)-2,2′-bis (3,5-di-tert-butyl-2-hydroxybenzylideneamino)-1, 1′-binaphthyl with LIAlH4 is fairly effective in the asymmetric addition reaction of diethylzinc to aldehydes by which good yields (46%-94%) of the corresponding sec-alcohols can be obtained in moderate ee (51%-79% ) with R configuration for a variety of aldehydes.

  2. The effect of axial force and contact angle on the welded area of plastic tube welded by ultrasonic welding

    Science.gov (United States)

    Thinvongpituk, C.; Bootwong, A.; Watanabe, Y.

    2010-03-01

    This study was aimed to apply the use of ultrasonic welding to weld round plastic tubes. The ultrasonic welding machine was designed to be able to work with a normal ultrasonic welding transducer by rotating the tube while it is being welded. The specimens used in this study were round plastic tubes (PMMA) with diameter of 35 mm and 2 mm thickness. End of each tube was machined to have angle of 2.8, 3.8 and 5.7 degree in order to create contact angle at the interface. The specimens were welded with frequency of 28 kHz and tube rotational speeds of 25 rpm, 45 rpm and 100 rpm. The axial force was applied to the tube in order to enhance the quality of joint. The experimental result revealed that the modified ultrasonic welding machine can generate the welded area around the circumference of tube. It was found that the axial force and contact angle have some effect to the quality of joint. The contact angle of 2.8/2.8 provided highest welded area compared to 3.8/3.8 and 5.7/5.7 degree of contact angle. In addition, the axial force between 80 N - 120 N provided high value of welded area. The pattern of welded area is also presented and discussed in the paper.

  3. Octet-baryon axial-vector charges and SU(3)-breaking effects in the semileptonic hyperon decays

    CERN Document Server

    Ledwig, T; Geng, L S; Vacas, M J Vicente

    2014-01-01

    The octet-baryon axial-vector charges and the g1/f1 ratios measured in the semileptonic hyperon decays are studied up to O(p^3) using the covariant baryon chiral perturbation theory with explicit decuplet contributions. We clarify the role of different low-energy constants and find a good convergence for the chiral expansion of the axial-vector charges of the baryon octet, g1(0), with O(p^3) corrections typically around 20% of the leading ones. This is a consequence of strong cancellations between different next-to-leading order terms. We show that considering only non-analytic terms is not enough and that analytic terms appearing at the same chiral order play an important role in this description. The same effects still hold for the chiral extrapolation of the axial-vector charges and result in a rather mild quark-mass dependence. As a result, we report a determination of the leading order chiral couplings, D=0.623(61)(17) and F=0.441(47)(2), as obtained from a completely consistent chiral analysis up to O(p...

  4. Effect of size and conformation of the ligand on asialoglycoprotein receptor-mediated ligand internalization and degradation in rat hepatocytes

    International Nuclear Information System (INIS)

    The rates of internalization and degradation of 125-I-labeled desialylated cyanogen bromide fragment I of orosomucoid (AS-CNBr-I) and its reduced and carboxymethylated derivative (AS-RC-CNBr-I) were compared with those of 125I-labeled asialoorosomucoid (ASOR) in rat hepatocytes. At 30 nM the rates of internalization and degradation of 125I-AS-CNBr-I were greater than those of 125I-ASOR. 125I-AS-RC-CNBr-I also had a lower rate of internalization and degradation. In contrast to 125I-ASOR, when degradation was inhibited by 5 μM colchicine there was a significant intracellular accumulation of the smaller ligands. At 40C the hepatocytes were found to bind the fragmented ligands more than 125I-ASOR. Incubation of the cells with bound ligand at 370 indicated that diacytosis of 125I-ASOR was greater than the smaller ligands. Colchincine markedly enhanced diacytosis of 125I-ASOR. On the other hand, there were marked accumulation of the smaller ligands by colchicine. These results suggest that the rates of internalization, degradation and diacytosis of the ligand are affected by the size and conformation of the ligand through different rates of receptor binding and intracellular transport

  5. On the Reduction of Vector and Axial-Vector Fields in a Meson Effective Action at O(p4)

    International Nuclear Information System (INIS)

    Starting from an effective NJL-type quark interaction we have derived an effective meson action for the pseudoscalar sector. The vector and axial-vector degrees of freedom have been integrated out, applying the static equations of motion. As the results we have found a (reduced) pseudoscalar meson Lagrangian of the Gasser-Leutwyler type with modified structure coefficients Li. This method has been also used to construct the reduced weak and electromagnetic-weak currents. The application of the reduced Lagrangian and currents has been considered in physical processes. 36 refs., 1 fig., 1 tab

  6. Comparison Between Mitigation Effects of the Finite Larmor Radius and Sheared Axial Flow on Rayleigh-Taylor Instability in Z-Pinch implosions

    Institute of Scientific and Technical Information of China (English)

    邱孝明; 黄林; 简广德

    2002-01-01

    A magnetohydrodynamic (MHD) formulation is derived to investigate and compare the mitigation effects of both the sheared axial flow and finite Larmor radius (FLR) on the Rayleigh-Taylor (RT) instability in Z-pinch implosions. The sheared axial flow is introduced into MHD equations in a conventional way and the FLR effect into the equations via а/аt → -i(ω + ik2⊥ρi2Ωi), as proposed in our previous paper [Chin. Phys. Lett. 2002, 19:217] , where k2⊥ρ2i is referred to FLR effect from the general kinetic theory of magnetized plasma. Therefore the linearized continuity and momentum equations for the perturbed massdensity and velocity include both the sheared axial flow and the FLR effect. It is found that the effect of sheared axial flow with a lower peak velocity can mitigate RT instability in the whole wavenumber region and the effect of sheared axial flow with a higher one can mitigate RT instability only in the large wavenumber region (for normalized wavenumber κ> 2.4); The effect of FLR can mitigate RT instability in the whole wavenumber region and the mitigation effect is stronger than that of the sheared axial flow with a lower peak velocity in the almost whole wavenumber region.

  7. Axial-vector current and quark spin content of the proton in an effective theory

    International Nuclear Information System (INIS)

    The background field theory is applied to study the internal spin structure of the proton in terms of both the large Nc expansion and derivative expansion. A new flavor-independent axial-vector current has been derived. Due to the higher order of this current in the large Nc expansion and the higher order in the derivative expansion a small quark spin content is expected and a nonzero strange quark spin content is revealed from the large Nc expansion. The numerical results are in agreement with the data. (orig.)

  8. Nuclear axial current operators to fourth order in chiral effective field theory

    CERN Document Server

    Krebs, H; Meißner, U -G

    2016-01-01

    We present the complete derivation of the nuclear axial charge and current operators as well as the pseudoscalar operators to fourth order in the chiral expansion relative to the dominant one-body contribution using the method of unitary transformation. We demonstrate that the unitary ambiguity in the resulting operators can be eliminated by the requirement of renormalizability and by matching of the pion-pole contributions to the nuclear forces. We give expressions for the renormalized single-, two- and three-nucleon contributions to the charge and current operators and pseudoscalar operators including the relevant relativistic corrections. We also verify explicitly the validity of the continuity equation.

  9. Effects of inlet circumferential fluctuation on the sweep aerodynamic performance of axial fans/compressors

    Science.gov (United States)

    Gui, Xingmin; Zhu, Fang; Wan, Ke; Jin, Donghai

    2013-10-01

    Swept blades have been widely used in the transonic fan/compressor of aircraft engines with the aids of 3D CFD simulation since the design concept of controlling the shock structure was firstly proposed and successfully tested by Dr. Wennerstrom in the 1980s. However, some disadvantage phenomenon has also been induced by excessively 3D blade geometries on the structure stress insufficiency, vibration and reliability. Much confusion in the procedure of design practice leading us to recognize a new view on the flow mechanism of sweep aerodynamical induction: the new radial equilibrium established by the influence of inlet circumferential fluctuation (CF) changes the inlet flows of blading and induces the performance modification of axial fans/compressors blade. The view is verified by simplified models through numerical simulation and circumferentially averaged analysis in the present paper. The results show that the CF source items which originate from design parameters, such as the spanwise distributions of the loading and blading geometries, contribute to the changing of averaged incidence spanwise distribution, and further more affect the performance of axial fans/compressors with swept blades.

  10. The effect of residual axial gravity on the stability of liquid columns subjected to electric fields

    Science.gov (United States)

    Gonzalez, Heliodoro; Castellanos, Antonio

    1993-04-01

    The stability criterion for almost cylindrical dielectric liquid bridges subjected to axial electric fields in the presence of residual axial gravity is obtained. In its absence, a perfectly cylindrical equilibrium solution is allowed for all values of the relevant parameters, which are the slenderness of the liquid bridge, the electrical Bond number and the relative permittivity between the outer and inner media. This basic solution is unstable beyond a critical slenderness which varies with the electrical parameters (Gonzalez et al. 1989). The destabilization takes place axisymmetrically. The inclusion of the gravitational Bond number as a new, small parameter may be treated by means of the Liapunov-Schmidt Method, a well-known projection technique that gives the local bifurcation diagram relating the admissible equilibrium amplitudes for the liquid bridge and the aforementioned parameters. As in the absence of applied electric field, the gravitational Bond number breaks the pitchfork diagram into two isolated branches of axisymmetric equilibrium solutions. The stable one has a turning point whose location determines the new stability criterion. Quantitative results are presented after solving the resulting set of linear recursive problems by means of the method of lines.

  11. Effect of axial ligands on the spectroelectrochemical properties of zinc phthalocyanine films. In situ Raman and electroreflection spectra

    NARCIS (Netherlands)

    Palys, B.J.; Ham, van den D.M.W.; Otto, C.

    1994-01-01

    Electroreflection and Raman spectra (in situ and ex situ) of zinc phthalocyanine (ZnPc) films (80 nm thick) have been studied. Raman spectra were resonantly and preresonantly enhanced. Both electroreflection and Raman experiments reveal the homogeneous inclusion of electrolyte anions upon oxidation

  12. Effect of axial heat transfer and atmospheric conditions on the energy performance of GSHP systems: A simulation-based analysis

    International Nuclear Information System (INIS)

    A range of analytical and numerical models is available to investigate the thermal behaviour of vertical ground heat exchangers, both in the short- and long-term. However, most of them ignore the thermal effects of weather at ground level that affect the upper part of boreholes. Furthermore, few models look at the integrated simulation of a ground source heat pump system for both the borehole field and heat pump. Consequently, a limited number of applications to real cases are available for designers. This paper shows a study to assess the effects of both axial heat transfer in boreholes and the weather at ground level on the fluid temperature in the boreholes, as well as on the energy efficiency of the heat pump. To this purpose, long-term analysis of two ground source heat pump systems was conducted over ten years by means of a detailed numerical simulation tool. The systems were for two office buildings with unbalanced load profiles in Canada and Italy. These case studies were analyzed as they were being designed, then the influence of the borehole arrangement and borehole length was also investigated. The simulation results show that axial heat transfer affects fluid temperature in the boreholes and the seasonal energy efficiency of the whole system more than the weather. Moreover, when the load profile is unbalanced, neglecting the effect of weather does not always ensure a conservative design of the borehole field. - Highlights: • Multi-year integrated simulations of two real GSHP systems are carried out. • The work focuses on the long-term energy efficiency of GSHP systems. • The simulation tool considers both the borehole field and the heat pump. • The axial heat transfer in the ground affects the energy efficiency of the system. • The weather at the ground level affects the fluid temperature in the boreholes

  13. Effect of Organic Ligands on Biological Availability of Inorganic Phosphorus in Soils

    Institute of Scientific and Technical Information of China (English)

    FENG Ke; LU Hai-Ming; SHENG Hai-Jun; WANG Xiao-Li; MAO Jian

    2004-01-01

    Citrate, oxalate, tartrate and malate were added into soils during the growth period of ryegrass to study the effect of different organic ligands on the release various inorganic P (Pi) fractions in a yellow-brown soil and a paddy soil. The results showed that oxalate was most effective in promoting the release of total Pi in the yellow-brown soil and tartrate in the paddy soil. The dominant Pi fractions released from the yellow-brown soil were calcium phosphate (Ca-P) and aluminum phosphate (Al-P) and those from the paddy soil were iron phosphate (Fe-P) and reductant soluble phosphate (O-P) mobilized by tartrate. Phosphorous-mobilizing capability of organic acids in the yellow-brown soil revealed the following order: oxalate > citrate > malate > tartrate. In the paddy soil, the order was tartrate > citrate ≈ oxalate > malate. It was demonstrated that organic ligands were different in their capabilities of mobilizing Pi and the same organic ligand showed also a discrepancy in mobilizing P in different soils. Although the addition of organic ligands into soils could increase the amount of P taken up by ryegrass, the more uptake of P, however, was not only due to the more release of Pi, but also partly from organic P. In many cases, organic ligands promoted the release of the total of the total Pi, while different fractions showed different trends: some increased and others decreased.

  14. Approximate calculation of electronic energy levels of axially symmetric quantum dot and quantum ring by using energy dependent effective mass

    Institute of Scientific and Technical Information of China (English)

    Liu Yu-Min; Yu Zhong-Yuan

    2009-01-01

    Calculations of electronic structures about the semiconductor quantum dot and the semiconductor quantum ring are presented in this paper. To reduce the calculation costs, for the quantum dot and the quantum ring, their simplified axially symmetric shapes are utilized in our analysis. The energy dependent effective mass is taken into account in solving the Schrodinger equations in the single band effective mass approximation. The calculated results show that the energy dependent effective mass should be considered only for relatively small volume quantum dots or small quantum rings. For large size quantum materials, both the energy dependent effective mass and the parabolic effective mass can give the same results. The energy states and the effective masses of the quantum dot and the quantum ring as a function of geometric parameters are also discussed in detail.

  15. Effect of axial ligation and delivery system on the tumour-localising and -photosensitising properties of Ge(IV)-octabutoxy-phthalocyanines.

    OpenAIRE

    Soncin, M; Polo, L.; Reddi, E.; Jori, G; Kenney, M. E.; Cheng, G; Rodgers, M. A.

    1995-01-01

    Four Ge(IV)-octabutoxy-phthalocyanines (GePcs) bearing two alkyl-type axial ligands were assayed for their pharmacokinetic properties and phototherapeutic efficiency in Balb/c mice bearing an intramuscularly transplanted MS-2 fibrosarcoma. The GePcs were i.v. injected at a dose of 0.35 mumol kg-1 body weight after incorporation into either Cremophor emulsions or small unilamellar liposomes of dipalmitoyl-phosphatidylcholine (DPPC). Both the nature of the delivery system and the chemical struc...

  16. Effects of urea and acetic acid on the heme axial ligation structure of ferric myoglobin at very acidic pH.

    Science.gov (United States)

    Droghetti, Enrica; Sumithran, Suganya; Sono, Masanori; Antalík, Marián; Fedurco, Milan; Dawson, John H; Smulevich, Giulietta

    2009-09-01

    The heme iron coordination of ferric myoglobin (Mb) in the presence of 9.0M urea and 8.0M acetic acid at acidic pH values has been probed by electronic absorption, magnetic circular dichroism and resonance Raman spectroscopic techniques. Unlike Mb at pH 2.0, where heme is not released from the protein despite the acid denaturation and the loss of the axial ligand, upon increasing the concentration of either urea or acetic acid, a spin state change is observed, and a novel, non-native six-coordinated high-spin species prevails, where heme is released from the protein.

  17. Investigation of Reactivity Feedback Mechanism of Axial and Radial Expansion Effect of Metal-Fueled Sodium-Cooled Fast Reactor

    Energy Technology Data Exchange (ETDEWEB)

    Seong, Seung-Hwan; Choi, Chi-Woong; Jeong, Tae-Kyung; Ha, Gi-Seok [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2015-05-15

    The major inherent reactivity feedback models for a ceramic fuel used in a conventional light water reactor are Doppler feedback and moderator feedback. The metal fuel has these two reactivity feedback mechanisms previously mentioned. In addition, the metal fuel has two more reactivity feedback models related to the thermal expansion phenomena of the metal fuel. Since the metal fuel has a good capability to expand according to the temperature changes of the core, two more feedback mechanisms exist. These additional two feedback mechanism are important to the inherent safety of metal fuel and can make metal-fueled SFR safer than oxide-fueled SFR. These phenomena have already been applied to safety analysis on design extended condition. In this study, the effect of these characteristics on power control capability was examined through a simple load change operation. The axial expansion mechanism is induced from the change of the fuel temperature according to the change of the power level of PGSFR. When the power increases, the fuel temperatures in the metal fuel will increase and then the reactivity will decrease due to the axial elongation of the metal fuel. To evaluate the expansion effect, 2 cases were simulated with the same scenario by using MMS-LMR code developed at KAERI. The first simulation was to analyze the change of the reactor power according to the change of BOP power without the reactivity feedback model of the axial and radial expansion of the core during the power transient event. That is to say, the core had only two reactivity feedback mechanism of Doppler and coolant temperature.

  18. Research on the effect of wear-ring clearances to the axial and radial force of a centrifugal pump

    Science.gov (United States)

    Zhao, W. G.; Y He, M.; Qi, C. X.; Li, Y. B.

    2013-12-01

    Varying of the wear-ring clearance not only has a distinct effect on the volumetric loss of the centrifugal pump, but also on the performance of the centrifugal pump including the axial and radial forces. Comparing with the experimental studies, numerical simulation methods have some special advantages, such as the low cost, fast and high efficiency, and convenient to get the detailed structure of the internal flow characteristics, so it has been widely used in the fluid machinery study in recent years. In order to study the effect of wear-ring clearance on the force performance of the centrifugal pump, based on the Reynolds Time-Averaged N-S equations and RNG k-ε turbulence model, a centrifugal pump with three variable styles of the wear-rings was simulated: Only the clearance of the front wear-ring was changed, only the clearance of the back wear-ring was changed and both were changed. Comparing with the experiment, numerical results show a good agreement. In the three changing styles of the clearance, the variable of the clearance of front wear-ring has the most influence on the axial force of the centrifugal pump, while has tiny effect on the radial force for all the conditions.

  19. Effects of the symmetry energy slope on the axial oscillations of neutron stars

    Institute of Scientific and Technical Information of China (English)

    Wen De-Hua; Zhou Ying

    2013-01-01

    The impact of symmetry energy slope L on the axial w-mode oscillations is explored,where the range of the constrained slope L of symmetry energy at saturation density is adopted from 25 MeV to 115 MeV while keeping the equation of state (EOS) of symmetric nuclear matter fixed.Based on the range of the symmetry energy slope,a constraint on the frequency and damping time of the wI-mode of the neutron star is given.It is found that there is a perfect linear relation between the frequency and the stellar mass for a fixed slope L,and the softer symmetry energy corresponds to a higher frequency.Moreover,it is confirmed that both the frequencies and damping times have a perfect universal scaling behavior for the EOSs with different symmetry energy slopes at saturation density.

  20. Ligand effects on the structures and magnetic properties of tricyanomethanide-containing copper(II) complexes.

    Science.gov (United States)

    Yuste, Consuelo; Bentama, Abdeslem; Stiriba, Salah-Eddine; Armentano, Donatella; De Munno, Giovanni; Lloret, Francesc; Julve, Miguel

    2007-11-28

    The preparation, crystal structure and magnetic properties of four heteroleptic copper(II) complexes with the tricyanomethanide (tcm(-)) and the heterocyclic nitrogen donors 3,6-bis(2-pyridyl)pyridazine (dppn), 2,5-bis(2-pyridyl)pyrazine (2,5-dpp), 2,3-bis(2-pyridyl)pyrazine (2,3-dpp) and 2,3-bis(2-pyridyl)quinoxaline (2,3-dpq) are reported, {[Cu(2)(dppn)(OH)(tcm)(2)] x tcm}(n) (1), {[Cu(2,5-dpp)(tcm)] x tcm}(n) (2), {[Cu(2)(2,3-dpp)(2)(tcm)(3)(H(2)O)(0.5)] x tcm x 0.5H(2)O}(n) (3) and [Cu(2,3-dpq)(tcm)(2)](n) (4). 1 has a ladder-like structure with single mu-1,5-tcm ligands forming the sides and a bis-bidentate dppn and a single mu-hydroxo providing the rung. Each copper atom in 1 exhibits a distorted square pyramidal CuN(4)O surrounding: the basal plane is built by the hydroxo-oxygen, a nitrile-nitrogen atom from a tcm group and one pyrazine and a pyridyl nitrogen atoms from the dppn whereas the apical position is filled by a nitrile-nitrogen atom from a symmetry-related tcm ligand. The structures of 2-4 consists of zig-zag (2 and 3)/linear (4) chains of copper(II) ions which are bridged by either bis-bidentate 2,5-dpp (2) and 2,3-dpp (3) molecules or single mu-1,5-tcm (4) groups. The copper atoms in 2 and 4 are five coordinated with distorted trigonal bipyramidal (2) and square pyramidal (4) CuN(5) surroundings. The axial positions in 2 are occupied by two pyridyl-nitrogen atoms from two 2,5-dpp ligands whereas the trigonal plane is built by a nitrile-nitrogen from a terminally bound tcm group and two pyrazine nitrogen atoms from two 2,5-dpp molecules. The basal plane in 4 is defined by a pyridyl and a pyrazine nitrogen atoms from the bidentate 2,3-dpq ligand and two nitrile nitrogen atoms from two tcm groups (one terminal and the other bridging) whereas the apical position is filled by a nitrile nitrogen from another tcm ligand. The crystallographically independent copper atoms in 3 [Cu(1) and Cu(2)] exhibit elongated octahedral geometries being defined by four

  1. Proposed Model of Predicting the Reduced Yield Axial Load of Reinforced Concrete Columns Due to Casting Deficiency Effect

    Directory of Open Access Journals (Sweden)

    Achillopoulou Dimitra

    2014-12-01

    Full Text Available The study deals with the investigation of the effect of casting deficiencies- both experimentally and analytically on axial yield load or reinforced concrete columns. It includes 6 specimens of square section (150x150x500 mm of 24.37 MPa nominal concrete strength with 4 longitudinal steel bars of 8 mm (500 MPa nominal strength with confinement ratio ωc=0.15. Through casting procedure the necessary provisions defined by International Standards were not applied strictly in order to create construction deficiencies. These deficiencies are quantified geometrically without the use of expensive and expertise non-destructive methods and their effect on the axial load capacity of the concrete columns is calibrated trough a novel and simplified prediction model extracted by an experimental and analytical investigation that included 6 specimens. It is concluded that: a even with suitable repair, load reduction up to 22% is the outcome of the initial construction damage presence, b the lower dispersion is noted for the section damage index proposed, c extended damage alters the failure mode to brittle accompanied with longitudinal bars buckling, d the proposed model presents more than satisfying results to the load capacity prediction of repaired columns.

  2. Spin crossover and LIESST effect of new iron(II) complexes with imidazole containing ligands

    Energy Technology Data Exchange (ETDEWEB)

    Matsumoto, Naohide; Sato, Tetsuya; Hashimoto, Shingo [Department of Chemistry, Faculty of Science, Kumamoto University, Kurokami 2-39-1, Kumamoto 860-8555 (Japan); Kojima, Masaaki [Department of Chemistry, Faculty of Science, Okayama University, Tsushima-naka 3-1-1, Okayama 700-8530 (Japan); Iijima, Seiichiro, E-mail: naohide@aster.sci.kumamoto-u.ac.j [National Institute of Advanced Industrial Science and Technology, Tsukuba 305-8566 (Japan)

    2009-02-01

    Three spin crossover (SCO) iron(II) complexes with imidazole containing tridentate ligands has been prepared. It was found that the complexes have versatile network structures constructed by hydrogen-bonds and pi-pi stacking, a variety of SCO properties, and LIESST(light induced excited spin state trapping) effects. The structures and magnetic SCO properties of three complexes are reported.

  3. IDENTIFICATION OF SPECIFIC PEPTIDE LIGANDS FOR B-LYMPHOMA CELL AND ITS EFFECT ON TYROSINE PHOSPHORYLATION AND CELL APOPTOSIS

    Institute of Scientific and Technical Information of China (English)

    宋良文; 马宪梅; 崔雪梅; 李扬; 王晓民

    2004-01-01

    Objective To search novel method for diagnosis and therapy of B-lymphoma, specific small molecular peptide ligands against binding site of tumor cells were screened and its effects on signal transduction and cell apoptosis were tested. Methods Specific peptide ligands were screened by binding with site of human B lymphoma cell (OC1LY8) using peptide-bead libraries. The identified peptides were characterized with responsible cells by rebinding test. The role of tyrosine phosphorylation of peptide ligand was tested by Western blot;and its apoptosispromoting role was observed by confocal fluorescent microscope. Results Specific peptide ligand was able to bind specifically to site on cell surface and enter into cytoplasm. Tetrameric peptide ligand was able to strongly trigger signal transduction resulting in tyrosine phosphorylation and cellular apoptosis in OC1LY8 cell line.Conclusion Screened peptide ligand can effectively bind with OC1LY8 cell, stimulate cellular tyrosine phosphorylation and induce cellular apoptosis.

  4. Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces

    DEFF Research Database (Denmark)

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

    2004-01-01

    Periodic density functional calculations are used to illustrate how the combination of strain and ligand effects modify the electronic and surface chemical properties of Ni, Pd, and Pt monolayers supported on other transition metals. Strain and the ligand effects are shown to change the width...

  5. FEA modeling of effect of axial feeding velocity on strain field of rotary swaging process of pure magnesium

    Institute of Scientific and Technical Information of China (English)

    RONG Li; NIE Zuo-ren; ZUO Tie-yong

    2006-01-01

    A coupled thermal-mechanical model of the rotary swaging of pure magnesium was developed using the general finite-element software program MSC/Marc to visualize the effect of axial feeding velocity on the rotary swaging process. The radial displacement occurring in one pulse impact increases in proportion to axial feeding velocity (vax). When the other processing parameters are fixed, the surface roughness of the swaged bar increases with vax and is in parabolic relation with vax. There exists a minimum velocity vax, min below which the decrease of vax will no longer improve the surface roughness. Under the technological conditions of this simulation, when the finial diameter d=6.6 mm, vax, min=1.82 m/min, and when d=7.0 mm, vax, min=1.83 m/min. If Ra=3.2 is required for the end product, then vax, max=6.02 m/min is gotten for d=6.6 mm and vax, max=7.05 m/min for d=7.0mm. The increase of vax has no notable influence on strain distribution along radial direction. The errors between the experimental and simulated height of the spiral spine-like ridges are below 8.0%.

  6. Diffusion air effects on the soot axial distribution concentration in a premixed acetylene/air flame

    Energy Technology Data Exchange (ETDEWEB)

    Fassani, Fabio Luis; Santos, Alex Alisson Bandeira; Goldstein Junior, Leonardo [Universidade Estadual de Campinas, SP (Brazil). Faculdade de Engenharia Mecanica. Dept. de Engenharia Termica e de Fluidos]. E-mails: fassani@fem.unicamp.br; absantos@fem.unicamp.br; leonardo@fem.unicamp.br; Ferrari, Carlos Alberto [Universidade Estadual de Campinas, SP (Brazil). Inst. de Fisica. Dept. de Eletronica Quantica]. E-mail: ferrari@ifi.unicamp.br

    2000-07-01

    Soot particles are produced during the high temperature pyrolysis or combustion of hydrocarbons. The emission of soot from a combustor, or from a flame, is determined by the competition between soot formation and its oxidation. Several factors affect these processes, including the type of fuel, the air-to-fuel ratio, flame temperature, pressure, and flow pattern. In this paper, the influence of the induced air diffusion on the soot axial distribution concentration in a premixed acetylene/air flame was studied. The flame was generated in a vertical axis burner in which the fuel - oxidant mixture flow was surrounded by a nitrogen discharge coming from the annular region between the burner tube and an external concentric tube. The nitrogen flow provided a shield that protected the flame from the diffusion of external air, enabling its control. The burner was mounted on a step-motor driven, vertical translation table. The use of several air-to-fuel ratios made possible to establish the sooting characteristics of this flame, by measuring soot concentration along the flame height with a non-intrusive laser light absorption technique. (author)

  7. The effects of axial length on the fracture and fragmentation of expanding rings

    Directory of Open Access Journals (Sweden)

    Razorenov S.V.

    2012-08-01

    Full Text Available Rings of Ti-6Al-4V with aspect ratios (wall thickness:axial length of 1 : 1, 1 : 2 and 1 : 4 have been expanded to failure at radial strain rates εr ∼ 1 × 104 s−1 using 4340 (EN24T steel and Cu-ETP cylindrical drivers containing a column of RDX. Expansion velocity was measured using VISAR enabling calculation of the stress-strain history of the ring alongside fragment recovery with up to 98% original ring mass recovered. Using the recovered samples average fragment length and mass and final strain have been measured along with analysis of the fracture sites to determine the active failure mechanisms. Perfect rings (aspect ratio 1 : 1 were found to undergo necking before failure, whereas the longer rings failed though ductile tensile cracking at 45∘ to the radius. This data is then compared with finite element analysis results.

  8. Numerical research on the effects of impeller pump-out vanes on axial force in a solid-liquid screw centrifugal pump

    International Nuclear Information System (INIS)

    A commercial CFD code has been used to predict the performance of a screw centrifugal pump with pump-out vanes, especially when changing regularity of impeller axial force based on the solid-liquid two-phase flow. The Unsteady Reynolds Averaged Navier-Stokes (URANS) approach has been applied to solve the unsteady, incompressible, three-dimensional turbulent. The SIMPLEC algorithm, standard wall functions and mix two-phase flow model were applied. The RNG k ε-model was used to account the turbulence effects. By changing the number of impeller pump-out vanes and width, six different screw centrifugal pump numerical simulation projects were given, and each scheme in the different solid volume fraction were calculated respectively. The change rules of axial force, velocity and pressure distribution of flow field were obtained on the different condition and different volume fraction. The results showed that the axial forces values based solid-fluid two-phase greater than based single-phase clear water, but both changing regularity of the axial force were consistent; as same condition, the same solid-phase volume concentration, with the increase of pump-out vanes number or width, the impeller axial force increased as well. Meanwhile the number of the pump-out vanes and the width of pump-out vanes in balancing the impeller axial force, there are the most optimal value

  9. Numerical research on the effects of impeller pump-out vanes on axial force in a solid-liquid screw centrifugal pump

    Science.gov (United States)

    Cheng, X. R.; Li, R. N.; Gao, Y.; Guo, W. L.

    2013-12-01

    A commercial CFD code has been used to predict the performance of a screw centrifugal pump with pump-out vanes, especially when changing regularity of impeller axial force based on the solid-liquid two-phase flow. The Unsteady Reynolds Averaged Navier-Stokes (URANS) approach has been applied to solve the unsteady, incompressible, three-dimensional turbulent. The SIMPLEC algorithm, standard wall functions and mix two-phase flow model were applied. The RNG k ε-model was used to account the turbulence effects. By changing the number of impeller pump-out vanes and width, six different screw centrifugal pump numerical simulation projects were given, and each scheme in the different solid volume fraction were calculated respectively. The change rules of axial force, velocity and pressure distribution of flow field were obtained on the different condition and different volume fraction. The results showed that the axial forces values based solid-fluid two-phase greater than based single-phase clear water, but both changing regularity of the axial force were consistent; as same condition, the same solid-phase volume concentration, with the increase of pump-out vanes number or width, the impeller axial force increased as well. Meanwhile the number of the pump-out vanes and the width of pump-out vanes in balancing the impeller axial force, there are the most optimal value.

  10. Effects of different ligands on epidermal growth factor receptor (EGFR) nuclear translocation.

    Science.gov (United States)

    Faria, Jerusa A Q A; de Andrade, Carolina; Goes, Alfredo M; Rodrigues, Michele A; Gomes, Dawidson A

    2016-09-01

    The epidermal growth factor receptor (EGFR) is activated through binding to specific ligands and generates signals for proliferation, differentiation, migration, and cell survival. Recent data show the role of nuclear EGFR in tumors. Although many EGFR ligands are upregulated in cancers, little is known about their effects on EGFR nuclear translocation. We have compared the effects of six EGFR ligands (EGF, HB-EGF, TGF-α, β-Cellulin, amphiregulin, and epiregulin) on nuclear translocation of EGFR, receptor phosphorylation, migration, and proliferation. Cell fractionation and confocal immunofluorescence detected EGFR in the nucleus after EGF, HB-EGF, TGF-α and β-Cellulin stimulation in a dose-dependent manner. In contrast, amphiregulin and epiregulin did not generate nuclear translocation of EGFR. EGF, HB-EGF, TGF-α and β-Cellulin showed correlations between a higher rate of wound closure and increased phosphorylation of residues in the carboxy-terminus of EGFR, compared to amphiregulin and epiregulin. The data indicate that EGFR is translocated to the nucleus after stimulation with EGF, HB-EGF, TGF-α and β-Cellulin, and that these ligands are related to increased phosphorylation of EGFR tyrosine residues, inducing migration of SkHep-1 cells. PMID:27462018

  11. Thermal effect on the dynamic response of axially functionally graded beam subjected to a moving harmonic load

    Science.gov (United States)

    Wang, Yuewu; Wu, Dafang

    2016-10-01

    Dynamic response of an axially functionally graded (AFG) beam under thermal environment subjected to a moving harmonic load is investigated within the frameworks of classical beam theory (CBT) and Timoshenko beam theory (TBT). The Lagrange method is employed to derive the equations of thermal buckling for AFG beam, and then with the critical buckling temperature as a parameter the Newmark-β method is adopted to evaluate the dynamic response of AFG beam under thermal environments. Admissible functions denoting transverse displacement are expressed in simple algebraic polynomial forms. Temperature-dependency of material constituent is considered. The rule of mixture (Voigt model) and Mori-Tanaka (MT) scheme are used to evaluate the beam's effective material properties. A ceramic-metal AFG beam with immovable boundary condition is considered as numerical illustration to show the thermal effects on the dynamic behaviors of the beam subjected to a moving harmonic load.

  12. Effect of an Electric Field on Transfer Processes in Axially Symmetric Magnetic Traps

    International Nuclear Information System (INIS)

    By solving the kinetic equation in the drift approximation, expressions are derived for the particle flux and energy density across a strong magnetic field in axially symmetric systems of the Levitron or Tokamak type. In addition to the longitudinal accelerating electric field, which is responsible for creating the longitudinal current, account is taken of the presence of a quasistatic electric field directed along the minor radius and resulting from ambipolarity of dispersion. Both the case of very low collision frequencies (lower than the characteristic frequency of the azimuthal motion of the ''blocked'' particles) and that of intermediate and high collision frequencies are considered. It is shown that, if either the thermal velocity of the particles or the ratio of the poloidal magnetic field to the longitudinal magnetic field is fairly large (so that the mean longitudinal velocity of the toroidally ''blocked'' particles is much less than the azimuthal variations of their longitudinal velocity), then allowance for the radial electric field corresponds to allowance in the flux expressions for corrections of the next higher (i.e. fourth) order with respect to the smallness parameter used. In the opposite limiting case, allowance for the radial electric field becomes very important: in the region of very low and very high collision frequencies it leads to a substantial change in the functional dependence of the dispersion and heat conduction coefficients on the plasma and magnetic field parameters, while in the region of intermediate collision frequencies it leads to corrections proportional to the square of the ratio of the Larmor radius in the poloidal magnetic field to the characteristic dimension of the plasma inhomogeneity. In conclusion, the author discusses the question of determining a self-consistent radial electric field within the framework of a theory which takes into account only the lowest order with respect to the Larmor radius. (author)

  13. Kondo effect in organometallic complexes with vibrating ligand shells

    Energy Technology Data Exchange (ETDEWEB)

    Kiselev, M.N. [Institut fuer Theoretische Physik und Astrophysik, Universitaet Wuerzburg, 97074 (Germany)]. E-mail: kiselev@physik.uni-wuerzburg.de; Kikoin, K. [Physics Department, Ben-Gurion University, Beer-Sheva 84105 (Israel); Wegewijs, M.R. [Institut fuer Theoretische Physik-Lehrstuhl A, RWTH Aachen, 52056 Aachen (Germany)

    2007-03-15

    We investigate transport through a mononuclear rare-earth metal-organic shell complex with strong tunnel coupling between the shell and two electrodes. The ground state of this molecule is a singlet while the first excited state is a triplet. We show that modulation of the tunnel barrier due to a molecular distortion which couples to the tunneling induces the Kondo effect, provided the discrete vibrational energy compensates the singlet/triplet gap. We discuss also the possibility of tuning the phonon-induced Kondo tunneling by external magnetic field and the finite bias Kondo anomaly.

  14. Ruthenium Bis-diimine Complexes with a Chelating Thioether Ligand: Delineating 1,10-Phenanthrolinyl and 2,2'-Bipyridyl Ligand Substituent Effects

    Energy Technology Data Exchange (ETDEWEB)

    Al-Rawashdeh, Nathir A. F.; Chatterjee, Sayandev; Krause, Jeanette A.; Connick, William B.

    2014-01-06

    A new series of ruthenium(II) bis-diimine complexes with a chelating thioether donor ligand has been prepared: Ru(diimine)2(dpte)2+ (diimine=1,10-phenanthroline (phen) (1); 5-CH3-phen (2), 5-Cl-phen (3); 5-Br-phen (4); 5-NO2-phen (5); 3,4,7,8-tetramethyl-phen (6); 4,7-diphenyl-phen (7); 5,5'-dimethyl-2,2'-bipyridine (8); 4,4'-di-tert-butyl-2,2'-bipyridine (9)). Crystal structures of 2, 5, 7 and 9 show that the complexes form 2 of the 12 possible conformational/configurational isomers, adopting compact C2-symmetric structures with short intramolecular transannular interactions between the diimine ligands and dpte phenyl groups; crystals of 2 and 5 contain non-statistical distributions of geometric isomers. In keeping with the π-acidity of the dpte, the Ru(III/II) couple, E°'(Ru3+/2+), occurs at relatively high potentials (1.4-1.7 V vs Ag/AgCl), and the lowest spin-allowed MLCT absorption band occurs near 400 nm. Surprisingly, the complexes also exhibit fluid-solution luminescence originating from a lowest MLCT excited state with lifetimes in the 140-750 ns time range; in acetonitrile, compound 8 undergoes photo-induced solvolysis. Variations in the MLCT energies and redox potentials are quantitatively described using a summative Hammett parameter (σT), as well as using Lever's electrochemical parameters (EL). Recommended parameterizations for 2,2'-bipyridyl and 1,10-phenanthrolinyl ligands were derived from analysis of correlations based on 199 measurements of E°'(Ru3+/2+) for 99 homo- and heteroleptic ruthenium(II) tris-diimine complexes. Variations in E°'(Ru3+/2+) due to substituents at the 4- and 4'-positions of bipyridyl ligands and 4- and 7-positions of phenanthrolinyl ligands are significantly more strongly correlated with σp+ than either σm or σp. Substituents at the 5- and 6-positions of phenanthrolinyl ligands are best described by σm and have effects comparable to those of substituents at the 3

  15. Damped gyroscopic effects and axial-flexural-torsional coupling using spinning finite elements for wind-turbine blades characterization

    Science.gov (United States)

    Velazquez, Antonio; Swartz, R. Andrew

    2013-04-01

    Renewable energy sources like wind are important technologies, useful to alleviate for the current fossil-fuel crisis. Capturing wind energy in a more efficient way has resulted in the emergence of more sophisticated designs of wind turbines, particularly Horizontal-Axis Wind Turbines (HAWTs). To promote efficiency, traditional finite element methods have been widely used to characterize the aerodynamics of these types of multi-body systems and improve their design. Given their aeroelastic behavior, tapered-swept blades offer the potential to optimize energy capture and decrease fatigue loads. Nevertheless, modeling special complex geometries requires huge computational efforts necessitating tradeoffs between faster computation times at lower cost, and reliability and numerical accuracy. Indeed, the computational cost and the numerical effort invested, using traditional FE methods, to reproduce dependable aerodynamics of these complex-shape beams are sometimes prohibitive. A condensed Spinning Finite Element (SFE) method scheme is presented in this study aimed to alleviate this issue by means of modeling wind-turbine rotor blades properly with tapered-swept cross-section variations of arbitrary order via Lagrangian equations. Axial-flexural-torsional coupling is carried out on axial deformation, torsion, in-plane bending and out-of-plane bending using super-convergent elements. In this study, special attention is paid for the case of damped yaw effects, expressed within the described skew-symmetric damped gyroscopic matrix. Dynamics of the model are analyzed by achieving modal analysis with complex-number eigen-frequencies. By means of mass, damped gyroscopic, and stiffness (axial-flexural-torsional coupling) matrix condensation (order reduction), numerical analysis is carried out for several prototypes with different tapered, swept, and curved variation intensities, and for a practical range of spinning velocities at different rotation angles. A convergence study

  16. Effects of counterion valency on the damping of phonons propagating along the axial direction of liquid-crystalline DNA

    Science.gov (United States)

    Liu, Yun; Chen, Sow-Hsin; Berti, Debora; Baglioni, Piero; Alatas, Ahmet; Sinn, Harald; Alp, Ercan; Said, Ayman

    2005-12-01

    The phonon propagation and damping along the axial direction of films of aligned 40wt% calf-thymus DNA rods are studied by inelastic x-ray scattering (IXS). The IXS spectra are analyzed with the generalized three effective eigenmode theory, from which we extract the dynamic structure factor S (Q,E) as a function of transferred energy E =ℏω, and the magnitude of the transferred wave vector Q. S (Q,E) of a DNA sample typically consists of three peaks, one central Rayleigh scattering peak, and two symmetric Stokes and anti-Stokes Brillouin side peaks. By analyzing the Brillouin peaks, the phonon excitation energy and damping can be extracted at different Q values from about 4 to 30nm-1. A high-frequency sound speed is obtained from the initial slope of the linear portion of the dispersion relation below Q =4nm-1. The high-frequency sound speed obtained in this Q range is 3100m /s, which is about twice faster than the ultrasound speed of 1800m/s, measured by Brillouin light scattering at Q ˜0.01nm-1 at the similar hydration level. Our observations provide further evidence of the strong coupling between the internal dynamics of a DNA molecule and the dynamics of the solvent. The effect on damping and propagation of phonons along the axial direction of DNA rods due to divalent and trivalent counterions has been studied. It is found that the added multivalent counterions introduce stronger phonon damping. The phonons at the range between ˜12.5 and ˜22.5nm-1 are overdamped by the added counterions according to our model analyses. The intermediate scattering function is extracted and it shows a clear two-step relaxation with the fast relaxation time ranging from 0.1 to 4ps.

  17. Effects of different ligands on luminescence properties of LaF3∶Nd nanoparticles

    Institute of Scientific and Technical Information of China (English)

    GUI Luo; CUI Xiaoxia; WEI Wei; PENG Bo; FAN Dianyuan

    2013-01-01

    A series of neodymium-doped lanthanum fluoride nanoparticles (NPs) were synthesized with hydrothermal method,and the effects of several ligands on the luminescence properties of the NPs were investigated.The X-ray diffraction (XRD) results indicated that the crystal phases of the modified NPs coincided with the standard spectrum.The transmission electron microscopy (TEM) showed that the samples were of similar size,shape and dispersibility.The infrared spectra suggested that the content of-OH groups as quenchers on the NPs surfaces decreased after modification.Compared with NPs modified by branched paraffin ligands,NPs conjugating ring-contained modifiers had less quenching effect and possessed stronger fluorescence intensity and longer fluorescence lifetime.

  18. Investigation of the Shear Flow Effect and Tip Clearance on a Low Speed Axial Flow Compressor Cascade

    Directory of Open Access Journals (Sweden)

    Mahesh Varpe

    2013-01-01

    Full Text Available This paper explores the effect of inlet shear flow on the tip leakage flow in an axial flow compressor cascade. A flow with a high shear rate is generated in the test section of an open circuit cascade wind tunnel by using a combination of screens with a prescribed solidity. It is observed that a stable shear flow of shear rate 1.33 is possible and has a gradual decay rate until 15 times the height of the shear flow generator downstream. The computational results obtained agree well with the available experimental data on the baseline configuration. The detailed numerical analysis shows that the tip clearance improves the blade loading near the tip through the promotion of favorable incidence by the tip leakage flow. The tip clearance shifts the centre of pressure on the blade surface towards the tip. It, however, has no effect on the distribution of end wall loss and deviation angle along the span up to 60% from the hub. In the presence of a shear inflow, the end wall effects are considerable. On the other hand, with a shear inflow, the effects of tip leakage flow are observed to be partly suppressed. The shear flow reduces the tip leakage losses substantially in terms of kinetic energy associated with it.

  19. Effect of ligand on the geometric and electronic structure of Au13 cluster

    Science.gov (United States)

    Shafai, Ghazal; Hong, Sampyo; Rahman, Talat; Bertino, Massimo

    2008-03-01

    We have carried out calculations based on the density functional theory in the projector augmented wave scheme (PAW) and the pseudopotential approach, to examine the effect of the ligand on the geometric and electronic structure of Au13 cluster. We find bare Au13 to form a flat flake, in agreement with previous theoretical calculations. This structure is lower in energy by 2.60 eV in comparison with the well ordered icosahedron geometry. Our results show, however, that the Au13 cluster covered with ligands of phosphine (PH3) forms a stable spherical structure (icosahedron) in agreement with the experiment [1] which is by 0.08 eV lower in energy when compared to the flat-flake complex. If the phosphine is replaced by H, the spherical structure is no longer stable, but it still maintains a 3 dimensional form, signifying the effect of the ligand in stabilization of the structure. We observe a narrow d-band for flat-flake gold atoms in the complex, while in the icosahedron structure the d-band is wider. We also find a stronger overlap between the p orbitals of the P atom with d orbitals of gold atoms in the icosahedron complex. [1] M. F. Bertino et. al. Phys. Chem. B Lett. 110, 21416 (2006)

  20. Effects of Na/K-ATPase and its ligands on bone marrow stromal cell differentiation

    Directory of Open Access Journals (Sweden)

    Moustafa Sayed

    2014-07-01

    Full Text Available Endogenous ligands of Na/K-ATPase have been demonstrated to increase in kidney dysfunction and heart failure. It is also reported that Na/K-ATPase signaling function effects stem cell differentiation. This study evaluated whether Na/K-ATPase activation through its ligands and associated signaling functions affect bone marrow stromal cells (BMSCs, also known as bone marrow-derived mesenchymal stem cells differentiation capacity. BMSCs were isolated from male Sprague–Dawley rats and cultured in minimal essential medium alpha (MEM-α supplemented with 15% Fetal Bovine serum (FBS. The results showed that marinobufagenin (MBG, a specific Na/K-ATPase ligand, potentiated rosiglitazone-induced adipogenesis in these BMSCs. Meanwhile, it attenuated BMSC osteogenesis. Mechanistically, MBG increased CCAAT/enhancer binding protein alpha (C/EBPα protein expression through activation of an extracellular regulated kinase (ERK signaling pathway, which leads to enhanced rosiglitazone-induced adipogenesis. Inhibition of ERK activation by U0126 blocks the effect of MBG on C/EBPα expression and on rosiglitazone-induced adipogenesis. Reciprocally, MBG reduced runt-related transcription factor 2 (RunX2 expression, which resulted in the inhibition of osteogenesis induced by β-glycerophosphate/ascorbic acid. MBG also potentiated rosiglitazone-induced adipogenesis in 3T3-L1 cells and in mouse BMSCs. These results suggest that Na/K-ATPase and its signaling functions are involved in the regulation of BMSCs differentiation.

  1. Surface ligand effects in MEH-PPV/TiO{sub 2} hybrid solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jincheng; Wang, Wengli; Yu, Huangzhong; Wu, Zhonglian; Peng, Junbiao; Cao, Yong [Institute of Polymer Optoelectronic Materials and Devices, Key Laboratory of Special Functional Materials of the Ministry of Education, South China University of Technology, Guangzhou 510640 (China)

    2008-11-15

    TiO{sub 2} nanorods (NRs) were synthesized by hydrolysis of titanium tetraisopropoxide (TTIP) using oleic acid (99%) as surfactant at low temperatures (80-100 C) and are modified with different ligands: oleic acid (OLA), n-octyl-phosphonic acid (OPA) and thiophenol (TP) in order to investigate the effect of surface ligand on the excition dissociation and the charge transport in hybrid MEH-PPV/TiO{sub 2} photovoltaic (PV) cells. The morphology and crystalline form of as-prepared TiO{sub 2} NRs are examined by transmission electron microscopy (TEM), high-resolution TEM (HRTEM), X-ray diffraction (XRD) and Raman spectrometer (RS). The FTIR analysis confirms all the ligands coordinated with the Ti center of TiO{sub 2} NRs. The optical properties of the modified TiO{sub 2} NRs are characterized by UV-vis absorption spectra and photoluminescence (PL) spectra. Thiophenol modified TiO{sub 2} NRs quench the PL of MEH-PPV more effectively than OLA-TiO{sub 2} NRs and OPA-TiO{sub 2} NRs. The power conversion efficiency of hybrid PV cells from thiophenol modified TiO{sub 2} NRs and MEH-PPV is the highest among the investigated TiO{sub 2} NRs. (author)

  2. Chelate effects in sulfate binding by amide/urea-based ligands.

    Science.gov (United States)

    Jia, Chuandong; Wang, Qi-Qiang; Begum, Rowshan Ara; Day, Victor W; Bowman-James, Kristin

    2015-07-01

    The influence of chelate and mini-chelate effects on sulfate binding was explored for six amide-, amide/amine-, urea-, and urea/amine-based ligands. Two of the urea-based hosts were selective for SO4(2-) in water-mixed DMSO-d6 systems. Results indicated that the mini-chelate effect provided by a single urea group with two NH binding sites appears to provide enhanced binding over two amide groups. Furthermore, additional urea binding sites incorporated into the host framework appeared to overcome to some extent competing hydration effects with increasing water content.

  3. Effect of saliva and blood contamination on the bi-axial flexural strength and setting time of two calcium-silicate based cements: Portland cement and biodentine.

    Science.gov (United States)

    Alhodiry, W; Lyons, M F; Chadwick, R G

    2014-03-01

    This study evaluated the effect of contamination with saliva and blood on the bi-axial flexural strength and setting time of pure gray Portland cement and Biodentine (Septodont, Allington, UK). A one-way ANOVA showed that contamination caused no significant difference between the cements in bi-axial flexural strength (P> 0.05). However there was a significant difference in setting time (Pcement taking longer than Biodentine, regardless of the contaminant, and contamination with blood increased the setting time of both materials. Biodentine was similar in strength to Portland cement, but had a shorter setting time for both contaminated and non-contaminated samples.

  4. Biological effects of ruthenium, osmium and copper complexes with tumour inhibiting ligands

    International Nuclear Information System (INIS)

    Many substances active against neoplastic cells lack solubility and bioavailability. Standard therapies using well-known platin analogues, among them cisplatin, can only cure a few types of malignances and have serious side effects. A major problem with many tumours is the occurrence of acquired and/or intrinsic resistance. In this study as an alternative to platinum agents, new complexes of ruthenium, osmium and copper complexes with pronouncedly biologically active ligands (indolobenzazepines, indolochinolines, chinoxalinones, flavones and benzimidazolyl-pyrazolo-pyridines) were under investigation in order to improve the desired destructive impact on cancer cells. Formulation complexes with transition metal centers which are binding to DNA or other biomolecules and biologically active ligands may yield synergistic effects, enhance the solubility of ligands and act against cancer cells in two ways. Modification of these complexes by changing the metal center and different ligands as well as an alteration of substituents were investigated in order to find a stable, well soluble and optimal structure for biomolecule interaction. The cell cycle regulated by cyclin-dependent kinases (Cdks) and their modulators is a major target of cancer therapy. Many ATP antagonists were synthesized, but among them there are only a few that have reached the stage of clinical trials. All complexes investigated here were tested as to their cytotoxic potency with three cancer cell lines (A549, CH1, SW480), some of them with three additional ones (LNCaP, T47D, N87) by an MTT assay. The results of structure-activity relationships of different cell lines were compared. All compounds under investigation showed cytotoxic potency with IC50 values in the micromolar to nanomolar range. Results with respect to selected compounds were then compared as to their influence on the cell cycle which was in most cases rather weak, and as to the induction of apoptosis (Annexin/PI stain), both measured

  5. Interactions of human hemoglobin with charged ligand-functionalized iron oxide nanoparticles and effect of counterions

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Goutam, E-mail: ghoshg@yahoo.com [UGC-DAE Consortium for Scientific Research, Mumbai Centre (India); Panicker, Lata [Bhabha Atomic Research Centre, Solid State Physics Division (India)

    2014-12-15

    Human hemoglobin is an important metalloprotein. It has tetrameric structure with each subunit containing a ‘heme’ group which carries oxygen and carbon dioxide in blood. In this work, we have investigated the interactions of human hemoglobin (Hb) with charged ligand-functionalized iron oxide nanoparticles and the effect of counterions, in aqueous medium. Several techniques like DLS and ζ-potential measurements, UV–vis, fluorescence, and CD spectroscopy have been used to characterize the interaction. The nanoparticle size was measured to be in the range of 20–30 nm. Our results indicated the binding of Hb with both positively as well as negatively charged ligand-functionalized iron oxide nanoparticles in neutral aqueous medium which was driven by the electrostatic and the hydrophobic interactions. The electrostatic binding interaction was not seen in phosphate buffer at pH 7.4. We have also observed that the ‘heme’ groups of Hb remained unaffected on binding with charged nanoparticles, suggesting the utility of the charged ligand-functionalized nanoparticles in biomedical applications.

  6. Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.

    Science.gov (United States)

    Wickstrom, Lauren; Deng, Nanjie; He, Peng; Mentes, Ahmet; Nguyen, Crystal; Gilson, Michael K; Kurtzman, Tom; Gallicchio, Emilio; Levy, Ronald M

    2016-01-01

    Force field accuracy is still one of the "stalemates" in biomolecular modeling. Model systems with high quality experimental data are valuable instruments for the validation and improvement of effective potentials. With respect to protein-ligand binding, organic host-guest complexes have long served as models for both experimental and computational studies because of the abundance of binding affinity data available for such systems. Binding affinity data collected for cyclodextrin (CD) inclusion complexes, a popular model for molecular recognition, is potentially a more reliable resource for tuning energy parameters than hydration free energy measurements. Convergence of binding free energy calculations on CD host-guest systems can also be obtained rapidly, thus offering the opportunity to assess the robustness of these parameters. In this work, we demonstrate how implicit solvent parameters can be developed using binding affinity experimental data and the binding energy distribution analysis method (BEDAM) and validated using the Grid Inhomogeneous Solvation Theory analysis. These new solvation parameters were used to study protein-ligand binding in two drug targets against the HIV-1 virus and improved the agreement between the calculated and the experimental binding affinities. This work illustrates how benchmark sets of high quality experimental binding affinity data and physics-based binding free energy models can be used to evaluate and optimize force fields for protein-ligand systems. Copyright © 2015 John Wiley & Sons, Ltd. PMID:26256816

  7. Study on the Effects of End-bend Cantilevered Stator in a 2-stage Axial Compressor

    Institute of Scientific and Technical Information of China (English)

    Songtao WANG; Xin DU; Zhongqi WANG

    2009-01-01

    Leading edge recambering is applied to the cantilevered stator vanes in a 2-stage compressor in this paper. Dif-ferent curving effects are produced when the end-bend stator vanes are stacked in different ways. Stacking on the leading edge induces a positive curving effect near the casing.When it is stacked on the centre of gravity, a nega-tive curving effect takes place. The numerical investigation shows that the flow field is redistributed when the end-bend stators with leading edge stacking are applied. The variations in the stage matching for the mainstream and near the hub have an impact on the performance of the 2-stage compressor. The isentropic efficiency and the total pressure ratio of the compressor are increased near the design condition. The compressor total pressure ratio is decreased near choke and near stall. The maximum flow rate is reduced and the stall margin is decreased.

  8. Electronic spectra and photophysics of platinum(II) complexes with alpha-diimine ligands - Solid-state effects. I - Monomers and ligand pi dimers

    Science.gov (United States)

    Miskowski, Vincent M.; Houlding, Virginia H.

    1989-01-01

    Two types of emission behavior for Pt(II) complexes containing alpha-diimine ligands have been observed in dilute solution. If the complex also has weak field ligands such as chloride, ligand field (d-d) excited states become the lowest energy excited states. If only strong field ligands are present, a diimine 3(pi-pi/asterisk/) state becomes the lowest. In none of the cases studied did metal-to-ligand charge transfer excited state lie lowest.

  9. Displacement of one Newtonian fluid by another: density effects in axial annular flow

    DEFF Research Database (Denmark)

    Szabo, Peter; Hassager, Ole

    1997-01-01

    The arbitrary Lagrange-Euler (ALE) finite elementtechnique is used to simulate 3D displacement oftwo immiscible Newtonian fluids in vertical annular wells. For equally viscous fluids the effect of distinct fluid densities is investigated in the region of low to intermediate Reynolds numbers. Comp......, the efficiency of the displacement is analysed for various flow situations....

  10. Enthalpy/entropy compensation effects from cavity desolvation underpin broad ligand binding selectivity for rat odorant binding protein 3.

    Science.gov (United States)

    Portman, Katherine L; Long, Jed; Carr, Stephen; Briand, Loïc; Winzor, Donald J; Searle, Mark S; Scott, David J

    2014-04-15

    Evolution has produced proteins with exquisite ligand binding specificity, and manipulating this effect has been the basis for much of modern rational drug design. However, there are general classes of proteins with broader ligand selectivity linked to function, the origin of which is poorly understood. The odorant binding proteins (OBPs) sequester volatile molecules for transportation to the olfactory receptors. Rat OBP3, which we characterize by X-ray crystallography and NMR, binds a homologous series of aliphatic γ-lactones within its aromatic-rich hydrophobic pocket with remarkably little variation in affinity but extensive enthalpy/entropy compensation effects. We show that the binding energetics are modulated by two desolvation processes with quite different thermodynamic signatures. Ligand desolvation follows the classical hydrophobic effect; however, cavity desolvation is consistent with the liberation of "high energy" water molecules back into bulk solvent with a strong, but compensated, enthalpic contribution, which together underpin the origins of broad ligand binding selectivity.

  11. Coordination-induced spin crossover (CISCO) through axial bonding of substituted pyridines to nickel-porphyrins: sigma-donor versus pi-acceptor effects.

    Science.gov (United States)

    Thies, Steffen; Bornholdt, Claudia; Köhler, Felix; Sönnichsen, Frank D; Näther, Christian; Tuczek, Felix; Herges, Rainer

    2010-09-01

    Nickel-porphyrins, with their rigid quadratic planar coordination framework, provide an excellent model to study the coordination-induced spin crossover (CISCO) effect because bonding of one or two axial ligands to the metal center leads to a spin transition from S=0 to S=1. Herein, both equilibrium constants K(1S) and K(2), and for the first time also the corresponding thermodynamic parameters DeltaH(1S), DeltaH(2), DeltaS(1S), and DeltaS(2), are determined for the reaction of a nickel-porphyrin (Ni-tetrakis(pentafluorophenyl)porphyrin) with different 4-substituted pyridines by temperature-dependent NMR spectroscopy. The association constants K(1S) and K(2) are correlated with the basicity of the 4-substituted pyridines (R: OMe>H>CO(2)Et>NO(2)) whereas the DeltaH(1S) values exhibit a completely different order (OMeCO(2)Et>NO(2)). 4-Nitropyridine exhibits the largest binding enthalpy, which, however, is overcompensated by a large negative binding entropy. We attribute the large association enthalpy of nitropyridine with porphyrin to the back donation of electrons from the Ni d(xz) and d(yz) orbitals into the pi orbitals of pyridine, and the negative association entropy to a decrease in vibrational and internal rotation entropy of the more rigid porphyrin-pyridine complex. Back donation for the nitro- and cyanopyridine complexes is also confirmed by IR spectroscopy, and shows a shift of the N-O and C-N vibrations, respectively, to lower wave numbers. X-ray structures of 2:1 complexes with nitro-, cyano-, and dimethylaminopyridine provide further indication of a back donation. A further trend has been observed: the more basic the pyridine the larger is K(1S) relative to K(2). For nitropyridine K(2) is 17 times larger than K(1S) and in the case of methoxypyridine K(2) and K(1S) are almost equal.

  12. Effects of Large Energetic Vortices on Axial-Flow Hydrokinetic Turbines

    Energy Technology Data Exchange (ETDEWEB)

    Gunawan, Budi [ORNL; Neary, Vincent S [ORNL; Hill, Craig [St. Anthony Falls Laboratory, 2 Third Avenue SE, Minneapolis, MN 55414; Chamorro, Leonardo [St. Anthony Falls Laboratory, 2 Third Avenue SE, Minneapolis, MN 55414

    2012-01-01

    Large scale coherent motions around marine and hydrokinetic (MHK) machines can significantly increase the structural loading and affect the overall performance of the machines. Characterization of the approach turbulence and their impact on the instantaneous response of MHK devices is essential for improving their design and performance. This preliminary study investigates the effect of turbulence and dominant energetic coherent structures induced by a vertical cylinder on the structural load and energy production in a model MHK turbine. Results show that the power generated by the turbine is significantly reduced by the presence of the cylinder. This reduction depends on the distance from the cylinder and the level of turbulence around the rotor area.

  13. THERMO-PIEZOELECTRIC EFFECTS ON THE POSTBUCKLING OF AXIALLY-LOADED HYBRID LAMINATED CYLINDRICAL PANELS

    Institute of Scientific and Technical Information of China (English)

    沈惠申

    2004-01-01

    A compressive postbuckling analysis is presented for a laminated cylinderical panel with piezoelectric actuators subjected to the combined action of mechanical, electrical and thermal loads. The temperature field considered is assumed to be a uniform distribution over the panel surface and through the panel thickness and the electric field is assumed to be the transverse component Ez only. The material properties are assumed to be independent of the temperature and the electric field. The governing equations are based on the classicalshell theory with von Ka rman-Donnell-type of kinematic nonlinearity. The nonlinear prebuckling deformations and initial geometric imperfections of the panel are both taken into account. A boundary layer theory of shell buckling, which includes the effects of nonlinearprebuckling deformations, large deflections in the postbuckling range, and initial geometric imperfections of the shell, is extended to the case of hybrid laminated cylindrical panels of finite length. A singular perturbation technique is employed to determine the buckling loads and postbuckling equilibrium paths. The numerical illustrations concern the compressive postbuckling behavior of perfect and imperfect, cross-ply laminated cylindrical thin panels with fully covered or embedded piezoelectric actuators under different sets of thermal and electrical loading conditions. The effects played by temperature rise, applied voltage,stacking sequence, the character of in-plane boundary conditions, as well as initial geometric imperfections are studied.

  14. Study of Sweep and Induced Dihedral Effects in Subsonic Axial Flow Compressor Passages—Part I: Design Considerations—Changes in Incidence, Deflection, and Streamline Curvature

    Directory of Open Access Journals (Sweden)

    P. V. Ramakrishna

    2009-01-01

    Full Text Available This article presents the study of Tip Chordline Sweeping (TCS and Axial Sweeping (AXS of low-speed axial compressor rotor blades against the performance of baseline unswept rotor (UNS for different tip clearance levels. The first part of the paper discusses the changes in design parameters when the blades are swept, while the second part throws light on the effect of sweep on tip leakage flow-related phenomena. 15 domains are studied with 5 sweep configurations (0∘, 20∘ TCS, 30∘ TCS, 20∘ AXS, and 30∘ AXS and for 3 tip clearances (0.0%, 0.7%, and 2.7% of the blade chord. A commercial CFD package is employed for the flow simulations and analysis. Results are well validated with experimental data. Forward sweep reduced the flow incidences. This is true all over the span with axial sweeping while little higher incidences below the mid span are observed with tip chordline sweeping. Sweeping is observed to lessen the flow turning. AXS rotors demonstrated more efficient energy transfer among the rotors. Tip chordline sweep deflected the flow towards the hub while effective positive dihedral induced with axial sweeping resulted in outward deflection of flow streamlines. These deflections are more at lower mass flow rates.

  15. Effects of axial power shapes on CHF locations in a single tube and in rod bundle assemblies

    Energy Technology Data Exchange (ETDEWEB)

    Han, B.; Yang, B.W.; Zhang, H.; Zha, Y.; Zhang, Y. [Xi' an Jiaotong Univ. (China). School of Nuclear Science and Technology

    2016-07-15

    Currently, the prediction of rod bundle CHF is dependent on CHF correlations derived from CHF data. A simple correction factor, such as F-factor, is often used to account for the axial power shape differences based on a simple accumulated energy concept, which has totally no consideration on the impact of true local condition on CHF mechanism. Subsequently, as expected, large uncertainty is often associated with the CHF value and CHF location predictions. For the purpose of obtaining different power shapes effects on CHF, CFD calculated parameter values were used to predict the possible CHF occurrence location. The possible CHF location prediction method proposed in this paper is calculated void fraction, heat transfer coefficient (HTC), liquid temperature distribution and detailed local parameters. And the uniform and non-uniform CHF were analyzed. The prediction of possible CHF locations in a 5 x 5 rod bundle may provide useful information for the design of a full-length CHF test, enhance the accuracy of CHF and CHF location prediction, and reduce the costs of the experimentation.

  16. Experimental investigation about the effect of non-axisymmetric wake impact on a low speed axial compressor

    Science.gov (United States)

    Liu, Jianyong; Lu, Yajun; Li, Zhiping

    2010-05-01

    Non-axisymmetric wake impact experiments were carried out after the best exciting frequency for a low speed axial compressor had been found by axisymmetric wake impact experiments. When the number and circumferential distribution of inlet guide vanes (IGV) are logical the wakes of non-axisymmetric IGVs can exert beneficial unsteady exciting effect on their downstream rotor flow fields and improve the compressor’s performance. In the present paper, four non-axisymmetric wake impact plans were found working better than the axisymmetric wake impact plan. Compared with the base plan, the best non-axisymmetric plan increased the compressor’s peak efficiency, and the total pressure rise by 1.1 and 2%, and enhanced the stall margin by 4.4%. The main reason why non-axisymmetric plans worked better than the axisymmetric plan was explained as the change of the unsteady exciting signal arising from IGV wakes. Besides the high-frequency components, the non-axisymmetric plan generated a beneficial low-frequency square-wave exciting signal and other secondary frequency components. Compared with the axisymmetric plan, multi-frequency exciting wakes arising from the non-axisymmetric plans are easier to get coupling relation with complex vortices such as clearance vortices, passage vortices and shedding vortices.

  17. Effect of anterior chamber depth on the choice of intraocular lens calculation formula in patients with normal axial length

    Directory of Open Access Journals (Sweden)

    Mohammad Miraftab

    2014-01-01

    Full Text Available Purpose: To compare the accuracy of  Sanders-Retzlaff-Kraff II (SRK II and 3 rd and 4 th generation intraocular lens (IOL formulas and to compare the effect of different anterior chamber depths among the IOL formulas in cataract patients with normal axial length (AL; 22.0-24.5 millimeters, mm. Materials and Methods: A retrospective chart review was performed of patients with normal AL who underwent cataract surgery. The SRK II and 3 rd generation IOL formulas (Hoffer Q, SRK T, Holladay 1 were compared to the 4 th generation Haigis formula. For analysis, preoperative anterior chamber depth (ACD was divided into three subgroups: ≤3, 3-3.5, and ≥ 3.5 mm. The mean error (ME and mean absolute error (MAE of each formula was compared for each subgroup against the total. The difference between the ME and MAE of the formulas were compared for each ACD subgroup. P 0.05, all comparisons. Conclusion: The SRK II formula can predict refraction in patients with normal AL and ACD less than 3 mm with less error and is preferred over other formulas. The Haigis formula is the preferred choice in patients with a normal AL and ACD longer than 3.5 mm. The prediction accuracy of Hoffer Q, SRK T, and Holladay 1 is comparable in normal AL.

  18. Effect of axial magnetic field variations on asymmetry-induced transport in a non-neutral plasma trap

    International Nuclear Information System (INIS)

    It has been suggested that magnetically trapped particles play a role in the asymmetry-induced radial transport observed in the Occidental non-neutral plasma trap. This magnetic trapping would occur due to a small increase (β≡δB/B≅0.4%) in magnetic field at the center of our solenoid and would keep low velocity particles confined to the ends of the trap. To test this suggestion, three coils of additional windings have been added to the trap solenoid thus allowing adjustment of the axial field variation δB. The effect of these adjustments on typical radial flux resonances is investigated. Making B as uniform as possible reduces β by a factor of 5.9, but this produces little change in the transport. Varying β over the broader range from -8.5% to 9.5% gives variations of 20%-90% in the magnitude, peak frequency, and width of the flux resonances, but these variations do not match the predictions of a simple model of trapped particle transport based on isotropic particle distributions

  19. Predicting Allosteric Effects from Orthosteric Binding in Hsp90-Ligand Interactions: Implications for Fragment-Based Drug Design

    Science.gov (United States)

    Larsson, Andreas; Nordlund, Paer; Jansson, Anna; Anand, Ganesh S.

    2016-01-01

    A key question in mapping dynamics of protein-ligand interactions is to distinguish changes at binding sites from those associated with long range conformational changes upon binding at distal sites. This assumes a greater challenge when considering the interactions of low affinity ligands (dissociation constants, KD, in the μM range or lower). Amide hydrogen deuterium Exchange mass spectrometry (HDXMS) is a robust method that can provide both structural insights and dynamics information on both high affinity and transient protein-ligand interactions. In this study, an application of HDXMS for probing the dynamics of low affinity ligands to proteins is described using the N-terminal ATPase domain of Hsp90. Comparison of Hsp90 dynamics between high affinity natural inhibitors (KD ~ nM) and fragment compounds reveal that HDXMS is highly sensitive in mapping the interactions of both high and low affinity ligands. HDXMS reports on changes that reflect both orthosteric effects and allosteric changes accompanying binding. Orthosteric sites can be identified by overlaying HDXMS onto structural information of protein-ligand complexes. Regions distal to orthosteric sites indicate long range conformational changes with implications for allostery. HDXMS, thus finds powerful utility as a high throughput method for compound library screening to identify binding sites and describe allostery with important implications for fragment-based ligand discovery (FBLD). PMID:27253209

  20. Predicting Allosteric Effects from Orthosteric Binding in Hsp90-Ligand Interactions: Implications for Fragment-Based Drug Design.

    Directory of Open Access Journals (Sweden)

    Arun Chandramohan

    2016-06-01

    Full Text Available A key question in mapping dynamics of protein-ligand interactions is to distinguish changes at binding sites from those associated with long range conformational changes upon binding at distal sites. This assumes a greater challenge when considering the interactions of low affinity ligands (dissociation constants, KD, in the μM range or lower. Amide hydrogen deuterium Exchange mass spectrometry (HDXMS is a robust method that can provide both structural insights and dynamics information on both high affinity and transient protein-ligand interactions. In this study, an application of HDXMS for probing the dynamics of low affinity ligands to proteins is described using the N-terminal ATPase domain of Hsp90. Comparison of Hsp90 dynamics between high affinity natural inhibitors (KD ~ nM and fragment compounds reveal that HDXMS is highly sensitive in mapping the interactions of both high and low affinity ligands. HDXMS reports on changes that reflect both orthosteric effects and allosteric changes accompanying binding. Orthosteric sites can be identified by overlaying HDXMS onto structural information of protein-ligand complexes. Regions distal to orthosteric sites indicate long range conformational changes with implications for allostery. HDXMS, thus finds powerful utility as a high throughput method for compound library screening to identify binding sites and describe allostery with important implications for fragment-based ligand discovery (FBLD.

  1. Symmetry: modeling the effects of masking noise, axial cueing and salience.

    Science.gov (United States)

    Chen, Chien-Chung; Tyler, Christopher W

    2010-04-06

    Symmetry detection is an interesting probe of pattern processing because it requires the matching of novel patterns without the benefit of prior recognition. However, there is evidence that prior knowledge of the axis location plays an important role in symmetry detection. We investigated how the prior information about the symmetry axis affects symmetry detection under noise-masking conditions. The target stimuli were random-dot displays structured to be symmetric about vertical, horizontal, or diagonal axes and viewed through eight apertures (1.2 degrees diameter) evenly distributed around a 6 degrees diameter circle. The information about axis orientation was manipulated by (1) cueing of axis orientation before the trial and (2) varying axis salience by including or excluding the axis region within the noise apertures. The percentage of correct detection of the symmetry was measured at for a range of both target and masking noise densities. The threshold vs. noise density function was flat at low noise density and increased with a slope of 0.75-0.8 beyond a critical density. Axis cueing reduced the target threshold 2-4 fold at all noise densities while axis salience had an effect only at high noise density. Our results are inconsistent with an ideal observer or signal-to-noise account of symmetry detection but can be explained by a multiple-channel model is which the response in each channel is the ratio between the nonlinear transform of the responses of sets of early symmetry detectors and the sum of external and intrinsic sources of noise.

  2. Effects of coumestrol on lipid and glucose metabolism as a farnesoid X receptor ligand

    International Nuclear Information System (INIS)

    In the course of an effort to identify novel agonists of the farnesoid X receptor (FXR), coumestrol was determined to be one such ligand. Reporter and in vitro coactivator interaction assays revealed that coumestrol bound and activated FXR. Treatment of Hep G2 cells with coumestrol stimulated the expression of FXR target genes, thereby regulating the expression of target genes of the liver X receptor and hepatocyte nuclear factor-4α. Through these actions, coumestrol is expected to exert beneficial effects on lipid and glucose metabolism

  3. Antianxiety and antidepressant-like effects of AC-5216, a novel mitochondrial benzodiazepine receptor ligand

    OpenAIRE

    Kita, Atsuko; Kohayakawa, Hitoshi; Kinoshita, Tomoko; Ochi, Yoshiaki; Nakamichi, Keiko; Kurumiya, Satoshi; Furukawa, Kiyoshi; Oka, Makoto

    2004-01-01

    We investigated the ability of N-benzyl-N-ethyl-2-(7,8-dihydro-7-methyl-8-oxo-2-phenyl-9H-purin-9-yl)acetamide (AC-5216), a novel mitochondrial benzodiazepine receptor (MBR) ligand, to produce anti-anxiety and antidepressant-like effects in various animal models.AC-5216 showed high affinity for MBRs prepared from rat whole brain (Ki 0.297 nM), rat glioma cells (IC50 3.04 nM) and human glioma cells (IC50 2.73 nM), but only negligible affinity for the other main receptors including central benz...

  4. Effect of peripheral benzodiazepine receptor ligands on lipopolysaccharide-induced tumor necrosis factor activity in thioglycolate-treated mice.

    OpenAIRE

    Matsumoto, T.; Ogata, M.; Koga, K.; Shigematsu, A

    1994-01-01

    To investigate the effect of peripheral and central benzodiazepine receptor ligands on lipopolysaccharide (LPS)-induced tumor necrosis factor (TNF) activity in mouse macrophages, three types of ligands, 4'-chlorodiazepam (pure peripheral), midazolam (mixed), and clonazepam (pure central), were compared. Midazolam and 4'-chlorodiazepam significantly suppressed LPS (1-microgram/ml)-induced TNF activity in thioglycolate-elicited mouse macrophages. In every concentration examined (0.001 to 100 mi...

  5. Therapeutic and Adverse Effects of a Non-Steroidal Glucocorticoid Receptor Ligand in a Mouse Model of Multiple Sclerosis

    OpenAIRE

    Simone Wüst; Denise Tischner; Michael John; Tuckermann, Jan P; Christiane Menzfeld; Uwe-Karsten Hanisch; Jens van den Brandt; Fred Lühder; Reichardt, Holger M.

    2009-01-01

    BACKGROUND: Dissociating glucocorticoid receptor (GR) ligands hold great promise for treating inflammatory disorders since it is assumed that they exert beneficial activities mediated by transrepression but avoid adverse effects of GR action requiring transactivation. Here we challenged this paradigm by investigating 2-(4-acetoxyphenyl)-2-chloro-N-methyl-ethylammonium chloride (CpdA), a dissociating non-steroidal GR ligand, in the context of experimental autoimmune encephalomyelitis (EAE), an...

  6. Effect of ionic strength on ligand exchange kinetics between a mononuclear ferric citrate complex and siderophore desferrioxamine B

    Science.gov (United States)

    Ito, Hiroaki; Fujii, Manabu; Masago, Yoshifumi; Waite, T. David; Omura, Tatsuo

    2015-04-01

    The effect of ionic strength (I) on the ligand exchange reaction between a mononuclear ferric citrate complex and the siderophore, desferrioxamine B (DFB), was examined in the NaCl concentration range of 0.01-0.5 M, particularly focusing on the kinetics and mechanism of ligand exchange under environmentally relevant conditions. Overall ligand exchange rate constants were determined by spectrophotometrically measuring the time course of ferrioxamine B formation at a water temperature of 25 °C, pH 8.0, and citrate/Fe molar ratios of 500-5000. The overall ligand exchange rate decreased by 2-11-fold (depending on the citrate/Fe molar ratios) as I increased from approximately 0.01 to 0.5 M. In particular, a relatively large decrease was observed at lower I (dissociation of citrate from the parent complexes) dominates in ferrioxamine formation under the experimental conditions used. The model also predicts that the higher rate of ligand exchange at lower I is associated with the decrease in the ferric dicitrate complex stability because of the relatively high electrical repulsion between ferric monocitrate and free citrate at lower I (note that the reactivity of ferric dicitrate with DFB is smaller than that for the monocitrate complex). Overall, the findings of this study contribute to the understanding of the potential effect of I on ligand exchange kinetics in natural waters and provide fundamental knowledge on iron transformation and bioavailability.

  7. Effect of compressive force on unbinding specific protein-ligand complexes with force spectroscopy.

    Science.gov (United States)

    Bowers, Carleen M; Carlson, David A; Rivera, Monica; Clark, Robert L; Toone, Eric J

    2013-05-01

    Atomic force microscopy (AFM) is used extensively for the investigation of noncovalent molecular association. Although the technique is used to derive various types of information, in almost all instances the frequency of complex formation, the magnitude of rupture forces, and the shape of the force-distance curve are used to determine the behavior of the system. We have used AFM to consider the effect of contact force on the unbinding profiles of lactose-galectin-3, as well as the control pairs lactose-KDPG aldolase, and mannose-galectin-3, where the interacting species show negligible solution-phase affinity. Increased contact forces (>250 pN) resulted in increased probabilitites of binding and decreased blocking efficiencies for the cognate ligand-receptor pair lactose-G3. Increased contact force applied to two control systems with no known affinity, mannose-G3 and lactose-KDPG aldolase, resulted in nonspecific ruptures that were indistinguishable from those of specific lactose-G3 interactions. These results demonstrate that careful experimental design is vital to the production of interpretable data, and suggest that contact force minimization is an effective technique for probing the unbinding forces and rupture lengths of only specific ligand-receptor interactions. PMID:23537272

  8. Origin of axial current in scyllac

    International Nuclear Information System (INIS)

    The origin of the axial current observed in Scyllac (a high beta stellarator experiment) is discussed. A shaped coil and/or helical winding produce rotational transform which links magnetic lines of force to the plasma column and the axial current is induced electromagnetically. This phenomenon is inherent in a pulsed high-beta stellarator. The rotational transform produced by the induced axial current is much smaller than that associated with the l = 1, 0 equilibrium fields. The effect of the axial current on the equilibrium and stability of the plasma column is thus small. It is also shown that the magnetic field shear near a plasma surface is very strong

  9. Strong non-linear effects in the chiroptical properties of the ligand-exchanged Au38 and Au40 clusters

    Science.gov (United States)

    Knoppe, Stefan; Dass, Amala; Bürgi, Thomas

    2012-06-01

    Ligand exchange reactions on size-selected Au38(2-PET)24 and Au40(2-PET)24 clusters (2-PET: 2-phenylethylthiol) with mono- and bi-dentate chiral thiols were performed. The reactions were monitored with MALDI mass spectrometry and the arising chiroptical properties were compared to the number of incorporated chiral ligands. Only a small fraction of chiral ligands is needed to induce significant optical activity to the clusters. The use of bidentate 1,1'-binaphthyl-2,2'-dithiol (BINAS) leads to slow exchange, but the optical activity measured is strong. Moreover, a non-linear behaviour between optical activity and the number of chiral ligands is found in the BINAS case for both Au38 and Au40, which may indicate different exchange rates of enantiopure BINAS with the enantiomers of inherently chiral (but racemic) clusters. This is ascribed to effects arising from the bidentate nature of BINAS. In contrast, the use of monodentate camphor-10-thiol (CamSH) leads to comparably fast exchange on both clusters. The arising optical activity is weak. This is the first study where chiroptical effects are directly correlated with the composition of the ligand shell.Ligand exchange reactions on size-selected Au38(2-PET)24 and Au40(2-PET)24 clusters (2-PET: 2-phenylethylthiol) with mono- and bi-dentate chiral thiols were performed. The reactions were monitored with MALDI mass spectrometry and the arising chiroptical properties were compared to the number of incorporated chiral ligands. Only a small fraction of chiral ligands is needed to induce significant optical activity to the clusters. The use of bidentate 1,1'-binaphthyl-2,2'-dithiol (BINAS) leads to slow exchange, but the optical activity measured is strong. Moreover, a non-linear behaviour between optical activity and the number of chiral ligands is found in the BINAS case for both Au38 and Au40, which may indicate different exchange rates of enantiopure BINAS with the enantiomers of inherently chiral (but racemic) clusters

  10. Lattice pulling effect and strain relaxation in axial (In,Ga)N/GaN nanowire heterostructures grown on GaN-buffered Si(111) substrate

    Energy Technology Data Exchange (ETDEWEB)

    Kong, X.; Trampert, A. [Paul-Drude-Institut fuer Festkoerperelektronik, Hausvogteiplatz 5-7, 10117, Berlin (Germany); Albert, S.; Bengoechea-Encabo, A.; Sanchez-Garcia, M.A.; Calleja, E. [Dpto. Ingenieria Electronica, ETSI Telecomunicacion, Universidad Politecnica, Ciudad Universitaria, 28040, Madrid (Spain)

    2015-04-01

    Transmission electron microscopy and spatially resolved electron energy-loss spectroscopy have been applied to investigate the indium distribution and the interface morphology in axial (In,Ga)N/GaN nanowire heterostructures. The ordered axial (In,Ga)N/GaN nanowire heterostructures with an indium concentration up to 80% are grown by molecular beam epitaxy on GaN-buffered Si(111) substrates. We observed a pronounced lattice pulling effect in all the nanowire samples given in a broad transition region at the interface. The lattice pulling effect becomes smaller and the (In,Ga)N/GaN interface width is reduced as the indium concentration is increased in the (In,Ga)N section. The result can be interpreted in terms of the increased plastic strain relaxation via the generation of the misfit dislocations at the interface. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. The effect of axial and transverse loading on the transport properties of ITER Nb3Sn strands

    International Nuclear Information System (INIS)

    The differences in thermal contraction of the composite materials in a cable in conduit conductor (CICC) for the International Thermonuclear Experimental Reactor (ITER), in combination with electromagnetic charging, cause axial, transverse contact and bending strains in the Nb3Sn filaments. These local loads cause distributed strain alterations, reducing the superconducting transport properties. The sensitivity of ITER strands to different strain loads is experimentally explored with dedicated probes. The starting point of the characterization is measurement of the critical current under axial compressive and tensile strain, determining the strain sensitivity and the irreversibility limit corresponding to the initiation of cracks in the Nb3Sn filaments for axial strain. The influence of spatial periodic bending and contact load is evaluated by using a wavelength of 5 mm. The strand axial tensile stress–strain characteristic is measured for comparison of the axial stiffness of the strands. Cyclic loading is applied for transverse loads following the evolution of the critical current, n-value and deformation. This involves a component representing a permanent (plastic) change and as well as a factor revealing reversible (elastic) behavior as a function of the applied load. The experimental results enable discrimination in performance reduction per specific load type and per strand type, which is in general different for each manufacturer involved. Metallographic filament fracture studies are compared to electromagnetic and mechanical load test results. A detailed multifilament strand model is applied to analyze the quantitative impact of strain sensitivity, intrastrand resistances and filament crack density on the performance reduction of strands and full-size ITER CICCs. Although a full-size conductor test is used for qualification of a strand manufacturer, the results presented here are part of the ITER strand verification program. In this paper, we present an

  12. Effect of adrenergic receptor ligands on metaiodobenzylguanidine uptake and storage in neuroblastoma cells

    Energy Technology Data Exchange (ETDEWEB)

    Babich, J.W. [Division of Nuclear Medicine, Department of Radiology, Massachusetts General Hospital, Boston, Massachusetts (United States)]|[Department of Radiology, Harvard Medical School, Boston, Massachusetts (United States); Graham, W. [Division of Nuclear Medicine, Department of Radiology, Massachusetts General Hospital, Boston, Massachusetts (United States); Fischman, A.J. [Division of Nuclear Medicine, Department of Radiology, Massachusetts General Hospital, Boston, Massachusetts (United States)]|[Department of Radiology, Harvard Medical School, Boston, Massachusetts (United States)

    1997-05-01

    The effects of adrenergic receptor ligands on uptake and storage of the radiopharmaceutical [{sup 125}I]metaiodobenzylguanidine (MIBG) were studied in the human neuroblastoma cell line SK-N-SH. For uptake studies, cells were with varying concentrations of {alpha}-agonist (clonidine, methoxamine, and xylazine), {alpha}-antagonist (phentolamine, tolazoline, phenoxybenzamine, yohimbine, and prazosin), {beta}-antagonist (propranolol, atenolol), {beta}-agonist (isoprenaline and salbutamol), mixed {alpha}/{beta} antagonist (labetalol), or the neuronal blocking agent guanethidine, prior to the addition of [{sup 125}I]MIBG (0.1 {mu}M). The incubation was continued for 2 h and specific cell-associated radioactivity was measured. For the storage studies, cells were incubated with [{sup 125}I]MIBG for 2 h, followed by replacement with fresh medium with or without drug (MIBG, clonidine, or yohimbine). Cell-associated radioactivity was measured at various times over the next 20 h. Propanolol reduced [{sup 125}I]MIBG uptake by approximately 30% (P<0.01) at all concentrations tested, most likely due to nonspecific membrane changes. In conclusion, the results of this study establish that selected adrenergic ligands can significantly influence the pattern of uptake and storage of MIBG in cultured neuroblastoma cells, most likely through inhibition of uptake or through noncompetitive inhibition. The potential inplications of these findings justify further study. (orig./VHE). With 4 figs., 1 tab.

  13. Effect of fluorescently labeling protein probes on kinetics of protein-ligand reactions.

    Science.gov (United States)

    Sun, Y S; Landry, J P; Fei, Y Y; Zhu, X D; Luo, J T; Wang, X B; Lam, K S

    2008-12-01

    We studied the effect of fluorescently labeling proteins on protein-ligand reactions. Unlabeled ligands (streptavidin-binding peptides and rabbit immunoglobulin G (IgG) as antigen targets) are immobilized on epoxy-functionalized glass slides. Unlabeled and Cy3-labeled protein probes from the same batch (streptavidin and goat antibodies) subsequently react with the surface-immobilized targets. By monitoring in situ the surface mass density change using an oblique-incidence reflectivity difference scanning microscope (a label-free detector), we measured k(on) and k(off) for streptavidin-peptide reactions and antibody-antigen reaction. We found that (1) equilibrium dissociation constants, defined as K(D) = k(off)/k(on), for streptavidin-peptide reactions increases by a factor of 3-4 when the solution-phase streptavidin is labeled with Cy3 dye and (2) K(D) for reactions of solution-phase goat anti-rabbit antibodies with rabbit IgG targets also change significantly when the goat antibodies are labeled with Cy3 dye. PMID:18991423

  14. Metal-ligand cooperation.

    Science.gov (United States)

    Khusnutdinova, Julia R; Milstein, David

    2015-10-12

    Metal-ligand cooperation (MLC) has become an important concept in catalysis by transition metal complexes both in synthetic and biological systems. MLC implies that both the metal and the ligand are directly involved in bond activation processes, by contrast to "classical" transition metal catalysis where the ligand (e.g. phosphine) acts as a spectator, while all key transformations occur at the metal center. In this Review, we will discuss examples of MLC in which 1) both the metal and the ligand are chemically modified during bond activation and 2) bond activation results in immediate changes in the 1st coordination sphere involving the cooperating ligand, even if the reactive center at the ligand is not directly bound to the metal (e.g. via tautomerization). The role of MLC in enabling effective catalysis as well as in catalyst deactivation reactions will be discussed. PMID:26436516

  15. The Effect of Precursor Ligands and Oxidation State in the Synthesis of Bimetallic Nano-Alloys

    KAUST Repository

    LaGrow, Alec P.

    2015-05-12

    The characteristics of bimetallic nanomaterials are dictated by their size, shape and elemental distribution. Solution synthesis is widely utilized to form nanomaterials, such as nanoparticles, with controlled size and shape. However, the effects of variables on the characteristics of bimetallic nanomaterials are not completely understood. In this study, we used a continuous-flow synthetic strategy to explore the effects of the ligands and the oxidation state of a metal precursor in a shape-controlled synthesis on the final shape of the nanomaterials and the elemental distribution within the alloy. We demonstrate that this strategy can tune the size of monodisperse PtM (M=Ni or Cu) alloy nanocrystals ranging from 3 to 16 nm with an octahedral shape using acetylacetonate or halide precursors of Pt(II), Pt(IV) and Ni or Cu (II). The nanoparticles formed from halide precursors showed an enrichment of platinum on their surfaces, and the bromides could oxidatively etch the nanoparticles during synthesis with the O2/Br- pair. The two nanocrystal precursors can be uti-lized independently and can control the size with a trend of Pt(acac)2effect of the ligand shell of a precursor during the synthesis of alloy nanoparticles as well as to control, in a scalable manner, the nanomaterial size and surface chemistry.

  16. Structures and redox reactivities of copper complexes of (2-pyridyl)alkylamine ligands. Effects of the alkyl linker chain length.

    Science.gov (United States)

    Osako, Takao; Ueno, Yoshiki; Tachi, Yoshimitsu; Itoh, Shinobu

    2003-12-01

    Ligand effects on the structures and redox reactivities of copper complexes have been examined using (2-pyridyl)alkylamine derivatives as the supporting ligands, where particular attention has been focused on the effects of the alkyl linker chain length connecting the tertiary amine nitrogen atom and the pyridine nucleus: N[bond]CH(2)[bond]Py (Pym) vs N[bond]CH(2)CH(2)[bond]Py (Pye). X-ray crystallographic analysis of the copper(I) complex of tridentate ligand (Phe)L(Pym2) [N,N-di(2-pyridylmethyl)-2-phenylethylamine] (complex 1) has demonstrated that it possesses a trigonal pyramidal geometry in which a d[bond]pi interaction with an eta(1)-binding mode exists between the metal ion and one of the ortho carbons of the phenyl ring of the ligand side arm (phenethyl). The result shows sharp contrast to the d[bond]pi interaction with an eta(2)-binding mode existing in the copper(I) complex of (Phe)L(Pye2) [N,N-di[2-(2-pyridyl)ethyl]-2-phenethylamine] (complex 2). Such a d-pi interaction has been shown to affect the stability of the copper(I) complex in CH(2)Cl(2). Oxygenation of copper(I) complex 1 supported by (Phe)L(Pym2) produces a bis(mu-oxo)dicopper(III) complex, also being in sharp contrast to the case of the copper(I) complex 2 with ligand (Phe)L(Pye2), which preferentially affords a (micro-eta(2):eta(2)-peroxo)dicopper(II) complex in the reaction with O(2). Such an effect of the alkyl linker chain length of the metal binding site has also been found to operate in the RSSR (disulfide)/2RS(-) (thiolate) redox system. Namely, ligand (S2,R)L(Pym1) (di[2-[(alkyl)(2-pyridinylmethyl)amino]ethyl] disulfide) with the methylene linker group (Pym) induced the reductive disulfide bond cleavage in the reaction with copper(I) ion to give a bis(micro-thiolato)dicopper(II) complex, while the ligand with the ethylene linker group (Pye), (S2,Bn)L(Pye1) (di[2-[(benzyl)(2-(2-pyridinyl)ethyl)amino]ethyl] disulfide), gave a disulfide-dicopper(I) complex. These ligand effects in the Cu

  17. Effect of biquadratic exchange on the axial Heisenberg model: Application to the magnetic phase transitions in UNi2Si2

    International Nuclear Information System (INIS)

    The influence of biquadratic exchange on the Heisenberg model with strong axial anisotropy is examined for the case of spins on a body-centered tetragonal lattice with competing bilinear exchange interactions along the c axis. Contrary to the usual axial next-nearest-neighbor Ising model with third-neighbor exchange also included, a low-temperature spin-wave calculation reveals that biquadratic exchange can stabilize the sequence of phases period 3→period 2. Mean-field analysis, with support from Monte Carlo simulations, suggests a higher-temperature transition to an incommensurate state. This sequence of phase transitions has recently been observed in UNi2Si2. The importance of fluctuations is emphasized

  18. Effects of the nuclear symmetry energy on gravitational waves from the axial W-modes of isolated neutron stars

    International Nuclear Information System (INIS)

    The frequencies and damping times of the axial w-mode oscillations of neutron stars are investigated using a nuclear equation of state (EOS) partially constrained by the available terrestrial laboratory data. It is found that the nuclear symmetry energy Esym(ρ), especially its high density behavior, plays an important role in determining both the eigen-frequencies and the damping times of these oscillations. (author)

  19. Computational fluid dynamics simulations of blade damage effect on the performance of a transonic axial compressor near stall

    OpenAIRE

    Li, Y.; Sayma, A. I.

    2014-01-01

    Gas turbine axial compressor blades may encounter damage during service for various reasons such as damage by debris from casing or foreign objects impacting the blades, typically near the rotor’s tip. This may lead to deterioration of performance and reduction in the surge margin. The damage breaks the cyclic symmetry of the rotor assembly; thus, computational fluid dynamics simulations have to be performed using full annulus compressor assembly. Moreover, downstream boundary conditions are ...

  20. The Effect of the Electron-Beam Parameter Spread on Microwave Generation in a Three-Cavity Axial Vircator

    Science.gov (United States)

    Gurnevich, Evgeny; Molchanov, Pavel

    2015-04-01

    The behavior of the generation efficiency and radiation spectrum of a three-cavity axial vircator versus the radius of the injected electron beam, its impedance and energy homogeneity is studied. This paper establishes that for each geometry of a three-cavity resonator, there exist the optimal (maximizing the generation efficiency) values of these parameters and determines the range within which they may vary without losing the efficiency of generation.

  1. The effect of the electron-beam parameter spread on microwave generation in a three-cavity axial vircator

    OpenAIRE

    Gurnevich, E. A.; Molchanov, P. V.

    2014-01-01

    The behavior of the generation efficiency and radiation spectrum of a three-cavity axial vircator versus the radius of the injected electron beam, its impedance and energy homogeneity is studied. This paper establishes that for each geometry of a three-cavity resonator, there exist the optimal (maximizing the generation efficiency) values of these parameters and determines the range within which they may vary without losing the efficiency of generation.

  2. Steric and electronic effects of 1,3-disubstituted cyclopentadienyl ligands on metallocene derivatives of Cerium, Titanium, Manganese, and Iron

    Energy Technology Data Exchange (ETDEWEB)

    Sofield, C.D.

    2000-05-19

    Sterically demanding 1,3-disubstituted cyclopentadienyl ligands were used to modify the physical properties of the corresponding metallocenes. Sterically demanding ligands provided kinetic stabilization for trivalent cerium compounds. Tris(di-t-butylcyclopentadienyl)cerium was prepared and anion competition between halides and cyclopentadienyl groups which had complicated synthesis of the tris(cyclopentadienyl)compound was qualitatively examined. Bis(di-t-butylcyclopentadienyl)cerium methyl was prepared and its rate of decomposition, by ligand redistribution, to tris(di-t-butylcyclopentadienyl)cerium was shown to be slower than the corresponding rate for less sterically demanding ligands. Asymmetrically substituted ligands provided a symmetry label for examination of chemical exchange processes. Tris[trimethylsilyl(t-butyl)cyclopentadienyl]cerium was prepared and the rate of interconversion between the C1 and C3 isomers was examined. The enthalpy difference between the two distereomers is 7.0 kJ/mol. The sterically demanding cyclopentadienyl ligands ansa-di-t-butylcyclopentadiene (Me2Si[(Me3C)2C5H3]2), ansa-bis(trimethylsilyl)cyclopentadiene (Me2Si[(Me3Si)2C5H3]2) and tetra-t-butylfulvalene and metallocene derivatives of the ligands were prepared and their structures were examined by single crystal X-ray crystallography. The effect that substituents on the cyclopentadienyl ring have on the pi-electron system of the ligand was examined through interaction between ligand and metal orbitals. A series of 1,3-disubstituted manganocenes was prepared and their electronic states were determined by solid-state magnetic susceptibility, electron paramagnetic resonance, X-ray crystallography, and variable temperature UV-vis spectroscopy. Spin-equilibria in [(Me3C)2C5H3]2Mn and [(Me3C)(Me3Si)C5H3]2Mn were examined and indicate an enthalpy difference of 15 kJ/mol between the high-spin and low-spin forms. Cyclopentadienyl groups resistant to intramolecular oxidative addition

  3. Renormalization of myoglobin-ligand binding energetics by quantum many-body effects

    CERN Document Server

    Weber, Cedric; O'Regan, David D; Payne, Mike C

    2014-01-01

    We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, namely a linear-scaling density functional theory (DFT) approach wherein the treatment of localized iron 3d electrons is further refined using dynamical mean-field theory (DMFT). This combination of methods explicitly accounts for dynamical and multi-reference quantum physics, such as valence and spin fluctuations, of the 3d electrons, whilst treating a significant proportion of the protein (more than 1000 atoms) with density functional theory. The computed electronic structure of the myoglobin complexes and the nature of the Fe-O2 bonding are validated against experimental spectroscopic observables. We elucidate and solve a long standing problem related to the quantum-mechanical description of the respiration process, namely that DFT calculations predict a st...

  4. Inorganic-ligand exchanging time effect in PbS quantum dot solar cell

    Science.gov (United States)

    Kim, Byung-Sung; Hong, John; Hou, Bo; Cho, Yuljae; Sohn, Jung Inn; Cha, SeungNam; Kim, Jong Min

    2016-08-01

    We investigate time-dependent inorganic ligand exchanging effect and photovoltaic performance of lead sulfide (PbS) nanocrystal films. With optimal processing time, volume shrinkage induced by residual oleic acid of the PbS colloidal quantum dot (CQD) was minimized and a crack-free film was obtained with improved flatness. Furthermore, sufficient surface passivation significantly increased the packing density by replacing from long oleic acid to a short iodide molecule. It thus facilities exciton dissociation via enhanced charge carrier transport in PbS CQD films, resulting in the improved power conversion efficiency from 3.39% to 6.62%. We also found that excess iodine ions on the PbS surface rather hinder high photovoltaic performance of the CQD solar cell.

  5. The effect of ligand-based tautomer and protomer prediction on structure-based virtual screening.

    Science.gov (United States)

    Kalliokoski, Tuomo; Salo, Heikki S; Lahtela-Kakkonen, Maija; Poso, Antti

    2009-12-01

    As tautomerism and ionization may significantly change the interaction possibilities between a ligand and a target protein, these phenomena could have an effect on structure-based virtual screening. Tautomeric- and protonation-state enumeration ensures that the state with optimal interaction possibilities is included in the screening process, as the predicted state may not always be the optimal binder. However, there is very little information published if tautomer and protomer enumeration actually improves the enrichment of active molecules compared to the alternative of using a predicted form of each molecule. In this study, a retrospective virtual screening was performed using AutoDock on 19 drug targets with a publicly available data set. It is proposed that tautomer and protomer prediction can significantly save computing resources and can yield similar results to enumeration. PMID:19928753

  6. Effects of rotating stall and surge on the first rotor blade row in a six stage industrial axial flow compressor

    Energy Technology Data Exchange (ETDEWEB)

    Eisenberg, B.; Thomas, P.; Turanskyj, L.

    1995-12-31

    A six stage speed controlled research compressor representing the front section of an industrial axial flow compressor was fitted with a new wide chord controlled-diffusion-airfoil-bladed 1st stage rotor blade row. In order to check mechanical behaviour of this blade type when effected by rotating stall and surge the first stage blading was equipped with strain gauges. As the presence of rotating-stall changes also frequency spectrum of shaft vibration the output signals of three different types of transducers - i.e. strain gauge, dynamic wall pressure and shaft vibration - are compared. Rotating stall was detected by fast fourier transform (FFT) analysis of the pressure transducer`s output signal. In some cases a change of shaft vibration signals was observed. The compressor has a relatively small area of rotating stall which is located below 50% speed. Strain gauge measurements show a comapratively low stress level induced by rotating stall and surge in the first rotor blade row. Results of measurements taken during transient start-up and shut-down with different throttle valve positions behind the compressor are presented as well. (orig.) [Deutsch] Ein 6-stufiger drehzahlgeregelter Versuchskompressor, der dem vorderen Teil eines Industrie-Axialkompressors entspricht, wurde in der 1. Laufschaufelreihe mit einer neuen Breitschaufel mit `Controlled-diffusion`-Profilen versehen. Zur Ueberpruefung des mechanischen Verhaltens dieser neuen Beschaufelung im Kennfeld - insbesondere bei Auftreten von `Rotating-Stall` - wurden auf die Laufschaufeln Dehnungsmessstreifen appliziert. Da das Autreten von `Rotating-Stall` auch das Frequenzspektrum der Wellenschwingungen beeinflusst, wurden die Signale dreier verschiedener Aufnehmertypen - Dehnungsmessstreifen, dynamischer Wanddruck und Wellenschwingungen - verglichen. Das Auftreten von `Rotating-Stall` wurde ueber eine Frequenzanalyse des Ausgangssignals der dynamischen Wanddruckaufnehmer indiziert. In einigen Faellen wurde

  7. Effect of an axially-symmetric cyclonic vortex on the sea surface temperature in the Gulf of Mexico

    Energy Technology Data Exchange (ETDEWEB)

    Villanueva, E.E.; Mendoza, V.M.; Adem, J. [Universidad Nacional Autonoma de Mexico, Mexico, D.F. (Mexico)]. E-mail: eevu@atmosfera.unam.mx

    2006-04-15

    A model for the mixed layer of the Gulf of Mexico has been used to determine the effect that an idealized cyclonic vortex has in the sea surface temperature. The model consists of the equations of conservation of thermal energy and this of balance between mechanical energy and thermal energy, last based on the Kraus-Turner theory; both equations are vertically integrated in the mixed layer. As atmospheric forcing, we prescribe the surface wind associated with an axially-symmetric cyclonic vortex characterized by two parameters: the maximum tangential velocity and the radius at which that velocity is reached. The values of these two parameters, which depend on the position of the vortex, correspond to two cases: hurricane Hilda, which crossed the central part of the Gulf of Mexico between September 29 and October 3, 1964 and hurricane Gilbert whose trajectory between 11 and 17 September, 1988 crossed the Caribbean Sea, the Yucatan Peninsula and the southwest Gulf of Mexico. The results show that a cyclonic vortex with such characteristics, produce during its passage by the sea vertical turbulent water transport through the thermocline (entrainment) that is able to cool down the mixed layer in several degrees and increases the thermocline depth in several meters, in agreement with the observations. [Spanish] Se aplica un modelo de capa de mezcla para el Golfo de Mexico con el objeto de determinar el efecto de un vortice ciclonico idealizado sobre la temperatura de la superficie del mar. El modelo consiste basicamente de dos ecuaciones, la de conservacion de energia termica y la de balance entre energia mecanica y energia termica, esta ultima derivada de la teoria de Kraus-Turner; ambas ecuaciones son verticalmente integradas y acopladas en la capa de mezcla. Como forzamiento atmosferico sobre la superficie del mar se prescribe el viento asociado a un vortice ciclonico axialmente simetrico caracterizado por dos parametros: la velocidad tangencial maxima y el radio al

  8. Spiral Vortices and Taylor Vortices in the Annulus between Rotating Cylinders and the Effect of an Axial Flow

    CERN Document Server

    Hoffmann, C; Pinter, A; Hoffmann, Ch.

    2004-01-01

    We present numerical simulations of vortices that appear via primary bifurcations out of the unstructured circular Couette flow in the Taylor-Couette system with counter-rotating as well as with co-rotating cylinders. The full, time dependent Navier-Stokes equations are solved with a combination of a finite difference and a Galerkin method for a fixed axial periodicity length of the vortex patterns and for a finite system of aspect ratio 12 with rigid nonrotating ends in a setup with radius ratio eta=0.5. Differences in structure, dynamics, symmetry properties, bifurcation and stability behavior between spiral vortices with azimuthal wave numbers M=+-1 and M=0 Taylor vortices are elucidated and compared in quantitative detail. Simulations in axially periodic systems and in finite systems with stationary rigid ends are compared with experimental spiral data. In a second part of the paper we determine how the above listed properties of the M=-1,0,1 vortex structures are changed by an externally imposed axial th...

  9. Organic Ligand, Competing Cation, and pH Effects on Dissolution of Zinc in Soils

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    A series of experiments were conducted to examine the interactive effects of an organic ligand,a competing cation,and pH on the dissolution of zinc(Zn)from three California soils,Maymen sandy loam,Merced clay,and Yolo clay loam.The concentrations of soluble Zn of the three soils were low in a background solution of Ca(NO3)2.Citric acid,a common organic ligand found in the rhizosphere,was effective in mobilizing Zn in these soils; its presence enhanced the concentration of Zn in soil solution by citrate forming a complex with Zn.The ability of Zn to form a complex with citric acid in the soil solution was dependent on the concentration of citric acid,pH,and the concentration of the competing cation Ca2+.The pH of the soil solution determined the extent of desorption of Zn in solid phase in the presence of citric acid.The amounts of Zn released from the solid phase were proportional to the concentration of citric acid and inversely proportional to the concentration of Ca(NO3)2 background solution,which supplied the competing cation Ca2+ for the formation of a complex with citrate.When the soil suspension was spiked with Zn,the adsorption of Zn by the soils was retarded by citric acid via the formation of the soluble Zn-citrate complex.The dissolution of Zn in the presence of citric acid was pH dependent in both adsorption and desorption processes.

  10. Aryl hydrocarbon receptor ligand effects in RBL2H3 cells

    DEFF Research Database (Denmark)

    Maaetoft-Udsen, Kristina; Shimoda, Lori M. N.; Frøkiær, Hanne;

    2012-01-01

    (KA), Resveratrol, indolmycin, and violacein, affect mast cell activation and signaling. These ligands were tested on calcium signaling, degranulation, and gene expression. The data show that AHR is present in three model mast cell lines, and that various known and putative AHR ligands regulate gene...

  11. Inhibitory effect on hepatitis B virus in vitro by a peroxisome proliferator-activated receptor-{gamma} ligand, rosiglitazone

    Energy Technology Data Exchange (ETDEWEB)

    Wakui, Yuta; Inoue, Jun [Division of Gastroenterology, Tohoku University Graduate School of Medicine, 1-1 Seiryo, Aobaku, Sendai 980-8574 (Japan); Ueno, Yoshiyuki, E-mail: yueno@mail.tains.tohoku.ac.jp [Division of Gastroenterology, Tohoku University Graduate School of Medicine, 1-1 Seiryo, Aobaku, Sendai 980-8574 (Japan); Fukushima, Koji; Kondo, Yasuteru; Kakazu, Eiji; Obara, Noriyuki; Kimura, Osamu; Shimosegawa, Tooru [Division of Gastroenterology, Tohoku University Graduate School of Medicine, 1-1 Seiryo, Aobaku, Sendai 980-8574 (Japan)

    2010-05-28

    Although chronic infection of hepatitis B virus (HBV) is currently managed with nucleot(s)ide analogues or interferon-{alpha}, the control of HBV infection still remains a clinical challenge. Peroxisome proliferator-activated receptor (PPAR) is a ligand-activated transcription factor, that plays a role in glucose and lipid metabolism, immune reactions, and inflammation. In this study, the suppressive effect of PPAR ligands on HBV replication was examined in vitro using a PPAR{alpha} ligand, bezafibrate, and a PPAR{gamma} ligand, rosiglitazone. The effects were examined in HepG2 cells transfected with a plasmid containing 1.3-fold HBV genome. Whereas bezafibrate showed no effect against HBV replication, rosiglitazone reduced the amount of HBV DNA, hepatitis B surface antigen, and hepatitis B e antigen in the culture supernatant. Southern blot analysis showed that the replicative intermediates of HBV in the cells were also inhibited. It was confirmed that GW9662, an antagonist of PPAR{gamma}, reduced the suppressive effect of rosiglitazone on HBV. Moreover, rosiglitazone showed a synergistic effect on HBV replication with lamivudine or interferon-{alpha}-2b. In conclusion, this study showed that rosiglitazone inhibited the replication of HBV in vitro, and suggested that the combination therapy of rosiglitazone and nucleot(s)ide analogues or interferon could be a therapeutic option for chronic HBV infection.

  12. Axial static mixer

    Science.gov (United States)

    Sandrock, H.E.

    1982-05-06

    Static axial mixing apparatus includes a plurality of channels, forming flow paths of different dimensions. The axial mixer includes a flow adjusting device for adjustable selective control of flow resistance of various flow paths in order to provide substantially identical flows through the various channels, thereby reducing nonuniform coating of interior surfaces of the channels. The flow adjusting device may include diaphragm valves, and may further include a pressure regulating system therefor.

  13. Surface nanoscale axial photonics

    OpenAIRE

    Sumetsky, M.; Fini, J. M.

    2011-01-01

    Dense photonic integration promises to revolutionize optical computing and communications. However, efforts towards this goal face unacceptable attenuation of light caused by surface roughness in microscopic devices. Here we address this problem by introducing Surface Nanoscale Axial Photonics (SNAP). The SNAP platform is based on whispering gallery modes circulating around the optical fiber surface and undergoing slow axial propagation readily described by the one-dimensional Schr\\"odinger e...

  14. Dissipative Axial Inflation

    CERN Document Server

    Notari, Alessio

    2016-01-01

    We analyze in detail the background cosmological evolution of a scalar field coupled to a massless abelian gauge field through an axial term $\\frac{\\phi}{f_\\gamma} F \\tilde{F}$, such as in the case of an axion. Gauge fields in this case are known to experience tachyonic growth and therefore can backreact on the background as an effective dissipation into radiation energy density $\\rho_R$, which which can lead to inflation without the need of a flat potential. We analyze the system, for momenta $k$ smaller than the cutoff $f_\\gamma$, including numerically the backreaction. We consider the evolution from a given static initial condition and explicitly show that, if $f_\\gamma$ is smaller than the field excursion $\\phi_0$ by about a factor of at least ${\\cal O} (20)$, there is a friction effect which turns on before that the field can fall down and which can then lead to a very long stage of inflation with a generic potential. In addition we find superimposed oscillations, which would get imprinted on any kind of...

  15. Research on Effect Factors of Axial Stiffness of Metallic W-ring%W形金属密封环轴向刚度影响因素研究

    Institute of Scientific and Technical Information of China (English)

    索双富; 邢敏杰; 薛庆; 王晨希

    2016-01-01

    W形金属密封环的轴向刚度与其密封效果关系紧密,合理选择其轴向刚度是进行系统结构与参数优化的基础。应用ANSYS软件计算W形密封环的轴向刚度,研究密封环结构参数(壁厚、波高、波峰半径、波谷半径和密封环外径)、波层和温度对密封环轴向刚度的影响规律。结果表明: W形金属密封环轴向刚度与波高、波峰半径、波谷半径、层数以及温度呈反比关系,与壁厚和外径呈正比关系;壁厚和波高变化对密封环轴向刚度影响显著,在W形密封环设计过程中要考虑其壁厚与波高大小;金属W形密封环的多层结构比单层结构的补偿能力更强,在对补偿性要求高的场合,优先选择多层W形密封环;金属W形密封环轴向刚度与温度呈反比,高温环境下工作的金属W形密封环还需要考虑密封环强度。%The axial stiffness of metallic W⁃ring and the sealing effect are closely related,and choosing suitable axial stiff⁃ness of W⁃ring is the foundation of optimization of system structure and parameters.The axial stiffness of W⁃ring was calcu⁃lated by using ANSYS software, and the effect of structure parameters ( as wall thickness, wave height, radius of wave trough,radius of wave peak and diameter of sealing ring) ,layers and temperature on the axial stiffness of metallic W⁃ring was researched.The results show that the axial stiffness of metallic W⁃ring is inversely proportional to wave height,radius of wave trough,radius of wave peak,layers and temperature,and is proportional to wall thickness and diameter of sealing ring. The wall thickness and wave height have a great effect on the axial stiffness of metallic W⁃ring,so the wall thickness and wave height should be taken into account in the metallic W⁃ring design.Compared to single layer structure,multilayer struc⁃ture metallic W⁃ring has better compensation performance,multilayer structure metallic

  16. Effect of the methionine ligand on the reorganization energy of the type-1 copper site of nitrite Reductase

    DEFF Research Database (Denmark)

    Farver, Ole; Wijma, Hein J.; MacPherson, Iain;

    2007-01-01

    Copper-containing nitrite reductase harbors a type-1 and a type-2 Cu site. The former acts as the electron acceptor site of the enzyme, and the latter is the site of catalytic action. The effect of the methionine ligand on the reorganization energy of the type-1 site was explored by studying...

  17. Effect of Radial and Axial Deformation on Electron Transport Properties in a Semiconducting Si-C Nanotube

    Directory of Open Access Journals (Sweden)

    S. Choudhary

    2011-01-01

    Full Text Available We study the bias voltage dependent current characteristic in a deformed (8, 0 silicon carbide nanotube by applying self consistent non-equilibrium Green’s function formalism in combination with the density-functional theory to a two probe molecular junction constructed from deformed nanotube. The transmission spectra and electron density of states at zero bias shows a significant reduction in threshold in the case of both radially compressed and axially elongated nanotube. However, semiconductor to metal transition was not observed, though the results show large differences in current characteristic compared to a perfect nanotube.

  18. Review of Axial Burnup Distribution Considerations for Burnup Credit Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wagner, J.C.; DeHart, M.D.

    2000-03-01

    This report attempts to summarize and consolidate the existing knowledge on axial burnup distribution issues that are important to burnup credit criticality safety calculations. Recently released Nuclear Regulatory Commission (NRC) staff guidance permits limited burnup credit, and thus, has prompted resolution of the axial burnup distribution issue. The reactivity difference between the neutron multiplication factor (keff) calculated with explicit representation of the axial burnup distribution and keff calculated assuming a uniform axial burnup is referred to as the ``end effect.'' This end effect is shown to be dependent on many factors, including the axial-burnup profile, total accumulated burnup, cooling time, initial enrichment, assembly design, and the isotopics considered (i.e., actinide-only or actinides plus fission products). Axial modeling studies, efforts related to the development of axial-profile databases, and the determination of bounding axial profiles are also discussed. Finally, areas that could benefit from further efforts are identified.

  19. Review of Axial Burnup Distribution Considerations for Burnup Credit Calculations

    International Nuclear Information System (INIS)

    This report attempts to summarize and consolidate the existing knowledge on axial burnup distribution issues that are important to burnup credit criticality safety calculations. Recently released Nuclear Regulatory Commission (NRC) staff guidance permits limited burnup credit, and thus, has prompted resolution of the axial burnup distribution issue. The reactivity difference between the neutron multiplication factor (keff) calculated with explicit representation of the axial burnup distribution and keff calculated assuming a uniform axial burnup is referred to as the ''end effect.'' This end effect is shown to be dependent on many factors, including the axial-burnup profile, total accumulated burnup, cooling time, initial enrichment, assembly design, and the isotopics considered (i.e., actinide-only or actinides plus fission products). Axial modeling studies, efforts related to the development of axial-profile databases, and the determination of bounding axial profiles are also discussed. Finally, areas that could benefit from further efforts are identified

  20. Axially symmetric rotating traversable wormholes

    CERN Document Server

    Kuhfittig, P K F

    2003-01-01

    This paper generalizes the static and spherically symmetric traversable wormhole geometry to a rotating axially symmetric one with a time-dependent angular velocity by means of an exact solution. It was found that the violation of the weak energy condition, although unavoidable, is considerably less severe than in the static spherically symmetric case. The radial tidal constraint is more easily met due to the rotation. Similar improvements are seen in one of the lateral tidal constraints. The magnitude of the angular velocity may have little effect on the weak energy condition violation for an axially symmetric wormhole. For a spherically symmetric one, however, the violation becomes less severe with increasing angular velocity. The time rate of change of the angular velocity, on the other hand, was found to have no effect at all. Finally, the angular velocity must depend only on the radial coordinate, confirming an earlier result.

  1. Thermo-electro-mechanical vibration analysis of size-dependent nanobeam resting on elastic medium under axial preload in presence of surface effect

    Science.gov (United States)

    Marzbanrad, Javad; Boreiry, Mahya; Shaghaghi, Gholam Reza

    2016-07-01

    In the present manuscript, a nonclassical beam theory is developed to analyze free vibration of piezoelectric nanobeam by considering surface effects resting on Winkler-Pasternak elastic medium and thermal loading with axial preload. The nonclassical Eringen theory is utilized to incorporate the length-scale parameter to account for the small-scale effect, while the Gurtin-Murdoch model is employed to inject the surface effects including surface elasticity, surface stress and surface density. The governing equations are derived using Hamilton's principle in the framework of Euler-Bernoulli beam theory. The governing partial differential equations of motions of system are reduced to a set of algebraic equations with the help of differential transformation method as a semi-analytical-numerical. The mathematical derivations and numerical results are presented in detail for various boundary conditions. Some numerical examples are illustrated in order to investigate the effect of several parameters such as the nonlocal parameter, piezoelectric voltage, surface effects, temperature change, axial preload and elastic medium parameters. Moreover, it is also indicated that the numerical results have good agreement with previous studies.

  2. Heme-copper-dioxygen complexes: toward understanding ligand-environmental effects on the coordination geometry, electronic structure, and reactivity.

    Science.gov (United States)

    Halime, Zakaria; Kieber-Emmons, Matthew T; Qayyum, Munzarin F; Mondal, Biplab; Gandhi, Thirumanavelan; Puiu, Simona C; Chufán, Eduardo E; Sarjeant, Amy A N; Hodgson, Keith O; Hedman, Britt; Solomon, Edward I; Karlin, Kenneth D

    2010-04-19

    The nature of the ligand is an important aspect of controlling the structure and reactivity in coordination chemistry. In connection with our study of heme-copper-oxygen reactivity relevant to cytochrome c oxidase dioxygen-reduction chemistry, we compare the molecular and electronic structures of two high-spin heme-peroxo-copper [Fe(III)O(2)(2-)Cu(II)](+) complexes containing N(4) tetradentate (1) or N(3) tridentate (2) copper ligands. Combining previously reported and new resonance Raman and EXAFS data coupled to density functional theory calculations, we report a geometric structure and more complete electronic description of the high-spin heme-peroxo-copper complexes 1 and 2, which establish mu-(O(2)(2-)) side-on to the Fe(III) and end-on to Cu(II) (mu-eta(2):eta(1)) binding for the complex 1 but side-on/side-on (mu-eta(2):eta(2)) mu-peroxo coordination for the complex 2. We also compare and summarize the differences and similarities of these two complexes in their reactivity toward CO, PPh(3), acid, and phenols. The comparison of a new X-ray structure of mu-oxo complex 2a with the previously reported 1a X-ray structure, two thermal decomposition products respectively of 2 and 1, reveals a considerable difference in the Fe-O-Cu angle between the two mu-oxo complexes ( angleFe-O-Cu = 178.2 degrees in 1a and angleFe-O-Cu = 149.5 degrees in 2a). The reaction of 2 with 1 equiv of an exogenous nitrogen-donor axial base leads to the formation of a distinctive low-temperature-stable, low-spin heme-dioxygen-copper complex (2b), but under the same conditions, the addition of an axial base to 1 leads to the dissociation of the heme-peroxo-copper assembly and the release of O(2). 2b reacts with phenols performing H-atom (e(-) + H(+)) abstraction resulting in O-O bond cleavage and the formation of high-valent ferryl [Fe(IV)=O] complex (2c). The nature of 2c was confirmed by a comparison of its spectroscopic features and reactivity with those of an independently prepared

  3. Immune Adjuvant Effect of Molecularly-defined Toll-Like Receptor Ligands

    Directory of Open Access Journals (Sweden)

    Deana N. Toussi

    2014-04-01

    Full Text Available Vaccine efficacy is optimized by addition of immune adjuvants. However, although adjuvants have been used for over a century, to date, only few adjuvants are approved for human use, mostly aimed at improving vaccine efficacy and antigen-specific protective antibody production. The mechanism of action of immune adjuvants is diverse, depending on their chemical and molecular nature, ranging from non-specific effects (i.e., antigen depot at the immunization site to specific activation of immune cells leading to improved host innate and adaptive responses. Although the detailed molecular mechanism of action of many adjuvants is still elusive, the discovery of Toll-like receptors (TLRs has provided new critical information on immunostimulatory effect of numerous bacterial components that engage TLRs. These ligands have been shown to improve both the quality and the quantity of host adaptive immune responses when used in vaccine formulations targeted to infectious diseases and cancer that require both humoral and cell-mediated immunity. The potential of such TLR adjuvants in improving the design and the outcomes of several vaccines is continuously evolving, as new agonists are discovered and tested in experimental and clinical models of vaccination. In this review, a summary of the recent progress in development of TLR adjuvants is presented.

  4. Effect of Temperature on the Protonation of the TALSPEAK Ligands: Lactic and Diethylenetrinitropentaacetic Acids

    Energy Technology Data Exchange (ETDEWEB)

    Tian, Guoxin; Rao, Linfeng

    2009-10-20

    The protonation reactions of two ligands that play important roles in the TALSPEAK process for the separation of trivalent actinides from lanthanides, lactic acid and diethylenetrinitropentaacetic acid (DTPA), have been studied at variable temperatures. The protonation constants at 10-70 C were determined by titration potentiometry and the protonation enthalpies were determined at 25 C by titration microcalorimetry. The protonation constants remain essentially unchanged (25-70 C) within the experimental uncertainties, indicating that the effect of temperature on the protonation of lactate is insignificant. In contrast, the protonation constants of DTPA (log {beta}H's) generally decrease as the temperature is increased. Results from this study indicate that the effect of temperature on the protonation of DTPA could alter the speciation of metal ions (actinides and lanthanides) in the TALSPEAK system, since lower values of log{beta}H at higher temperatures suggest that the hydrogen ions would compete less strongly with the metal ions for the complexation of DTPA at higher temperatures.

  5. ASSESSMENT OF COCAINE-LIKE DISCRIMINATIVE STIMULUS EFFECTS OF DOPAMINE D-3 RECEPTOR LIGANDS

    NARCIS (Netherlands)

    ACRI, JB; CARTER, [No Value; ALLING, K; GETERDOUGLASS, B; DIJKSTRA, D; WIKSTROM, H; KATZ, JL; WITKIN, JM

    1995-01-01

    The highly selective dopamine D-3 receptor ligand, (+)-PD 128907 4aR10bR-(+)-trans-3,4,4a,10b-tetrahydro-4-n-propyl- 2H5H[4,3-b]-1,4-oxazin-9-ol), and other dopamine D-3 receptor ligands, (+/-)-7-hydroxy-2-(N,N-di-n-propylamino)tetralin and (+)-7-hydroxy-2-(N,N-di-n-propylamino)tetralin, substituted

  6. Reactivity and effectiveness of traditional and novel ligands for multi-micronutrient fertilization in a calcareous soil.

    Science.gov (United States)

    López-Rayo, Sandra; Nadal, Paloma; Lucena, Juan J

    2015-01-01

    This study compares the effectiveness of multi-micronutrient formulations containing iron (Fe), manganese (Mn), and zinc (Zn) with traditional (EDTA, DTPA, HEEDTA, and EDDHAm) or novel chelates (o,p-EDDHA, S,S-EDDS, and IDHA) and natural complexing agents (gluconate and lignosulfonate). The stability and reactivity of the formulations were studied on batch experiments with calcareous soil and by speciation modeling. Formulations containing traditional ligands maintained higher Mn but lower Zn concentration in soil solution than the novel ligands. The gluconate and lignosulfonate maintained low concentrations of both Mn and Zn in soil solution. Selected formulations were applied into calcareous soil and their efficacy was evaluated in a pot experiment with soybean. The formulation containing DTPA led to the highest Zn concentration in plants, as well as the formulation containing S,S-EDDS in the short-term, which correlated with its biodegradability. The application of traditional or novel ligands in formulations did not result in sufficient plant Mn concentrations, which was related to the low Mn stability observed for all formulations under moderate oxidation conditions. The results highlight the need to consider the effect of metals and ligands interactions in multi-nutrient fertilization and the potential of S,S-EDDS to be used for Zn fertilization. Furthermore, it is necessary to explore new sources of Mn fertilization for calcareous soils that have greater stability and efficiency, or instead to use foliar fertilization. PMID:26442065

  7. Reactivity and effectiveness of traditional and novel ligands for multi-micronutrient fertilization in a calcareous soil

    Directory of Open Access Journals (Sweden)

    Sandra eLópez-Rayo

    2015-09-01

    Full Text Available This study compares the effectiveness of multi-micronutrient formulations containing Fe, Mn, and Zn with traditional (EDTA, DTPA, HEEDTA, EDDHAm or novel chelates (o,p-EDDHA, S,S-EDDS, IDHA and natural complexing agents (gluconate and lignosulfonate. The stability and reactivity of the formulations were studied on batch experiments with calcareous soil and by speciation modeling. Formulations containing traditional ligands maintained higher Mn but lower Zn concentration in soil solution than the novel ligands. The gluconate and lignosulfonate maintained low concentrations of both Mn and Zn in soil solution. Selected formulations were applied into calcareous soil and their efficacy was evaluated in a pot experiment with soybean. The formulation containing DTPA led to the highest Zn concentration in plants, as well as the formulation containing S,S-EDDS in the short-term, which correlated with its biodegradability. The application of traditional or novel ligands in formulations did not result in sufficient plant Mn concentrations, which was related to the low Mn stability observed for all formulations under moderate oxidation conditions. The results highlight the need to consider the effect of metals and ligands interactions in multi-nutrient fertilization and the potential of S,S-EDDS to be used for Zn fertilization. Furthermore, it is necessary to explore new sources of Mn fertilization for calcareous soils that have greater stability and efficiency, or instead to use foliar fertilization.

  8. PEG-PE micelles loaded with paclitaxel and surface-modified by a PBR-ligand: synergistic anticancer effect

    Science.gov (United States)

    Musacchio, Tiziana; Laquintana, Valentino; Latrofa, Andrea; Trapani, Giuseppe; Torchilin, Vladimir P.

    2009-01-01

    Selective ligands to the Peripheral Benzodiazepine Receptor (PBR) may induce apoptosis and cell cycle arrest. An over-expression of PBR in certain cancers allowed us to consider the use of highly selective ligands to PBR for receptor-mediated drug targeting to tumors. With this in mind, we prepared PBR-targeted nanoparticulate drug delivery systems (PEG-PE micelles) loaded with the anticancer drug paclitaxel (PCL) to test possible synergistic anticancer effects. PEG2k-PE-based polymeric micelles with and without PCL were prepared in HBS, pH 7.5, and conjugated with a PBR-ligand (CB86) in 0.45% of DMSO. The cytotoxic effect of such micelles against the LN 18 human glioblastoma cell line was studied in cell culture. The micelles maintained their size and size distribution and remained intact without drug release after the PBR-ligand conjugation. The PCL-loaded PBR-targeted micelles showed a significantly enhanced toxicity against human glioblastoma LN 18 cancer cells in vitro. Thus, PBR-targeted nanopreparations may potentially serve as a new nanomedicine for targeted cancer therapy. PMID:19718800

  9. Thiopalmitoylation of altered peptide ligands enhances their protective effects in an animal model of multiple sclerosis.

    Science.gov (United States)

    Cloake, Nancy C; Beaino, Wissam; Trifilieff, Elisabeth; Greer, Judith M

    2014-03-01

    Previously, we have shown that conjugation of a palmitic chain via a thioester bond to a cysteine residue in weakly or nonencephalitogenic or neuritogenic peptides markedly enhances their ability to induce autoimmune disease in an MHC class II-restricted manner. From those studies, however, it was not clear whether thiopalmitoylation of the peptides was merely enhancing their disease-inducing potential or whether the lipid was itself playing a pathogenic role. To investigate this further, we have now tested the effects of thiopalmitoylation on MHC class II-restricted altered peptide ligands (APLs), which are normally protective in experimental autoimmune encephalomyelitis, the animal model of multiple sclerosis. We hypothesized that if thiopalmitoylation of a peptide merely enhances its innate potential, then thiopalmitoylated APLs (S-palmAPLs) should show enhanced protective effects. Alternatively, if thiopalmitoylation itself can make a peptide pathogenic, then S-palmAPLs should have decreased therapeutic potential. We synthesized APLs and corresponding S-palmAPLs and showed that the S-palmAPLs were much more effective than the nonconjugated APL at inhibiting the development of experimental autoimmune encephalomyelitis. This was due to several features of the S-palmAPL:S-palmAPL-primed cells show an enhanced ability to proliferate and produce the anti-inflammatory cytokine, IL-10, in vitro. Furthermore, the bioavailability of S-palmAPL was greatly enhanced, compared with the nonpalmitoylated APL, and S-palm APL was taken up more rapidly into dendritic cells and channeled into the MHC class II processing pathway. These results show that thiopalmitoylation of MHC class II-restricted peptides is a simple way to enhance their effects in vivo and could have wide therapeutic application. PMID:24489099

  10. Comparative effects of α2δ-1 ligands in mouse models of colonic hypersensitivity

    Science.gov (United States)

    Meleine, Mathieu; Boudieu, Ludivine; Gelot, Agathe; Muller, Emilie; Lashermes, Amandine; Matricon, Julien; Silberberg, Celine; Theodorou, Vassilia; Eschalier, Alain; Ardid, Denis; Carvalho, Frederic A

    2016-01-01

    AIM To investigate anti-hypersensitive effects of α2δ-1 ligands in non-inflammatory and inflammation-associated colonic hypersensitivity (CHS) mouse models. METHODS To induce an inflammation-associated CHS, 1% dextran sulfate sodium (DSS) was administered to C57Bl/6J male mice, in drinking water, for 14 d. Regarding the non-inflammatory neonatal maternal separation (NMS) -induced CHS model, wild-type C57BI/6J pups were isolated from their mother from day 2 to day 14 (P2 to P14), three hours per day (from 9:00 a.m. to 12:00 p.m.). Colorectal distension was performed by inflating distension probe from 20 μL to 100 μL by 20 μL increment step every 10 s. After a first colorectal distension (CRD), drugs were administered subcutaneously, in a cumulative manner, (Gabapentin at 30 mg/kg and 100 mg/kg; Pregabalin at 10 mg/kg and 30 mg/kg; Carbamazepine at 10 mg/kg and 30 mg/kg) and a second CRD was performed one hour after each injection. RESULTS The visceromotor response (VMR) to CRD was increased by our NMS paradigm protocol in comparison to non-handled (NH) mice, considering the highest distension volumes (80 μL: 0.783 ± 0.056 mV/s vs 0.531 ± 0.034 mV/s, P NMS and NH mice, respectively). In the inflammation-associated CHS, DSS-treated mice showed a dramatic and significant increase in VMR at 60 and 80 μL distension volumes when compared to control mice (60 μL: 0.920 ± 0.079 mV/s vs 0.426 ± 0.100 mV/s P NMS-induced CHS model for the acute subcutaneous administration of the highest cumulative dose (30 mg/kg) and significantly reduced CHS in low-dose DSS-treated mice in a dose-dependent manner. Finally, the percent decrease of AUC induced by acute GBP or Pregabalin treatment were higher in the inflammatory DSS-induced CHS model in comparison to the non-inflammatory NMS-induced CHS model. CONCLUSION This preclinical study demonstrates α2δ-1 ligands efficacy on inflammation-associated CHS, highlighting their potential clinical interest in patients with chronic

  11. Effect of a low axial magnetic field on the primary Al 2 Cu phase growth in a directionally solidified Al-Cu hypereutectic alloy

    Science.gov (United States)

    Shen, Yu; Ren, Zhongming; Li, Xi; Ren, Weili; Xi, Yan

    2011-12-01

    Effect of a low axial magnetic field on the growth behavior of the primary Al 2Cu phase in the Al-40 wt% Cu hypereutectic alloy during directional solidification at a low growth speed has been investigated experimentally. The results show that the application of a low magnetic field (≤1 T) causes the primary Al 2Cu phase to become deformed and irregular opposed to the well developed strip-like primary phase in the absence of the field. The deformation of the primary phase is maximum when a 0.5 T magnetic field is applied. Moreover, it has been found that the magnetic field promotes a transition of the primary phase morphology from faceted growth to irregular cellular structure and makes the primary phase spacing decrease with the increase of the magnetic field intensity. From the macroscopic scale, the magnetic field causes the occurrence of a considerable radial macrosegregation. These experimental results may be attributed to the effects of thermoelectric magnetic force (TEMF) in the solid and thermoelectromagnetic convection (TEMC) in the liquid. Further, the model of these effects is presented and evaluated numerically. The results indicate that the numerical magnitude of the TEMF during directional solidification under a 0.5 T low axial magnetic field can be of the order of 10 3 N/m 3. The force causes TEMC at different scales to modify the distribution of solute at the interface and should be responsible for the deformation, fracture and deflection of the primary phase.

  12. Ligand modeling and design

    Energy Technology Data Exchange (ETDEWEB)

    Hay, B. [Pacific Northwest Lab., Richland, WA (United States)

    1996-10-01

    The purpose of this work is to develop and implement a molecular design basis for selecting organic ligands that would be used tin applications for the cost-effective removal of specific radionuclides from nuclear waste streams.

  13. Theoretical study on effect of radial and axial deformation on electron transport properties in a semiconducting Si–C nanotube

    Indian Academy of Sciences (India)

    Sudhanshu Choudhary; S Qureshi

    2012-10-01

    We investigate electron transport properties in a deformed (8, 0) silicon carbide nanotube by applying self consistent non-equilibrium Green’s function formalism in combination with the density-functional theory to a two-probe molecular junction constructed from deformed nanotube. The results suggest significant reduction in threshold voltage in the case of both radially compressed and axially elongated (8, 0) SiCNTs, a large difference in current–voltage characteristics was observed. Analysis of frontier molecular orbitals (FMO) and transmission spectrum show bandgap reduction in deformed nanotubes. Deformation introduces electronic states near the Fermi level, enhancing the conduction properties of (8, 0) SiCNT. The FMOs and the orbitals corresponding to peaks in () around Fermi level obviously has some major contributions from the deformed site. However, localization of the electronic state near the Fermi level is weak in (8, 0) SiCNT, possibly because of its large bandgap.

  14. Microbial availability of mercury: effective detection and organic ligand effect using a whole-cell bioluminescent bioreporter.

    Science.gov (United States)

    Xu, Xianghua; Oliff, Kathryn; Xu, Tingting; Ripp, Steven; Sayler, Gary; Zhuang, Jie

    2015-12-01

    A luxCDABE-based genetically engineered bacterial bioreporter (Escherichia coli ARL1) was used to detect bioavailable ionic mercury (Hg(II)) and investigate the effects of humic acids and ethylenediaminetetraacetic acid (EDTA) on the bioavailability of mercury in E. c oli. Results showed that the E. c oli ARL1 bioreporter was sensitive to mercury, with a detection limit of Hg(II) of 0.5 µg/L and a linear dose/response relationship up to 2000 µg Hg(II)/L. Humic acids and EDTA decreased the Hg(II)-induced bioluminescent response of strain ARL1, suggesting that the two organic ligands reduced the bioavailability of Hg(II) via complexation with Hg(II). Compared with traditional chemical methods, the use of E. c oli ARL1 is a cost-effective, rapid, and reliable approach for measuring aqueous mercury at very low concentrations and thus has potential for applications in field in situ monitoring.

  15. The effect of inlet conditions on the flow and heat transfer in multiple rotating cavity with axial throughflow

    Institute of Scientific and Technical Information of China (English)

    Christopher Long; Peter Childs

    2007-01-01

    This paper discusses experimental results from two different build configurations of a heated multiple rotating cavity test rig.Measurements of heat transfer from the discs and tangential velocities are presented.The test rig is a 70% full scale version of a high pressure compressor stack of an axial gas turbine engine.Of particular interest are the internal cylindrical cavities formed by adjacent discs and the interaction of these with a central axial throughflow of cooling air.Tests were carried out for a range of non-dimensional parameters representative of high pressure compressor internal air system flows (Reφup to 5×106 and Rez up to 2×105).Two different builds have been tested.The most significant difference between these two build configurations is the size of the annular gap between the (non-rotating) drive shaft and the bores of the discs.The heat transfer data were obtained from thermocouple measurements of surface temperature and a conduction solution method.The velocity measurements were made using a two component,LDA system.The heat transfer results from the discs show differences between the two builds.This is attributed to the wider annular gap allowing more of the throughflow to penetrate into the cavity.There are also significant differences between the radial distributions of tangential velocity in the two builds of the test rig.For the narrow annular gap,there is an increase of non-dimensional tangential velocity Vφ/Ωr with radial location to solid body rotation Vφ/Ωr=1.For the wider annular gap,the non-dimensional velocities show a decrease with radial location to solid body rotation.

  16. Drugs, non-drugs, and disease category specificity: organ effects by ligand pharmacology.

    Science.gov (United States)

    García-Sosa, A T; Maran, U

    2013-01-01

    Important understanding can be gained from using molecular biology-based and chemistry-based techniques together. Bayesian classifiers have thus been developed in the present work using several statistically significant molecular properties of compiled datasets of drugs and non-drugs, including their disease category or organ. The results show they provide a useful classification and simplicity of several different ligand efficiencies and molecular properties. Early recall of drugs among non-drugs using the classifiers as a ranking tool is also provided. As the chemical space of compounds is addressed together with their anatomical characterization, chemical libraries can be improved to select for specific organ or disease. Eventually, by including even finer detail, the method may help in designing libraries with specific pharmacological or toxicological target chemical space. Alternatively, a lack of statistically significant differences in property density distributions may help in further describing compounds with possibility of activity on several organs or disease groups, and given their very similar or considerably overlapping chemical space, therefore wanted or unwanted side-effects. The overlaps between densities for several properties of organs or disease categories were calculated by integrating the area under the curves where they intersect. The naïve Bayesian classifiers are readily built, fast to score, and easily interpretable.

  17. EFFECT OF CYTOMEGALOVIRUS INFECTION ON THE PREDICTIVE VALUE OF CD-40 LIGAND IN HEART TRANSPLANT RECIPIENTS

    Directory of Open Access Journals (Sweden)

    O. P. Shevchenko

    2012-01-01

    Full Text Available Cytomegalovirus infection may be associated with the development of acute cellular rejection – the most fre- quent and serious complication after heart transplantation, limiting long-term survival of recipients. Biomarkers of inflammation and thrombosis, one of which is the product of platelet activation – a soluble CD40 ligand (sCD40L, also play an important role in the immunopathology of acute rejection. The aim of the study was to assess the risk of cardiovascular complications after heart transplantation under the combined effect of two factors – sCD40L and cytomegalovirus infection. We examined 64 heart recipients in the period of 12 years after heart transplantation. It was revealed that with the presence of elevated levels of sCD40L in combination with cytomegalovirus infection, risk of acute cellular rejection is higher. In recipients with low levels of sCD40L and without cytomegalovirus infection survival rate is significantly higher than in recipients with the presence of one or both of the studied risk factors. 

  18. Nerve Regenerative Effects of GABA-B Ligands in a Model of Neuropathic Pain

    Directory of Open Access Journals (Sweden)

    Valerio Magnaghi

    2014-01-01

    Full Text Available Neuropathic pain arises as a direct consequence of a lesion or disease affecting the peripheral somatosensory system. It may be associated with allodynia and increased pain sensitivity. Few studies correlated neuropathic pain with nerve morphology and myelin proteins expression. Our aim was to test if neuropathic pain is related to nerve degeneration, speculating whether the modulation of peripheral GABA-B receptors may promote nerve regeneration and decrease neuropathic pain. We used the partial sciatic ligation- (PSL- induced neuropathic model. The biochemical, morphological, and behavioural outcomes of sciatic nerve were analysed following GABA-B ligands treatments. Simultaneous 7-days coadministration of baclofen (10 mg/kg and CGP56433 (3 mg/kg alters tactile hypersensitivity. Concomitantly, specific changes of peripheral nerve morphology, nerve structure, and myelin proteins (P0 and PMP22 expression were observed. Nerve macrophage recruitment decreased and step coordination was improved. The PSL-induced changes in nociception correlate with altered nerve morphology and myelin protein expression. Peripheral synergic effects, via GABA-B receptor activation, promote nerve regeneration and likely ameliorate neuropathic pain.

  19. Improving the scoring of protein-ligand binding affinity by including the effects of structural water and electronic polarization.

    Science.gov (United States)

    Liu, Jinfeng; He, Xiao; Zhang, John Z H

    2013-06-24

    Docking programs that use scoring functions to estimate binding affinities of small molecules to biological targets are widely applied in drug design and drug screening with partial success. But accurate and efficient scoring functions for protein-ligand binding affinity still present a grand challenge to computational chemists. In this study, the polarized protein-specific charge model (PPC) is incorporated into the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) method to rescore the binding poses of some protein-ligand complexes, for which docking programs, such as Autodock, could not predict their binding modes correctly. Different sampling techniques (single minimized conformation and multiple molecular dynamics (MD) snapshots) are used to test the performance of MM/PBSA combined with the PPC model. Our results show the availability and effectiveness of this approach in correctly ranking the binding poses. More importantly, the bridging water molecules are found to play an important role in correctly determining the protein-ligand binding modes. Explicitly including these bridging water molecules in MM/PBSA calculations improves the prediction accuracy significantly. Our study sheds light on the importance of both bridging water molecules and the electronic polarization in the development of more reliable scoring functions for predicting molecular docking and protein-ligand binding affinity. PMID:23651068

  20. Phonon Raman spectra of colloidal CdTe nanocrystals: effect of size, non-stoichiometry and ligand exchange

    Directory of Open Access Journals (Sweden)

    Lokteva Irina

    2011-01-01

    Full Text Available Abstract Resonant Raman study reveals the noticeable effect of the ligand exchange on the nanocrystal (NC surface onto the phonon spectra of colloidal CdTe NC of different size and composition. The oleic acid ligand exchange for pyridine ones was found to change noticeably the position and width of the longitudinal optical (LO phonon mode, as well as its intensity ratio to overtones. The broad shoulder above the LO peak frequency was enhanced and sharpened after pyridine treatment, as well as with decreasing NC size. The low-frequency mode around 100 cm-1 which is commonly related with the disorder-activated acoustical phonons appears in smaller NCs but is not enhanced after pyridine treatment. Surprisingly, the feature at low-frequency shoulder of the LO peak, commonly assigned to the surface optical phonon mode, was not sensitive to ligand exchange and concomitant close packing of the NCs. An increased structural disorder on the NC surface, strain and modified electron-phonon coupling is discussed as the possible reason of the observed changes in the phonon spectrum of ligand-exchanged CdTe NCs. PACS: 63.20.-e, 78.30.-j, 78.67.-n, 78.67.Bf

  1. 叶酸缺乏对斑马鱼体轴发育的影响%The effects of folic acid deficiency on the axial development of zebrafish

    Institute of Scientific and Technical Information of China (English)

    孙淑娜; 桂永浩; 蒋璆; 钱林溪; 宋后燕

    2009-01-01

    Objective To construct a folic acid deficient model in zebrafish and to observe the axial development in folic acid deficient embryos, so as to probe the mechanism by which folic acid deficiency induces abnormal development of axis. Methods We constructed the folic acid deficient zebrafish model by both using the antagonism of dihydrofolate reductase (MTX) and knocking-down dihydrofolate reductase gene. Then we observed the axial excursion of folic acid deficient embryos at 17 hpf under microscope. We labeled and observed the positions of liver, spleen and heart by using whole-mount in situ hybridization with specific antisense RNA probes. The expressions of some genes, which are down stream factors of Nodal signal pathway and important for axial development, were detected by whole-mount in situ hybridization and Real-time PCR. Results Parts of folic acid deficient embryos had axial excursion and abnormal positions of liver, spleen and heart. The expressing intensities of ntl and gsc appeared normal in folic acid deficient embryos, but the expressing spatial patterns were abnormal, which revealed the malformation of axial mesoderm. Conclusions Folic acid deficiency induced the abnormal development of axis and the malformation of axial mesoderm. Folic acid deficiency had no obviouse effect on Nodal pathway.%目的 构建叶酸缺乏斑马鱼模型,观察叶酸缺乏斑马鱼胚胎的体轴发育情况,初步探讨叶酸缺乏导致胚胎体轴发育异常的机制.方法 分别应用二氢叶酸还原酶(dhfr)抑制剂甲氨蝶呤(MTX)以及二氢叶酸还原酶(dhfr)基因阻抑技术,通过下调二氢叶酸还原酶功能构建叶酸缺乏斑马鱼模型.在胚胎发育至17 hpf时在显微镜下观察胚胎的体轴偏移情况.利用特异性探针通过胚胎整体原位杂交的方法标记肝脏、胰脏以及心脏,以观察其位于中线两侧的位置.利用胚胎整体原位杂交和Real-time PCR 的方法检测与体轴发育密切相关的Nodal信号

  2. Effects of surface ligands on the uptake and transport of gold nanoparticles in rice and tomato.

    Science.gov (United States)

    Li, Hongying; Ye, Xinxin; Guo, Xisheng; Geng, Zhigang; Wang, Guozhong

    2016-08-15

    Nanotechnology is advancing rapidly and substantial amounts of nanomaterials are released into the environment. Plants are an essential base component of the ecological environment and play a critical role in the fate and transport of nanomaterials in the environment through plant uptake and bioaccumulation. In this study, plant uptake of gold nanoparticles (GNPs) functionalized with three types of short ligands [cysteamine (CA), cysteine (CYS) and thioglycolic acid (TGA)] and of nearly identical hydrodynamic size (8-12nm) was investigated in the major crops rice (Oryza sativa L.) and tomato (Solanum lycopersicum). Uptake and translocation of GNPs not only depended on particle surface charge, but were also related to the species of ligand on the GNPs. The negatively charged GNPs capped with the CYS ligand (GNP-CYS) were more efficiently absorbed in roots and transferred to shoots (including stems and leaves) than that of GNPs capped with CA and TGA. The absorption process of GNPs involved a combination of both clathrin-dependent and -independent mechanisms. The endocytosis of GNPs was strongly inhibited by wortmannin, suggesting that clathrin-independent endocytosis was an important pathway of nanoparticle internalization in plants. Competition experiments with a free ligand (CYS) showed that the CYS ligand probably facilitated the endocytosis process of GNPs and increased the internalization of GNP-CYS in plants. The results will aid understanding of the mechanisms of nanoparticle uptake and translocation in plants. PMID:27131459

  3. Cell receptor and surface ligand density effects on dynamic states of adhering circulating tumor cells.

    Science.gov (United States)

    Zheng, Xiangjun; Cheung, Luthur Siu-Lun; Schroeder, Joyce A; Jiang, Linan; Zohar, Yitshak

    2011-10-21

    Dynamic states of cancer cells moving under shear flow in an antibody-functionalized microchannel are investigated experimentally and theoretically. The cell motion is analyzed with the aid of a simplified physical model featuring a receptor-coated rigid sphere moving above a solid surface with immobilized ligands. The motion of the sphere is described by the Langevin equation accounting for the hydrodynamic loadings, gravitational force, receptor-ligand bindings, and thermal fluctuations; the receptor-ligand bonds are modeled as linear springs. Depending on the applied shear flow rate, three dynamic states of cell motion have been identified: (i) free motion, (ii) rolling adhesion, and (iii) firm adhesion. Of particular interest is the fraction of captured circulating tumor cells, defined as the capture ratio, via specific receptor-ligand bonds. The cell capture ratio decreases with increasing shear flow rate with a characteristic rate. Based on both experimental and theoretical results, the characteristic flow rate increases monotonically with increasing either cell-receptor or surface-ligand density within certain ranges. Utilizing it as a scaling parameter, flow-rate dependent capture ratios for various cell-surface combinations collapse onto a single curve described by an exponential formula.

  4. Effects of chemokine (C–C motif) ligand 1 on microglial function

    International Nuclear Information System (INIS)

    Highlights: •CCR8, a specific receptor for CCL-1, was expressed on primary cultured microglia. •Expression of CCR-8 in microglia was upregulated in the presence of CCL-1. •CCL-1 increased motility, proliferation and phagocytosis of cultured microglia. •CCL-1promoted BDNF and IL-6 mRNA, and the release of NO from microglia. •CCL-1 activates microglia and may contribute to the development of neuropathic pain. -- Abstract: Microglia, which constitute the resident macrophages of the central nervous system (CNS), are generally considered as the primary immune cells in the brain and spinal cord. Microglial cells respond to various factors which are produced following nerve injury of multiple aetiologies and contribute to the development of neuronal disease. Chemokine (C–C motif) ligand 1 (CCL-1), a well-characterized chemokine secreted by activated T cells, has been shown to play an important role in neuropathic pain induced by nerve injury and is also produced in various cell types in the CNS, especially in dorsal root ganglia (DRG). However, the role of CCL-1 in the CNS and the effects on microglia remains unclear. Here we showed the multiple effects of CCL-1 on microglia. We first showed that CCR-8, a specific receptor for CCL-1, was expressed on primary cultured microglia, as well as on astrocytes and neurons, and was upregulated in the presence of CCL-1. CCL-1 at concentration of 1 ng/ml induced chemotaxis, increased motility at a higher concentration (100 ng/ml), and increased proliferation and phagocytosis of cultured microglia. CCL-1 also activated microglia morphologically, promoted mRNA levels for brain-derived neurotrophic factor (BDNF) and IL-6, and increased the release of nitrite from microglia. These indicate that CCL-1 has a role as a mediator in neuron-glia interaction, which may contribute to the development of neurological diseases, especially in neuropathic pain

  5. Effects of chemokine (C–C motif) ligand 1 on microglial function

    Energy Technology Data Exchange (ETDEWEB)

    Akimoto, Nozomi [Laboratory of Pathophysiology, Graduate School of Pharmaceutical Sciences, Kyushu University, 3-1-1 Maidashi, Higashi-ku, Fukuoka 812-8582 (Japan); Ifuku, Masataka [Laboratory of Integrative Physiology, Graduate School of Medicine, Kyushu University, 3-1-1 Maidashi, Higashi-ku, Fukuoka 812-8582 (Japan); Mori, Yuki [Laboratory of Pathophysiology, Graduate School of Pharmaceutical Sciences, Kyushu University, 3-1-1 Maidashi, Higashi-ku, Fukuoka 812-8582 (Japan); Noda, Mami, E-mail: noda@phar.kyushu-u.ac.jp [Laboratory of Pathophysiology, Graduate School of Pharmaceutical Sciences, Kyushu University, 3-1-1 Maidashi, Higashi-ku, Fukuoka 812-8582 (Japan)

    2013-07-05

    Highlights: •CCR8, a specific receptor for CCL-1, was expressed on primary cultured microglia. •Expression of CCR-8 in microglia was upregulated in the presence of CCL-1. •CCL-1 increased motility, proliferation and phagocytosis of cultured microglia. •CCL-1promoted BDNF and IL-6 mRNA, and the release of NO from microglia. •CCL-1 activates microglia and may contribute to the development of neuropathic pain. -- Abstract: Microglia, which constitute the resident macrophages of the central nervous system (CNS), are generally considered as the primary immune cells in the brain and spinal cord. Microglial cells respond to various factors which are produced following nerve injury of multiple aetiologies and contribute to the development of neuronal disease. Chemokine (C–C motif) ligand 1 (CCL-1), a well-characterized chemokine secreted by activated T cells, has been shown to play an important role in neuropathic pain induced by nerve injury and is also produced in various cell types in the CNS, especially in dorsal root ganglia (DRG). However, the role of CCL-1 in the CNS and the effects on microglia remains unclear. Here we showed the multiple effects of CCL-1 on microglia. We first showed that CCR-8, a specific receptor for CCL-1, was expressed on primary cultured microglia, as well as on astrocytes and neurons, and was upregulated in the presence of CCL-1. CCL-1 at concentration of 1 ng/ml induced chemotaxis, increased motility at a higher concentration (100 ng/ml), and increased proliferation and phagocytosis of cultured microglia. CCL-1 also activated microglia morphologically, promoted mRNA levels for brain-derived neurotrophic factor (BDNF) and IL-6, and increased the release of nitrite from microglia. These indicate that CCL-1 has a role as a mediator in neuron-glia interaction, which may contribute to the development of neurological diseases, especially in neuropathic pain.

  6. The Effects of Magnesium Ions on the Enzymatic Synthesis of Ligand-Bearing Artificial DNA by Template-Independent Polymerase

    Directory of Open Access Journals (Sweden)

    Yusuke Takezawa

    2016-06-01

    Full Text Available A metal-mediated base pair, composed of two ligand-bearing nucleotides and a bridging metal ion, is one of the most promising components for developing DNA-based functional molecules. We have recently reported an enzymatic method to synthesize hydroxypyridone (H-type ligand-bearing artificial DNA strands. Terminal deoxynucleotidyl transferase (TdT, a template-independent DNA polymerase, was found to oligomerize H nucleotides to afford ligand-bearing DNAs, which were subsequently hybridized through copper-mediated base pairing (H–CuII–H. In this study, we investigated the effects of a metal cofactor, MgII ion, on the TdT-catalyzed polymerization of H nucleotides. At a high MgII concentration (10 mM, the reaction was halted after several H nucleotides were appended. In contrast, at lower MgII concentrations, H nucleotides were further appended to the H-tailed product to afford longer ligand-bearing DNA strands. An electrophoresis mobility shift assay revealed that the binding affinity of TdT to the H-tailed DNAs depends on the MgII concentration. In the presence of excess MgII ions, TdT did not bind to the H-tailed strands; thus, further elongation was impeded. This is possibly because the interaction with MgII ions caused folding of the H-tailed strands into unfavorable secondary structures. This finding provides an insight into the enzymatic synthesis of longer ligand-bearing DNA strands.

  7. The effect of geometrical presentation of multimodal cation-exchange ligands on selective recognition of hydrophobic regions on protein surfaces.

    Science.gov (United States)

    Woo, James; Parimal, Siddharth; Brown, Matthew R; Heden, Ryan; Cramer, Steven M

    2015-09-18

    The effects of spatial organization of hydrophobic and charged moieties on multimodal (MM) cation-exchange ligands were examined by studying protein retention behavior on two commercial chromatographic media, Capto™ MMC and Nuvia™ cPrime™. Proteins with extended regions of surface-exposed aliphatic residues were found to have enhanced retention on the Capto MMC system as compared to the Nuvia cPrime resin. The results further indicated that while the Nuvia cPrime ligand had a strong preference for interactions with aromatic groups, the Capto MMC ligand appeared to interact with both aliphatic and aromatic clusters on the protein surfaces. These observations were formalized into a new set of protein surface property descriptors, which quantified the local distribution of electrostatic and hydrophobic potentials as well as distinguishing between aromatic and aliphatic properties. Using these descriptors, high-performing quantitative structure-activity relationship (QSAR) models (R(2)>0.88) were generated for both the Capto MMC and Nuvia cPrime datasets at pH 5 and pH 6. Descriptors of electrostatic properties were generally common across the four models; however both Capto MMC models included descriptors that quantified regions of aliphatic-based hydrophobicity in addition to aromatic descriptors. Retention was generally reduced by lowering the ligand densities on both MM resins. Notably, elution order was largely unaffected by the change in surface density, but smaller and more aliphatic proteins tended to be more affected by this drop in ligand density. This suggests that modulating the exposure, shape and density of the hydrophobic moieties in multimodal chromatographic systems can alter the preference for surface exposed aliphatic or aromatic residues, thus providing an additional dimension for modulating the selectivity of MM protein separation systems. PMID:26292626

  8. Improved Ligand-Field Theory with Effect of Electron-Phonon Interaction

    Science.gov (United States)

    Ma, Dong-Ping; Chen, Ju-Rong

    2005-03-01

    Traditional ligand-field theory has to be improved by taking into account both ``pure electronic'' contribution and electron-phonon interaction one (including lattice-vibrational relaxation energy). By means of improved ligand-field theory, R1, R2, R'3, R'2, and R'1 lines, U band, ground-state zero-field-splitting (GSZFS), and ground-state g factors of ruby and/or GSGG: Cr3+ as well as thermal shifts of GSZFS, R1 line and R2 line of ruby have been calculated. The results are in very good agreement with the experimental data. Moreover, it is found that the value of cubic-field parameter given by traditional ligand-field theory is inappropriately large. For thermal shifts of GSZFS, R1 line and R2 line of ruby, several conclusions have also been obtained.

  9. Improved Ligand-Field Theory with Effect of Electron-Phonon Interaction

    Institute of Scientific and Technical Information of China (English)

    MA Dong-Ping; CHEN Ju-Rong

    2005-01-01

    Traditional ligand-field theory has to be improved by taking into account both "pure electronic" contribution and electron-phonon interaction one (including lattice-vibrational relaxation energy). By means of improved ligand-field theory, R1, R2, R'3, R'2, and R'1 lines, U band, ground-state zero-field-splitting (GSZFS), and ground-state g factors of ruby and/or GSGG: Cr3+ as well as thermal shifts of GSZFS, R1 line and R2 line of ruby have been calculated.The results are in very good agreement with the experimental data. Moreover, it is found that the value of cubic-field parameter given by traditional ligand-field theory is inappropriately large. For thermal shifts of GSZFS, R1 line and R2 line of ruby, several conclusions have also been obtained.

  10. SPOT-Ligand: Fast and effective structure-based virtual screening by binding homology search according to ligand and receptor similarity.

    Science.gov (United States)

    Yang, Yuedong; Zhan, Jian; Zhou, Yaoqi

    2016-07-01

    Structure-based virtual screening usually involves docking of a library of chemical compounds onto the functional pocket of the target receptor so as to discover novel classes of ligands. However, the overall success rate remains low and screening a large library is computationally intensive. An alternative to this "ab initio" approach is virtual screening by binding homology search. In this approach, potential ligands are predicted based on similar interaction pairs (similarity in receptors and ligands). SPOT-Ligand is an approach that integrates ligand similarity by Tanimoto coefficient and receptor similarity by protein structure alignment program SPalign. The method was found to yield a consistent performance in DUD and DUD-E docking benchmarks even if model structures were employed. It improves over docking methods (DOCK6 and AUTODOCK Vina) and has a performance comparable to or better than other binding-homology methods (FINDsite and PoLi) with higher computational efficiency. The server is available at http://sparks-lab.org. © 2016 Wiley Periodicals, Inc. PMID:27074979

  11. Configuration Control in the Synthesis of Homo- and Heteroleptic Bis(oxazolinylphenolato/thiazolinylphenolato) Chelate Ligand Complexes of Oxorhenium(V): Isomer Effect on Ancillary Ligand Exchange Dynamics and Implications for Perchlorate Reduction Catalysis.

    Science.gov (United States)

    Liu, Jinyong; Wu, Dimao; Su, Xiaoge; Han, Mengwei; Kimura, Susana Y; Gray, Danielle L; Shapley, John R; Abu-Omar, Mahdi M; Werth, Charles J; Strathmann, Timothy J

    2016-03-01

    This study develops synthetic strategies for N,N-trans and N,N-cis Re(O)(LO-N)2Cl complexes and investigates the effects of the coordination spheres and ligand structures on ancillary ligand exchange dynamics and catalytic perchlorate reduction activities of the corresponding [Re(O)(LO-N)2](+) cations. The 2-(2'-hydroxyphenyl)-2-oxazoline (Hhoz) and 2-(2'-hydroxyphenyl)-2-thiazoline (Hhtz) ligands are used to prepare homoleptic N,N-trans and N,N-cis isomers of both Re(O)(hoz)2Cl and Re(O)(htz)2Cl and one heteroleptic N,N-trans Re(O)(hoz)(htz)Cl. Selection of hoz/htz ligands determines the preferred isomeric coordination sphere, and the use of substituted pyridine bases with varying degrees of steric hindrance during complex synthesis controls the rate of isomer interconversion. The five corresponding [Re(O)(LO-N)2](+) cations exhibit a wide range of solvent exchange rates (1.4 to 24,000 s(-1) at 25 °C) and different LO-N movement patterns, as influenced by the coordination sphere of Re (trans/cis), the noncoordinating heteroatom on LO-N ligands (O/S), and the combination of the two LO-N ligands (homoleptic/heteroleptic). Ligand exchange dynamics also correlate with the activity of catalytic reduction of aqueous ClO4(-) by H2 when the Re(O)(LO-N)2Cl complexes are immobilized onto Pd/C. Findings from this study provide novel synthetic strategies and mechanistic insights for innovations in catalytic, environmental, and biomedical research.

  12. Ligand modeling and design

    Energy Technology Data Exchange (ETDEWEB)

    Hay, B.P. [Pacific Northwest National Lab., Richland, WA (United States)

    1997-10-01

    The purpose of this work is to develop and implement a molecular design basis for selecting organic ligands that would be used in the cost-effective removal of specific radionuclides from nuclear waste streams. Organic ligands with metal ion specificity are critical components in the development of solvent extraction and ion exchange processes that are highly selective for targeted radionuclides. The traditional approach to the development of such ligands involves lengthy programs of organic synthesis and testing, which in the absence of reliable methods for screening compounds before synthesis, results in wasted research effort. The author`s approach breaks down and simplifies this costly process with the aid of computer-based molecular modeling techniques. Commercial software for organic molecular modeling is being configured to examine the interactions between organic ligands and metal ions, yielding an inexpensive, commercially or readily available computational tool that can be used to predict the structures and energies of ligand-metal complexes. Users will be able to correlate the large body of existing experimental data on structure, solution binding affinity, and metal ion selectivity to develop structural design criteria. These criteria will provide a basis for selecting ligands that can be implemented in separations technologies through collaboration with other DOE national laboratories and private industry. The initial focus will be to select ether-based ligands that can be applied to the recovery and concentration of the alkali and alkaline earth metal ions including cesium, strontium, and radium.

  13. Forced Transverse Vibration of a Closed Double Single-Walled Carbon Nanotube System Containing a Fluid with Effect of Compressive Axial Load

    Directory of Open Access Journals (Sweden)

    Mehrdad Nasirshoaibi

    2015-01-01

    Full Text Available Based on the Rayleigh beam theory, the forced transverse vibrations of a closed double single-walled carbon nanotube (SWCNT system containing a fluid with a Pasternak layer in-between are investigated. It is assumed that the two single-walled carbon nanotubes of the system are continuously joined by a Pasternak layer and both sides of SWCNTs containing a fluid are closed. The dynamic responses of the system caused by arbitrarily distributed continuous loads are obtained. The effect of compressive axial load on the forced vibrations of the double single-walled carbon nanotube system is discussed for one case of particular excitation loading. The properties of the forced transverse vibrations of the system are found to be significantly dependent on the compressive axial load. The steady-state vibration amplitudes of the SWCNT decrease with increasing of length of SWCNT. Vibrations caused by the harmonic exciting forces are discussed, and conditions of resonance and dynamic vibration absorption are formulated. The SWCNT-type dynamic absorber is a new concept of a dynamic vibration absorber (DVA, which can be applied to suppress excessive vibrations of corresponding SWCNT systems.

  14. Effects of Temperature and Axial Strain on Four-Wave Mixing Parametric Frequencies in Microstructured Optical Fibers Pumped in the Normal Dispersion Regime

    Directory of Open Access Journals (Sweden)

    Javier Abreu-Afonso

    2014-10-01

    Full Text Available A study of the effect of temperature and axial strain on the parametric wavelengths produced by four-wave mixing in microstructured optical fibers is presented. Degenerate four-wave mixing was generated in the fibers by pumping at normal dispersion, near the zero-dispersion wavelength, causing the appearance of two widely-spaced four-wave mixing spectral bands. Temperature changes, and/or axial strain applied to the fiber, affects the dispersion characteristics of the fiber, which can result in the shift of the parametric wavelengths. We show that the increase of temperature causes the signal and idler wavelengths to shift linearly towards shorter and longer wavelengths, respectively. For the specific fiber of the experiment, the band shift at rates ­–0.04 nm/ºC and 0.3 nm/ºC, respectively. Strain causes the parametric bands to shift in the opposite way. The signal band shifted 2.8 nm/me and the idler -5.4 nm/me. Experimental observations are backed by numerical simulations.

  15. Reactivity and effectiveness of traditional and novel ligands for multi-micronutrient fertilization in a calcareous soil

    OpenAIRE

    López-Rayo, Sandra; Nadal, Paloma; Lucena, Juan J.

    2015-01-01

    This study compares the effectiveness of multi-micronutrient formulations containing iron (Fe), manganese (Mn), and zinc (Zn) with traditional (EDTA, DTPA, HEEDTA, and EDDHAm) or novel chelates (o,p-EDDHA, S,S-EDDS, and IDHA) and natural complexing agents (gluconate and lignosulfonate). The stability and reactivity of the formulations were studied on batch experiments with calcareous soil and by speciation modeling. Formulations containing traditional ligands maintained higher Mn but lower Zn...

  16. The Effects of Exogenous and Endogenous Ligands of the Aryl Hydrocarbon Receptor on the Activation of Autoimmune Diabetes

    OpenAIRE

    Abu-Rizq, Hana'A

    2012-01-01

    The aryl-hydrocarbon receptor (AhR) is an important receptor found in immune cells. Itfunctions as a detector of environmental toxins, naturally occurring dietary products, andendogenous tryptophan derivatives for induction of gene transcription responses. Previousreports have implicated stimulation of AhR by various ligands in promoting T cellactivation or regulatory function, with effects on autoimmune disease models. Also, effectsof Ah toxins or natural products on increasing or suppressin...

  17. Inclusion complexes of poly-. beta. -cyclodextrin: a model for pressure effects upon ligand-protein complexes

    Energy Technology Data Exchange (ETDEWEB)

    Torgerson, P.M.; Drickamer, H.G.; Weber, G.

    1979-07-10

    Certain protein-ligand complexes are destabilized by application of pressures of the order of 5 to 10 kbar while others are stabilized. This divergent behavior is attributed to differences in compressibility of the protein binding sites. Pressure-stabilized binding is thought by us to be characteristic of soft binding sites, sites in which rotation about backbone bonds permits reduction of the site dimensions under pressure. In contradistinction, hard binding sites do not decrease their size when pressure is applied. As a model for this latter kind we have measured the changes in equilibrium with pressure of complexes of poly-..beta..-cyclodextrin with two fluorescent probes: 8-anilinonaphthalene-1-sulfonate and 6-propionyl-2-(dimethylamino)naphthalene. The standard volume change upon formation of the complexes at 1 atm is similar in both (+9.3 mL/mol), and as expected the incompressibility of the cyclodextrin rings results in a site from which the probes are dissociated by pressure. On the assmption of incompressibility of the binding site, the experimental data permit the calculation of the pressure vs volume curves (compressibility curves) for the probes molecularly dispersed in water. These curves are in broad agreement with those of liquid aliphatic and aromatic hydrocarbons in the low-pressure range (1 to 4 kbar) but indicate a reduced compressibility at the higher pressures. Considerations of relative compressibility offer a quantitative alternative to the usual qualitative discussion of the effects of high pressures upon proteins in terms of the participation of hydrophobic and other bonds.

  18. Ligand substitution reactions of a phenolic quinolyl hydrazone; oxidovanadium (IV complexes

    Directory of Open Access Journals (Sweden)

    Seleem Hussein S

    2011-08-01

    Full Text Available Abstract Background Quinoline ring has therapeutic and biological activities. Quinolyl hydrazones constitute a class of excellent chelating agents. Recently, the physiological and biological activities of quinolyl hydrazones arise from their tendency to form metal chelates with transition metal ions. In this context, we have aimed to study the competency effect of a phenolic quinolyl hydrazone (H2L; primary ligand with some auxiliary ligands (Tmen, Phen or Oxine; secondary ligands towards oxidovanadium (IV ions. Results Mono- and binuclear oxidovanadium (IV - complexes were obtained from the reaction of a phenolic quinolyl hydrazone with oxidovanadium (IV- ion in absence and presence of N,N,N',N'- tetramethylethylenediamine (Tmen, 1,10-phenanthroline (Phen or 8-hydroxyquinoline (Oxine. The phenolic quinolyl hydrazone ligand behaves as monobasic bidentate (NO- donor with O- bridging. All the obtained complexes have the preferable octahedral geometry except the oxinato complex (2 which has a square pyramid geometry with no axial interaction; the only homoleptic complex in this study. Conclusion The ligand exchange (substitution/replacement reactions reflect the strong competency power of the auxiliary aromatic ligands (Phen/Oxine compared to the phenolic quinolyl hydrazone (H2L towards oxidovanadium (IV ion; (complexes 2 and 3. By contrast, in case of the more flexible aliphatic competitor (Tmen, an adduct was obtained (4. The obtained complexes reflect the strength of the ligand field towards the oxidovanadium (IV- ion; Oxine or Phen >> phenolic hydrazone (H2L > Tmen.

  19. Solvent effect on thermodynamics of Ag(I) coordination to tripodal polypyridine ligands

    DEFF Research Database (Denmark)

    Del Piero, Silvia; Melchior, Andrea; Menotti, Davide;

    2009-01-01

      An investigation on the thermodynamics of complex formation between Ag(I) ion and different tripodal ligands (tris[(2-pyridyl)methyl]amine) (TPA) and 6,6'-bis[bis(2-pyridylmethyl)aminomethyl]-2,2'-bipyridine (BTPA) has been carried out in the aprotic solvents dimethylsulfoxide (DMSO) and dimeth...

  20. THERMAL EFFECTIVENESS OF THE GAS FLOW VORTICAL HEATRELEASE INTENSIFICATION AT AXIAL AND TRANSVERSAL FLOWING-AROUND THE ROUND-TUBULAR SURFACES Part 2

    Directory of Open Access Journals (Sweden)

    V. B. Kuntysh

    2015-01-01

    Full Text Available The paper demonstrates the fact that in valuating the actual heat efficiency from utilizing the vortical heat-release intensification it is necessary to account for the increase of heatreleasing area of the tube with the corresponding lacunae (hollows, lunules. It may vary from 4 to 280 % as a function of their geometrical parameters which causes heat-release increasing with its simultaneous growth from vortex formation in the boundary-layer flow by the swirls generated by lunule turbulizers. For the tube of axial flow-around with hollows applied on the outer surface the vortex intensification enhances the thermal effectiveness up to 1,39 times, and in the case of the transversal flow-around tube banks with lunuled tube outer surface it does not exceed 29 % at Re = 5000. With Re number growing to 14000 the energy effect tangibly declines to 6 %.The thermal effectiveness of the vortex intensification with spherical lunules on the tube inside surface and the air moving inside does not exceed 13 % in the interval Re = (1−2 ⋅ 104 , which is distinctive for air the preheaters of steam-boilers. However, a greater energy effect (up to 33 % for the axial flowing is attained from emerging saliences on the tube inside surface beneath the spherical lacunae on the outside. The authors establish that employing discrete roughness in the form of transverse circular saliences (diaphragms allows attaining much greater heat-emission intensification (up to 70 % in the interval of Re = (10−100 ⋅ 103 as compared to the smooth tube. The paper shows that physical principles of the heat-emission vortex intensification by way of lunuling the round tubular surfaces differentiate from those applying artificial limited roughness in the form of pyramid frusta on the tube outside surfaces flowed around by the transverse flow. 

  1. On renormalization of axial anomaly

    International Nuclear Information System (INIS)

    It is shown that multiplicative renormalization of the axial singlet current results in renormalization of the axial anomaly in all orders of perturbation theory. It is a necessary condition for the Adler - Bardeen theorem being valid. 10 refs.; 2 figs

  2. On the effects of turbine geometry on the far wake dynamics of an axial flow hydrokinetic turbine

    Science.gov (United States)

    Sotiropoulos, Fotis; Yang, Xiaolei; Kang, Seokkoo

    2013-11-01

    In large-eddy simulation (LES) of multi-turbine arrays actuator disk (AD) or actuator line (AL) models are employed to simulate individual turbines. Such parameterizations do not take into account the details of the turbine geometry and, therefore, cannot be expected to accurately resolve the flow in the near wake. We investigate the performance of AD and AL models by comparing their predictions with laboratory measurements and with LES resolving the geometrical details of the turbine. We simulate the flow past an axial flow hydrokinetic turbine in a fully-developed turbulent flow in an open channel using: turbine-geometry resolving LES (LES-TG) and LES-AD and LES-AL parameterizations. We show that LES-TG reveals very complex large-scale dynamics in the near wake, driven by the interaction of a counter-rotating to the turbine hub vortex and the top-tip shear layer, which appears to influence both the mean flow characteristics and the intensity of wake meandering several rotor diameters downstream. The LES-AD and LES-AL results cannot capture the geometry-induced complex near wake phenomena and yield flows that exhibit important differences with the LES-TG results in the far wake. The mechanisms that give rise to and modeling implications of these differences will be discussed. This work was supported by Department of Energy DOE (DE-EE0002980 and DE-EE0005482) and Xcel Energy through the Renewable Development Fund (grant RD3-42). Computational resources were provided by the University of Minnesota Supercomputing Institute.

  3. Establishing the Family of Diruthenium Water Oxidation Catalysts Based on the Bis(bipyridyl)pyrazolate Ligand System.

    Science.gov (United States)

    Neudeck, Sven; Maji, Somnath; López, Isidoro; Dechert, Sebastian; Benet-Buchholz, Jordi; Llobet, Antoni; Meyer, Franc

    2016-03-01

    A bis(bipyridyl)pyrazolate ((Me)bbp(-)) has recently been introduced as a rugged dinucleating, bis(tridentate) ligand for the formation of efficient diruthenium water oxidation catalysts (J. Am. Chem. Soc. 2014, 136, 24-27). Now, detailed protocols for the synthesis of a whole family of such dinuclear ruthenium complexes [{Ru(pyR(2))2}2(μ-(R1)bbp)(X,Y)](2+) based on the bis(bipyridyl)pyrazolate scaffold are reported. The isolation of a synthetic key intermediate allowed the straightforward introduction of different pyridines as axial ligands. Thereby, a set of complexes with different substituents at the pyrazolate backbone (R(1) = Br, H, Me), different pyridines as axial ligand (R(2) = H, NMe2, SO3), and different (non)bridging units in the in,in-position (X,Y = Cl, H2O, OAc) has been prepared and thoroughly characterized. Complexes of the type [{Ru(pyR(2))2}2(μ-(R1)bbp)(μ-OAc)](2+), with an exogenous acetato bridge, have been used as catalyst precursors in catalytic water oxidation experiments with a sacrificial oxidant. The effect of substitution on the pyrazole core of the (R1)bbp(-) ligand as well as on the pyridine ligands on both electrochemistry and catalytic activity has been systematically investigated. The catalyst stability, reflected by the turnover number, is crucially determined by the substituent at the pyrazolate ligand (R(1) = Me > H > Br). In contrast, the axial pyridine ligands modulate the rate of the catalytic process, expressed by the initial turnover frequency (R(2) = H > NMe2H(+)). PMID:26894408

  4. Advantages and effects of nitrogen doping into the central channel of plasma in axially viewed-inductively coupled plasma optical emission spectrometry

    International Nuclear Information System (INIS)

    Graphical abstract: -- Highlights: •Addition of N2 to the nebulizer gas used in axially viewed-ICP OES is investigated. •A small flow of N2 (20 mL min−1) increases plasma robustness. •Addition of N2 through the nebulizer gas affects energy transfer in the ICP. •Matrix effects are mitigated by adding N2 and the ICP performance is maintained. -- Abstract: The effects and benefits of N2 addition to the central channel of the ICP through the nebulizer gas used in ICP OES with axial view configuration were investigated in the present study. The N2 flow rate, nebulizer gas flow rate, RF power and sample uptake rate were evaluated and compared for two sample introduction systems (pneumatic nebulization/aerosol desolvation and conventional pneumatic nebulization). It was observed that N2 did not affect solution nebulization and aerosol transport but affects the ICP characteristics. The higher thermal conductivity of N2 (in comparison with Ar) changes energy distribution in the ICP, observed by monitoring the signals of Ar emission lines and sodium emission. The ratio Mg(II)-280.270 nm/Mg(I)-285.213 nm was utilized as a diagnostic tool for plasma robustness. The addition of N2 (20 mL min−1) increased plasma robustness significantly and mitigated effects caused by Na, K and Ca. For 40 spectral lines evaluated, it was observed that the emission signals of ionic spectral lines were in general more affected by N2 than those of atomic spectral lines. Detection limits, precision, sensitivity and linearity of calibration curves obtained using N2-Ar-ICP were almost similar to those obtained using Ar-ICP. The analysis of 5 different reference materials revealed that accuracy was not degraded by adding N2 to the Ar-ICP

  5. Structural criteria for the rational design of selective ligands. 2. Effect of alkyl substitution on metal ion complex stability with ligands bearing ethylene-bridged ether donors

    Energy Technology Data Exchange (ETDEWEB)

    Hay, B.P.; Zhang, D.; Rustad, J.R. [Pacific Northwest National Laboratory, Richland, WA (United States)

    1996-04-24

    A novel approach is presented for the application and interpretation of molecular methanics calculations in ligand structural design. The methodology yields strain energies that (i) provide a yardstick for the measurements of ligand binding site organization for metal ion complexation and (ii) allow the comparison of any two ligands independent of either the number and type of donor atoms or the identity of the metal ion. Application of this methodology is demonstrated in a detailed examination of the influence of alkyl substitution on the structural organization of ethylene-bridged, bidentate, ether donor ligands for the alkali and alkaline earth cations. Nine cases are examined, including the unsubstituted ethylene bridge (dimethoxyethane), all possible arrangements of individual alkyl groups (monoalkylation, gem-dialkylation, meso-dialkylation, d,l-dialkylation, trialkylation, and tetraalkylation), and both cis and trans attachments of the cyclohexyl group. The calculated degree of binding site organization for metal ion complexation afforded by these connecting structures is shown to correlate with known changes in complex stability caused by alkyl substitution of crown ether macrocycles.

  6. Lanthanide Tetrazolate Complexes Combining Single-Molecule Magnet and Luminescence Properties: The Effect of the Replacement of Tetrazolate N3 by β-Diketonate Ligands on the Anisotropy Energy Barrier.

    Science.gov (United States)

    Jiménez, Juan-Ramón; Díaz-Ortega, Ismael F; Ruiz, Eliseo; Aravena, Daniel; Pope, Simon J A; Colacio, Enrique; Herrera, Juan Manuel

    2016-10-01

    Three new sets of mononuclear Ln(III) complexes of general formulas [LnL3 ]⋅CH3 OH [Ln(III) =Yb (1), Er (2), Dy (3), Gd (4), and Eu (5)], [LnL2 (tmh)(CH3 OH)]⋅n H2 O⋅m CH3 OH [Ln(III) =Yb (1 b), Er (2 b), Dy (3 b), Gd (4 b)], and [LnL2 (tta)(CH3 OH)]⋅CH3 OH [Ln(III) =Yb (1 c), Er (2 c), Dy (3 c), Gd (4 c)] were prepared by the reaction of Ln(CF3 SO3 )⋅n H2 O salts with the tridentate ligand 2-(tetrazol-5-yl)-1,10-phenanthroline (HL) and, for the last two sets, additionally with the β-diketonate ligands 2,2,6,6-tetramethylheptanoate (tmh) and 2-thenoyltrifluoroacetonate (tta), respectively. In the [LnL3 ]⋅CH3 OH complexes the Ln(III) ions are coordinated to three phenanthroline tetrazolate ligands with an LnN9 coordination sphere. Dynamic ac magnetic measurements on 1-3 reveal that these complexes only exhibit single-molecule magnet (SMM) behavior when an external dc magnetic field is applied, with Ueff values of 11.7 K (1), 16.0 K (2), and 20.2 K (3). When the tridentate phenanthroline tetrazolate ligand is replaced by one molecule of methanol and the β-diketonate ligand tmh (1 b-3 b) or tta (1 c-3 c), a significant increase in Ueff occurs and, in the case of the Dy(III) complexes 3 b and 3 c, out-of-phase χ'' signals below 15 and 10 K, respectively, are observed in zero dc magnetic field. CASSCF+RASSI ab initio calculations performed on the Dy(III) complexes support the experimental results. Thus, for 3 the ground Kramers' doublet is far from being axial and the first excited state is found to be very close in energy to the ground state, so the relaxation barrier in this case is almost negligible. Conversely, for 3 b and 3 c, the ground Kramers' doublet is axial with a small quantum tunneling of the magnetization, and the energy difference between the ground and first Kramers' doublets is much higher, which allows these compounds to behave as SMMs at zero field. Moreover, these calculations support the

  7. Studies of Iron-Porphyrin Complexes with Different Axial Ligands by Both Spin-Restrict and Spin-Polarized Density Functional Reactivity Theory%连接不同轴向配体铁卟啉体系的自旋非极化和自旋极化密度泛函活性理论研究

    Institute of Scientific and Technical Information of China (English)

    吴文杰; 张晓青; 惠华英; 李龙; 黄莺

    2015-01-01

    Heme is a key cofactor of hemoproteins in which porphyrin is often found to be preferen-tially metallated by an iron cation.Density functional reactivity theory ( DFRT ) descriptors and their spin-polarized version have been previously applied to understand the metal-binding specificity of porphy-rin in the literature.It was found that the iron-porphyrin complex significantly differs in many aspects from porphyrin complexes with other metal cations.In this study, we employ DFRT and its spin-polarized version to investigate the reactivity for a series of small ligands axially bonded to the iron-porphyrin com-plex with the general formula of L-Fe(Ⅱ)-porphyrin, where L=SMe, SHMe, 1H-imidazole, imidazol-1-ide, OH, H2 O, H2 O2 , CO, NO, O2 , furan, isoindole, pyrrole, and pyridine.Both global and local DFRT descriptors were examined within this framework.We found that, from the analysis of DFRT and spin-polarized DFRT descriptors, CO is the ligand giving rise to the most stable Fe(Ⅱ)-prophyrin com-plex, which at the same time is less reactive than other systems.We also discovered substantial differ-ences in structural and reactivity descriptors between the systems with L=H2 O and SHMe systems as well as the systems with L=OH and SMe.Quantitative reactivity relationships have been revealed.These re-sults should help better understanding of the reactivity of heme bonding with different ligands for heme-containing enzymes and other metalloproteins alike.%血红素在许多生化反应中起着至关重要的作用,且血红素的核心为卟啉环配位铁离子。文献采用密度泛函活性理论及其自旋极化方法对卟啉环连接的金属离子的选择性进行了研究,发现卟啉环连接铁离子时其结构和活性与连接其他金属离子的体系有很大的差异。实验研究表明,轴向连接不同配体对体系的结构和活性有显著影响。本文采用密度泛函活性理论及其自旋极化方法对铁卟啉体系中铁离

  8. Evaluation of Aromatic Boronic Acids as Ligands for Measuring Diabetes Markers on Carbon Nanotube Field-Effect Transistors

    Directory of Open Access Journals (Sweden)

    Steingrimur Stefansson

    2012-01-01

    Full Text Available Biomolecular detections performed on carbon nanotube field-effect transistors (CNT-FETs frequently use reactive pyrenes as an anchor to tether bioactive ligands to the hydrophobic nanotubes. In this paper, we explore the possibility of directly using bioactive aromatic compounds themselves as CNT-FET ligands. This would be an efficient way to functionalize CNT-FETs since many aromatic compounds bind avidly to nanotubes, and it would also ensure that ligand-binding molecules would be brought in close proximity to the nanotubes. Using a model system consisting of pyrene, phenanthrene, naphthalene, or phenyl boronic acids immobilized on CNT-FET wafers, we show that all are able to bind glycated human serum albumin (gHSA, which is an important diabetes marker. Pyrene boronic acid proved to bind CNTs with the greatest apparent affinity as measured by gHSA impedance. Interestingly, gHSA CNT-FET signal intensity, which is proportional to amount of protein bound, remained essentially unchanged for all the boronic acids tested.

  9. The effect of heterocyclic S,S’-ligands on the electrochemical properties of some cobalt(III complexes in acid

    Directory of Open Access Journals (Sweden)

    V. M. JOVANOVIC

    2005-02-01

    Full Text Available Eight mixed-ligand cobalt(III complexes with the macrocyclic amine 1,4,8,11-tetraazacyclotetradecane (cyclam and a heterocyclic dithiocarbamate (Rdtc- i.e., morpholine- (Morphdtc, thiomorpholine- (Timdtc, piperazine- (Pzdtc, N-methylpiperazine-(Mepzdtc, piperidine- (Pipdtc, 2-, 3- or 4-methylpiperidine- (2-, 3- and 4-Mepipdtc carbodithionato-S,S ions, of the general formula [Co(cyclamRdtc](ClO42, were investigated in deoxygenated 0.1MHClO4 solutions. Cyclic voltammetry data at a glassy carbon (GC electrode demonstrate a redox reaction of cobalt(III from the complexes at potentials strongly influenced by the presence of different heterocyclic Rdtc- ligands. In this respect, the complexes were separated into two groups: the first, with a heteroatom O, S or N in the heterocyclic ring, and the second, with a methyl group on the piperidine ring of the Rdtc- ligand. Anodic polarization of an Fe electrode in the presence of the complexes shows their influence not only on the dissolution of iron but also on the hydrogen evolution reactions and on this basis complexes the complexes could be divided into the same two groups. It was found that the weaker the inhibiting effect of the free heterocyclic amines is, the significantly higher is the efficiency of the corresponding complexes.

  10. Multiple ligand simultaneous docking (MLSD): A novel approach to study the effect of inhibitors on substrate binding to PPO.

    Science.gov (United States)

    Raghavendra, S; Aditya Rao, S J; Kumar, Vadlapudi; Ramesh, C K

    2015-12-01

    Multiple ligand simultaneous docking, a computational approach is used to study the concurrent interactions between substrate and the macromolecule binding together in the presence of an inhibitor. The present investigation deals with the study of the effect of different inhibitors on binding of substrate to the protein Polyphenoloxidase (PPO). The protein was isolated from Mucuna pruriens and confirmed as tyrosinases involved in L-DOPA production. The activity was measured using different inhibitors at different concentrations taking catechol as substrate. A high-throughput binding study was conducted to compare the binding orientations of individual ligands and multiple ligands employing Autodock 4.2. The results of single substrate docking showed a better binding of urea with the binding energy of -3.48 kJ mol(-1) and inter molecular energy of -3.48 kJ mol(-1) while the results of MLSD revealed that ascorbic acid combined with the substrate showed better inhibition with a decreased binding energy of -2.37 kJ mol(-1). PMID:26414950

  11. Ligand effects on the structures of extended networks of dicyanamide-containing transition-metal ions.

    Science.gov (United States)

    Armentano, Donatella; De Munno, Giovanni; Guerra, Francesca; Julve, Miguel; Lloret, Francesc

    2006-06-12

    The structural characterization of a series of complexes of formula [M(dca)2L]n, where dca = dicyanamide, L = 1,10-phenanthroline (phen) [1-4] and 2,9-dimethylphenanthroline (2,9-dmphen) [9-12], and M = Mn (1 and 9), Fe (2 and 10), Co (3 and 11), and Ni (4 and 12), has revealed the effect of the presence of the methyl substituents of L on the resulting network. The structure of [Mn(dca)2(phen)]n (1), which is identical to those of 2-4, together with the investigation of its magnetic properties in the temperature range of 77-300 K were reported elsewhere. The use of the 4,7-dimethylphenanthroline (4,7-dmphen) as the co-ligand yielded a series of compounds of formula [M(dca)2(4,7-dmphen)]n [M = Mn (5), Fe (6), Co (7), and Ni (8)], which are isostructural with 1-4. Compounds containing phen (1-4) and 4,7-dmphen (5-8) are made of two-dimensional grids of metal atoms, each metal atom being linked to three other metal centers through single (three metal atoms involved) and double (two metal atoms involved) dca bridges exhibiting the mu-1,5 coordination mode. The isostructural complexes [M(dca)2(2,9-dmphen)]n (9-12) also have a sheetlike structure, the metal atoms in each layer being linked by two single and one double mu-1,5-dca units, as in 1-8. However, the topology of the network in 9-12 is different from that in 1-8 because of the different arrangement of the two single mu-1,5 dca bridges: cis in 1-8 versus trans in 9-12. The magnetic study of compounds 1-12 in the temperature range of 1.9-290 K has revealed the occurrence of weak ferromagnetic (M = Ni) and antiferromagnetic interactions (M = Mn, Fe, and Co). The different magnetic behavior in 1-12 was analyzed in the light of their structures, and the values of the magnetic interactions were compared to those of related systems.

  12. An Effective Strategy To Construct Novel Polyoxometalate-Based Hybrids by Deliberately Controlling Organic Ligand Transformation In Situ.

    Science.gov (United States)

    Wang, Xiu-Li; Zhang, Rui; Wang, Xiang; Lin, Hong-Yan; Liu, Guo-Cheng

    2016-07-01

    Deliberately controlling organic ligand transformation in situ has remained a challenge for the construction of polyoxometalate (POM)-based inorganic-organic hybrids. In this work, four POM-based hybrids assembled from an in situ bifurcating organic ligand-[Cu2(DIBA)4](H3PMo12O40)·6H2O (1), [Cu2(DIBA)4](H4SiW12O40)·6H2O (2), [Ag(HDIBA)2](H2PMo12O40)·2H2O (3), [Ag3(HDIBA)2(H2O)][(P2W18O62)1/2]·4H2O (4) (DIBAH = 3,5-di(1H-imidazol-1-yl) benzoic acid)-have been designed and obtained under hydrothermal conditions. Compounds 1 and 2 are isostructural, displaying a three-dimensional (3D) 2-fold interpenetrating framework with two types of channels, and the bigger channels are occupied by Keggin polyoxoanions and crystallization water molecules, but only crystallization water molecules in the smaller ones. Compound 3 displays a 3D supramolecular structure constructed from {Ag(HDIBA)2} segments and PMo12O40(3-) polyoxoanions through hydrogen bonding interactions. Compound 4 shows a 3D 2-fold interpenetrating framework based on (3, 3, 4)-connected network, which is constructed from {Ag3(HDIBA)2}n chains and P2W18O62(6-) polyoxoanions as linkers. The DIBAH ligand was generated in situ from 3,5-di(1H-imidazol-1-yl)benzonitrile by deliberate design, which illustrates that the strategy to construct novel POM-based hybrids by controlling ligand transformation in situ is rational and feasible. In addition, the effects of the central metal and POMs on the structures of the target compounds were discussed. Finally, the electrochemical and photocatalytic properties of compounds 1-4 have been investigated in this paper. PMID:27322656

  13. Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulation.

    Science.gov (United States)

    Su, Ji-Guo; Zhao, Shu-Xin; Wang, Xiao-Feng; Li, Chun-Hua; Li, Jing-Yuan

    2016-08-01

    Regulation of the mechanical properties of proteins plays an important role in many biological processes, and sheds light on the design of biomaterials comprised of protein. At present, strategies to regulate protein mechanical stability focus mainly on direct modulation of the force-bearing region of the protein. Interestingly, the mechanical stability of GB1 can be significantly enhanced by the binding of Fc fragments of human IgG antibody, where the binding site is distant from the force-bearing region of the protein. The mechanism of this long-range allosteric control of protein mechanics is still elusive. In this work, the impact of ligand binding on the mechanical stability of GB1 was investigated using steered molecular dynamics simulation, and a mechanism underlying the enhanced protein mechanical stability is proposed. We found that the external force causes deformation of both force-bearing region and ligand binding site. In other words, there is a long-range coupling between these two regions. The binding of ligand restricts the distortion of the binding site and reduces the deformation of the force-bearing region through a long-range allosteric communication, which thus improves the overall mechanical stability of the protein. The simulation results are very consistent with previous experimental observations. Our studies thus provide atomic-level insights into the mechanical unfolding process of GB1, and explain the impact of ligand binding on the mechanical properties of the protein through long-range allosteric regulation, which should facilitate effective modulation of protein mechanical properties. PMID:27444879

  14. Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulation.

    Science.gov (United States)

    Su, Ji-Guo; Zhao, Shu-Xin; Wang, Xiao-Feng; Li, Chun-Hua; Li, Jing-Yuan

    2016-08-01

    Regulation of the mechanical properties of proteins plays an important role in many biological processes, and sheds light on the design of biomaterials comprised of protein. At present, strategies to regulate protein mechanical stability focus mainly on direct modulation of the force-bearing region of the protein. Interestingly, the mechanical stability of GB1 can be significantly enhanced by the binding of Fc fragments of human IgG antibody, where the binding site is distant from the force-bearing region of the protein. The mechanism of this long-range allosteric control of protein mechanics is still elusive. In this work, the impact of ligand binding on the mechanical stability of GB1 was investigated using steered molecular dynamics simulation, and a mechanism underlying the enhanced protein mechanical stability is proposed. We found that the external force causes deformation of both force-bearing region and ligand binding site. In other words, there is a long-range coupling between these two regions. The binding of ligand restricts the distortion of the binding site and reduces the deformation of the force-bearing region through a long-range allosteric communication, which thus improves the overall mechanical stability of the protein. The simulation results are very consistent with previous experimental observations. Our studies thus provide atomic-level insights into the mechanical unfolding process of GB1, and explain the impact of ligand binding on the mechanical properties of the protein through long-range allosteric regulation, which should facilitate effective modulation of protein mechanical properties.

  15. Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding

    Science.gov (United States)

    Weber, Cédric; O'Regan, David D.; Hine, Nicholas D. M.; Littlewood, Peter B.; Kotliar, Gabriel; Payne, Mike C.

    2013-03-01

    We propose a mechanism for binding of diatomic ligands to heme based on a dynamical orbital selection process. This scenario may be described as bonding determined by local valence fluctuations. We support this model using linear-scaling first-principles calculations, in combination with dynamical mean-field theory, applied to heme, the kernel of the hemoglobin metalloprotein central to human respiration. We find that variations in Hund’s exchange coupling induce a reduction of the iron 3d density, with a concomitant increase of valence fluctuations. We discuss the comparison between our computed optical absorption spectra and experimental data, our picture accounting for the observation of optical transitions in the infrared regime, and how the Hund’s coupling reduces, by a factor of 5, the strong imbalance in the binding energies of heme with CO and O2 ligands.

  16. Effects of ligands with different water solubilities on self-assembly and properties of targeted nanoparticles

    OpenAIRE

    Valencia, Pedro M.; Hanewich-Hollatz, Mikhail H.; Gao, Weiwei; Karim, Fawziya; Langer, Robert; Karnik, Rohit; Farokhzad, Omid C.

    2011-01-01

    The engineering of drug-encapsulated targeted nanoparticles (NPs) has the potential to revolutionize drug therapy. A major challenge for the smooth translation of targeted NPs to the clinic has been developing methods for the prediction and optimization of the NP surface composition, especially when targeting ligands (TL) of different chemical properties are involved in the NP self-assembly process. Here we investigated the self-assembly and properties of two different targeted NPs decorated ...

  17. The effect of sewage effluent on trace metal speciation: implications for the biotic ligand model approach

    OpenAIRE

    Constantino, Carlos

    2013-01-01

    This thesis was submitted for the degree of Doctor of Philosophy and was awarded by Brunel University This research examined the suitability of the biotic ligand model (BLM) approach for assessing environmental risk in surface waters consisting substantially of treated sewage effluent, and the implications of its use within a compliance-based regulatory framework aimed at controlling discharges of metals into the aquatic environment. The results from a series of Daphnia magna acute copp...

  18. Dissecting allosteric effects of activator-coactivator complexes using a covalent small molecule ligand.

    Science.gov (United States)

    Wang, Ningkun; Lodge, Jean M; Fierke, Carol A; Mapp, Anna K

    2014-08-19

    Allosteric binding events play a critical role in the formation and stability of transcriptional activator-coactivator complexes, perhaps in part due to the often intrinsically disordered nature of one or more of the constituent partners. The kinase-inducible domain interacting (KIX) domain of the master coactivator CREB binding protein/p300 is a conformationally dynamic domain that complexes with transcriptional activators at two discrete binding sites in allosteric communication. The complexation of KIX with the transcriptional activation domain of mixed-lineage leukemia protein leads to an enhancement of binding by the activation domain of CREB (phosphorylated kinase-inducible domain of CREB) to the second site. A transient kinetic analysis of the ternary complex formation aided by small molecule ligands that induce positive or negative cooperative binding reveals that positive cooperativity is largely governed by stabilization of the bound complex as indicated by a decrease in koff. Thus, this suggests the increased binding affinity for the second ligand is not due to an allosteric creation of a more favorable binding interface by the first ligand. This is consistent with data from us and from others indicating that the on rates of conformationally dynamic proteins approach the limits of diffusion. In contrast, negative cooperativity is manifested by alterations in both kon and koff, suggesting stabilization of the binary complex.

  19. A Research on the Effects of Exhaust Braking on the Axial Thrust of Turbocharger%排气制动对增压器轴向载荷影响的研究

    Institute of Scientific and Technical Information of China (English)

    龚金科; 黄张伟; 胡辽平; 李靖; 余明果; 陈韬

    2015-01-01

    针对车辆上同时应用排气制动与涡轮增压的情况,研究了排气制动对增压器轴向载荷的影响。通过排气制动与增压器联动试验测量了增压器在各个工况下的轴向载荷,从而确定了数值计算所需的边界条件,并通过数值计算获取了增压器在各个工况的轴向载荷的分布情况。结果表明,与正常工况相比,增压器在排气制动工况下其轴向载荷显著增大,且排气背压越高,增压器轴向载荷越大;涡轮级轴向载荷反向且增大;压气机级轴向载荷显著下降,但方向不变。%The effects of exhaust braking on the axial thrust of turbocharger are studied for the vehicles with both exhaust braking and turbo-charging applied. The axial thrust of turbocharger in different working conditions are measured by the linkage test of exhaust braking and turbo-charging with the boundary conditions for numerical com-putation determined, and the distribution patterns of axial thrust of turbocharger in different conditions are obtained by numerical computation. The results show that compared with normal condition, in exhaust braking condition, the axial thrust of turbocharger significantly increases ( the higher the exhaust back pressure, the larger the axial thrust of turbocharger) , the axial thrust of turbine increases with its direction reversed, and the axial thrust of compressor greatly reduces with its direction unchanged.

  20. Effects of dividing the transverse carpal ligament on the mechanical behavior of the carpal bones under axial compressive load: a finite element study.

    Science.gov (United States)

    Guo, Xin; Fan, Yubo; Li, Zong-Ming

    2009-03-01

    Transecting the transverse carpal ligament (TCL) is a routine procedure to surgically treat carpal tunnel syndrome; yet, its mechanical consequences on carpal bones are unclear. In this study, our intent was to perform a computational analysis of carpal biomechanics resulting from TCL release. A three-dimensional finite element model of the wrist was constructed, which included all the carpal bones, the distal ulna and radius, the proximal metacarpals and the interosseous ligaments. Cartilage layers of each bone were modeled manually according to anatomic visualization software. The TCL was also modeled in three dimensions and added to the bone model. A 100-Newton axial load was applied to the upper section of the second and third metacarpals. The effects of dividing the TCL on the displacements of the carpal bones and the contact stress distribution in the midcarpal joints were studied using a finite element analysis method. When the TCL was divided, the axial compressive load resulted in the carpal bones deviating more radially. More specifically, the carpal bones on the radial side of the capitate and lunate (i.e. the trapezium, trapezoid, and scaphoid) moved further toward the radius, and the carpal bones on the ulnar side of the capitate and lunate (i.e. hamate, triquetrum, and pisiform) moved further toward the metacarpals. The contact stresses and contact locations in the midcarpal joints changed as a result of dividing the TCL. The changes in displacements of carpal bones and the contact stress distributions in the midcarpal joints due to TCL release may be implicated for some of the postoperative complications associated with carpal tunnel release.

  1. Spectroscopic techniques and cyclic voltammetry with synthesis: Manganese(II) coordination stability and its ligand field parameters effect on macrocyclic ligands

    Science.gov (United States)

    Kumar, Rajiv; Chandra, Sulekh

    2007-05-01

    Manganese(II) macrocyclic complexes are prepared with different macrocyclic ligands, containing cyclic skeleton bearing organic components which have different chromospheres like N, O and S donor atoms and stereochemistry. Thus, six macrocyclic ligands, were prepared and their capacity to retain the manganese(II) ion in solid as well as in aqueous solution was determined and characterized by elemental analyses, molar conductance measurements, magnetic susceptibility measurements, mass, 1H NMR, IR, electronic spectral and cyclic voltammetric studies. The electronic spectrum of this system showed a dependence that may be consistent with the formation of stable complexes and coordination behaviour of the ions. ESR spectra of all the complexes are recorded in solid as well as solution, which show the oxidation state of the manganese(II). Spin Hamiltonian manganese(II), which can be defined as the magnetic field vector (ℋ): ℋ=gβHS+DSz2-{35}/{12}+E[Sz2-Sy2]+ASI+ 1/6 a Sx4+Sy4+Sz4-{707}/{16}+ 1/180 F{35Sz2-475}/{2Sz2+3255/10} Significant distortion of the manganese(II) ion in observed geometry is evident from the angle subtended by the different membered chelate rings and the angles spanned by trans donor atoms octahedral geometry. Cyclic voltammetric studies indicate that complexes with all ligands undergoes one electron oxidation from manganese(II) to manganese(III) followed by a further oxidation to manganese(IV) at a significantly more positive potential.

  2. Critical Axial Load

    Directory of Open Access Journals (Sweden)

    Walt Wells

    2008-01-01

    Full Text Available Our objective in this paper is to solve a second order differential equation for a long, simply supported column member subjected to a lateral axial load using Heun's numerical method. We will use the solution to find the critical load at which the column member will fail due to buckling. We will calculate this load using Euler's derived analytical approach for an exact solution, as well as Euler's Numerical Method. We will then compare the three calculated values to see how much they deviate from one another. During the critical load calculation, it will be necessary to calculate the moment of inertia for the column member.

  3. Moessbauer effect study of iron(III)-inidazolidine nitroxyl-free radical ligand complex

    Energy Technology Data Exchange (ETDEWEB)

    Mulaba, A. [Technikon Witwatersrand, Metallurgy Department (South Africa); Kiremire, E. [University of the Witwatersrand, Chemistry Department (South Africa); Pollak, H. [University of the Witwatersrand, Physics Department (South Africa); Boeyens, J. [University of the Witwatersrand, Chemistry Department (South Africa)

    1999-09-15

    A new complex, [Fe(acac)L{sub 2}], bearing inidazolidine nitroxyl-free radical ligand (L{sup -}) was recently synthesised for biological studies. It proved to be biologically active against African sleeping sickness, plasmodium falciparum (malaria), leishmaniasis and chaga disease causative agents. Three ESR well resolved peaks indicated the presence of a free (unpaired) and chemically active electron in the complex. The structural complex ferric iron was found at the centre of two electric gradient whose the biggest is suggested to be initiated by the unpaired charge. No distinction between different cis isomers could be made.

  4. Differential effects of EGFR ligands on endocytic sorting of the receptor

    DEFF Research Database (Denmark)

    Roepstorff, Kirstine; Grandal, Michael Vibo; Henriksen, Lasse;

    2009-01-01

    Endocytic downregulation is a pivotal mechanism turning off signalling from the EGF receptor (EGFR). It is well established that whereas EGF binding leads to lysosomal degradation of EGFR, transforming growth factor (TGF)-alpha causes receptor recycling. TGF-alpha therefore leads to continuous...... recycling. EGF leads to lysosomal degradation of the majority but not all EGFRs. Amphiregulin does not target EGFR for lysosomal degradation but causes fast as well as slow EGFR recycling. The Cbl ubiquitin ligases, especially c-Cbl, are responsible for EGFR ubiquitination after stimulation with all ligands...

  5. Molecular path for ligand search

    Institute of Scientific and Technical Information of China (English)

    Tao Lu; Yuan Yuan Qiao; Pan Wen Shen

    2011-01-01

    A ligand is a small molecule bind to several residues of a receptor. We adapt the concept of molecular path for effective ligand search with its contacting residues. Additionally, we allow wild type definitions on atoms and bonds of molecular paths for fuzzy algorithms on structural match. We choose hydrogen bond interactions to characterize the binding mode of a ligand by several proper molecular paths and use them to query the deposited ligands in PDBe that interact with their residues in the same way. Expression of molecular path and format of database entries are described with examples. Our molecular path provides a new approach to explore the ligand-receptor interactions and to provide structural framework reference on new ligand design.

  6. Effects of single- and multi-organic acid ligands on adsorption of copper by Fe3O4/graphene oxide-supported DCTA.

    Science.gov (United States)

    Liu, Shaobo; Wang, Hui; Chai, Liyuan; Li, Meifang

    2016-09-15

    The Fe3O4/graphene oxide-supported 1,2-diaminocyclohexanetetraacetic acid composite (Fe3O4/GO/DCTA) was used as an adsorbent for Cu(II) removal. The effects of six organic acid ligands (formate, acetate, benzoate, oxalate, tartrate, and edetate) on the adsorption process were investigated in single- and multi-ligand systems. The results demonstrated that the adsorption processes were affected by solution pH and ionic strength. The experimental data of kinetics and isotherm followed the pseudo-second-order model and the Langmuir model, respectively. In the single-ligand systems, the presence of formate, acetate, and benzoate slightly altered the Cu(II) adsorption property, while the adsorption processes were significantly affected by the oxalate, tartrate, and edetate ligands. In the multi-ligand systems, the Cu(II) adsorption was influenced by the type and concentration of organic acid ligands. The sequence of the main effect was found to be: edetate>oxalate>benzoate>formate>tartrate>acetate, and the sequence of the two-factor interaction effect was found to be: AE (formate×tartrate)>BF (acetate×edetate)>AF (formate×edetate)>BD (acetate×oxalate)>AC (formate×benzoate)>AD (formate×oxalate)>AB (formate×acetate). PMID:27309949

  7. Ylide Ligands

    OpenAIRE

    Esteban P. Urriolabeitia

    2010-01-01

    The use of ylides of P, N, As, or S as ligands toward transition metals is still a very active research area in organometallic chemistry. This fact is mainly due to the nucleophilic character of the ylides and to their particular bonding properties and coordination modes. They can behave as monodentate or bidentate chelate or bridging species, they can be used as chiral auxiliary reagents, and they are interesting reaction intermediates or useful starting materials in a wide ...

  8. The specific heat loss combined with the thermoelastic effect for an experimental analysis of the mean stress influence on axial fatigue of stainless steel plain specimens

    Directory of Open Access Journals (Sweden)

    G. Meneghetti

    2014-10-01

    Full Text Available The energy dissipated to the surroundings as heat in a unit volume of material per cycle, Q, was recently proposed by the authors as fatigue damage index and it was successfully applied to correlate fatigue data obtained by carrying out fully reversed stress- and strain-controlled fatigue tests on AISI 304L stainless steel plain and notched specimens. The use of the Q parameter to analyse the experimental results led to the definition of a scatter band having constant slope from the low- to the high-cycle fatigue regime. In this paper the energy approach is extended to analyse the influence of mean stress on the axial fatigue behaviour of unnotched cold drawn AISI 304L stainless steel bars. In view of this, stress controlled fatigue tests on plain specimens at different load ratios R (R=-1; R=0.1; R=0.5 were carried out. A new energy parameter is defined to account for the mean stress effect, which combines the specific heat loss Q and the relative temperature variation due to the thermoelastic effect corresponding to the achievement of the maximum stress level of the stress cycle. The new two-parameter approach was able to rationalise the mean stress effect observed experimentally. It is worth noting that the results found in the present contribution are meant to be specific for the material and testing condition investigated here.

  9. Density functional theory approach to gold-ligand interactions: Separating true effects from artifacts

    International Nuclear Information System (INIS)

    Donor-acceptor interactions are notoriously difficult and unpredictable for conventional density functional theory (DFT) methodologies. This work presents a reliable computational treatment of gold-ligand interactions of the donor-acceptor type within DFT. These interactions require a proper account of the ionization potential of the electron donor and electron affinity of the electron acceptor. This is accomplished in the Generalized Kohn Sham framework that allows one to relate these properties to the frontier orbitals in DFT via the tuning of range-separated functionals. A donor and an acceptor typically require different tuning schemes. This poses a problem when the binding energies are calculated using the supermolecular method. A two-parameter tuning for the monomer properties ensures that a common functional, optimal for both the donor and the acceptor, is found. A reliable DFT approach for these interactions also takes into account the dispersion contribution. The approach is validated using the water dimer and the (HAuPH3)2 aurophilic complex. Binding energies are computed for Au4 interacting with the following ligands: SCN−, benzenethiol, benzenethiolate anion, pyridine, and trimethylphosphine. The results agree for the right reasons with coupled-cluster reference values

  10. Axial Coordination and Conformational Heterogeneity of Nickel(II) Tetraphenylporphyrin Complexes with Nitrogenous Bases.

    Science.gov (United States)

    Jia, Song-Ling; Jentzen, Walter; Shang, Mayou; Song, Xing-Zhi; Ma, Jian-Guo; Scheidt, W. Robert; Shelnutt, John A.

    1998-08-24

    Axial ligation of nickel(II) 5,10,15,20-tetraphenylporphyrin (NiTPP) with pyrrolidine or piperidine has been investigated using X-ray crystallography, UV-visible spectroscopy, resonance Raman spectroscopy, and molecular mechanics (MM) calculations. By varying the pyrrolidine concentration in dichloromethane, distinct nu(4) Raman lines are found for the four-, five-, and six-coordinate species of NiTPP. The equilibrium constants for addition of the first and second pyrrolidine axial ligands are 1.1 and 3.8 M(-)(1), respectively. The axial ligands and their orientations influence the type and magnitude of the calculated nonplanar distortion. The differences in the calculated energies of the conformers having different ligand rotational angles are small so they may coexist in solution. Because of the similarity in macrocyclic structural parameters of these conformers and the free rotation of the axial ligands, narrow and symmetric nu(2) and nu(8) Raman lines are observed. Nonetheless, the normal-coordinate structural-decomposition analysis of the nonplanar distortions of the calculated structures and the crystal structure of the bis(piperidine) complex reveals a relationship between the orientations of axial ligand(s) and the macrocyclic distortions. For the five-coordinate complex with the plane of the axial ligand bisecting the Ni-N(pyrrole) bonds, a primarily ruffled deformation results. With the ligand plane eclipsing the Ni-N(pyrrole) bonds, a mainly saddled deformation occurs. With the addition of the second axial ligand, the small doming of the five-coordinate complexes disappears, and ruffling or saddling deformations change depending on the relative orientation of the two axial ligands. The crystal structure of the NiTPP bis(piperidine) complex shows a macrocycle distortion composed of wav(x) and wav(y) symmetric deformations, but no ruffling, saddling, or doming. The difference in the calculated and observed distortions results partly from the phenyl group

  11. Acyl-CoA esters antagonize the effects of ligands on peroxisome proliferator-activated receptor alpha conformation, DNA binding, and interaction with Co-factors

    DEFF Research Database (Denmark)

    Elholm, M; Dam, I; Jorgensen, C;

    2001-01-01

    The peroxisome proliferator-activated receptor alpha (PPARalpha) is a ligand-activated transcription factor and a key regulator of lipid homeostasis. Numerous fatty acids and eicosanoids serve as ligands and activators for PPARalpha. Here we demonstrate that S-hexadecyl-CoA, a nonhydrolyzable...... palmitoyl-CoA analog, antagonizes the effects of agonists on PPARalpha conformation and function in vitro. In electrophoretic mobility shift assays, S-hexadecyl-CoA prevented agonist-induced binding of the PPARalpha-retinoid X receptor alpha heterodimer to the acyl-CoA oxidase peroxisome proliferator...... a functional PPARalpha ligand-binding pocket. S-Hexadecyl-CoA prevented ligand-induced interaction between the co-activator SRC-1 and PPARalpha but increased recruitment of the nuclear receptor co-repressor NCoR. In cells, the concentration of free acyl-CoA esters is kept in the low nanomolar range due...

  12. Axial skeletal CT densitometry

    International Nuclear Information System (INIS)

    Since the discovery of the Roentgen ray a precise and accurate assessment of bone mineral content has been a challenge to many investigators. A number of methods have been developed but no one satisfied. Considering its technical possibilities computed tomography is very promising in determination of bone mineral content (BMC). The new modality enables BMC estimations in the axial skeletal trabecular bone. CT densitometry can be performed on a normal commercially available third generation whole body CT scanner. No dedicated device in a special clinical set-up is necessary. In this study 106 patients, most of them clinically suspected of osteoporosis, were examined. The new method CT densitometry has been evaluated. The results have been correlated to alternative BMC determination methods. (Auth.)

  13. Transverse vibration characteristics of axially moving viscoelastic plate

    Institute of Scientific and Technical Information of China (English)

    ZHOU Yin-feng; WANG Zhong-min

    2007-01-01

    The dynamic characteristics and stability of axially moving viscoelastic rectangular thin plate are investigated. Based on the two dimensional viscoelastic differential constitutive relation, the differential equations of motion of the axially moving viscoelastic plate are established. Dimensionless complex frequencies of an axially moving viscoelastic plate with four edges simply supported, two opposite edges simply supported and other two edges clamped are calculated by the differential quadrature method. The effects of the aspect ratio, moving speed and dimensionless delay time of the material on the transverse vibration and stability of the axially moving viscoelastic plate are analyzed.

  14. Improving the lattice axial vector current

    CERN Document Server

    Horsley, R; Perlt, H; Rakow, P E L; Schierholz, G; Schiller, A; Zanotti, J M

    2015-01-01

    For Wilson and clover fermions traditional formulations of the axial vector current do not respect the continuum Ward identity which relates the divergence of that current to the pseudoscalar density. Here we propose to use a point-split or one-link axial vector current whose divergence exactly satisfies a lattice Ward identity, involving the pseudoscalar density and a number of irrelevant operators. We check in one-loop lattice perturbation theory with SLiNC fermion and gauge plaquette action that this is indeed the case including order $O(a)$ effects. Including these operators the axial Ward identity remains renormalisation invariant. First preliminary results of a nonperturbative check of the Ward identity are also presented.

  15. Effect of halides addition on the ligand field of chromium in alkali borate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Hassan, M.A., E-mail: moukhtar_hassan@yahoo.com

    2013-10-15

    Highlights: •The 10 KM–64.7 B{sub 2}O{sub 3}–25 Na{sub 2}O–0.3 Cr{sub 2}O{sub 3} (M = Cl, Br and I) glassy system was prepared by a quenching method. •Optical basicity, ligand field theory optical band gap energy, refractive index, ESR and IR were studied. •The electronegativity plays an important role in deforming the crystal field around the transition metal ions. •The crystal-field sites of KCl or KBr sample are very strong compared to the very weak one in the KI sample. -- Abstract: Borate oxide glass system of composition 10 KM–64.7 B{sub 2}O{sub 3}–25 Na{sub 2}O–0.3 Cr{sub 2}O{sub 3} (M = Cl, Br and I) was prepared by conventional melt quenching technique. The amorphous nature of the investigated glasses was checked by the X-ray diffraction (XRD) technique. The optical basicity of the system has been calculated, and was found to increase by going from KCl to KBr and to KI. Optical absorption spectra were recorded in the UV–visible range. Through a careful analysis of the data, the ligand field parameters (crystal field strength Dq, Racah parameters B and nephelauxetic functions h) and the optical parameters (optical band gap, Urbach tail band width, and refractive index) have been estimated. The obtained results reveal a strong correlation between that ligand field parameters and the type of halogen atom; the crystal-field strength of KCl or KBr samples are very pronounced but it is rather weak in the KI sample. Electron spin resonance (ESR) has been used to probe the valency of the Chromium ions. The resulting ESR parameters revealed that chromium ions are predominantly in the trivalent state with traces of hexavalent state. Using Infrared spectroscopy (IR) information on the boron structural units has been obtained. The N{sub 4} ratio increases by replacing the KCl by KBr or KI, and it was found that the tetrahedral coordination of Cr{sup +} ions becomes preferential in the host glasses with increasing the optical basicity.

  16. DSC investigation of the effect of the new sigma ligand PPCC on DMPC lipid membrane.

    Science.gov (United States)

    Sarpietro, Maria Grazia; Accolla, Maria Lorena; Cova, Annamaria; Prezzavento, Orazio; Castelli, Francesco; Ronsisvalle, Simone

    2014-07-20

    The new sigma ligand cis-(±)-methyl (1R,2S/1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl) methyl]-1-(4-methylphenyl) cyclopropanecarboxylate [(±)-PPCC] is a promising tool for the treatment of various diseases. With the aim to investigate the absorption of (±)-PPCC by the cell membranes, in this study we evaluated the influence on thermotropic behavior of membrane model exerted by PPCC both as free base or as oxalic salt. To fulfill this purpose differential scanning calorimetry was used. The findings highlight that PPCC affects the thermodynamic parameters of phospholipids in different manner depending on whether it is in the salt or base form as well as function of the amount of drugs dispersed in the lipid matrix. The salt form of PPCC was uptaken by the membrane model faster than the free base. In addition, preliminary information on the use of a lipophilic carrier for PPCC was obtained.

  17. Effect of iodination site on binding of radiolabeled ligand by insulin antibodies and insulin autoantibodies

    International Nuclear Information System (INIS)

    Four human insulins and four porcine insulins, each monoiodinated to the same specific activity at one of the four tyrosine residues (A14, A19, B16, B26) and purified by reversed-phase liquid chromatography, were tested in a radiobinding assay against a panel of insulin-antibody (IA)-positive sera from 10 insulin-treated diabetics and insulin-autoantibody-positive (IAA) sera from 10 nondiabetics. Of the 10 IAA-positive sera, five were fully cross reactive with both insulin species, and five were specific for human insulin. The rank order of binding of sera with the four ligands from each species was random for IA (mean rank values of 1.9 for A14, 2.0 for A19, 2.5 for B16, and 3.6 for B26 from a possible ranking range of 1 to 4), but more consistent for non-human-insulin-specific IAA (mean rank values 1.3 for A14, 3.8 for A19, 1.7 for B16, and 3.2 for B26 for labeled human insulins; 1.2 for A14, 4.0 for A19, 1.8 for B16, and 3.0 for B26 for labeled porcine insulins). The rank order of binding was virtually uniform for human-insulin-specific IAA (mean values 1.2 for A14, 3.0 for A19, 1.8 for B16, and 4.0 for B26). The influence of iodination site on the binding of labeled insulin appears to be dependent on the proximity of the labeled tyrosine to the antibody binding site and the clonal diversity, or restriction, of insulin-binding antibodies in the test serum. When IA and IAA are measured, the implications of this study regarding the choice of assay ligand may be important

  18. Theoretical and experimental study of the effectiveness of the 5-pyrimidyl-tetrazolate bridging ligand in mediating magnetic exchange interactions.

    Science.gov (United States)

    Mota, Antonio J; Rodríguez-Diéguez, A; Palacios, M A; Herrera, J M; Luneau, Dominique; Colacio, Enrique

    2010-10-01

    The 5-pyrimidyl-tetrazolate anion (pmtz) has six basic nitrogen atoms and, consequently, can exhibit a variety of bridging coordination modes. This ligand reacts with either copper(II) and nickel(II) ions in the presence of bi- and tridentate amines to afford the following pmtz-bridged complexes: [Cu(4)(μ-pmtz)(4)(tmda)(4)](ClO(4))(4) (1) (tmda = N,N,N',N'-tetramethylethylenediamine), [Cu(2)(μ-pmtz)(tren)(2)](ClO(4))(3) (2) (tren = tris(2-aminoethyl)amine), [Ni(2)(μ-pmtz)(tren)(2)](ClO(4))(3) (3), and [Ni(2)(μ-pmtz)(2)(ampa)(2)](n)(SCN)(2n) (ampa = bis(3-aminopropyl)amine) (4). The structure and bridging coordination mode of these complexes depend on the stereoelectronic preferences of the metal ion and the coordination properties of the polyamine (denticity and relative disposition of the donor atoms). Thus, complex 1 is a square tetranuclear compound where the ligand adopts an asymmetric k(2)N(1),N(7):k(2)N(4),N(11) bis(chelating)/bridging mode. Complexes 2 and 3 are dinuclear species. In the former the pmtz exhibits a novel k-N(1):k-N(4) imidazolyl/bridging mode whereas the latter shows a symmetric k(2)N(1),N(7):k(2)N(4),N(11) bis(chelating)/bridging mode. Complex 4 exhibits, however, a linear chain structure where the pmtz ligand connects neighboring nickel(II) atoms by using a tridentate k(2)N(1),N(7):kN(3) chelating/bridging mode. Variable-temperature magnetic susceptibility studies reveal that complexes 1-4 show weak to moderate antiferromagnetic (AF) coupling between the metal ions through the pmtz ligand with J = -14.1 cm(-1) for 1, J = -31.1 cm(-1) for 2, J = -4.09 cm(-1) for 3, and J = -8.7 cm(-1) for 4. The magneto-structural results, as well as DFT theoretical calculations carried out on the experimental geometries and model complexes, demonstrate, first, that the magnitude of the AF interaction observed for imidazolyl pmtz-bridged complexes mainly depends on the Cu-N-C angle (the greater the Cu-N-C angle, the stronger is the AF interaction) and

  19. Axially symmetric SU(3) gravitating skyrmions

    Energy Technology Data Exchange (ETDEWEB)

    Ioannidou, Theodora [Maths Division, School of Technology, Aristotle University of Thessaloniki, Thessaloniki 54124 (Greece)]. E-mail: ti3@auth.gr; Kleihaus, Burkhard [Institut fuer Physik, Universitaet Oldenburg, Postfach 2503, D-26111 Oldenburg (Germany)]. E-mail: kleihaus@theorie.physik.uni-oldenburg.de; Zakrzewski, Wojtek [Department of Mathematical Sciences, University of Durham, Durham DH1 3LE (United Kingdom)]. E-mail: w.j.zakrzewski@durham.ac.uk

    2004-10-21

    Axially symmetric gravitating multi-skyrmion configurations are obtained using the harmonic map ansatz introduced in [J. Math. Phys. 40 (1999) 6353]. In particular, the effect of gravity on the energy and baryon densities of the SU(3) non-gravitating multi-skyrmion configurations is studied in detail.

  20. Axially symmetric SU(3) Gravitating Skyrmions

    CERN Document Server

    Ioannidou, T A; Zakrzewski, W J; Ioannidou, Theodora; Kleihaus, Burkhard; Zakrzewski, Wojtek

    2004-01-01

    Axially symmetric gravitating multi-skyrmion configurations are obtained using the harmonic map ansatz introduced in [1]. In particular, the effect of gravity on the energy and baryon densities of the SU(3) non-gravitating multi-skyrmion configurations is studied in detail.

  1. Axially symmetric SU(3) gravitating skyrmions

    International Nuclear Information System (INIS)

    Axially symmetric gravitating multi-skyrmion configurations are obtained using the harmonic map ansatz introduced in [J. Math. Phys. 40 (1999) 6353]. In particular, the effect of gravity on the energy and baryon densities of the SU(3) non-gravitating multi-skyrmion configurations is studied in detail

  2. Effects of increasing doses of samarium-153-ethylenediaminetetramethylene phosphonate on axial and appendicular skeletal growth in juvenile rabbits

    International Nuclear Information System (INIS)

    Introduction: Targeted radiotherapy using samarium-153-ethylenediaminetetramethylene phosphonate (153Sm-EDTMP) is currently under investigation for treatment of osteosarcoma. Osteosarcoma often occurs in children, and previous studies on a juvenile rabbit model demonstrated that clinically significant damage to developing physeal cartilage may occur as a result of systemic 153Sm-EDTMP therapy. The aim of this study was to evaluate the late effects of 153Sm-EDTMP on skeletal structures during growth to maturity and to determine if there is a dose response of 153Sm-EDTMP on growth of long bones. Methods: Female 8-week-old New Zealand white rabbits were divided into three treatment groups plus controls. Each rabbit was intravenously administered a predetermined dose of 153Sm-EDTMP. Multiple bones of each rabbit were radiographed every 2 months until physeal closure, with subsequent measurements made to assess for abbreviated bone growth. Statistical analyses were performed to determine the differences in bone length between groups, with significance set at P153Sm-EDTMP. Further investigation regarding the effects of bone-seeking radiopharmaceuticals on bone growth and physeal cartilage is warranted

  3. Field-effect measurements of mobility and carrier concentration of Cu{sub 2}S colloidal quantum dot thin films after ligand exchange

    Energy Technology Data Exchange (ETDEWEB)

    Brewer, Adam S.; Arnold, Michael S., E-mail: msarnold@wisc.edu

    2014-09-30

    Colloidal quantum dots (CQDs) of copper sulfide (Cu{sub 2}S), an earth-abundant semiconductor, have a number of intriguing applications that require knowledge of their electrical properties. Depending on stoichiometry, mobility, and surface treatment, applications include photoabsorbers for solar cells, tunable plasmonics, and counter-electrodes for polysulfate electrolytes. However, there have not been any direct measurements of electrical properties in Cu{sub 2}S CQD thin films. Here, we exchange as synthesized dodecanethiol ligands with short ethanedithiol or ethylenediamine ligands to form thin films of coupled Cu{sub 2}S CQDs. The mobility and carrier concentration were found to vary by ligand treatment from 10{sup −5} cm{sup 2}/Vs and 10{sup 19} holes/cm{sup 3} for ethanedithiol ligands to 10{sup −3} cm{sup 2}/Vs and 10{sup 20} holes/cm{sup 3} for ethylenediamine. These results are consistent with the carrier concentrations inferred from sub-bandgap surface-plasmon-resonances measured by infrared spectroscopy. These results will be useful when designing Cu{sub 2}S materials for future applications. - Highlights: • Colloidal Cu2S quantum dots were synthesized and characterized. • Ligand exchange was performed to alter the Cu2S nanocrystal properties. • Ligand exchange was studied using photoluminescence and infrared spectroscopy. • Field effect mobility and carrier concentration were directly measured. • Carrier concentration was compared to estimates from surface plasmon resonances.

  4. Effects of a Kind of Non-smooth Blade on the Unsteady Flow Field at the Exit of an Axial Fan

    Institute of Scientific and Technical Information of China (English)

    Hongwei MA; Jibo GUO

    2008-01-01

    An experimental investigation of effects of a kind of streamwise-grooved blade on the unsteady flow field at an exit of an axial-flow fan was performed. The flow field at 25% chord downstream from the trailing edge at hub was measured using a fast-response five-hole pressure probe at different mass-flow conditions. The unsteady flow of the grooved blades was compared with that of the smooth blades. The measurement results indicate that: (1)the grooved blades restrain the velocity fluctuation and the pressure fluctuation by modulating the blade boundary layers, which contributes to the flow loss reduction in the hub region and in the rotor wake region at the design condition; (2) the atream-wise grooves play an important role in restraining the radial migration in the blade boundary layer and abating the tip flow mixing, which contributes to the flow loss reduction in the tip region at the design condition; (3) at the near stall condition, the grooved surface can not reduce the flow loss, even increase the loss nearby when the separation happens in the blade boundary layer.

  5. Structural bases of oxygen-sensitivity in Fe(II) complexes with tripodal ligands. Steric effects, Lewis acidity and the role of ancillary ligands.

    Science.gov (United States)

    Benhamou, Laila; Thibon, Aurore; Brelot, Lydia; Lachkar, Mohammed; Mandon, Dominique

    2012-12-21

    The complexation of Fe(SO(3)CF(3))(2) to the series of fluoro α-substituted tris-(2-aminomethylpyridyl)amine tripods F(1-3)TPA yields the triflato F(1-3)TPAFe(SO(3)CF(3))(2) complexes which have firstly been characterized in solution. As expected, bis-acetonitrile charged species are present in CH(3)CN, and neutral bis-triflato complexes in CH(2)Cl(2). The X-ray diffraction analyses of F(1)TPAFe(SO(3)CF(3))(2) and F(2)TPAFe(SO(3)CF(3))(2) crystallized from CH(2)Cl(2) solutions show that their structure in solution is retained in the solid state, with coordination of both triflate ions and the κ(4) coordination mode of the tripod in each complex. The solid state structure of the [F(2)TPAFe(NCMe)(SO(3)CF(3))](SO(3)CF(3)) complex obtained from crystallization in acetonitrile of the bis-triflato precursor is also reported. The presence of a bound triflate in the solid state is unexpected and interpreted as the result of solid-state stabilization by a metal center which displays some Lewis acidity character because of its coordination to an electron-deficient tripod. The fourth compound whose solid state structure is reported is [F(2)TPAFe(H(2)O)(2)](SO(3)CF(3))(2), fortuitously obtained after the bis-triflato precursor was handled under aerobic conditions. In CH(3)CN, all complexes are oxygen stable. The gain in stability of the bis-acetonitrile adducts is certainly responsible for the lack of reactivity of all complexes in this solvent. In CH(2)Cl(2), the parent TPAFe(SO(3)CF(3))(2) complex reacts with O(2) to yield a compound belonging to the well-known class of μ-oxo diferric compounds. Whereas F(1)TPAFe(SO(3)CF(3))(2) is poorly reactive, F(2)TPAFe(SO(3)CF(3))(2) and F(3)TPAFe(SO(3)CF(3))(2) turn out to be completely inert. This strongly contrasts with the behavior of the known F(1-3)TPAFeCl(2) complexes for which an increased reactivity is observed upon ligand substitution. In CH(2)Cl(2), conductimetry measurements indicate extremely weak (if any!) dissociation

  6. Environmental Ligands of the Aryl Hydrocarbon Receptor and Their Effects in Models of Adult Liver Progenitor Cells

    Directory of Open Access Journals (Sweden)

    Jan Vondráček

    2016-01-01

    Full Text Available The toxicity of environmental and dietary ligands of the aryl hydrocarbon receptor (AhR in mature liver parenchymal cells is well appreciated, while considerably less attention has been paid to their impact on cell populations exhibiting phenotypic features of liver progenitor cells. Here, we discuss the results suggesting that the consequences of the AhR activation in the cellular models derived from bipotent liver progenitors could markedly differ from those in hepatocytes. In contact-inhibited liver progenitor cells, the AhR agonists induce a range of effects potentially linked with tumor promotion. They can stimulate cell cycle progression/proliferation and deregulate cell-to-cell communication, which is associated with downregulation of proteins forming gap junctions, adherens junctions, and desmosomes (such as connexin 43, E-cadherin, β-catenin, and plakoglobin, as well as with reduced cell adhesion and inhibition of intercellular communication. At the same time, toxic AhR ligands may affect the activity of the signaling pathways contributing to regulation of liver progenitor cell activation and/or differentiation, such as downregulation of Wnt/β-catenin and TGF-β signaling, or upregulation of transcriptional targets of YAP/TAZ, the effectors of Hippo signaling pathway. These data illustrate the need to better understand the potential role of liver progenitors in the AhR-mediated liver carcinogenesis and tumor promotion.

  7. Laboratory model study of the effect of aeration on axial velocity attenuation of turbulent jet flows in plunge pool

    Institute of Scientific and Technical Information of China (English)

    邓军; 张法星; 田忠; 许唯临; 刘斌; 卫望汝

    2015-01-01

    In the laboratory model experiment, the velocities of the jet flow along the axis are measured, using the CQY−Z8a velocity-meter. The velocity attenuations of the jet flow along the axis under different conditions are studied. The effects of the aeration concentration, the initial jet velocity at the entry and the thickness of the jet flow on the velocity attenuation of the jet flow are analyzed. It is seen that the velocity attenuation of the jet flow along the axis sees a regular variation. It is demonstrated by the test results that under the experimental conditions, the velocity along the axis decreases linearly. The higher the air concentration is, the faster the velocity will be decayed. The absolute value of the slopeK increases with the rise of the air concentration. The relationship can be defined as=a+bKACK. The coefficientA is 0.03 under the experimental conditions. With the low air concentration of the jet flow, the thinner the jet flow is, the faster the velocity will be decayed. With the increase of the air concentra- tion, the influence of the thickness of the jet flow on the velocity attenuation is reduced. When the air concentration is increased to a certain value, the thickness of the jet flow may not have any influence on the velocity attenuation. The initial jet velocity itself at the entry has no influence on the variation of the velocity attenuation as the curves of the velocity attenuation at different velocities at the entry are practically parallel, even coinciding one with another. Therefore, improving the air concentration of the jet flow and disper- sing the jet flow in the plunge pool could reduce the influence of the jet flow on the scour.

  8. Extra-axial brain tumors.

    Science.gov (United States)

    Rapalino, Otto; Smirniotopoulos, James G

    2016-01-01

    Extra-axial brain tumors are the most common adult intracranial neoplasms and encompass a broad spectrum of pathologic subtypes. Meningiomas are the most common extra-axial brain tumor (approximately one-third of all intracranial neoplasms) and typically present as slowly growing dural-based masses. Benign meningiomas are very common, and may occasionally be difficult to differentiate from more aggressive subtypes (i.e., atypical or malignant varieties) or other dural-based masses with more aggressive biologic behavior (e.g., hemangiopericytoma or dural-based metastases). Many neoplasms that typically affect the brain parenchyma (intra-axial), such as gliomas, may also present with primary or secondary extra-axial involvement. This chapter provides a general and concise overview of the common types of extra-axial tumors and their typical imaging features. PMID:27432671

  9. Build Axial Gradient Field by Using Axial Magnetized Permanent Rings

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Axial magnetic field produced by an axial magnetized permanent ring was studied. For two permanent rings, if they are magnetized in the same directions, a nearly uniform axial field can be produced. If they are magnetized in opposite direction,an axial gradient magnetic field can be generated, with the field range changing from -B0 to B0. A permanent magnet with a high axial gradient field was fabricated, the measured results agree with the PANDIRA calculation very well. For wider usage,it is desirable for the field gradient to be changed. Some methods to produce the variable gradient field are presented. These kinds of axial gradient magnetic field can also be used as a beam focusing for linear accelerator if the periodic field can be produced along the beam trajectory. The axial magnetic field is something like a solenoid, large stray field will leak to the outside environment if no method is taken to control them. In this paper, one method is illustrated to shield off the outside leakage field.

  10. Effect of proximal contact strength on the three-dimensional displacements of implant-supported cantilever fixed partial dentures under axial loading

    Institute of Scientific and Technical Information of China (English)

    Zhen-zhen PENG; Xin-min CHEN; Jun WANG; Ai-jie LI; Zu-jie XU

    2013-01-01

    Objective:This study investigated the effect of proximal contact strength on the three-dimensional displacements of cantilever fixed partial denture (CFPD) under vertically concentrated loading with digital laser speckle (DLS) technique.Methods:Fresh mandible of beagle dog was used to establish the implant-supported CFPD for specimen.DLS technique was employed for measuring the three-dimensional displacement of the prosthesis under vertically concentrated loading ranging from 200 to 3000 g.The effect of the contact tightness on the displacement of CFPD was investigated by means of changing the contact tightness.Results:When an axial concentrated loading was exerted on the pontic of the implant-supported CFPD,the displacement of the CFPD was the greatest.The displacement of the prosthesis decreased with the increase of contact strength.When the contact strength was 0,0.95,and 3.25 N,the displacement of the buccolingual direction was smaller than that of the mesiodistal direction but greater than that of the occlusogingival direction.When the force on the contact area was 6.50 N,the mesiodistal displacement of the prosthesis was the biggest while the buccolingual displacement was the smallest.Conclusions:The implantsupported CFPD is an effective therapy for fully or partially edentulous patients.The restoration of the contact area and the selection of the appropriate contact strength can reduce the displacement of the CFPD,and get a better stress distribution.The most appropriate force value is 3.25 N in this study.

  11. Does ligand-receptor mediated competitive effect or penetrating effect of iRGD peptide when co-administration with iRGD-modified SSL?

    Science.gov (United States)

    Zhang, Wei-Qiang; Yu, Ke-Fu; Zhong, Ting; Luo, Li-Min; Du, Ruo; Ren, Wei; Huang, Dan; Song, Ping; Li, Dan; Zhao, Yang; Wang, Chao; Zhang, Xuan

    2015-12-01

    Ligand-mediated targeting of anticancer therapeutic agents is a useful strategy for improving anti-tumor efficacy. It has been reported that co-administration of a tumor-penetrating peptide iRGD (CRGDK/RGPD/EC) enhances the efficacy of anticancer drugs. Here, we designed an experiment involving co-administration of iRGD-SSL-DOX with free iRGD to B16-F10 tumor bearing mice to examine the action of free iRGD. We also designed an experiment to investigate the location of iRGD-modified SSL when co-administered with free iRGD or free RGD to B16-F10 tumor bearing nude mice. Considering the sequence of iRGD, we selected the GPDC, RGD and CRGDK as targeting ligands to investigate the targeting effect of these peptides compared with iRGD on B16-F10 and MCF-7 cells, with or without enzymatic degradation. Finally, we selected free RGD, free CRGDK and free iRGD as ligand to investigate the inhibitory effect on RGD-, CRGDK- or iRGD-modified SSL on B16-F10 or MCF-7 cells. Our results indicated that iRGD targeting to tumor cells was ligand-receptor mediated involving RGD to αv-integrin receptor and CRGDK to NRP-1 receptor. Being competitive effect, the administration of free iRGD would not be able to further enhance the anti-tumor activity of iRGD-modified SSL. There is no need to co-administrate of free iRGD with the iRGD-modified nanoparticles for further therapeutic benefit.

  12. Development of catalysts and ligands for enantioselective gold catalysis.

    Science.gov (United States)

    Wang, Yi-Ming; Lackner, Aaron D; Toste, F Dean

    2014-03-18

    During the past decade, the use of Au(I) complexes for the catalytic activation of C-C π-bonds has been investigated intensely. Over this time period, the development of homogeneous gold catalysis has been extraordinarily rapid and has yielded a host of mild and selective methods for the formation of carbon-carbon and carbon-heteroatom bonds. The facile formation of new bonds facilitated by gold naturally led to efforts toward rendering these transformations enantioselective. In this Account, we survey the development of catalysts and ligands for enantioselective gold catalysis by our research group as well as related work by others. We also discuss some of our strategies to address the challenges of enantioselective gold(I) catalysis. Early on, our work with enantioselective gold-catalyzed transformations focused on bis(phosphinegold) complexes derived from axially chiral scaffolds. Although these complexes were highly successful in some reactions like cyclopropanation, the careful choice of the weakly coordinating ligand (or counterion) was necessary to obtain high levels of enantioselectivity for the case of allene hydroamination. These counterion effects led us to use the anion itself as a source of chirality, which was successful in the case of allene hydroalkoxylation. In general, these tactics enhance the steric influence around the reactive gold center beyond the two-coordinate ligand environment. The use of binuclear complexes allowed us to use the second gold center and its associated ligand (or counterion) to exert a further steric influence. In a similar vein, we employed a chiral anion (in place of or in addition to a chiral ligand) to move the chiral information closer to the reactive center. In order to expand the scope of reactions amenable to enantioselective gold catalysis to cycloadditions and other carbocyclization processes, we also developed a new class of mononuclear phosphite and phosphoramidite ligands to supplement the previously widely

  13. Drug design for cardiovascular disease: the effect of solvation energy on Rac1-ligand interactions.

    Science.gov (United States)

    Maggi, Norbert; Arrigo, Patrizio; Ruggiero, Carmelina

    2011-01-01

    'OMICS' techniques have deeply changed the drug discovery process. The availability of many different potential druggable genes, generated by these new techniques, have exploited the complexity of new lead compounds screening. 'Virtual screening', based on the integration of different analytical tools on high performance hardware platforms, has speeded up the search for new chemical entities suitable for experimental validation. Docking is a key step in the screening process. The aim of this paper is the evaluation of binding differences due to solvation. We have compared two commonly used software, one of which takes into account solvation, on a set of small molecules (Morpholines, flavonoids and imidazoles) which are able to target the RAC1 protein--a cardiovascular target. We have evaluated the degree of agreement between the two different programs using a machine learning approach combined with statistical test. Our analysis, on a sample of small molecules, has pointed out that 35% of the molecules seem to be sensitive to solvation. This result, even though quite preliminary, stresses the need to combine different algorithms to obtain a more reliable filtered set of ligands.

  14. Effects of ifenprodil on the antidepressant-like activity of NMDA ligands in the forced swim test in mice.

    Science.gov (United States)

    Poleszak, Ewa; Wośko, Sylwia; Serefko, Anna; Szopa, Aleksandra; Wlaź, Aleksandra; Szewczyk, Bernadeta; Nowak, Gabriel; Wlaź, Piotr

    2013-10-01

    Multiple pre-clinical and clinical studies clearly displayed implication of the NMDA receptors in development of depressive disorders since a variety of NMDA receptor antagonists exhibit an antidepressant-like effect. The main aim of our study was to assess the influence of ifenprodil - an allosteric modulator selectively binding at the NR2B subunit on the performance in the forced swim test in mice of various NMDA receptor ligands interacting with distinct components of the NMDA receptor complex. Ifenprodil at a dose of 10mg/kg enhanced the antidepressant-like effect of CGP 37849 (a competitive NMDA receptor antagonist, 0.312mg/kg), L-701,324 (an antagonist at glycine site, 1mg/kg), MK-801 (a non-competitive antagonist, 0.05mg/kg) and d-cycloserine (a partial agonist of a glycine site, 2.5mg/kg) but it did not shorten the immobility time of animals which concurrently received an inorganic modulator of the NMDA receptor complex, such as Zn(2+) (2.5mg/kg) or Mg(2+) (10mg/kg). On the other hand, the antidepressant-like effect of ifenprodil (20mg/kg) was reversed by N-methyl-d-aspartic acid (an agonist at the glutamate site, 75mg/kg) or d-serine (an agonist at the glycine site, 100nmol/mouse). In conclusion, the antidepressant-like potential of ifenprodil given concomitantly with NMDA ligands was either reinforced (in the case of both partial agonist and antagonists, except for magnesium and zinc) or diminished (in the case of conventional full agonists).

  15. Measurement of Effect of Chemical Reactions on the Hydrologic Properties of Fractured Glass Media Using a Tri-axial Flow and Transport Apparatus

    International Nuclear Information System (INIS)

    Understanding the effect of chemical reactions on the hydrologic properties of sub-surface media is critical to many natural and engineered sub-surface systems. Methods and information for such characterization of fractured media are severely lacking. Influence of glass corrosion (precipitation and dissolution) reactions on fractured glass blocks HAN28 and LAWBP1, two candidate waste glass forms for a proposed immobilized low-activity waste (ILAW) disposal facility at the Hanford, WA site, was investigated. Flow and tracer transport experiments were conducted in such randomly and multiply fractured ILAW glass blocks, before and after subjecting them to corrosion using Vapor Hydration Testing (VHT) at 200 C temperature and 200 psig (1379 KPa) pressure, causing the precipitation of alteration products. A tri-axial fractured media flow and transport experimental apparatus, which allows the simultaneous measurement of flow and transport properties and their anisotropy, has been designed and built for this purpose. Such apparatus for fractured media characterization are being reported in the literature only recently. Hydraulic properties of fractured blocks were measured in different orientations and along different cardinal directions, before and after glass corrosion reactions. Miscible displacement experiments using a non-reactive dye were also conducted, before and after glass corrosion reactions, to study the tracer transport behavior through such media. Initial efforts to analyze breakthrough curve (BTC) data using a 1D Advection Dispersion Equation (ADE) solution revealed that a different fractured media transport model may be necessary for such interpretation. It was found that glass reactions can have a significant influence on the hydrologic properties of fractured ILAW glass media. The methods and results are unique and useful to better understand the effect of chemical reactions on the hydrologic properties of fractured geomedia in general and glass media in

  16. Measurement of effect of chemical reactions on the hydrologic properties of fractured glass media using a tri-axial flow and transport apparatus

    Science.gov (United States)

    Saripalli, K. Prasad; Lindberg, Michael J.; Meyer, Philip D.

    2006-09-01

    SummaryUnderstanding the effect of chemical reactions on the hydrologic properties of sub-surface media is critical to many natural and engineered sub-surface systems. Methods and information for such characterization of fractured media are severely lacking. Influence of glass corrosion (precipitation and dissolution) reactions on fractured glass blocks HAN28 and LAWBP1, two candidate waste glass forms for a proposed immobilized low-activity waste (ILAW) disposal facility at the Hanford, WA site, was investigated. Flow and tracer transport experiments were conducted in such randomly and multiply fractured ILAW glass blocks, before and after subjecting them to corrosion using vapor hydration testing (VHT) at 200 °C temperature and 200 psig (1379 KPa) pressure, causing the precipitation of alteration products. A tri-axial fractured media flow and transport experimental apparatus, which allows the simultaneous measurement of flow and transport properties and their anisotropy, has been designed and built for this purpose. Such apparatus for fractured media characterization are being reported in the literature only recently. Hydraulic properties of fractured blocks were measured in different orientations and along different cardinal directions, before and after glass corrosion reactions. Miscible displacement experiments using a non-reactive dye were also conducted, before and after glass corrosion reactions, to study the tracer transport behavior through such media. Initial efforts to analyze breakthrough curve (BTC) data using a 1D advection dispersion equation (ADE) solution revealed that a different fractured media transport model, which accurately accounts for the heterogeneous transport behavior in 3D, may be necessary for such interpretation. It was found that glass reactions could have a significant influence on the hydrologic properties of fractured ILAW glass media. The methods and results are useful to better understand the effect of chemical reactions on

  17. Effectiveness of Adalimumab in Non-radiographic Axial Spondyloarthritis: Evaluation of Clinical and Magnetic Resonance Imaging Outcomes in a Monocentric Cohort.

    Science.gov (United States)

    Cantarini, Luca; Fabbroni, Marta; Talarico, Rosaria; Costa, Luisa; Caso, Francesco; Cuneo, Gian Luca; Frediani, Bruno; Faralli, Gabriele; Vitale, Antonio; Brizi, Maria Giuseppina; Sabadini, Luciano; Galeazzi, Mauro

    2015-07-01

    The primary aim of the study was to evaluate the long-term effectiveness of adalimumab (ADA) in a cohort of non-radiographic axial spondyloarthritis (nr-axSpA), and the secondary aims were to identify predictive factors of response and evaluate radiological progression.We evaluated 37 patients (male/female: 12/25; mean age 49 ± 14; mean disease duration: 6.3 ± 5.8) with active nr-axSpA (Assessment of SpondyloArthritis International Society criteria), despite the treatment with ≥1 nonsteroidal anti-inflammatory drug for at least 3 months, initiating the treatment with ADA 40 mg every other week. Patients were treated for 24 months, and evaluated at baseline, 6, 12, and 24 months. Outcome measures included Ankylosing Spondylitis Disease Activity Score, Bath Ankylosing Spondylitis Disease Activity Index (BASDAI), and Bath Ankylosing Spondylitis Functional Index. Radiograph of the spine and sacroiliac joints and magnetic resonance of the sacroiliac joints were performed at baseline and according to the standard of assessment for the disease.The proportion of patients that achieved a BASDAI50 response at 6, 12 and 24 months was 51.3%, 70.3%, and 76.8%, respectively. Treatment was well tolerated with no unexpected adverse events and/or serious adverse events. All patients remained on treatment for 2 years, with a good compliance. We did not identify any predictive factor of response to therapy. Moreover, modified Stoke Ankylosing Spondylitis Spine Score and Spondyloarthritis Research Consortium of Canada scores showed a trend of improvement during the study period.ADA was effective on clinical and radiological outcomes at 2-year follow-up; thus, early treatment with ADA may prevent radiographic damage and be associated with low disease activity or remission. Moreover, data from this cohort study have confirmed safety and tolerability profile of ADA in nr-axSpA in the long term.

  18. The effects of axial preload and dorsiflexion on the tolerance of the ankle/subtalar joint to dynamic inversion and eversion.

    Science.gov (United States)

    Funk, James R; Srinivasan, Sreebala C M; Crandall, Jeff R; Khaewpong, Nopporn; Eppinger, Rolf H; Jaffredo, Anna S; Potier, Pascal; Petit, Philippe Y

    2002-11-01

    Forced inversion or eversion of the foot is considered a common mechanism of ankle injury in vehicle crashes. The objective of this study was to model empirically the injury tolerance of the human ankle/subtalar joint to dynamic inversion and eversion under three different loading conditions: neutral flexion with no axial preload, neutral flexion with 2 kN axial preload, and 30 degrees of dorsiflexion with 2 kN axial preload. 44 tests were conducted on cadaveric lower limbs, with injury occurring in 30 specimens. Common injuries included malleolar fractures, osteochondral fractures of the talus, fractures of the lateral process of the talus, and collateral ligament tears, depending on the loading configuration. The time of injury was determined either by the peak ankle moment or by a sudden drop in ankle moment that was accompanied by a burst of acoustic emission. Characteristic moment-angle curves to injury were generated for each loading configuration. Neutrally flexed ankles with no applied axial preload sustained injury at 21 +/- 5 Nm and 38 degrees +/- 8 degrees in inversion, and 47 +/- 21 Nm and 28 degrees +/- 4 degrees in eversion. For ankles tested in neutral flexion with 2 kN of axial preload, inversion failure occurred at 77 +/- 27 Nm and 40 degrees +/- 12 degrees , and eversion failure occurred at 142 +/- 100 Nm and 41 degrees +/- 14 degrees . Ankles dorsiflexed 30 degrees and axially preloaded to 2 kN sustained inversion injury at 62 +/- 31 Nm and 33 degrees +/- 4 degrees , and eversion injury at 140 +/- 53 Nm and 40 degrees +/- 6 degrees . Survival analyses were performed to generate injury risk curves in terms of joint moment and rotation angle. PMID:17096228

  19. Humic Acid Complexation of Th, Hf and Zr in Ligand Competition Experiments: Metal Loading and Ph Effects

    Science.gov (United States)

    Stern, Jennifer C.; Foustoukos, Dionysis I.; Sonke, Jeroen E.; Salters, Vincent J. M.

    2014-01-01

    The mobility of metals in soils and subsurface aquifers is strongly affected by sorption and complexation with dissolved organic matter, oxyhydroxides, clay minerals, and inorganic ligands. Humic substances (HS) are organic macromolecules with functional groups that have a strong affinity for binding metals, such as actinides. Thorium, often studied as an analog for tetravalent actinides, has also been shown to strongly associate with dissolved and colloidal HS in natural waters. The effects of HS on the mobilization dynamics of actinides are of particular interest in risk assessment of nuclear waste repositories. Here, we present conditional equilibrium binding constants (Kc, MHA) of thorium, hafnium, and zirconium-humic acid complexes from ligand competition experiments using capillary electrophoresis coupled with ICP-MS (CE- ICP-MS). Equilibrium dialysis ligand exchange (EDLE) experiments using size exclusion via a 1000 Damembrane were also performed to validate the CE-ICP-MS analysis. Experiments were performed at pH 3.5-7 with solutions containing one tetravalent metal (Th, Hf, or Zr), Elliot soil humic acid (EHA) or Pahokee peat humic acid (PHA), and EDTA. CE-ICP-MS and EDLE experiments yielded nearly identical binding constants for the metal- humic acid complexes, indicating that both methods are appropriate for examining metal speciation at conditions lower than neutral pH. We find that tetravalent metals form strong complexes with humic acids, with Kc, MHA several orders of magnitude above REE-humic complexes. Experiments were conducted at a range of dissolved HA concentrations to examine the effect of [HA]/[Th] molar ratio on Kc, MHA. At low metal loading conditions (i.e. elevated [HA]/[Th] ratios) the ThHA binding constant reached values that were not affected by the relative abundance of humic acid and thorium. The importance of [HA]/[Th] molar ratios on constraining the equilibrium of MHA complexation is apparent when our estimated Kc, MHA values

  20. Enhancement effect of some phosphorylated compounds on fluorescence of quinazoline-based chelating ligand complexed with gallium ion

    Energy Technology Data Exchange (ETDEWEB)

    Kimura, Junko; Yamada, Hiroshi; Yajima, Takehiko [Department of Analytical Chemistry, Faculty of Pharmaceutical Sciences, Toho University, 2-2-1 Miyama, Funabashi-shi, Chiba 274-8510 (Japan); Fukushima, Takeshi, E-mail: t-fukushima@phar.toho-u.ac.j [Department of Analytical Chemistry, Faculty of Pharmaceutical Sciences, Toho University, 2-2-1 Miyama, Funabashi-shi, Chiba 274-8510 (Japan)

    2009-11-15

    The chelating ligand, 2,4-[bis-(2,4-dihydroxybenzylidene)]-dihydrazinoquinazoline (DBHQ) can form a fluorescence complex with Ga{sup 3+} ions. The fluorescence intensity of the obtained DBHQ-Ga{sup 3+} complex increases in the presence of some phosphorylated compounds. The addition of phosphorylated serine and tyrosine, pyridoxal-5'-phosphate (PLP), and glucose-6-phosphate (G6P) leads to an increase in the fluorescence quantum yield (phi) of the complex by 1.38-1.59 times, while the addition of serine, tyrosine, pyridoxal, and glucose leads to a small increase in phi (1.02-1.04). This is the first report on the fluorescence enhancement effect of phosphorylated compounds on a Ga{sup 3+} ion complex.

  1. Effects of active immunisation with myelin basic protein and myelin-derived altered peptide ligand on pain hypersensitivity and neuroinflammation.

    Science.gov (United States)

    Perera, Chamini J; Lees, Justin G; Duffy, Samuel S; Makker, Preet G S; Fivelman, Brett; Apostolopoulos, Vasso; Moalem-Taylor, Gila

    2015-09-15

    Neuropathic pain is a debilitating condition in multiple sclerosis and experimental autoimmune encephalomyelitis (EAE). Specific myelin basic protein (MBP) peptides are encephalitogenic, and myelin-derived altered peptide ligands (APLs) are capable of preventing and ameliorating EAE. We investigated the effects of active immunisation with a weakly encephalitogenic epitope of MBP (MBP87-99) and its mutant APL (Cyclo-87-99[A(91),A(96)]MBP87-99) on pain hypersensitivity and neuroinflammation in Lewis rats. MBP-treated rats exhibited significant mechanical and thermal pain hypersensitivity associated with infiltration of T cells, MHC class II expression and microglia activation in the spinal cord, without developing clinical signs of paralysis. Co-immunisation with APL significantly decreased pain hypersensitivity and neuroinflammation emphasising the important role of neuroimmune crosstalk in neuropathic pain.

  2. Phosphinogold(I) dithiocarbamate complexes: effect of the nature of phosphine ligand on anticancer properties.

    Science.gov (United States)

    Keter, Frankline K; Guzei, Ilia A; Nell, Margo; Zyl, Werner E van; Darkwa, James

    2014-02-17

    The reactions of potassium salts of the dithiocarbamates L {where L = pyrazolyldithiocarbamate (L1), 3,5-dimethylpyrazolyldithiocarbamate (L2), or indazolyldithiocarbamate (L3)} with the gold precursors [AuCl(PPh3)], [Au2Cl2(dppe)], [Au2Cl2(dppp)], or [Au2Cl2(dpph)] lead to the new gold(I) complexes [AuL(PPh3)] (1-3), [Au2L2(dppe)] (4-6), [(Au2L2)(dppp)] (7-9), and [Au2(L)2(dpph)] (10-12) {where dppe = 1,2-bis(diphenylphosphino)ethane, dppp = 1,3-bis(diphenylphosphino)propane, and dpph = 1,6-bis(diphenylphosphino)hexane}. These gold compounds were characterized by a combination of NMR and infrared spectroscopy, microanalysis, and mass spectrometry; and in selected cases by single-crystal X-ray crystallography. Compounds 4-6, which have dppe ligands, are unstable in solution for prolonged periods, with 4 readily transforming to the Au18 cluster [Au18S8(dppe)6]Cl2 (4a) in dichloromethane. Compounds 1-3 and 7-12 are all active against human cervical epithelioid carcinoma (HeLa) cells, but the most active compounds are 10 and 11, with IC50 values of 0.51 μM and 0.14 μM, respectively. Compounds 10 and 11 are more selective toward HeLa cells than they are toward normal cells, with selectivities of 25.0 and 70.5, respectively. Further tests, utilizing the 60-cell-line Developmental Therapeutics Program at the National Cancer Institute (U.S.A.), showed 10 and 11 to be active against nine other types of cancers. PMID:24476103

  3. Characterization of Multiflux Axial Compressors

    International Nuclear Information System (INIS)

    In the present work the results of analytical models of performance are compared with experimental data acquired in the multi flux axial compressor test facility, built in The Pilcaniyeu Technological Complex for the SIGMA project.We describe the experimental circuit and the data of the dispersion inside the axial compressor obtained using a tracer gas through one of the annular inlets.The attained results can be used to validate the design code for the multi flux axial compressors and SIGMA industrial plant

  4. Axial gap rotating electrical machine

    Energy Technology Data Exchange (ETDEWEB)

    None

    2016-02-23

    Direct drive rotating electrical machines with axial air gaps are disclosed. In these machines, a rotor ring and stator ring define an axial air gap between them. Sets of gap-maintaining rolling supports bear between the rotor ring and the stator ring at their peripheries to maintain the axial air gap. Also disclosed are wind turbines using these generators, and structures and methods for mounting direct drive rotating electrical generators to the hubs of wind turbines. In particular, the rotor ring of the generator may be carried directly by the hub of a wind turbine to rotate relative to a shaft without being mounted directly to the shaft.

  5. Influence of axial coordination on the photophysical property of excited state of zinc porphyrin

    Institute of Scientific and Technical Information of China (English)

    FENG; Juan; (冯娟); ZHANG; Huijuan; (张慧娟); XIANG; Junfeng; (向俊峰); AI; Xicheng; (艾希成); ZHANG; Xingkang; (张兴康); XU; Guangzhi; (徐广智); ZHANG; Jianping; (张建平)

    2003-01-01

    The effect of axial ligand 4-N,N-dimethyl aminopyridine (DMAP) on the fluorescence property of the second singlet excited state (S2) and first singlet excited state (S1) of 5,10,15, 20-tetra(p-methoxyl)phenyl zinc porphyrin has been investigated using steady-state absorption, fluorescence spectroscopy and picosecond time-resolved fluorescence spectroscopy. Hot fluorescence is clearly observed and is then reasonably assigned to the higher vibronic level from S1 state. A further analysis of fluorescence kinetics results shows that the coordination of DMAP to the zinc ion results in a decrease of hot fluorescence lifetime and an increase of the relative content of hot fluorescence. Similar phenomenon was observed with respects to S1 fluorescence upon the addition of DMAP in toluene. For a complete understanding of such an effect, a possible mechanism has been put forward and discussed in detail.

  6. Calculation Simulation of Mass Transfer Coefficient and Axial Effective Diffusivity of Uranium in The Separation of Uranium From Fission Products by Ion Exchange Method

    International Nuclear Information System (INIS)

    A mass transfer coefficient (kla) and an axial effective diffusivity (De) of U in the separation of U from fission products using ion exchange method have been calculated. In this separation process, mass transfer of uranium occurs in the liquid and solid phases. Mathematical model calculation is started by setting up mass balances on an element volume in the ion exchange column which can be assumed to have a similarity to the above process. The set up differential equations (in the form of simultaneous differential equations) are then solved using numerical analysis method. It is started by predicting the (kla) value to obtain the uranium concentrations as a function of distance and time, CA1(x,t) and XA1(x,t). Both the resulted concentrations of uranium and the predicted kla are used to calculate De and concentrations of uranium in the liquid, CA2(x,t) and solid phases, XA2(x,t). The resulted concentrations of uranium are then compared with the concentrations of uranium in the previous calculation. Both the kla and De values can be accepted if the difference between the concentrations resulted from both the calculations are similar or nearly equal, i.e the concentration difference performed by sum of squares of errors (SSE) is minimum (nearly zero). For the superficial linear velocity of about 20-40 cm/minute the results from the calculations are kl a= 15.18588 -20. 48588 per minute and De = 9.14117x10-4 - 1.11612x10-3 cm2/minute. The sum of squares of errors and the average relative error on the condition above are about 2.25117.10-9 - 3.98145x10-9 and 11,541% -25.981%

  7. The Effects of 910-MHz Electromagnetic Field on Rat Cranial Arachnoid and Dura Mater Collagen. The Axial Periodicity of Collagen Fibrils

    OpenAIRE

    Margaret Tzaphlidou; Evangelos Fotiou

    2004-01-01

    The axial periodicity of rat arachnoid and dura mater collagen fibrils exposed to 910 MHz for 2 h/day for 30 consecutive days was measured by means of image analysis of electron-optical data. Such measurements were compared with those from sham-exposed animals. These measurements reveal that on exposure, the intermolecular interactions during collagen fibril assembly are affected.

  8. Structural insights into the counterion effects on the manganese(III) spin crossover system with hexadentate Schiff-base ligands.

    Science.gov (United States)

    Wang, Shi; Xu, Wu-Tan; He, Wen-Rui; Takaishi, Shinya; Li, Yong-Hua; Yamashita, Masahiro; Huang, Wei

    2016-04-01

    A series of new salts [Mn(5-MeO-sal-N-1,5,8,12)]Y (Y = ClO4 for 1, Y = BF4 for 2, Y = NO3 for 3 and Y = CF3SO3 for 4) based on the six-coordinated mononuclear manganese(iii) Schiff-base complex cation [Mn(5-MeO-sal-N-1,5,8,12)](+), has been investigated to determine the impact of counter anion effects, intramolecular ligand distortion and intermolecular supramolecular structures on the spin crossover (SCO) behavior. The SCO in salt 1 has resulted in a crystallographic observation of the coexistence of high-spin (HS, S = 2) and low-spin (LS, S = 1) manganese(iii) complex cations in equal proportions around 100 K. At room temperature, the two crystallographically distinct manganese centers are both close to the complete HS state. Only one of the two slightly different units undergoes SCO in the temperature range 300-180 K, whereas the other remains in the HS state down to 20 K. For salts 2 and 3, crystal structural analysis indicates change in the anion from ClO4(-) to BF4(-) and NO3(-) was led to the close arrangement of the cations and the stacking between phenyl groups from the ligands. With CF3SO3(-) as the counterion, although the cations and the anions separate clearly in one direction, the close arrangement of cations in other directions precludes the spin transformation of the Mn(iii) cations. Magnetic measurements on 2-4 indicate that the manganese(iii) complex cations remain in the HS state in the temperature range 2-300 K. PMID:26927027

  9. A new strategy of axial power distribution control based on three axial offsets concept

    International Nuclear Information System (INIS)

    We have proposed a very simple control procedure for axial xenon oscillation control based on a characteristic trajectory. The trajectory is drawn by three offsets of power distributions, namely, AOp, AOi and AOx. They are defined as the offset of axial power distribution, the offset of the power distribution under which the current iodine distribution is obtained as the equilibrium and that for xenon distribution, respectively. When these offsets are plotted on X-Y plane for (AOp-AOx, AOi-AOx) the trajectory draws a quite characteristic ellipse (or an elliptic spiral). On the other hands, Constant Axial Offset Control (CAOC) procedure is adopted as axial power distribution control strategy during both base load and load following operations in domestic PWRs. In the previous paper, we have presented an innovative procedure of axial power distribution control during load following in PWRs based on this trajectory such that the AOp-AOx is to be controlled to zero when the value deviates the pre-determined limiting values. In this paper we propose a modified control strategy to get more stability of axial power distributions. In this strategy, we control the trajectory to be close to the major axis of the ellipse when the power distribution reaches the limiting values. In other words, the plot is not controlled only to reduce AOp-AOx but also AOi-AOx is taken into account at the same time. It is known that when the plot is controlled to the major axis, it means that the point gives the peak position of axial xenon oscillation. Therefore xenon oscillation will not increase its amplitude any more. Thus more stable axial power distribution control is attained. This kind of design concept is quite important especially for the future PWRs with elongated fuel length and longer core life. Because in a longer effective core and also the longer core life, it has been known that the stability of axial xenon oscillation becomes more unstable. In this paper, some simulation

  10. Teratogenic effects of triphenyltin on embryos of amphibian (Xenopus tropicalis): a phenotypic comparison with the retinoid X and retinoic acid receptor ligands.

    Science.gov (United States)

    Yu, Lin; Zhang, Xiaoli; Yuan, Jing; Cao, Qinzhen; Liu, Junqi; Zhu, Pan; Shi, Huahong

    2011-09-15

    Triphenyltin (TPT) has high binding affinity with the retinoid X receptor (RXR) in animals. The natural ligand of RXR, 9-cis-retinoic acid (RA), is known to induce featured malformations in vertebrate embryos by disrupting RA signal. Limited information is available on the TPT effects on amphibians. We exposed embryos of amphibian (Xenopus tropicalis) to TPT, 9-cis-RA, all-trans-RA (ligand of retinoic acid receptor, RAR), and LGD1069 (a selective ligand of RXR). The 72h LC50 of TPT was 5.25 μg Sn/L, and 72h EC50 was 0.96 μg Sn/L. TPT induced multiple malformations including enlarged proctodaeum and narrow fins. TPT at 5 μg Sn/L inhibited the differentiation of skins and muscles. The reduced brain, loss of external eyes and bent axis were observed in RXR and RAR ligands treatments. TPT and tributyltin (TBT) inhibited the mRNA expression of RXRα and increased that of TRβ. The phenotypes of malformations induced by TPT were similar to those by TBT and were much different from those by the RXR and RAR ligands. These results indicated that TPT was acute toxic and had high teratogenicity to amphibian embryos, and that TPT induced phenotypes of malformations. TPT and TBT might have a similar teratogenic mechanism, which seems not to be mainly mediated through RA signal. PMID:21820800

  11. Effect of ligand self-assembly on nanostructure and carrier transport behaviour in CdSe quantum dots

    International Nuclear Information System (INIS)

    Adjustment of the nanostructure and carrier behaviour of CdSe quantum dots (QDs) by varying the ligands used during QD synthesis enables the design of specific quantum devices via a self-assembly process of the QD core–shell structure without additional technologies. Surface photovoltaic (SPV) technology supplemented by X-ray diffractometry and infrared absorption spectroscopy were used to probe the characteristics of these QDs. Our study reveals that while CdSe QDs synthesized in the presence of and capped by thioglycolic acid, 3-mercaptopropionic acid, mercaptoethanol or α-thioglycerol ligands display zinc blende nanocrystalline structures, CdSe QDs modified by L-cysteine possess wurtzite nanocrystalline structures, because different end groups in these ligands induce distinctive nucleation and growth mechanisms. Carboxyl end groups in the ligand served to increase the SPV response of the QDs, when illuminated by hν ≥ Eg,nano-CdSe. Increased length of the alkyl chains and side-chain radicals in the ligands partially inhibit photo-generated free charge carrier (FCC) transfer transitions of CdSe QDs illuminated by photon energy of 4.13 to 2.14 eV. The terminal hydroxyl group might better accommodate energy released in the non-radiative de-excitation process of photo-generated FCCs in the ligand's lowest unoccupied molecular orbital in the 300–580 nm wavelength region, when compared with other ligand end groups. - Highlights: • CdSe QDs modified by L-cysteine possess wurtzite nanocrystalline structures. • Carboxyl end groups in the ligand serve to increase the SPV response of CdSe QDs. • Terminal hydroxyl group in the ligand might accommodate non-radiative de-excitation process in CdSe QDs. • Increased length of the alkyl chains and side-chain radicals in the ligands partially inhibit carriers transport of CdSe QDs

  12. Effect of ligand self-assembly on nanostructure and carrier transport behaviour in CdSe quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Li, Kuiying, E-mail: kuiyingli@ysu.edu.cn; Xue, Zhenjie

    2014-11-14

    Adjustment of the nanostructure and carrier behaviour of CdSe quantum dots (QDs) by varying the ligands used during QD synthesis enables the design of specific quantum devices via a self-assembly process of the QD core–shell structure without additional technologies. Surface photovoltaic (SPV) technology supplemented by X-ray diffractometry and infrared absorption spectroscopy were used to probe the characteristics of these QDs. Our study reveals that while CdSe QDs synthesized in the presence of and capped by thioglycolic acid, 3-mercaptopropionic acid, mercaptoethanol or α-thioglycerol ligands display zinc blende nanocrystalline structures, CdSe QDs modified by L-cysteine possess wurtzite nanocrystalline structures, because different end groups in these ligands induce distinctive nucleation and growth mechanisms. Carboxyl end groups in the ligand served to increase the SPV response of the QDs, when illuminated by hν ≥ E{sub g,nano-CdSe}. Increased length of the alkyl chains and side-chain radicals in the ligands partially inhibit photo-generated free charge carrier (FCC) transfer transitions of CdSe QDs illuminated by photon energy of 4.13 to 2.14 eV. The terminal hydroxyl group might better accommodate energy released in the non-radiative de-excitation process of photo-generated FCCs in the ligand's lowest unoccupied molecular orbital in the 300–580 nm wavelength region, when compared with other ligand end groups. - Highlights: • CdSe QDs modified by L-cysteine possess wurtzite nanocrystalline structures. • Carboxyl end groups in the ligand serve to increase the SPV response of CdSe QDs. • Terminal hydroxyl group in the ligand might accommodate non-radiative de-excitation process in CdSe QDs. • Increased length of the alkyl chains and side-chain radicals in the ligands partially inhibit carriers transport of CdSe QDs.

  13. EFFECTS OF CONFORMATION OF POLYMER LIGANDS IN COPPER(Ⅱ) COMPLEXES ON CATALYLIC ACTIVITIES AND MECHANISM OF OXIDATIVE COUPLING OF β-NAPHTHOL

    Institute of Scientific and Technical Information of China (English)

    BIAN Kejian; LUO Chunqiao; CAO Mengjun

    1987-01-01

    Copper(Ⅱ) complexes of sericin, chitosan, 6-and 2-aminodeoxystarch were used as catalysts in oxidative coupling of β-naphthol, the effects of conformation of the polymer ligands in these complexes on activities of the catalysts and mechanisms of the reaction were studied. It was found that if the catalysts react with the substrate by mechanism similar to the enzymic catalysis they must be composed of polymer ligands with highly coiled, especially with densely helicoidal,conformations. While catalysts composed of loosely coiled or helicoidal ligands react with the substrate through molecular collision and have relatively lower activities only. Under nitrogen,catalysts from sericin and chitosam reacting with β-naphthol give optically active β-binaphthol,rotating polarized light to right, but the stereoselectivities are rather low.

  14. 亲和膜配基的结构和密度对胆红素吸附的影响%Effect of ligand composition and ligand density of affinity membrane on bilirubin removal

    Institute of Scientific and Technical Information of China (English)

    鞠佳; 聂飞; 段志军; 贺高红

    2013-01-01

    High concentration of bilirubin may cause neurotoxicity, permanent brain damage, and even death in severe cases. It is difficult to remove bilirubin from serum by circulated adsorption, because bilirubin can be tightly bound with albumin as a complex in human serum. The albumin in the complex has a larger volume than that of bilirubin, which results in high steric hindrance of adsorption or displacement of bilirubin. In order to enhance serum bilirubin adsorption capacity, five kinds of amines and eight kinds of amino acids as specific ligands were immobilized on cellulose acetate (CA) /polyethyleneimine (PEI) membrane via the glutaraldehyde modification method. Experimental results indicated that although the primary amine contents of modified membranes were only one third of CA/PEI membrane, bilirubin adsorption capacities of four kinds of modified membranes increased by more than 100%. Moreover, the adsorption selectivity of the four modified membranes for bilirubin/human albumin pair was greater than that of CA/ PEI membrane. Prolongation of the spacer and immobilization of specific ligand could be the cause of such results. Ligand composition had a significant influence on bilirubin adsorption capacity. The ligands containing hydrophobic and primary amino groups could enhance bilirubin adsorption capacity, and the ligands with carboxyl radicals could decrease bilirubin adsorption capacity of the modified membrane. Moreover, ligand density, ligand steric hindrance, and other factors could also influence bilirubin adsorption capacity. In the experiments, the ligands containing high steric hindrance groups, such as phenyl groups had a negative effect on bilirubin adsorption capacity of the modified membrane, and its bilirubin adsorption capacity could not be enhanced via increasing ligand density. However, bilirubin adsorption capacity of the membrane modified with low steric hindrance ligand, for example hexamethylene-diamine (3-HMD) -modified membrane

  15. Ligand effects on the structure and magnetic properties of alternating copper(II) chains with 2,2'-bipyrimidine- and polymethyl-substituted pyrazolates as bridging ligands.

    Science.gov (United States)

    Castro, Isabel; Calatayud, M Luisa; Barros, Wdeson P; Carranza, José; Julve, Miguel; Lloret, Francesc; Marino, Nadia; De Munno, Giovanni

    2014-06-01

    A novel series of heteroleptic copper(II) compounds of formulas {[Cu2(μ-H2O)(μ-pz)2(μ-bpm)(ClO4)(H2O)]ClO4·2H2O}n (1), {[Cu2(μ-H2O)(μ-3-Mepz)2(μ-bpm)](ClO4)2·2H2O}n (2), and {[Cu2(μ-OH)(μ-3,5-Me2pz)(μ-bpm)(H-3,5-Me2pz)2](ClO4)2}n (3) [bpm = 2,2'-bipyrimidine, Hpz = pyrazole, H-3-Mepz = 3-methylpyrazole, and H-3,5-Me2pz = 3,5-dimethylpyrazole] have been synthesized and structurally characterized by X-ray diffraction methods. The crystal structures of 1 and 2 consist of copper(II) chains with regular alternating bpm and bis(pyrazolate)(aqua) bridges, whereas that of 3 is made up of copper(II) chains with regular alternating bpm and (pyrazolate)(hydroxo) bridges. The copper centers are six- (1) or five-coordinate (2) in axially elongated, octahedral (1) or square-pyramidal (2) environments in 1 and 2, whereas they are five-coordinate in distorted trigonal-bipyramidal surroundings in 3. The values of the copper-copper separations across the bpm/pyrazolate bridges are 5.5442(7)/3.3131(6) (1), 5.538(1)/3.235(1) (2), and 5.7673(7)/3.3220(6) Å (3). The magnetic properties of 1-3 have been investigated in the temperature range of 25-300 K. The analysis of their magnetic susceptibility data through the isotropic Hamiltonian for an alternating antiferromagnetic copper(II) chain model [H = -J∑i=1-n/2 (S2i·S2i-1 + αS2i·S2i+1), with α = J'/J and Si = SCu = 1/2] reveals the presence of a strong to moderate antiferromagnetic coupling through the bis(pyrazolate)(aqua) [-J = 217 (1) and 215 cm(-1) (2)] and (pyrazolate)(hydroxo) bridges [-J = 153 cm(-1) (3)], respectively, whereas a strong to weak antiferromagnetic coupling occurs through the bis-bidentate bpm [-J' = 211 (1), 213 (2), and 44 cm(-1) (3)]. A simple orbital analysis of the magnetic exchange interaction within the bpm- and pyrazolate-bridged dicopper(II) fragments of 1-3 visualizes the σ-type pathways involving the (dx(2)-y(2)) (1 and 2) or d(z(2)) (3) magnetic orbitals on each metal ion, which account

  16. The anomalous transport of axial charge: topological vs non-topological fluctuations

    CERN Document Server

    Iatrakis, Ioannis; Yin, Yi

    2015-01-01

    Axial charge imbalance is an essential ingredient in novel effects associated with chiral anomaly such as chiral magnetic effects (CME). In a non-Abelian plasma with chiral fermions, local axial charge can be generated a) by topological fluctuations which would create domains with non-zero winding number b) by conventional non-topological thermal fluctuations. We provide a holographic evaluations of medium's response to dynamically generated axial charge density in hydrodynamic limit and examine if medium's response depends on the microscopic origins of axial charge imbalance. We show a local domain with non-zero winding number would induce a non-dissipative axial current due to chiral anomaly. We illustrate holographically that a local axial charge imbalance would be damped out with the damping rate related to Chern-Simon diffusive constant. By computing chiral magnetic current in the presence of dynamically generated axial charge density, we found that the ratio of CME current over the axial charge density ...

  17. Microwave axial dielectric properties of carbon fiber

    Science.gov (United States)

    Hong, Wen; Xiao, Peng; Luo, Heng; Li, Zhuan

    2015-10-01

    Randomly distributed carbon fibers (CFs) reinforced epoxy resin composites are prepared by the pouring method, the dielectric properties of CF composites with different fiber content and length have been performed in the frequency range from 8.2 to 12.4 GHz. The complex permittivity of the composite increases with the fiber length, which is attributed to the decrease of depolarization field, and increases with the volume fraction, which is attributed to the increase of polarization. A formula, based on the theory of Reynolds-Hugh, is proposed to calculate the effective permittivity of CF composites, and validated by the experiments. The proposed formula is further applied to derive the axial permittivity of CF and analyze the effect of fiber length on the axial permittivity.

  18. Effects of PPARγ ligands on TGF-β1-induced epithelial-mesenchymal transition in alveolar epithelial cells

    Directory of Open Access Journals (Sweden)

    Dagher Hayat

    2010-02-01

    Full Text Available Abstract Background Transforming growth factor β1 (TGF-β1-mediated epithelial mesenchymal transition (EMT of alveolar epithelial cells (AEC may contribute to lung fibrosis. Since PPARγ ligands have been shown to inhibit fibroblast activation by TGF-β1, we assessed the ability of the thiazolidinediones rosiglitazone (RGZ and ciglitazone (CGZ to regulate TGF-β1-mediated EMT of A549 cells, assessing changes in cell morphology, and expression of cell adhesion molecules E-cadherin (epithelial cell marker and N-cadherin (mesenchymal cell marker, and collagen 1α1 (COL1A1, CTGF and MMP-2 mRNA. Methods Serum-deprived A549 cells (human AEC cell line were pre-incubated with RGZ and CGZ (1 - 30 μM in the absence or presence of the PPARγ antagonist GW9662 (10 μM before TGFβ-1 (0.075-7.5 ng/ml treatment for up to 72 hrs. Changes in E-cadherin, N-cadherin and phosphorylated Smad2 and Smad3 levels were analysed by Western blot, and changes in mRNA levels including COL1A1 assessed by RT-PCR. Results TGFβ-1 (2.5 ng/ml-induced reductions in E-cadherin expression were associated with a loss of epithelial morphology and cell-cell contact. Concomitant increases in N-cadherin, MMP-2, CTGF and COL1A1 were evident in predominantly elongated fibroblast-like cells. Neither RGZ nor CGZ prevented TGFβ1-induced changes in cell morphology, and PPARγ-dependent inhibitory effects of both ligands on changes in E-cadherin were only evident at submaximal TGF-β1 (0.25 ng/ml. However, both RGZ and CGZ inhibited the marked elevation of N-cadherin and COL1A1 induced by TGF-β1 (2.5 ng/ml, with effects on COL1A1 prevented by GW9662. Phosphorylation of Smad2 and Smad3 by TGF-β1 was not inhibited by RGZ or CGZ. Conclusions RGZ and CGZ inhibited profibrotic changes in TGF-β1-stimulated A549 cells independently of inhibition of Smad phosphorylation. Their inhibitory effects on changes in collagen I and E-cadherin, but not N-cadherin or CTGF, appeared to be PPAR

  19. CR4056, a new analgesic I2 ligand, is highly effective against bortezomib-induced painful neuropathy in rats

    Directory of Open Access Journals (Sweden)

    Meregalli C

    2012-06-01

    Full Text Available Cristina Meregalli,1 Cecilia Ceresa,1 Annalisa Canta,1 Valentina Alda Carozzi,1 Alessia Chiorazzi,1 Barbara Sala,1 Norberto Oggioni,1 Marco Lanza,2 Ornella Letar,i2 Flora Ferrari,2 Federica Avezza,1 Paola Marmiroli,1 GianFranco Caselli,2 Guido Cavaletti11Department of Neuroscience and Biomedical Technologies, University of Milan-Bicocca, 2Pharmacology and Toxicology Department, Rottapharm | Madaus Research Center, Monza, ItalyAbstract: Although bortezomib (BTZ is the frontline treatment for multiple myeloma, its clinical use is limited by the occurrence of painful peripheral neuropathy, whose treatment is still an unmet clinical need. Previous studies have shown chronic BTZ administration (0.20 mg/kg intravenously three times a week for 8 weeks to female Wistar rats induced a peripheral neuropathy similar to that observed in humans. In this animal model of BTZ-induced neurotoxicity, the present authors evaluated the efficacy of CR4056, a novel I2 ligand endowed with a remarkable efficacy in several animal pain models. CR4056 was administered in a wide range of doses (0.6–60 mg/kg by gavage every day for 2–3 weeks in comparison with buprenorphine (Bupre (28.8 µg/kg subcutaneously every day for 2 weeks and gabapentin (Gaba (100 mg/kg by gavage every day for 3 weeks. Chronic administration of BTZ reduced nerve conduction velocity and induced allodynia. CR4056, Bupre, or Gaba did not affect the impaired nerve conduction velocity. Conversely, CR4056 dose-dependently reversed BTZ-induced allodynia (minimum effective dose 0.6 mg/kg. The optimal dose found, 6 mg/kg, provided a constant pain relief throughout the treatment period and without rebound after suspension, being effective when coadministered with BTZ, starting before or after allodynia was established, or when administered alone after BTZ cessation. A certain degree of tolerance was seen after 7 days of administration, but only at the highest doses (20 and 60 mg/kg. Bupre was effective

  20. Coulombic inter-ligand repulsion effects on the Pt(II) coordination chemistry of oligocationic, ammonium-functionalized triarylphosphines

    OpenAIRE

    Snelders, D.J.M.; Siegler, M.A.M.; von Chrzanowski, L.S.; Spek, A.L.; van Koten, G.; Klein Gebbink, R.J.M.

    2011-01-01

    The Pt(II) coordination chemistry of oligocationic ammoniomethyl- and neutral aminomethyl-substituted triarylphosphines (L) is described. Complexes of the type PtX2(L)2 (X = Cl, I) have been isolated and characterized. For the hexa-meta-ammoniomethyl-substituted ligands [1]6+ and [2]6+, two ligands always occupy a trans-configuration with respect to each other in complexes of the type PtX2(L)2, while for the tri-para-ammoniomethyl-substituted ligand [7]3+, the trans/cis ratio is dependent on ...

  1. Experimental studies of axial magnetic fields generated in ultrashort-pulse laser-plasma interaction

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The quasistatic axial magnetic fields in plasmas produced by ultrashort laser pulses were measured by measuring the Faraday rotation angle of the backscattered emission. The spatial distribution of the axial magnetic field was obtained with a peak value as high as 170 Tesla. Theory suggests that the axial magnetic field is generated by dynamo effect in laser-plasma interaction.

  2. Final Activity Report: The Effects of Iron Complexing Ligands on the Long Term Ecosystem Response to Iron Enrichment of HNLC waters

    Energy Technology Data Exchange (ETDEWEB)

    Trick, Charles Gordon [Western University

    2013-07-30

    Substantial increases in the concentrations of the stronger of two Fe(III) complexing organic ligand classes measured during the mesoscale Fe enrichment studies IronEx II and SOIREE appeared to sharply curtailed Fe availability to diatoms and thus limited the efficiency of carbon sequestration to the deep. Detailed observations during IronEx II (equatorial Pacific Ocean) and SOIREE (Southern Ocean –Pacific sector) indicate that the diatoms began re-experiencing Fe stress even though dissolved Fe concentrations remained elevated in the patch. This surprising outcome likely is related to the observed increased concentrations of strong Fe(III)-complexing ligands in seawater. Preliminary findings from other studies indicate that diatoms may not readily obtain Fe from these chemical species whereas Fe bound by strong ligands appears to support growth of cyanobacteria and nanoflagellates. The difficulty in assessing the likelihood of these changes with in-situ mesoscale experiments is the extended monitoring period needed to capture the long-term trajectory of the carbon cycle. A more detailed understanding of Fe complexing ligand effects on long-term ecosystem structure and carbon cycling is essential to ascertain not only the effect of Fe enrichment on short-term carbon sequestration in the oceans, but also the potential effect of Fe enrichment in modifying ecosystem structure and trajectory.

  3. Final Technical Report: The Effects of Iron Complexing Ligands on the Long Term Ecosystem Response to Iron Enrichment of HNLC waters

    Energy Technology Data Exchange (ETDEWEB)

    Cochlan, William P.

    2008-06-13

    Substantial increases in the concentrations of the stronger of two Fe(III) complexing organic ligand classes measured during the mesoscale Fe enrichment studies IronEx II and SOIREE appeared to sharply curtailed Fe availability to diatoms and thus limited the efficiency of carbon sequestration to the deep. Detailed observations during IronEx II (equatorial Pacific Ocean) and SOIREE (Southern Ocean –Pacific sector) indicate that the diatoms began re-experiencing Fe stress even though dissolved Fe concentrations remained elevated in the patch. This surprising outcome likely is related to the observed increased concentrations of strong Fe(III)-complexing ligands in seawater. Preliminary findings from other studies indicate that diatoms may not readily obtain Fe from these chemical species whereas Fe bound by strong ligands appears to support growth of cyanobacteria and nanoflagellates. The difficulty in assessing the likelihood of these changes with in-situ mesoscale experiments is the extended monitoring period needed to capture the long-term trajectory of the carbon cycle. A more detailed understanding of Fe complexing ligand effects on long-term ecosystem structure and carbon cycling is essential to ascertain not only the effect of Fe enrichment on short-term carbon sequestration in the oceans, but also the potential effect of Fe enrichment in modifying ecosystem structure and trajectory.

  4. Effect of biquadratic exchange on the axial Heisenberg model: Application to the magnetic phase transitions in UNi sub 2 Si sub 2

    Energy Technology Data Exchange (ETDEWEB)

    Mailhot, A.; Plumer, M.L.; Caille, A. (Centre de Recherche en Physique du Solide et Departement de Physique, Universite de Sherbrooke, Sherbrooke, Quebec, J1K 2R1 (Canada)); Azaria, P. (Laboratoire de Physique Theorique des Liquides, Universite Pierre et Marie Curie, 4 place Jussieu, 75252 Paris CEDEX 05 (France))

    1992-05-01

    The influence of biquadratic exchange on the Heisenberg model with strong axial anisotropy is examined for the case of spins on a body-centered tetragonal lattice with competing bilinear exchange interactions along the {ital c} axis. Contrary to the usual axial next-nearest-neighbor Ising model with third-neighbor exchange also included, a low-temperature spin-wave calculation reveals that biquadratic exchange can stabilize the sequence of phases period 3{r arrow}period 2. Mean-field analysis, with support from Monte Carlo simulations, suggests a higher-temperature transition to an incommensurate state. This sequence of phase transitions has recently been observed in UNi{sub 2}Si{sub 2}. The importance of fluctuations is emphasized.

  5. Modeling the effect of unsteady flows on the time average flow field of a blade row embedded in an axial flow multistage turbomachine

    Science.gov (United States)

    Adamczyk, John J.

    1996-01-01

    The role of unsteady flow processes in establishing the performance of axial flow turbomachinery was investigated. The development of the flow model, as defined by the time average flow equations associated with the passage of the blade row embedded in a multistage configuration, is presented. The mechanisms for unsteady momentum and energy transport is outlined. The modeling of the unsteady momentum and energy transport are discussed. The procedure for simulating unsteady multistage turbomachinery flows is described.

  6. The effect of ligand substituent on crystal packing: Structural and theoretical studies of two Ga(III) supramolecular compounds

    Science.gov (United States)

    Soleimannejad, Janet; Nazarnia, Esfandiar

    2016-07-01

    A new Ga(III) supramolecular compound (4,4‧-bipyH2)[Ga(hpydc)2]2·7H2O (2) (where H2hpydc = 4-hydroxy-pyridine-2,6-dicarboxylic acid and 4,4‧-bipy = 4,4‧-bipyridine) was synthesized using the proton transfer reaction. Compound 2 was structurally characterized using single crystal X-ray diffraction, and it was shown that its asymmetric unit consists of two independent anionic Ga(III) complexes, one fully protonated 4,4‧-bipyridine and seven uncoordinated water molecules. In order to understand the effect of pyridine OH substituent on supramolecular interactions and crystal packing, compound 2 was compared with (bipyH2)[Ga(pydc)2]·(H2pydc)·4H2O (1) (where H2pydc = pyridine-2,6-dicarboxylic acid), that does not have an OH group on the pyridine ligand. The Density Functional Theory (DFT) and Natural Bond Orbital (NBO) calculations and also Atoms in Molecules (AIM) analysis were used to analyze the non-covalent interactions in both complexes. The calculation of non-covalent interactions' energy provides a useful means to investigate their effects in the crystal packing.

  7. Effective removal of heavy metals from industrial sludge with the aid of a biodegradable chelating ligand GLDA.

    Science.gov (United States)

    Wu, Qing; Cui, Yanrui; Li, Qilu; Sun, Jianhui

    2015-01-01

    Tetrasodium of N,N-bis(carboxymethyl) glutamic acid (GLDA), a novel readily biodegradable chelating ligand, was employed for the first time to remove heavy metals from industrial sludge generated from a local battery company. The extraction of cadmium, nickel, copper, and zinc from battery sludge with the presence of GLDA was studied under different experimental conditions such as contact times, pH values, as well as GLDA concentrations. Species distribution of metals in the sludge sample before and after extraction with GLDA was also analyzed. Current investigation showed that (i) GLDA was effective for Cd extraction from sludge samples under various conditions. (ii) About 89% cadmium, 82% nickel and 84% copper content could be effectively extracted at the molar ratio of GLDA:M(II)=3:1 and at pH=4, whereas the removal efficiency of zinc was quite low throughout the experiment. (iii) A variety of parameters, such as contact time, pH values, the concentration of chelating agent, stability constant, as well as species distribution of metals could affect the chelating properties of GLDA.

  8. EFFECTS OF SYNTETIC CANNABINOID RECEPTOR LIGANDS WIN 55.212-2 AND ANANDAMID UPON IN VITRO ACTIVITY OF IMMUNOCOMPETENT CELLS

    Directory of Open Access Journals (Sweden)

    E. G. Lobanova

    2009-01-01

    Full Text Available Abstract. Ability of cannabinoid receptor ligands WIN 55.212-2 and anandamid to inhibit synthesis of TNFα and IL-8 was studied in healthy donors and men with allergic disorders. To establish mechanism of action for investigated substances, the selective antagonists of the СВ1-receptor (SR141716A and for СВ2 - receptor (SR144528 were applied. Studies with whole blood dilutions allowed of approximating in vivo conditions when investigating biological properties of WIN-55.212-2 and anandamid. The synthetic cannabinoids WIN - 55.212-2 and anandamid at a concentration of 3-10 μМ were capable of reducing synthesis of TNFα and IL-8 in lipopolysaccharide-stimulated blood leukocytes, both from healthy donors and subjects with allergic disorders. It was revealed that the antagonist of СВ1-receptor (SR141716A did not exert a receptor-mediated effect for WIN-55.212-2 and anandamid. Meanwhile, a СВ2-receptor antagonist (SR144528 entirely eliminated completely the blocking effect of anandamid and WIN-55.212-2.

  9. Cytotoxic effects of 125I-labeled PBZr ligand PK 11195 in prostatic tumor cells: therapeutic implications

    International Nuclear Information System (INIS)

    The effect of [125I]PK 11195 was examined in human prostatic tumor cells (DU 145) in culture and compared with Na[125I] and non-radioactive PK 11195. [125I]PK 11195 was clearly cytocidal. The data for dose-related cell survival with [125I]PK 11195 showed a linear relationship. Na[125I] or non-labeled PK 11195 at similar concentrations did not lead to any cell killing. The uptake of [125I]PK 11195 and [3H]PK 11195 in cells was very similar. Fragmentation of DNA measured by agarose gel electrophoresis showed that exposure of DU 145 cells to [125I]PK 11195 for 1, 4 or 24 h caused no fragmentation. These results indicate that nuclear DNA is not the prime binding site for [125I]PK 11195, which is consistent with the presence of specific peripheral benzodiazepine receptors (PBZr) in the mitochondria. The cell killing effect of [125I]PK 11195 suggests the use of PBZr ligand for radiotherapy

  10. Two new dysprosium–organic frameworks contaning rigid dicarboxylate ligands: Synthesis and effect of solvents on the luminescent properties

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Huijie; Fan, Ruiqing, E-mail: fanruiqing@hit.edu.cn; Chen, Wei; Zheng, Xubin; Li, Kai; Wang, Ping; Yang, Yulin

    2013-11-15

    Two new two–dimensional (2D) dysprosium coordination polymers [Dy(2,4′-bpdc)(DMF){sub 2}(NO{sub 3})]{sub n} (1) and {[Dy(2,4′–bpdc)(1,4-BDC)_0_._5(DMF)(H_2O)]·1.5H_2O}{sub n} (2) (2,4′-H{sub 2}bpdc=2,4′–biphenyldicarboxylic acid, 1,4-H{sub 2}BDC=1,4–benzenedicarboxylic acid, DMF=N,N′-dimethylformamide) were synthesized under solvothermal condition and stucturally characterized by means of single-crystal X-ray diffraction, IR spectroscopy, and elemental analysis. Single-crystal X-ray analysis revealed that the two coordination polymers possess two types of 2D layered structures. From the viewpoint of network topology, the structures of 1 and 2 can be simplified as (4,4) network. We discuss the effect of solvents and temperature on luminescence properties. The fluorescence spectra of 1 at room temperature and 77 K in the solid-state are almost the same, except the stronger emission intensities derived from ligand–centered at 77 K. It is because the quenching by O3H oscillators was protected at low temperature. Coordination polymer 2 displays characteristic Dy{sup 3+} ion yellow–green luminescence under 290 nm excitation in DMSO (dimethyl sulfoxide), CH{sub 3}CN, and CH{sub 3}OH solvents. The fluorescence intensities of 2 increased in the order of DMSO>CH{sub 3}CN>CH{sub 3}OH. We also studied the fluorescence lifetimes of 1 and 2, and the results revealed that the lifetime in DMSO solvent at room temperature reached to 9.53 μs. Compared with the dysprosium coordination polymers, coordination polymer 2 presents a longer lifetime. Additionally, we calculate the triplet state T{sub 1} datum from the emission spectrum of the Gd{sup 3+} coordination polymer and discuss the energy transfer mechanisms. The energy transfer process from the lowest triplet state energy level of 2,4′-H{sub 2}bpdc ligand to the {sup 4}F{sub 9/2} state energy level of Dy{sup 3+} ion is inefficient for both 1 and 2. The energy transfer process is effective after we

  11. The Effect of Hg(II) on the Optical Characteristics of Cycloiridated 2-Phenylbenzothiazole Complexes with Chelating Ligands Containing Sulfur Donor Atoms

    Science.gov (United States)

    Katlenok, E. A.; Balashev, K. P.

    2016-03-01

    The [Ir(bt)2(S^S)], [Ir(bt)2(S^N)], and [Ir(bt)2(CH3CN)2]PF6 complexes, where (bt)- is a deprotonated form of 2-phenylbenzothiazole and (S^S)- and (S^N)- are diethyldithiocarbamate, O-ethyldithiocarbonate, 2-mercaptobenzothiazolate, 2-mercaptobenzoxazolate, and 2-mercaptopyridinate ions, and the effect of Hg(II), Cu(II), Cd(II), and Zn(II) cations on the optical characteristics of these complexes are studied by electron absorption spectroscopy and emission spectroscopy. A hypsochromic shift of the absorption and phosphorescence bands of complexes in substituting the (S^S)- and (S^N)- chelating ligands with acetonitrile ligands is attributed to a lower energy of d Ir orbitals compared with the mixed d Ir/ p(S) orbitals. It is shown that the presence of Hg(II) cations results in a hypsochromic shift of the absorption and phosphorescence bands of complexes [Ir(bt)2(S^S)] and [Ir(bt)2(S^N)] because of an effective reaction of substitution of chelating ligands to acetonitrile ligands.

  12. Proto-I axial-focusing experiments

    International Nuclear Information System (INIS)

    The time-integrated axial (z) focus of the 4.5-cm-radius Proto I (1.5 MV, 500 kA) radial proton diode is presently limited to approx. 3 mm FWHM. This result is obtained with current neutralized beam transport in a gas cell with 6 Torr argon. If the vertical local divergence were the same (10 or less) as the horizontal divergence, the local divergence alone would produce a 1.5 mm FWHM focus. The axial focal size is evidently limited by time-dependent effects. These are studied by observing the beam incident upon various targets with two time-resolved pinhole cameras. The first camera observes Rutherford-scattered protons from gold targets with an array of 11 siicon PIN detectors. The second camera observes K/sub α/-fluorescence from aluminum targets with 4 independently-gated microchannel plates imaging tubes

  13. DYNAMIC RESPONSES OF VISCOELASTIC AXIALLY MOVING BELT

    Institute of Scientific and Technical Information of China (English)

    李映辉; 高庆; 蹇开林; 殷学纲

    2003-01-01

    Based on the Kelvin viscoelastic differential constitutive law and the motion equation of the axially moving belt, the nonlinear dynamic model of the viscoelastic axial moving belt was established. And then it was reduced to be a linear differential system which the analytical solutions with a constant transport velocity and with a harmonically varying transport velocity were obtained by applying Lie group transformations. According to the nonlinear dynamic model, the effects of material parameters and the steady-state velocity and the perturbed axial velocity of the belt on the dynamic responses of the belts were investigated by the research of digital simulation. The result shows: 1 ) The nonlinear vibration frequency of the belt will become small when the relocity of the belt increases. 2 ) Increasing the value of viscosity or decreasing the value of elasticity leads to a deceasing in vibration frequencies. 3 ) The most effects of the transverse amplitudes come from the frequency of the perturbed velocity when the belt moves with harmonic velocity.

  14. Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins.

    Science.gov (United States)

    Ngo, Van; da Silva, Mauricio C; Kubillus, Maximilian; Li, Hui; Roux, Benoît; Elstner, Marcus; Cui, Qiang; Salahub, Dennis R; Noskov, Sergei Yu

    2015-10-13

    Despite decades of investigations, the principal mechanisms responsible for the high affinity and specificity of proteins for key physiological cations K(+), Na(+), and Ca(2+) remain a hotly debated topic. At the core of the debate is an apparent need (or lack thereof) for an accurate description of the electrostatic response of the charge distribution in a protein to the binding of an ion. These effects range from partial electronic polarization of the directly ligating atoms to long-range effects related to partial charge transfer and electronic delocalization effects. While accurate modeling of cation recognition by metalloproteins warrants the use of quantum-mechanics (QM) calculations, the most popular approximations used in major biomolecular simulation packages rely on the implicit modeling of electronic polarization effects. That is, high-level QM computations for ion binding to proteins are desirable, but they are often unfeasible, because of the large size of the reactive-site models and the need to sample conformational space exhaustively at finite temperature. Several solutions to this challenge have been proposed in the field, ranging from the recently developed Drude polarizable force-field for simulations of metalloproteins to approximate tight-binding density functional theory (DFTB). To delineate the usefulness of different approximations, we examined the accuracy of three recent and commonly used theoretical models and numerical algorithms, namely, CHARMM C36, the latest developed Drude polarizable force fields, and DFTB3 with the latest 3OB parameters. We performed MD simulations for 30 cation-selective proteins with high-resolution X-ray structures to create ensembles of structures for analysis with different levels of theory, e.g., additive and polarizable force fields, DFTB3, and DFT. The results from DFT computations were used to benchmark CHARMM C36, Drude, and DFTB3 performance. The explicit modeling of quantum effects unveils the key

  15. Reproducibility over time and effect of low-dose aspirin on soluble P-selectin and soluble CD40 ligand.

    Science.gov (United States)

    Valdes, Vanessa; Nardi, Michael A; Elbaum, Lindsay; Berger, Jeffrey S

    2015-07-01

    Platelet markers [soluble CD40 ligand (sCD40L) and soluble p selectin (sPselectin)] are associated with platelet activation and cardiovascular events. We sought to investigate the reproducibility of these markers over time and the effect of low-dose aspirin on sCD40L and sPselectin in plasma and serum. Following an overnight fast, 40 healthy volunteers had weekly phlebotomy and were administered aspirin 81 mg/day between weeks 3 and 4. Reproducibility over time was assessed by coefficient of variation (CV) and inter-class correlation coefficient. Correlation between markers was assessed using Pearson r statistic. Difference between levels pre- and post-aspirin was measured with Wilcoxon signed-rank test. Data are presented as median (interquartile range). sCD40L and sPselectin measurements were reproducible over time in plasma and serum (CV < 10 %). Measurement of sCD40L and sPselectin in plasma correlated with levels in serum before aspirin and after aspirin. There was no significant correlation between sCD40L and sPselectin. After 1-week of aspirin 81 mg/day, there was a reduction in sCD40L and sPselectin in serum and plasma, respectively. Soluble CD40L and sPselectin are independent markers that are reproducible over time in both plasma and sera and are reduced by 1-week of low-dose aspirin.

  16. Effect of cisplatin alone or combined with monoclonal anti-programmed death ligand-1 anti-body on lung adenocarcinoma cell line SPCA-1 and T lymphocytes

    Institute of Scientific and Technical Information of China (English)

    潘雪

    2014-01-01

    Objective To observe the effect of cisplatin alone or combined with anti-programmed death ligand 1 monoclonal antibody(anti-PD-L1 mA b)on the co-culture system of lung adenocarcinoma SPCA-1 cells and T lymphocytes,and therefore to study the immunotherapeutic effect of anti-PD-L1 mA b on lung cancer.Methods Human adenocarcinoma SPCA-1 cell line was selected by

  17. Simulation of an Axial Vircator

    CERN Document Server

    Tikhomirov, V V

    2013-01-01

    An algorithm of particle-in-cell simulations is described and tested to aid further the actual design of simple vircators working on axially symmetric modes. The methods of correction of the numerical solution, have been chosen and jointly tested, allow the stable simulation of the fast nonlinear multiflow dynamics of virtual cathode formation and evolution, as well as the fields generated by the virtual cathode. The selected combination of the correction methods can be straightforwardly generalized to the case of axially nonsymmetric modes, while the parameters of these correction methods can be widely used to improve an agreement between the simulation predictions and the experimental data.

  18. Uptake of cadmium by hydroponically grown, mature Eucalyptus camaldulensis saplings and the effect of organic ligands.

    Science.gov (United States)

    Fine, P; Rathod, Paresh H; Beriozkin, A; Mingelgrin, U

    2013-01-01

    The potential suitability of Eucalyptus camaldulensis for Cd phytoextraction was tested in a hydroponic study. Saplings were exposed to 4.5 and 89 microM Cd for one month, with and without EDTA and s,s-EDDS at 0.1, 1, and 5 mM. The saplings' growth was not affected at the 4.5 microM Cd concentration, yet it decreased 3-fold at 89 microM, and almost all the Cd taken up was immobilized in the roots, reaching 360 and 5300 mg Cd kg(-1), respectively (approximately 75% of which was non-washable in acid). The respective Cd root-to-shoot translocation factors were 0.14 and approximately 5*10(-4). At 0.1 mM concentration, EDTA and EDDS had no effect or even a positive effect on the saplings growth. This was reversed at 1 mM, and the chelants became lethal at the 5 mM concentration. At 89 microM Cd in the growth medium, 0.1 mM EDTA increased Cd translocation into the shoots by almost 10-fold, however it strongly reduced Cd content inside the roots. This hydroponic study indicates the feasibility of E. camaldulensis use for cleanup Cd-contaminated soils at environmental concentrations, both for site stabilization (phytostabilization) and gradual remediation (phytoextraction). EDTA was shown to be much more efficient in enhancing Cd translocation than s,s-EDDS. PMID:23819299

  19. Biotic ligand modeling approach: Synthesis of the effect of major cations on the toxicity of metals to soil and aquatic organisms.

    Science.gov (United States)

    Ardestani, Masoud M; van Straalen, Nico M; van Gestel, Cornelis A M

    2015-10-01

    The biotic ligand model (BLM) approach is used to assess metal toxicity, taking into account the competition of other cations with the free metal ions for binding to the biotic ligand sites of aquatic and soil organisms. The bioavailable fraction of metals, represented by the free metal ion, is a better measure than the total concentration for assessing their potential risk to the environment. Because BLMs are relating toxicity to the fraction of biotic ligands occupied by the metal, they can be useful for investigating factors affecting metal bioaccumulation and toxicity. In the present review, the effects of major cations on the toxicity of metals to soil and aquatic organisms were comprehensively studied by performing a meta-analysis of BLM literature data. Interactions at the binding sites were shown to be species- and metal-specific. The main factors affecting the relationships between toxicity and conditional binding constants for metal binding at the biotic ligand appeared to be Ca(2+) , Mg(2+) , and protons. Other important characteristics of the exposure medium, such as levels of dissolved organic carbon and concentrations of other cations, should also be considered to obtain a proper assessment of metal toxicity to soil and aquatic organisms.

  20. Multifaceted effects of synthetic TLR2 ligand and Legionella pneumophilia on Treg-mediated suppression of T cell activation

    Directory of Open Access Journals (Sweden)

    Sutmuller Roger PM

    2011-03-01

    Full Text Available Abstract Background Regulatory T cells (Treg play a crucial role in maintaining immune homeostasis and self-tolerance. The immune suppressive effects of Tregs should however be limited in case effective immunity is required against pathogens or cancer cells. We previously found that the Toll-like receptor 2 (TLR2 agonist, Pam3CysSK4, directly stimulated Tregs to expand and temporarily abrogate their suppressive capabilities. In this study, we evaluate the effect of Pam3CysSK4 and Legionella pneumophila, a natural TLR2 containing infectious agent, on effector T (Teff cells and dendritic cells (DCs individually and in co-cultures with Tregs. Results TLR2 agonists can directly provide a co-stimulatory signal inducing enhanced proliferation and cytokine production of naive CD4+ Teff cells. With respect to cytokine production, DCs appear to be most sensitive to low amounts of TLR agonists. Using wild type and TLR2-deficient cells in Treg suppression assays, we accordingly show that all cells (e.g. Treg, Teff cells and DCs contributed to overcome Treg-mediated suppression of Teff cell proliferation. Furthermore, while TLR2-stimulated Tregs readily lost their ability to suppress Teff cell proliferation, cytokine production by Teff cells was still suppressed. Similar results were obtained upon stimulation with TLR2 ligand containing bacteria, Legionella pneumophila. Conclusions These findings indicate that both synthetic and natural TLR2 agonists affect DCs, Teff cells and Treg directly, resulting in multi-modal modulation of Treg-mediated suppression of Teff cells. Moreover, Treg-mediated suppression of Teff cell proliferation is functionally distinct from suppression of cytokine secretion.

  1. The effect of dual ligand-targeted micelles on the delivery and efficacy of poorly soluble drug for cancer therapy.

    Science.gov (United States)

    Sawant, Rupa R; Jhaveri, Aditi M; Koshkaryev, Alexander; Qureshi, Farooq; Torchilin, Vladimir P

    2013-08-01

    We prepared and evaluated transferrin (Tf) and monoclonal antibody (mAb) 2C5-modified dual ligand-targeted poly(ethylene glycol)-phosphatidylethanolamine micelles loaded with a poorly soluble drug, R547 (a selective adenosine triphosphate-competitive cyclin-dependent kinase inhibitor) for enhancement of targeting efficiency and cytotoxicity in vitro and in vivo to A2780 ovarian carcinoma compared to single ligand-targeted micelles. Micellar solubilization significantly improved the solubility of R547 from 1 to 800 μg/mL. The size of modified and non-modified micelles was 13-16 nm. Flow cytometry indicated significantly enhanced cellular association of dual ligand-targeted micelles compared to single ligand-targeted micelles. Confocal microscopy confirmed the Tf receptor-mediated endocytosis of rhodamine-labeled Tf-modified micelles after staining the micelle-treated cells with the endosomal marker Tf-Alexa488. The optimized dual-targeted micelles enhanced cytotoxicity in vitro against A2780 ovarian cancer cells compared to plain and single ligand-targeted micelles. Interestingly, in vivo anti-tumor efficacy was more pronounced for the preparation with a single-targeting ligand (Tf). The specific combination Tf and mAb 2C5 did not yield the expected increase in efficacy as was observed in vitro. This observation suggests that the relationships between targeting ligands in vivo could be more complex than in simplified in vitro systems, and the results of the optimization process should always be verified in vivo. PMID:23594094

  2. Evaluation of an intranasal virosomal vaccine against respiratory syncytial virus in mice: effect of TLR2 and NOD2 ligands on induction of systemic and mucosal immune responses.

    Directory of Open Access Journals (Sweden)

    Muhammad Shafique

    Full Text Available INTRODUCTION: RSV infection remains a serious threat to newborns and the elderly. Currently, there is no vaccine available to prevent RSV infection. A mucosal RSV vaccine would be attractive as it could induce mucosal as well as systemic antibodies, capable of protecting both the upper and lower respiratory tract. Previously, we reported on a virosomal RSV vaccine for intramuscular injection with intrinsic adjuvant properties mediated by an incorporated lipophilic Toll-like receptor 2 (TLR2 ligand. However, it has not been investigated whether this virosomal RSV vaccine candidate would be suitable for use in mucosal immunization strategies and if additional incorporation of other innate receptor ligands, like NOD2-ligand, could further enhance the immunogenicity and protective efficacy of the vaccine. OBJECTIVE: To explore if intranasal (IN immunization with a virosomal RSV vaccine, supplemented with TLR2 and/or NOD2-ligands, is an effective strategy to induce RSV-specific immunity. METHODS: We produced RSV-virosomes carrying TLR2 (Pam3CSK4 and/or NOD2 (L18-MDP ligands. We tested the immunopotentiating properties of these virosomes in vitro, using TLR2- and/or NOD2-ligand-responsive murine and human cell lines, and in vivo by assessing induction of protective antibody and cellular responses upon IN immunization of BALB/c mice. RESULTS: Incorporation of Pam3CSK4 and/or L18-MDP potentiates the capacity of virosomes to activate (antigen-presenting cells in vitro, as demonstrated by NF-κB induction. In vivo, incorporation of Pam3CSK4 in virosomes boosted serum IgG antibody responses and mucosal antibody responses after IN immunization. While L18-MDP alone was ineffective, incorporation of L18-MDP in Pam3CSK4-carrying virosomes further boosted mucosal antibody responses. Finally, IN immunization with adjuvanted virosomes, particularly Pam3CSK4/L18-MDP-adjuvanted-virosomes, protected mice against infection with RSV, without priming for enhanced

  3. Anxiolytic effects of dopamine receptor ligands: I. Involvement of dopamine autoreceptors.

    Science.gov (United States)

    Bartoszyk, G D

    1998-01-01

    The anxiolytic-like properties of dopamine agonists and antagonists with different receptor profiles were investigated in the ultrasonic vocalization test in rats after subcutaneous administration. Only dopamine D2 receptor agonists inhibited ultrasonic vocalization with the following ED50 values: apomorphine (0.07 mg/kg), quinelorane (0.01 mg/kg), quinpirole (0.04 mg/kg), pramipexole (0.09 mg/kg), roxindole (0.04 mg/kg), talipexole (0.04 mg/kg), (+/-)-7-OH-DPAT (0.05 mg/kg), (+/-)-PPHT (0.03 mg/kg), (-)-TNPA (0.06 mg/kg), PD128907 (0.13 mg/kg). The D2 antagonists haloperidol, mazapertine, raclopride, remoxipride, L745870, U99194A, U101958 and S(-)-DS121, the partial agonists PD143188 and preclamol, the selective D1 agonist R(+)-SKF38393 and the D1 antagonist SCH23390, and the uptake inhibitors GBR12909, GBR12935 and indatraline lacked significant inhibitory effects on ultrasonic vocalization. Because at least some of the D2 receptor agonists investigated have selectivity for dopamine autoreceptors, it is speculated that the dopamine autoreceptor may be a target for the development of new antianxiety drugs. PMID:9472724

  4. Design and Simulation of Axial Flow Maglev Blood Pump

    OpenAIRE

    Huachun Wu; Ziyan Wang; Xujun Lv

    2011-01-01

    The axial flow maglev blood pump (AFMBP) has become a global research focus and emphasis for artificial ventricular assist device, which has no mechanical contact, mechanical friction, compact structure and light weight, can effectively solve thrombus and hemolysis. Magnetic suspension and impeller is two of the important parts in the axial flow maglev blood pump, and their structure largely determines the blood pump performance. The research adopts electromagnetic and fluid finite element an...

  5. Particle simulation of an improved axially extracted vircator

    International Nuclear Information System (INIS)

    An axially extracted virtual cathode oscillator (vircator) with a feedback annulus is proposed and configured through particle-in-cell (PIC) simulation. In this paper, the effects of the feedback mechanism are studied through PIC method. The simulated results indicate that the improved new vircator can increase the output power twice large than that of the axially-extracted conventional vircator under the same condition. On the other hand, it can narrow the bandwidth and purify the modes

  6. Particle Simulation of an Improved Axially Extracted Vircator

    Institute of Scientific and Technical Information of China (English)

    刘振祥; 舒挺; 张建德; 钱宝良

    2003-01-01

    An axially extracted virtual cathode oscillator (vircator) with a feedback annulusis proposed and configured through particle-in-cell (PIC) simulation in Ref. [1]. In this paper,the effects of the feedback mechanism are studied through PIC method. The simulated resultsindicate that the improved new vircator can increase the output power twice large than that ofthe axially-extracted conventional vircator under the same condition. On the other hand, it cannarrow the bandwidth and purify the modes.

  7. Ligand Identification Scoring Algorithm (LISA)

    Science.gov (United States)

    Zheng, Zheng; Merz, Kenneth M.

    2011-01-01

    A central problem in de novo drug design is determining the binding affinity of a ligand with a receptor. A new scoring algorithm is presented that estimates the binding affinity of a protein-ligand complex given a three-dimensional structure. The method, LISA (Ligand Identification Scoring Algorithm), uses an empirical scoring function to describe the binding free energy. Interaction terms have been designed to account for van der Waals (VDW) contacts, hydrogen bonding, desolvation effects and metal chelation to model the dissociation equilibrium constants using a linear model. Atom types have been introduced to differentiate the parameters for VDW, H-bonding interactions and metal chelation between different atom pairs. A training set of 492 protein-ligand complexes was selected for the fitting process. Different test sets have been examined to evaluate its ability to predict experimentally measured binding affinities. By comparing with other well known scoring functions, the results show that LISA has advantages over many existing scoring functions in simulating protein-ligand binding affinity, especially metalloprotein-ligand binding affinity. Artificial Neural Network (ANN) was also used in order to demonstrate that the energy terms in LISA are well designed and do not require extra cross terms. PMID:21561101

  8. Axial- and radial-resolved electron density and excitation temperature of aluminum plasma induced by nanosecond laser: Effect of the ambient gas composition and pressure

    Directory of Open Access Journals (Sweden)

    Mahmoud S. Dawood

    2015-11-01

    Full Text Available The spatial variation of the characteristics of an aluminum plasma induced by a pulsed nanosecond XeCl laser is studied in this paper. The electron density and the excitation temperature are deduced from time- and space- resolved Stark broadening of an ion line and from a Boltzmann diagram, respectively. The influence of the gas pressure (from vacuum up to atmospheric pressure and compositions (argon, nitrogen and helium on these characteristics is investigated. It is observed that the highest electron density occurs near the laser spot and decreases by moving away both from the target surface and from the plume center to its edge. The electron density increases with the gas pressure, the highest values being occurred at atmospheric pressure when the ambient gas has the highest mass, i.e. in argon. The excitation temperature is determined from the Boltzmann plot of line intensities of iron impurities present in the aluminum target. The highest temperature is observed close to the laser spot location for argon at atmospheric pressure. It decreases by moving away from the target surface in the axial direction. However, no significant variation of temperature occurs along the radial direction. The differences observed between the axial and radial direction are mainly due to the different plasma kinetics in both directions.

  9. Application of the wavelet transforms on axial strain calculation in ultrasound elastography

    Institute of Scientific and Technical Information of China (English)

    LUO Jianwen; BAI Jing; SHAO Jinhua

    2006-01-01

    In ultrasound elastography, the axial strain distribution within biological tissues is calculated as the numerical derivative (differentiation) of the estimated axial displacement field. Unfortunately, the numerical derivative is unstable because it can greatly amplify the noises, especially at high frequencies. This work focuses on the axial strain calculation from the estimated axial displacements using wavelet transforms (WTs), including continuous wavelet transforms (CWTs) and discrete wavelet transforms (DWTs). The feasibility of the WT-based method using the quadratic spline function is verified by computer simulations and some phantom data. Results indicate that the WT-based method can effectively reduce the noise amplification in axial strain calculation.

  10. Axial electron-channelling analysis of perovskite

    International Nuclear Information System (INIS)

    The orientation dependence of characteristic X-ray emission (the Borrmann effect) under near-zone-axis diffraction conditions has been used to identify the site preferences of strontium, zirconium and uranium impurities within a CaTiO3 (perovskite) host structure. As characteristic emission lines from these impurities occur at both higher and lower energies than the calcium or titanium K-shell excitations, effects of delocalization are clearly measureable, and are used as a tool in axial electron channeling or ALCHEMI analysis. It is found that strontium and uranium strongly partition into calcium sites, whereas zirconium occupies titanium sites. (author)

  11. ANALYSIS OF PULSATILE BLOOD FLOW IN AXIALLY MOVING ARTERIES

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    In order to study motional properties of pulsatile blood flow in axially moving arteries, the authors derived some expressions of the pulsatile blood flow from the basic equations of motion for blood and vascular walls, including an axial blood velocity equation, a flow rate equation and a wall shear stress equation, which described not only the overall axial movement of the arteries but also the elastic properties of the vascular walls, discussed the effects of the arterial wall elasticity on the wall shear stress in coronary arteries in terms of these expressions, and analyzed changes of motional properties of pulsatile blood flow between an elastic arterial tube model and a rigid tube model. The results proved the inference by J.E. Moore Jr. et al. (1994) that the axial movement of arteries be as important in determining coronary artery hemodynamics as the elastic property of the vascular wall.

  12. Clinical Use of PPARγ Ligands in Cancer

    Directory of Open Access Journals (Sweden)

    Jennifer L. Hatton

    2008-01-01

    Full Text Available The role of PPARγ in adipocyte differentiation has fueled intense interest in the function of this steroid nuclear receptor for regulation of malignant cell growth and differentiation. Given the antiproliferative and differentiating effects of PPARγ ligands on liposarcoma cells, investigation of PPARγ expression and ligand activation in other solid tumors such as breast, colon, and prostate cancers ensued. The anticancer effects of PPARγ ligands in cell culture and rodent models of a multitude of tumor types suggest broad applicability of these agents to cancer therapy. This review focuses on the clinical use of PPARγ ligands, specifically the thiazolidinediones, for the treatment and prevention of cancer.

  13. G-quadruplex DNA-based asymmetric catalysis of michael addition: Effects of sonication, ligands, and co-solvents.

    Science.gov (United States)

    Zhao, Hua; Shen, Kai

    2016-07-01

    There is an escalating interest of using double stranded DNA molecules as a chiral scaffold to construct metal-biomacromolecule hybrid catalysts for asymmetric synthesis. Several recent studies also evaluated the use of G-quadruplex DNA-based catalysts for asymmetric Diels-Alder and Friedel-Crafts reactions. However, there is still a lack of understanding of how different oligonucleotides, salts (such as NaCl and KCl), metal ligands and co-solvents affect the catalytic performance of quadruplex DNA-based hybrid catalysts. In this study, we aim to systematically evaluate these key factors in asymmetric Michael addition reactions, and to examine the conformational and molecular changes of DNA by circular dichroism (CD) spectroscopy and gel electrophoresis. We achieved up to 95% yield and 50% enantiomeric excess (ee) when the reaction of 2-acylimidazole 1a and dimethylmalonate was catalyzed by 5'-G3 (TTAG3 )3 -3' (G4DNA1) in 20 mM MOPS (pH 6.5) containing 50 mM KCl and 40 µM [Cu(dmbipy)(NO3 )2 ], and G4DNA1 was pre-sonicated in ice bath for 10 min prior to the reaction. G-quadruplex-based hybrid catalysts provide a new tool for asymmetric catalysis, but future mechanistic studies should be sought to further improve the catalytic efficiency. The current work presents a systematic study of asymmetric Michael addition catalyzed by G-quadruplex catalysts constructed via non-covalent complexing, and an intriguing finding of the effect of pre-sonication on catalytic efficiency. © 2016 American Institute of Chemical Engineers Biotechnol. Prog., 32:891-898, 2016. PMID:27090055

  14. EXPRESSION OF MATRIX METALLOPROTEINASE-7 AND FAS LIGAND: THEIR APOPTOSIS-INDUCING EFFECT ON GASTRIC CANCER CELLS

    Institute of Scientific and Technical Information of China (English)

    郑华川; 杨雪飞; 孙晋民; 李晓晗; 姜卫国; 张荫昌; 辛彦

    2003-01-01

    Objective: To investigate the expression of matrix metalloproteinase-7 (MMP-7) and Fas ligand (FasL) in gastric cancer and explore their role in progression of gastric cancer. Methods: Formalin-fixed paraffin and embedded tissues of primary gastric cancer and adjacent non-tumor mucosa from 113 cases were evaluated for MMP-7, FasL and Capase-3 expression by streptavidin-peroxidase (S-P) immunohistochemistry. The expression of the first two proteins in cancer cells of primary foci was compared with clinicopathological parameters of tumors. We also observed the correlation of MMP-7 and FasL expression with Caspase-3 expression in cancer cells of primary foci. Results: MMP-7 positive immunostaining was less frequently detected in adjacent epithelial cells than in cancer cells of primary foci of gastric cancer (P0.05). FasL expression was correlated with tumor size, invasive depth, metastasis, Lauren's classification, histological classification (P0.05). Cancer cells of primary foci expressed less Caspase-3 than their adjacent epithelial cells (P<0.05, 32.7% vs 50.4%). There was an obvious correlation between FasL, MMP-7 and Caspase-3 expression in cancer cells of primary foci (P<0.05). Co-expression of MMP-7 and FasL paralleled with Caspase-3 expression in cancer cells of primary foci (P<0.05). Conclusion: MMP-7 and FasL expression was up-regulated in gastric carcinogenesis and was principally involved in progression of gastric cancer. FasL expression could reflect the differentiation of gastric cancer cells and underlie the molecular mechanisms of different pathways of gastric tumorigenesis. Co-expression of MMP-7 and FasL could have apoptosis-inducing effect on gastric cancer cells.

  15. Computer axial tomography in geosciences

    International Nuclear Information System (INIS)

    Computer Axial Tomography (CAT) is one of the most adequate non-invasive techniques for the investigation of the internal structure of a large category of objects. Initially designed for medical investigations, this technique, based on the attenuation of X- or gamma-ray (and in some cases neutrons), generates digital images which map the numerical values of the linear attenuation coefficient of a section or of the entire volume of the investigated sample. Shortly after its application in medicine, CAT has been successfully used in archaeology, life sciences, and geosciences as well as for the industrial materials non-destructive testing. Depending on the energy of the utilized radiation as well as on the effective atomic number of the sample, CAT can provide with a spatial resolution of 0.01 - 0.5 mm, quantitative as well as qualitative information concerning local density, porosity or chemical composition of the sample. At present two types of axial Computer Tomographs (CT) are in use. One category, consisting of medical as well as industrial CT is equipped with X-ray tubes while the other uses isotopic gamma-ray sources. CT provided with intense X-ray sources (equivalent to 12-15 kCi or 450-550 TBq) has the advantage of an extremely short running time (a few seconds and even less) but presents some disadvantages known as beam hardening and absorption edge effects. These effects, intrinsically related to the polychromatic nature of the X-rays generated by classical tubes, need special mathematical or physical corrections. A polychromatic X-ray beam can be made almost monochromatic by means of crystal diffraction or by using adequate multicomponent filters, but these devices are costly and considerably diminish the output of X-ray generators. In the case of CT of the second type, monochromatic gamma-rays generated by radioisotopic sources, such as 169 Yb (50.4 keV), 241 Am (59 keV), 192 Ir (310.5 and 469.1 keV ) or 137 Cs (662.7 keV), are used in combination with

  16. Forced axial segregation in axially inhomogeneous rotating systems

    Science.gov (United States)

    González, S.; Windows-Yule, C. R. K.; Luding, S.; Parker, D. J.; Thornton, A. R.

    2015-08-01

    Controlling segregation is both a practical and a theoretical challenge. Using a novel drum design comprising concave and convex geometry, we explore, through the application of both discrete particle simulations and positron emission particle tracking, a means by which radial size segregation may be used to drive axial segregation, resulting in an order of magnitude increase in the rate of separation. The inhomogeneous drum geometry explored also allows the direction of axial segregation within a binary granular bed to be controlled, with a stable, two-band segregation pattern being reliably and reproducibly imposed on the bed for a variety of differing system parameters. This strong banding is observed to persist even in systems that are highly constrained in the axial direction, where such segregation would not normally occur. These findings, and the explanations provided of their underlying mechanisms, could lead to radical new designs for a broad range of particle processing applications but also may potentially prove useful for medical and microflow applications.

  17. Transport and Retention of CdSe/ZnS Quantum Dots in Saturated Sand: Effects of Organic Ligands, pH and Ionic Strength

    Science.gov (United States)

    Li, Chunyan; Snee, Preston; Darnault, Christophe

    2016-04-01

    The presence of nanomaterials in soil, water, and air systems following their life cycle or accidents and their effects on the environment and public health are inevitable. Ability to forecast the public health and ecological impacts of these nanomaterials encountered in the environment is limited. Therefore, it is critical to be able to predict the fate and transport on nanomaterials in the environment, in particular the subsurface, in order to conduct risk assessments. To assess the transport and retention of nanomaterials in the subsurface environment, we selected quantum dots (QDs). QDs are metal and semiconductor based nanomaterials that are essential to nanoscience and nanotechnology. Understanding the parameters that effect the transport and retention of QDs in the soil water environment is critical. Natural organic ligands are commonly found in soils and impact the soil physico-chemical processes through multifaceted reactions with metal ions present in soil solution and ligand exchange reactions on soil surfaces. Therefore, ligands may modify the surface properties of QDs and effect their stability, transport and retention in the subsurface environment. In this research, size, surface charge, and stability of CdSe/ZnS QDs in water solutions are monitored in batch experiments. The influence of organic ligands (acetate, oxalate, and citrate) on the stability of QDs at different pHs (1.5, 3.5, 5, 7 and 9) and ionic strengths (0.05 and 0.1 M) conditions were examined. The stability and aggregation phenomena of QDs were studied using UV-vis and DLS methods. Parameters from batch studies were selected to establish chemical conditions to be used in transport experiments to produce breakthrough curves and retention profiles in order to characterize the fate and transport of QDs in saturated sand. These transport experiments are essential to understand the mobility and retention processes in porous media where QD interactions with surfaces of heterogeneous

  18. Opposing effects of the anesthetic propofol at pentameric ligand-gated ion channels mediated by a common site

    DEFF Research Database (Denmark)

    Lynagh, Timothy Peter; Laube, Bodo

    2014-01-01

    Propofol is an intravenous general anesthetic that alters neuronal excitability by modulating agonist responses of pentameric ligand-gated ion channels (pLGICs). Evidence suggests that propofol enhancement of anion-selective pLGICs is mediated by a binding site between adjacent subunits, whereas ...

  19. Diastereoselective Addition of α-Metalated Sulfoxides to Imines Revisited: Mechanism, Computational Studies, and the Effect of External Chiral Ligands

    DEFF Research Database (Denmark)

    Pedersen, Brian; Rein, Tobias; Søtofte, Inger;

    2003-01-01

    six-membered "flat chair") was probed by quantum mechanical calculations, which underpinned the idea of using external chiral ligands to enhance the diastereoselectivity of otherwise moderately selective reactions. In this way, the diastereomeric ratio of the product 3a could be raised from (84 : 16...

  20. Host-guest complexation. 18. Effects on cation binding of convergent ligand sites appended to macrocyclic polyethers

    International Nuclear Information System (INIS)

    Syntheses are reported for 16 new macrocyclic polyether ligand systems which contain potentially convergent side chains containing additional binding sites. The free energies of association of these systems in CDCl3 at 250C with Li+, Na+, K+, Rb+, Cs+, NH4+, CH3NH3+, and t-BuNH3+ picrates were determined

  1. Chiral benzamidinate ligands in rare-earth-metal coordination chemistry.

    Science.gov (United States)

    Benndorf, Paul; Kratsch, Jochen; Hartenstein, Larissa; Preuss, Corinna M; Roesky, Peter W

    2012-11-01

    The treatment of the recently reported potassium salt (S)-N,N'-bis-(1-phenylethyl)benzamidinate ((S)-KPEBA) and its racemic isomer (rac-KPEBA) with anhydrous lanthanide trichlorides (Ln = Sm, Er, Yb, Lu) afforded mostly chiral complexes. The tris(amidinate) complex [{(S)-PEBA}(3)Sm], bis(amidinate) complexes [{Ln(PEBA)(2)(μ-Cl)}(2)] (Ln = Sm, Er, Yb, Lu), and mono(amidinate) compounds [Ln(PEBA)(Cl)(2)(thf)(n)] (Ln = Sm, Yb, Lu) were isolated and structurally characterized. As a result of steric effects, the homoleptic 3:1 complexes of the smaller lanthanide atoms Yb and Lu were not accessible. Furthermore, chiral bis(amidinate)-amido complexes [{(S)-PEBA}(2)Ln{N(SiMe(3))(2)}] (Ln = Y, Lu) were synthesized by an amine-elimination reaction and salt metathesis. All of these chiral bis- and tris(amidinate) complexes had additional axial chirality and they all crystallized as diastereomerically pure compounds. By using rac-PEBA as a ligand, an achiral meso arrangement of the ligands was observed. The catalytic activities and enantioselectivities of [{(S)-PEBA}(2)Ln{N(SiMe(3))(2)}] (Ln = Y, Lu) were investigated in hydroamination/cyclization reactions. A clear dependence of the rate of reaction and enantioselectivity on the ionic radius was observed, which showed higher reaction rates but poorer enantioselectivities for the yttrium compound. PMID:23015310

  2. View of the Axial Field Spectrometer

    CERN Multimedia

    1980-01-01

    The Axial Field Spectrometer, with the vertical uranium/scintillator calorimeter and the central drift chamber retracted for service. One coil of the Open Axial Field Magnet is just visible to the right.

  3. Stabilization of coordinatively unsaturated Ir4 clusters with bulky ligands: a comparative study of chemical and mechanical effects.

    Science.gov (United States)

    Okrut, Alexander; Gazit, Oz; de Silva, Namal; Nichiporuk, Rita; Solovyov, Andrew; Katz, Alexander

    2012-02-21

    The synthesis and characterization of new cluster compounds represented by the series Ir(4)(CO)(12-x)L(x) (L = tert-butyl-calix[4]-arene(OPr)(3)(OCH(2)PPh(2)); x = 2 and 3) is reported using ESI mass spectrometry, NMR spectroscopy, IR spectroscopy and single-crystal X-ray diffraction. Thermally driven decarbonylation of the cluster compound series represented by x = 1-3 according to the formula above is followed via FTIR and NMR spectroscopies, and dynamic light scattering in toluene solution. The propensity of these clusters to decarbonylate in solution is shown to be directly correlated with number density of adsorbed calixarene phosphine ligands and controlled via Pauli repulsion between metal d and CO 5σ orbitals. The tendency for cluster aggregation unintuitively follows a trend that is exactly opposite to the cluster's propensity to decarbonylate. No cluster aggregation is observed for clusters consisting of x = 3, even after extensive decarbonylation via loss of all bridging CO ligands and coordinative unsaturation. Some of the CO lost during thermal treatment via decarbonylation can be rebound to the coordinatively unsaturated cluster consisting of x = 3. In contrast, the clusters consisting of x = 1 and x = 2 both aggregate into large nanoparticles when treated under identical conditions. Clusters in which the calixarene phosphine ligand is replaced with a sterically less demanding PPh(2)Me ligand 6 lead to significantly less coordinative unsaturation upon thermal treatment. Altogether, these data support a mechanical model of accessibility in coordinatively unsaturated metal clusters in solution, which hinges on having at least three sterically bulky organic ligands per Ir(4) core.

  4. Combined effects of ankylosing spondylitis-associated ERAP1 polymorphisms outside the catalytic and peptide-binding sites on the processing of natural HLA-B27 ligands.

    Science.gov (United States)

    Martín-Esteban, Adrian; Gómez-Molina, Patricia; Sanz-Bravo, Alejandro; López de Castro, José A

    2014-02-14

    ERAP1 polymorphism involving residues 528 and 575/725 is associated with ankylosing spondylitis among HLA-B27-positive individuals. We used four recombinant variants to address the combined effects of the K528R and D575N polymorphism on the processing of HLA-B27 ligands. The hydrolysis of a fluorogenic substrate, Arg-528/Asp-575 ERAP1 was a major determinant of the abundance of these peptides in vivo. The hydrolysis of fluorogenic and peptide substrates by an HLA-B27 ligand or a shorter peptide, respectively, was increasingly inhibited as a function of ERAP1 activity, indicating that residues 528 and 575 affect substrate inhibition of ERAP1 trimming. The significant and complex effects of co-occurring ERAP1 polymorphisms on multiple HLA-B27 ligands, and their potential to alter the immunological and pathogenetic features of HLA-B27 as a function of the ERAP1 context, explain the epistatic association of both molecules in ankylosing spondylitis. PMID:24352655

  5. Simulation of an Axial Vircator

    OpenAIRE

    Tikhomirov, V. V.; Siahlo, S. E.

    2013-01-01

    An algorithm of particle-in-cell simulations is described and tested to aid further the actual design of simple vircators working on axially symmetric modes. The methods of correction of the numerical solution, have been chosen and jointly tested, allow the stable simulation of the fast nonlinear multiflow dynamics of virtual cathode formation and evolution, as well as the fields generated by the virtual cathode. The selected combination of the correction methods can be straightforwardly gene...

  6. Osteoprotegerin and osteoprotegerin ligand expression during human marrow stromal cell differentiation and their effect on osteoclast formation

    Institute of Scientific and Technical Information of China (English)

    YANG Lin; HAI Yong; ZHOU Jun-lin

    2011-01-01

    ackground Osteoprotegerin (OPG) and osteoprotegerin ligand (OPGL) play an important role in human bone metabolism. The aim of this research was to detect the expression of OPG and OPGL during human marrow stromal cells (hMSC) differentiation into osteoblasts (OB), and to observe their effect on osteoclasts (OC) formation in vitro to investigate bone metabolism mechanisms.Methods hMSCs were obtained from human bone marrow specimens using gradient centrifugation method, before being purified and incubated with differentiation medium to develop along the human osteoblasts (hOB) pathway. Morphology observation, biochemical detection and cell staining were performed during hMSC differentiation. OPG and OPGL mRNA levels were detected by reverse transcription-polymerase chain reaction. OPG and OPGL protein expression were determined by Western blotting. We further obtained OC progenitor cells from mice bone marrow and co-cultured with differentiating MSCs. We assessed the effect of OPG and OPGL on OC formation by identifying tartrate resistant acid phosphatase (TRAP) positive multinuclear cells.Results Optimal hMSC survival and purification were observed, along with stable biochemical indexes. Alkaline phosphatase secretion increased significantly and mineralization nodules appeared in the process of cell differentiation. OPG mRNA and protein level increased significantly, while OPGL mRNA and protein level decreased. Average levels of OPG mRNA and protein were about 2.5-fold higher than the control, while OPGL mRNA and protein levels were reduced by about one-half. In the group co-culturing with undifferentiated MSC or added OPGL, we found TRAP positive and multinuclear OC formation. However, OC formation was absent in the group co-culturing with differentiated MSC or added OPG.Conclusions During hMSC differentiation into hOB, OPG secretion increased rapidly and OPGL production decreased significantly. The OPG/OPGL ratio was also increased, while OC formation was

  7. Solution pH effects on arsenic removal by drinking water treatment residuals in presence of metals and ligands

    Science.gov (United States)

    Nagar, R.; Sarkar, D.; Datta, R.; Makris, K.

    2006-05-01

    Arsenic (As) is a Group A carcinogen whose presence in soils in higher than background concentrations has become a serious concern with increasing suburban encroachment on former agricultural lands. One of the most promising methods to decrease the mobility of As in soil and water environments is by promoting its adsorption onto amorphous Fe/Al hydroxides. Drinking water treatment residuals (WTRs) are cost-effective sources of such Fe/Al hydroxides, and generated during the drinking water treatment process as a byproduct. Preliminary work in our laboratory showed that the WTRs are characterized by large specific surface and a net positive charge, ideal for retention of oxyanions such as those of As. However, the overall magnitude of As retention by the WTRs is a function of solution factors such as pH, presence of competing ions and complexing metals. A comprehensive understanding of the aforementioned parameters is, therefore, needed to quantify As mobility and bioaccessibility. The primary objective of the studying progress is to determine the effect of solution pH (range: 3-10) on the amount of As sorbed by the WTRs in the presence of competing ligands such as phosphate, sulfate and silicate as well as complexing metals (e.g., calcium and lead). Experiments are being conducted at 3 solid/solution ratios- 1:5, 1:10 and 1:20 and four initial As loads (375, 750, 1500 and 3000 mgAs L-1). Sodium arsenate is used as the As source. Arsenate adsorption is expected to decrease with increasing pH because generally when solution pH is less than pH of the zero point of charge, the positively charged surface on the soil prefers to complex with the negatively charged arsenate oxyanions. Furthermore, phosphate, sulfate and silicate are expected to compete with arsenate for sorption sites because like arsenate, these ions are typically sorbed via formation of inner-sphere complexes with suface functional groups. On the other hand, the presence of metals like lead and calcium

  8. Stability and Size-Discriminating Effects in Mononuclear Lanthanide Triple-Helical Building Blocks with Tridentate Aromatic Ligands.

    Science.gov (United States)

    Petoud, Stéphane; Bünzli, Jean-Claude G.; Renaud, Fabien; Piguet, Claude; Schenk, Kurt J.; Hopfgartner, Gérard

    1997-12-01

    The planar aromatic tridentate ligand 2,6-bis(1-methylbenzimidazol-2-yl)pyridine (L(1)) reacts with Ln(III) (Ln = La-Lu) in acetonitrile to give the successive complexes [Ln(L(1))(n)()](3+) (n = 1-3). Stability constants determined by spectrophotometry and potentiometric competitive titrations with Ag(I) show that the 1:1 and the 1:2 complexes display the usual thermodynamic behavior associated with electrostatic effects while the 1:3 complexes exhibit an unusual selectivity for the midrange Ln(III) ions (Delta log K(3)(Gd-Lu) approximately 4). A detailed investigation of the solution structure of [Ln(L(1))(3)](3+) (Ln = La-Dy) reveals that the closely packed triple-helical structure found in the crystal structure of [Eu(L(1))(3)](3+) is retained in acetonitrile for the complete series. A sharp control of the coordination cavity results from the interstrand pi-stacking interactions which appear to be optimum for Gd(III). For Yb(III), for instance, a 1:2 complex only could be isolated, which crystallizes as a hydroxo-bridged dimer [Yb(OH)(L(1))(2)](2)(ClO(4))(4)(HClO(4))(0.5)(CH(3)CN)(7.32)(L(1))(0.5) (triclinic, P&onemacr;, a = 13.250(2) Å, b = 16.329(2) Å, c = 27.653(3) Å, alpha = 99.941(9) degrees, beta = 93.394(9) degrees, gamma = 108.114(9) degrees, Z = 2). The binding of bulky substituents to the nitrogen atoms of the benzimidazole side arms in L(4) (i) severely affects the wrapping process, (ii) leads to less stable triple-helical building blocks, and (iii) removes the size-discriminating effect. The last can however be restored if a strong electron-donor group is connected to the central pyridine ring in L(8). Stability and solution structure data for [Ag(2)(L(i)())(2)](2+) (i = 1, 4, 8) are also reported and discussed. PMID:11670196

  9. Effects of Exit Guide Vane on Performance of Axial-flow Pump System%后置导叶对立式轴流泵装置性能影响

    Institute of Scientific and Technical Information of China (English)

    冯俊; 郑源; 罗欣

    2012-01-01

    为深入研究后置导叶对轴流泵装置性能的影响,结合南水北调北坍泵站模型机组试验,利用Gambit软件,基于雷诺时均Navier-Stokes方程,选用S-A湍流模型与SIMPLEC算法对模型泵进行数值模拟.对比模拟结果与试验结果的外特性,并观察其内流场特性,发现在无导叶时叶轮出水后方区域流动紊乱,流线出现明显的旋转,安装导叶后较好地改善了轴流泵的内流态,有助于提高轴流泵的做功能力.%For further study on the effects of exit guide vane on performance of axial-flow pump,numerical and exper imental methods are both adopted. Based on the Reynolds averaged Navier-Stokes equation,the turbulence model and SIMPLEC algorithm in software Gambit are chosen to simulate model pump of Beitan station in South-to-North water di version projrct. Comparing numerical simulation results with experimental results and observing internal flow characteris tics of axial-flow pump,it can be drawn a conclusion that the water in outlet passage flow appears turbulence and its stre amline has obvious rotation without guide vane; while the guide vane can improve flow pattern and increase efficiency of axial-flow pump.

  10. 水压力和轴力联合作用下常态混凝土的断裂试验研究%Experimental Investigation into Fracture of Normal Concrete under Combined Effects of Water Pressure and Axial Force

    Institute of Scientific and Technical Information of China (English)

    孔祥清; 王学志; 肖克见; 刘华新; 邹浩飞

    2014-01-01

    针对常态混凝土高坝在蓄水状态下可能出现的水力劈裂现象,采用恒定水压力加轴向拉力和恒定轴向拉力加水压力两种不同的加载方式,进行了水压力和外力联合作用下的常态混凝土试件轴拉试验。对试验结果进行了分析,得到了常态混凝土断裂的荷载-应变变化规律。结合试验条件计算了裂缝尖端的应力强度因子,得到了两种不同加载条件下的失稳断裂韧度,并进行了对比分析。%For the normal concrete dam that is under reservoir condition may appear the phenomenon of hydraulic fracturing, the uniaxial tensile experiments were made on crack of normal concrete under the combined effects of water pressure and axial force. Two modes of loading control for test including the constant water pressure with variable axial tension load and the constant axial load with variable water pressure were adopted. The load-strain curves were obtained by analyzing the experimental results. The unstable fracture toughness under the two different loading modes are also obtained and the contrastive analyses are made, with the stress intensity factors on the crack tip calculated.

  11. Substituent effects on spin state in a series of mononuclear manganese(III) complexes with hexadentate Schiff-Base ligands.

    Science.gov (United States)

    Gildea, Brendan; Harris, Michelle M; Gavin, Laurence C; Murray, Caroline A; Ortin, Yannick; Müller-Bunz, Helge; Harding, Charles J; Lan, Yanhua; Powell, Annie K; Morgan, Grace G

    2014-06-16

    Eleven new mononuclear manganese(III) complexes prepared from two hexadentate ligands, L1 and L2, with different degrees of steric bulk in the substituents are reported. L1 and L2 are Schiff bases resulting from condensation of N,N'-bis(3-aminopropyl)ethylenediamine with 3-methoxy-2-hydroxybenzaldehyde and 3-ethoxy-2-hydroxybenzaldehyde respectively, and are members of a ligand series we have abbreviated as R-Sal2323 to indicate the 323 alkyl connectivity in the starting tetraamine and the substitution (R) on the phenolate ring. L1 hosts a methoxy substituent on both phenolate rings, while L2 bears a larger ethoxy group in the same position. Structural and magnetic properties are reported in comparison with those of a previously reported analogue with L1, namely, [MnL1]NO3, (1e). The BPh4(-) and PF6(-) complexes [MnL1]BPh4, (1a), [MnL2]BPh4, (2a), [MnL1]PF6, (1b'), and [MnL2]PF6, (2b), with both ligands L1 and L2, remain high-spin (HS) over the measured temperature range. However, the monohydrate of (1b') [MnL1]PF6·H2O, (1b), shows gradual spin-crossover (SCO), as do the ClO4(-), BF4(-), and NO3(-) complexes [MnL1]ClO4·H2O, (1c), [MnL2]ClO4, (2c), [MnL1]BF4·H2O, (1d), [MnL2]BF4·0.4H2O, (2d), [MnL1]NO3, (1e), and [MnL2]NO3·EtOH, (2e). The three complexes formed with ethoxy-substituted ligand L2 all show a higher T1/2 than the analogous complexes with methoxy-substituted ligand L1. Analysis of distortion parameters shows that complexes formed with the bulkier ligand L2 exhibit more deformation from perfect octahedral geometry, leading to a higher T1/2 in the SCO examples, where T1/2 is the temperature where the spin state is 50% high spin and 50% low spin. Spin state assignment in the solid state is shown to be solvate-dependent for complexes (1b) and (2e), and room temperature UV-visible and NMR spectra indicate a solution-state spin assignment intermediate between fully HS and fully low spin in 10 complexes, (1a)-(1e) and (2a)-(2e). PMID:24901836

  12. Bexarotene ligand pharmaceuticals.

    Science.gov (United States)

    Hurst, R E

    2000-12-01

    target rates; side effects were primarily limited to local skin reactions [349982]. Ligand has worldwide rights to market bexarotene capsules, and will market the drug in the US, Canada and selected European markets. In Spain, Portugal, Greece and Central and South America, Ferrer Internacional will market and distribute the drug. As of December 1999, Ligand was seeking additional distribution partners for select European and Asian markets [351604]. In January 2000, Alfa Wassermann signed an agreement with Ligand to exclusively market and distribute Targretin gel and capsules in Italy. Alfa paid US $0.75 million on signing with additional amounts up to an aggregate total of US $1.0 million on achievement of certain registration milestones, which are expected to be met in 2000 [351882].

  13. A Research on the Effects of Exhaust Braking on the Axial Load of Turbine in Turbocharger%排气制动对增压器涡轮轴向载荷影响的研究

    Institute of Scientific and Technical Information of China (English)

    龚金科; 李靖; 胡辽平; 余明果; 颜胜; 陈韬

    2014-01-01

    In this paper, the working states of turbocharger in exhaust braking condition are analyzed for the vehicles concurrently adopting exhaust braking and turbocharging. Through a linked test with both exhaust bra-king and turbocharging functioning, the boundary conditions required for numerical calculation are obtained, and based on which the axial forces of turbine in both steady and transitional conditions are calculated. The results show that in exhaust braking condition, the axial force of turbine reverses its direction, and the higher the exhaust back-pressure the larger the axial force. In the process of working condition switching, the turbine is subjected to high shock load with a highest value up to 221N, and the shorter switching time and higher back pressure will lead to a greater impact load. Hence selecting a reasonable backpressure and an appropriate witching strategy can effectively reduce the axial load of turbine.%本文中针对同时采用排气制动和涡轮增压的车辆,分析其在排气制动工况下增压器的工作状态。通过排气制动与增压器联动试验得出数值计算所需的边界条件,并据此计算涡轮转子在稳态工况和过渡工况的轴向受力。结果表明,在排气制动工况下,增压器涡轮转子的轴向受力反向,且排气背压越高,涡轮转子所受轴向力越大;在工况切换过程中,涡轮转子所受突变载荷较大,最高值达221N,工况切换时间越短、背压越高,轴向冲击载荷越大。因此确定合理的排气背压和工况切换策略可有效降低涡轮转子所承受的轴向载荷。

  14. The clinical effect of the gabapentin on the axial symptom after cervical operations%加巴喷丁治疗颈椎术后轴性症状的临床疗效评价

    Institute of Scientific and Technical Information of China (English)

    桑裴铭; 张明; 陈斌辉; 蔡畅; 顾仕荣; 裘成莉

    2013-01-01

    目的 评价加巴喷丁胶囊在治疗颈椎术后轴性症状(AS)的临床疗效.方法 颈椎术后出现轴性症状的100例患者,随机分组,A组(50例)口服加巴喷丁胶囊;B组(50例)口服塞来昔布胶囊,随访8周,用视觉模拟评分方法(VAS)观察治疗轴性症状的临床疗效.结果 患者治疗后1,4,8周与治疗前VAS评分比较,2组内差异有统计学意义(P<0.05);治疗后1,4周VAS评分,2组间差异有统计学意义(P<0.05).在治愈时间与不良反应上,2组间差异有统计学意义(P<0.05).结论 加巴喷丁胶囊在治疗颈椎术后轴状症状中具有良好的效果,并且不良反应少.%Objective To investigate the clinical effect of the gabapentin capsule on the axial symptom after cervical operations. Methods After cervical operations, one hundred patients who had the axial symptom were randomly divided into group A and group B, fifty patients in each group. Group A took the gabapentin capsule and fifty patients in group B took the celecoxib capsule till the symptom disappeared and totally have been followed up for 8 weeks. The axial symptoms were assessed through the VAS score. Results Compared to pretreatment, the patients' symptom were improved after taking the gabapentin or celecoxib capsule for a week(P < 0. 05). There were significant differences between the two groups after a week and four weeks treatment (P < 0. 05 ). There were significant differences in the time of taking medicine and in the ratio of complications (P < 0.05). Conclusion It is the worthy of the clinical application using the gabapentin capsule to treat the axial symptom after cervical operations.

  15. The Effect of Nitrogen Surface Ligands on Propane Metathesis: Design and Characterizations of N-modified SBA15-Supported Schrock-type Tungsten Alkylidyne

    KAUST Repository

    Eid, Ahmed A.

    2014-04-01

    Catalysis, which is primarily a molecular phenomenon, is an important field of chemistry because it requires the chemical conversion of molecules into other molecules. It also has an effect on many fields, including, but not limited to, industry, environment and life Science[1]. Surface Organometallic Chemistry is an effective methodology for Catalysis as it imports the concept and mechanism of organometallic chemistry, to surface science and heterogeneous catalysis. So, it bridges the gap between homogenous and heterogeneous catalysis[1]. The aim of the present research work is to study the effect of Nitrogen surface ligands on the activity of Alkane, Propane in particular, metathesis. Our approach is based on the preparation of selectively well-defined group (VI) transition metal complexes supported onto mesoporous materials, SBA15 and bearing amido and/or imido ligands. We choose nitrogen ligands because, according to the literature, they showed in some cases better catalytic properties in homogenous catalysis in comparison with their oxygen counterparts[2]. The first section covers the modification of a highly dehydroxylated SBA15 surface using a controlled ammonia treatment. These will result in the preparation of two kind of Nitrogen surface ligands: -\\tOne with vicinal silylamine/silanol, (≡SiNH2)(≡SiOH), noted [N,O]SBA15 and, -\\tAnother\\tone\\twith\\tvicinal\\tbis-silylamine moieties (≡SiNH2)2, noted [N,N]SBA15[3]. The second section covers the reaction of Schrock type Tungsten Carbyne [W(≡C- tBu)(CH2-tBu)3] with those N-surface ligands and their characterizations by FT-IR, multiple quantum solid state NMR (1H, 13C), elemental analysis and gas phase analysis. The third section covers the generation of the active site, tungsten hydride species. Their performance toward propane metathesis reaction using the dynamic reactor technique PID compared toward previous well-known catalysts supported on silica oxide or mesoporous materials[4]. A fairly good

  16. Sorption of uranyl(VI) cations on suspended silicate: effects of N-donor ligands, carboxylic acids, organic cosolvents, and metal ions

    Energy Technology Data Exchange (ETDEWEB)

    Pathak, P.N.; Choppin, G.R. [Florida State Univ., Tallahassee, FL (United States). Dept. of Chemistry and Biochemistry

    2007-07-01

    Sorption of uranyl ion, UO{sub 2}{sup 2+}, on silicate particles (3.00g/L) was studied in sodium perchlorate solution as a function of pcH and ionic strength at 298 K. The effects of different ligands (e.g., N-donors, carboxylic acids) on the uranyl sorption were investigated. At I = 0.20 M (NaClO{sub 4}), uranyl sorption on silicate increased from ca. 6% (pcH 3.0) to ca. 99% (at pcH 6.5), above which a small decrease was observed. A synergistic enhancement in uranyl sorption was observed in the presence of N-donor ligands such as 1,10-phenanthroline and ethylenediamine in the pcH range 3 to 4.5 as compared to that in the absence of ligands. Carboxylic acids inhibited the sorption in the order: citric acid > malonic acid > nitrilotriacetic acid > iminodiacetic acid > sulfosalicylic acid > succinic acid > glycolic acid. The presence of organic cosolvents such as dimethylsulfoxide, glycerol and tetrahydrofuran had no significant influence on the uranyl sorption profile. Uranyl sorption decreased marginally in the presence of 1.00 x 10{sup -3} M Eu(III). (orig.)

  17. Axial Force at the Vessel Bottom Induced by Axial Impellers

    OpenAIRE

    I. Fořt; P. Hasal; A. Paglianti; F. Magelli

    2008-01-01

    This paper deals with the axial force affecting the flat bottom of a cylindrical stirred vessel. The vessel is equipped with four radial baffles and is stirred with a four 45° pitched blade impeller pumping downwards. The set of pressure transducers is located along the whole radius of the flat bottom between two radial baffles. The radial distribution of the dynamic pressures indicated by the transducers is measured in dependence on the impeller off-bottom clearance and impeller speed.It fol...

  18. Effect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium(II complexes

    Directory of Open Access Journals (Sweden)

    Zhang Yanli

    2016-01-01

    Full Text Available A DFT(density functional theory/TDDFT(time-dependent density functional theory investigation is performed to study the ground-state geometries, electronic structures, and absorption spectra of twelve ruthenium(II thiosemicarbazone complexes [Ru(CO(C(Ln], where Ln=derivatives of dibasic tetradentate Schiff-base ligand and X=AsPh3/PPh3/Py. The ground-state geometries are optimized at the B3LYP/6-31G(d-LANL2DZ level, and the spectra are simulated by means of TD-B3LYP/6-31G(d-LANL2DZ method on the basis of the optimized geometries. The influence of principal and secondary ligands (Ln and X on transition characters and absorption peak positions is evaluated.

  19. The Effects of Iron Complexing Ligands on the Long Term Ecosystem Response to Iron Enrichment of HNLC waters

    Energy Technology Data Exchange (ETDEWEB)

    Mark L. Wells; Mary Jane Perry; William P. Cochlan; Charles G. Trick

    2006-11-18

    The central hypothesis of this project is that natural iron-complexing organic ligands in seawater differentially regulate iron availability to large (microplankton) and small (nano and picoplankton) class of phytoplankton and thereby strongly influence the potential carbon sequestration in High Nitrate Low Chlorophyll (HNLC) regions of the ocean. The primary project goals are to: 1) determine how different natural and synthetic Fe chelators affect Fe availability to phytoplankton species that are representative of offshore HNLC waters, 2) elucidate how the changes in absolute concentrations of these chelators affect the longer-term ecosystem response to alleviation of Fe limitation, and 3) ascertain how changes in the ligand composition affect rates of cell sinking and aggregation - representative measures of the efficiency of carbon sequestration to the deep.

  20. Golimumab for treatment of axial spondyloarthritis.

    Science.gov (United States)

    Rios Rodriguez, Valeria; Poddubnyy, Denis

    2016-02-01

    Axial spondyloarthritis comprises two forms: nonradiographic (nonradiographic axial spondyloarthritis) and radiographic (better known as ankylosing spondylitis), which are often considered as two stages of one disease. Historically, all currently available TNF-α inhibitors were first investigated in ankylosing spondylitis and later on in nonradiographic axial spondyloarthritis. This year, EMA has granted golimumab approval for the treatment of active nonradiographic axial spondyloarthritis based on the recently published data from the GO-AHEAD study. This article summarizes recent data on efficacy and safety of golimumab in the treatment of ankylosing spondylitis and nonradiographic axial spondyloarthritis.

  1. Metal-ligand synergistic effects in the complex Ni(η(2)-TEMPO)2: synthesis, structures, and reactivity.

    Science.gov (United States)

    Isrow, Derek; DeYonker, Nathan J; Koppaka, Anjaneyulu; Pellechia, Perry J; Webster, Charles Edwin; Captain, Burjor

    2013-12-16

    In the current investigation, reactions of the "bow-tie" Ni(η(2)-TEMPO)2 complex with an assortment of donor ligands have been characterized experimentally and computationally. While the Ni(η(2)-TEMPO)2 complex has trans-disposed TEMPO ligands, proton transfer from the C-H bond of alkyne substrates (phenylacetylene, acetylene, trimethylsilyl acetylene, and 1,4-diethynylbenzene) produce cis-disposed ligands of the form Ni(η(2)-TEMPO)(κ(1)-TEMPOH)(κ(1)-R). In the case of 1,4-diethynylbenzene, a two-stage reaction occurs. The initial product Ni(η(2)-TEMPO)(κ(1)-TEMPOH)[κ(1)-CC(C6H4)CCH] is formed first but can react further with another equivalent of Ni(η(2)-TEMPO)2 to form the bridged complex Ni(η(2)-TEMPO)(κ(1)-TEMPOH)[κ(1)-κ(1)-CC(C6H4)CC]Ni(η(2)-TEMPO)(κ(1)-TEMPOH). The corresponding reaction with acetylene, which could conceivably also yield a bridging complex, does not occur. Via density functional theory (DFT), addition mechanisms are proposed in order to rationalize thermodynamic and kinetic selectivity. Computations have also been used to probe the relative thermodynamic stabilities of the cis and trans addition products and are in accord with experimental results. Based upon the computational results and the geometry of the experimentally observed product, a trans-cis isomerization must occur. PMID:24262003

  2. Structural diversity of silver(I) 4,6-dipyridyl-2-aminopyrimidine complexes: effect of counteranions and ligand isomerism.

    Science.gov (United States)

    Chi, Ying-Nan; Huang, Kun-Lin; Cui, Feng-Yun; Xu, Yan-Qing; Hu, Chang-Wen

    2006-12-25

    Using two ligands, 4,6-bis(2-pyridyl)-2-aminopyrimidine (L1) with two N,N'-chelating sites and 4-(2-pyridyl)-6-(4-pyridyl)-2-aminopyrimidine (L2) (as the isomer of L1) containing one chelating site and one bridging unit, a series of novel Ag(I) complexes varying from zero- to two-dimensions have been prepared and their crystal structures determined via single-crystal X-ray diffraction. The two ligands are employed for the first time in coordination chemistry. The structures of compounds 1-3 are directed by the counteranions adopted in the reaction system: The reaction of L1 with AgNO3 yielded a dimer [Ag2L12](NO3)2 (1). The reaction of L1 with AgCF3SO3 led to a one-dimension "V-shaped" chain {[AgL1](CF3SO3)}n (2). When AgSCN was used, a one-dimension ladder {[Ag2L1(SCN)2].H2O}n (3) was obtained. While ligand L2 reacted with AgNO3, a two-dimension {[Ag2(L2)2](NO3)2.H2O}n (4) was prepared with the help of an argentophilic interaction. Compounds 1-4 display room-temperature photoluminescence. PMID:17173415

  3. Flexible Ligand Docking Using Differential Evolution

    DEFF Research Database (Denmark)

    Thomsen, René

    2003-01-01

    the most favorable energetic conformation among the large space of possible protein-ligand complexes. Stochastic search methods, such as evolutionary algorithms (EAs), can be used to sample large search spaces effectively and is one of the preferred methods for flexible ligand docking. The differential...

  4. Effect of Partial Shrouds on the Performance and Flow Field of a Low-Aspect-Ratio Axial-Flow Fan Rotor

    Directory of Open Access Journals (Sweden)

    N. Sitaram

    2011-01-01

    Full Text Available The flow field at the rotor exit of a low aspect ratio axial flow fan for different tip geometries and for different flow coefficients is measured in the present study. The following configurations are tested: (1 rotor without partial shroud, designated as rotor (wos, (2 rotor with partial shroud, designated as rotor (ws, and (3 rotor with perforated (perforations in the shape of discrete circular holes partial shroud, designated as rotor (wps. From steady state measurements, the performance of rotor (wps is found to be the best. Both the rotors with partial shrouds have stalled at a higher flow coefficient compared to that of rotor (wos. From periodic flow measurements, it is concluded that the low velocity region near the tip section is considerably reduced with the use of partial shrouds with perforations. The extent of this low velocity region for both rotor (wos and rotor (wps increases with decreasing flow coefficient due to increased stage loading. This core of low momentum fluid has moved inwards of the annulus and towards the pressure side as the flow coefficient decreases. The extent of the low momentum fluid is smaller for rotor (wps than that of rotor (wos at all flow coefficients.

  5. Rotordynamics of Turbine Labyrinth Seals with Rotor Axial Shifting

    Directory of Open Access Journals (Sweden)

    2006-01-01

    Full Text Available Rotors in high-performance steam turbines experience a significant axial shifting during starting and stopping processes due to thermal expansion, for example. This axial shifting could significantly alter the flow pattern and the flow-induced rotordynamic forces in labyrinth seals, which in turn, can considerably affect the rotor-seal system performance. This paper investigates the influence of the rotor axial shifting on leakage rate as well as rotordynamic forces in high-low labyrinth seals over a range of seal clearances and inlet swirl velocities. A well-established CFD-perturbation model was employed to predict the rotordynamic coefficients. A surprisingly large effect was detected for rotordynamic characteristics due to rotor shifting. It was also found that a less destabilizing effect arose from rotor axial shifting in the leakage flow direction, whereas a more destabilizing effect arose from shifting against the leakage flow direction. Further, a tentative explanation was proposed for the large sensitivities of dynamic forces to rotor axial shifting.

  6. Unsteady cooperative flow type in the axial compressor

    Institute of Scientific and Technical Information of China (English)

    ZHENG Xinqian; ZHOU Sheng; HOU Anping; XIONG Jinsong

    2005-01-01

    For increasing the performance of the axial compressor, a method for realizing unsteady cooperative flow type is proposed in this paper as a critical objective in the new generation of the axial compressor design system. Unsteady excitations were utilized to trigger the transformation from the unsteady natural flow pattern into the unsteady cooperative flow pattern, resulting in increment of aerodynamic performances of axial compressor. Numerical simulations show that distinct positive effect can be obtained for the 2D cascade in a wide range of subsonic working conditions. No positive effect can be observed under the 2D supersonic working conditions and unsteady excitations have little influence on the flow field space-time structure. However, positive effect can be obtained under the 3D transsonic working conditions. In addition, engineering applications of unsteady cooperative flow type are discussed.

  7. Ligands for the peroxisome proliferator-activated receptor-γ have inhibitory effects on growth of human neuroblastoma cells in vitro

    International Nuclear Information System (INIS)

    The thiazolidinedione (TZD) or glitazone class of peroxisome proliferator-activated-γ (PPAR-γ) ligands not only induce adipocyte differentiation and increase insulin sensitivity, but also exert growth inhibitory effects on several carcinoma cell lines in vitro as well as in vivo. In the current study the in vitro effect of four PPAR-γ agonists (ciglitazone, pioglitazone, troglitazone, rosiglitazone) on the cell growth of seven human neuroblastoma cell lines (Kelly, LAN-1, LAN-5, LS, IMR-32, SK-N-SH, SH-SY5Y) was investigated. Growth rates were assessed by a colorimetric XTT-based assay kit. Expression of PPAR-γ protein was examined by immunohistochemistry and Western blot analysis. All glitazones inhibited in vitro growth and viability of the human neuroblastoma cell lines in a dose-dependent manner showing considerable effects only at high concentrations (10 μM and 100 μM). Effectiveness of the glitazones on neuroblastoma cell growth differed depending on the cell line and the agent. The presence of PPAR-γ protein was demonstrated in all cell lines. Our findings indicate that ligands for PPAR-γ may be useful therapeutic agents for the treatment of neuroblastoma. Thus the effect of glitazones on the growth of neuroblastoma should now be investigated in an in vivo animal model

  8. Androgen receptor functional analyses by high throughput imaging: determination of ligand, cell cycle, and mutation-specific effects.

    Directory of Open Access Journals (Sweden)

    Adam T Szafran

    Full Text Available BACKGROUND: Understanding how androgen receptor (AR function is modulated by exposure to steroids, growth factors or small molecules can have important mechanistic implications for AR-related disease therapies (e.g., prostate cancer, androgen insensitivity syndrome, AIS, and in the analysis of environmental endocrine disruptors. METHODOLOGY/PRINCIPAL FINDINGS: We report the development of a high throughput (HT image-based assay that quantifies AR subcellular and subnuclear distribution, and transcriptional reporter gene activity on a cell-by-cell basis. Furthermore, simultaneous analysis of DNA content allowed determination of cell cycle position and permitted the analysis of cell cycle dependent changes in AR function in unsynchronized cell populations. Assay quality for EC50 coefficients of variation were 5-24%, with Z' values reaching 0.91. This was achieved by the selective analysis of cells expressing physiological levels of AR, important because minor over-expression resulted in elevated nuclear speckling and decreased transcriptional reporter gene activity. A small screen of AR-binding ligands, including known agonists, antagonists, and endocrine disruptors, demonstrated that nuclear translocation and nuclear "speckling" were linked with transcriptional output, and specific ligands were noted to differentially affect measurements for wild type versus mutant AR, suggesting differing mechanisms of action. HT imaging of patient-derived AIS mutations demonstrated a proof-of-principle personalized medicine approach to rapidly identify ligands capable of restoring multiple AR functions. CONCLUSIONS/SIGNIFICANCE: HT imaging-based multiplex screening will provide a rapid, systems-level analysis of compounds/RNAi that may differentially affect wild type AR or clinically relevant AR mutations.

  9. Effect of tip clearance on the cavitation and flow field of axial flow pumps%不同叶顶间隙对轴流泵空化性能及流场的影响

    Institute of Scientific and Technical Information of China (English)

    施卫东; 李通通; 张德胜; 李辉

    2013-01-01

    通过对南水北调工程等比例缩放模型泵进行全流道数值分析和试验研究,对模型泵在3个典型流量工况下的空化计算进行适应性研究,探究叶轮区域的空化发展特性,并对不同叶顶间隙δ(0.5,1.5和3.0 mm)下的轴流泵空化特性进行对比分析,比较叶顶间隙大小对轴流泵空化性能和流场的影响.结果表明:随着空化数的降低,空化首先在叶片进口边间隙区附近发生,逐渐往叶片出口边扩大,同时沿径向往叶片背面扩大最终覆盖整个叶片,引起叶片出口靠近叶顶间隙10%区域的轴向速度逐渐降低;随着叶顶间隙的增大,模型泵的临界空化数增大,叶片轮缘处空化逐渐严重且由叶片前端往尾部移动,叶片出口轴向速度低速区主要集中在靠近间隙10%区域处,揭示了这一过程不同叶顶间隙轴流泵内部空化特性.%To carry out the adaptability study of cavitation calculation for the model pump under three typical flow conditions, the development characteristics of cavitation of impeller area was explored, and the axial flow pump cavitation characteristics under different tip clearance S (0. 50, 1. 50 and 3. 00 mm) were comparative analyzed. The effects on cavitation characteristics and flow field of axial flow pump for the value of tip clearance were compared through making the numerical analysis and experimental study of full passage using scaling the model pump of south-to-north water transfer project for equal ration. The results show that the cavitation occurs at the blade inlet edge close to the tip clearance firstly with the reduction of cavitation number σ, and expands gradually to the outlet edge of blade, meanwhile to the suction surface of blade along radial direction and eventually occupies the entire suction surface of blade, causing the axial velocities of blade outlet edge close to 10% area of tip clearance decrease gradually. The critical cavitation number of model pump

  10. MCM-41 Bound Ruthenium Complex as Heterogeneous Catalyst for Hydrogenation Ⅰ: Effect of Support, Ligand and Solvent on the Catalyst Performance

    Institute of Scientific and Technical Information of China (English)

    YU, Ying-Min; FEI, Jin-Hua; ZHANG, Yi-Ping; ZHENG, Xiao-Ming

    2006-01-01

    The functionalized MCM-41 mesoporous bound ruthenium complex was synthesized and characterized using elemental analysis, atomic absorption spectrophotometer, BET, XRD and FTIR. Hydrogenation of carbon dioxide to formic acid was investigated over these catalysts under supercritical CO2 condition. The effect of reactant gas partial pressure, supports, solvents and ligands on the synthesis of formic acid was studied. These factors could influence the catalyst activity, stability and reuse performance greatly and no byproduct was detected. These promising catalysts also offered the industrial advantages such as easy separation.

  11. Chitosan and carboxymethyl-chitosan capping ligands: Effects on the nucleation and growth of hydroxyapatite nanoparticles for producing biocomposite membranes.

    Science.gov (United States)

    Dumont, Vitor C; Mansur, Alexandra A P; Carvalho, Sandhra M; Medeiros Borsagli, Fernanda G L; Pereira, Marivalda M; Mansur, Herman S

    2016-02-01

    Synthetic biomaterials based on calcium phosphates (CaP) have been widely studied for bone tissue reconstruction therapies, but no definitive solution that fulfills all of the required properties has been identified. Thus, this study reports the synthesis of composite membranes based on nanohydroxyapatite particles (nHA) embedded in chitosan (CHI) and O-carboxymethyl chitosan (CMC) matrices produced using a one-step co-precipitation method in water media. Biopolymers were used as capping ligands for simultaneously controlling the nucleation and growth of the nHA particles during the precipitation process and also to form the polymeric network of the biocomposites. The bionanocomposites were extensively characterized using light microscopy (LM), scanning and transmission electron microscopy (SEM/TEM), energy-dispersive X-ray spectroscopy (EDX), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), atomic force microscopy (AFM), X-ray micro-CT analysis (μCT), andMTT (3-(4,5-dimethylthiazolyl-2)-2,5-diphenyltetrazoliumbromide) cell proliferation assays for cell cytotoxicity. The results demonstrated that the ligands used during the synthesis highly affected the composites produced, primarily due the changes in the mechanisms and kinetics of nucleation and growth of the HA particles at the nanoscale level. The SEMimages revealed that the use of carboxyl-functionalized chitosan (CMC) ligands significantly reduced the average size of theHA nanoparticles and caused the formation of a narrower size distribution (90±20nm) compared to theHAnanoparticles producedwith chitosan ligands (220±50nm). The same trend was verified by the AFM analysis,where the nHA particles were formed evenly dispersed in the polymer matrix. However, the CMC-based composites were more homogeneously distributed, which was endorsed by the images collected via X-ray micro-CT. The FTIR spectra and the XRD analysis indicated that nanosized hydroxyapatite was the predominant calcium

  12. The Dynamics of Stall and Surge Behavior in Axial-Centrifugal Compressors

    OpenAIRE

    Cousins, William T.

    1997-01-01

    The phenomena of stall and surge in axial-centrifugal compressors is investigated through high-response measurements of both the pressure field and the flowfield throughout the surge cycle. A unique high-response forward-facing and aft-facing probe provides flow information. Several axial-centrifugal compressors are examined, both in compressor rigs and engines. Extensive discussion is presented on the differences in axial and centrifugal rotors and their effect on the system response char...

  13. Effect of inorganic and organic ligands on the sorption/desorption of arsenate on/from Al-Mg and Fe-Mg layered double hydroxides

    Science.gov (United States)

    Caporale, A. G.; Pigna, M.; Dynes, J. J.; Cozzolino, V.; Zhu, J.; Violante, A.

    2012-04-01

    In recent decades, a class of anionic clays known as layered double hydroxides (LDHs) has attracted substantial attention due to the potential use in many applications, such as photochemistry, electrochemistry, polymerization, magnetization and biomedical science. There has also been considerable interest in using LDHs as adsorbents to remove environmental contaminants due to their large surface area, high anion exchange capacity and good thermal stability. We studied the sorption of arsenate on Al-Mg and Fe-Mg layered double hydroxides (easily reproducible at low-cost) as affected by pH and varying concentrations of inorganic (nitrate, nitrite, phosphate, selenite and sulphate) and organic (oxalate and tartrate) ligands, ii) the effect of residence time on the arsenate desorption by these ligands, and iii) the kinetics of arsenate desorption by phosphate. The Fe-Mg-LDH sorbed nearly twice the amount of arsenate compared to the Al-Mg-LDH, due, in part, to its greater surface area and lower degree of crystallinity. Moreover, the Fe-Mg-LDH sorbed more arsenate than phosphate, in contrast to the Al-Mg-LDH, which adsorbed more phosphate than arsenate, probably because of the greater affinity of arsenate than phosphate for Fe sites and, vice versa, the greater affinity of phosphate than arsenate for Al sites. Arsenate sorption onto samples decreased by increasing pH, due, maybe, to the high affinity of hydroxyl ions for LDHs and/or to the value of zero point charge of two sorbents. The rate of decline in the amount of arsenate sorbed was, however, relatively constant, decreasing the fastest for the Fe-Mg-LDH compared to the Al-Mg-LDH. The capacity of ligands to inhibit the fixation of arsenate followed the sequence: nitrate tartrate tartrate anions have a stronger affinity for Fe than Al and for the presence in Fe-Mg-LDH of short-range-ordered materials on which arsenate forms very strong inner-sphere complexes not easily desorbable by competing ligands. The longer the

  14. Effects of charge and surface ligand properties of nanoparticles on oxidative stress and gene expression within the gut of Daphnia magna.

    Science.gov (United States)

    Dominguez, Gustavo A; Lohse, Samuel E; Torelli, Marco D; Murphy, Catherine J; Hamers, Robert J; Orr, Galya; Klaper, Rebecca D

    2015-05-01

    Concern has been raised regarding the current and future release of engineered nanomaterials into aquatic environments from industry and other sources. However, not all nanomaterials may cause an environmental impact and identifying which nanomaterials may be of greatest concern has been difficult. It is thought that the surface groups of a functionalized nanoparticles (NPs) may play a significant role in determining their interactions with aquatic organisms, but the way in which surface properties of NPs impact their toxicity in whole organisms has been minimally explored. A major point of interaction of NPs with aquatic organisms is in the gastrointestinal tract as they ingest particulates from the water column or from the sediment. The main goal of this study was to use model gold NP (AuNPs) to evaluate the potential effects of the different surfaces groups on NPs on the gut of an aquatic model organism, Daphnia magna. In this study, we exposed daphnids to a range of AuNPs concentrations and assessed the impact of AuNP exposure in the daphnid gut by measuring reactive oxygen species (ROS) production and expression of genes associated with oxidative stress and general cellular stress: glutathione S-transferase (gst), catalase (cat), heat shock protein 70 (hsp70), and metallothionein1 (mt1). We found ROS formation and gene expression were impacted by both charge and the specific surface ligand used. We detected some degree of ROS production in all NP exposures, but positively charged AuNPs induced a greater ROS response. Similarly, we observed that, compared to controls, both positively charged AuNPs and only one negatively AuNP impacted expression of genes associated with cellular stress. Finally, ligand-AuNP exposures showed a different toxicity and gene expression profile than the ligand alone, indicating a NP specific effect. PMID:25734859

  15. The effect of aqueous speciation and cellular ligand binding on the biotransformation and bioavailability of methylmercury in mercury-resistant bacteria.

    Science.gov (United States)

    Ndu, Udonna; Barkay, Tamar; Schartup, Amina Traore; Mason, Robert P; Reinfelder, John R

    2016-02-01

    Mercury resistant bacteria play a critical role in mercury biogeochemical cycling in that they convert methylmercury (MeHg) and inorganic mercury to elemental mercury, Hg(0). To date there are very few studies on the effects of speciation and bioavailability of MeHg in these organisms, and even fewer studies on the role that binding to cellular ligands plays on MeHg uptake. The objective of this study was to investigate the effects of thiol complexation on the uptake of MeHg by measuring the intracellular demethylation-reduction (transformation) of MeHg to Hg(0) in Hg-resistant bacteria. Short-term intracellular transformation of MeHg was quantified by monitoring the loss of volatile Hg(0) generated during incubations of bacteria containing the complete mer operon (including genes from putative mercury transporters) exposed to MeHg in minimal media compared to negative controls with non-mer or heat-killed cells. The results indicate that the complexes MeHgOH, MeHg-cysteine, and MeHg-glutathione are all bioavailable in these bacteria, and without the mer operon there is very little biological degradation of MeHg. In both Pseudomonas stutzeri and Escherichia coli, there was a pool of MeHg that was not transformed to elemental Hg(0), which was likely rendered unavailable to Mer enzymes by non-specific binding to cellular ligands. Since the rates of MeHg accumulation and transformation varied more between the two species of bacteria examined than among MeHg complexes, microbial bioavailability, and therefore microbial demethylation, of MeHg in aquatic systems likely depends more on the species of microorganism than on the types and relative concentrations of thiols or other MeHg ligands present.

  16. Effects of charge and surface ligand properties of nanoparticles on oxidative stress and gene expression within the gut of Daphnia magna

    Energy Technology Data Exchange (ETDEWEB)

    Dominguez, Gustavo A.; Lohse, Samuel E.; Torelli, Marco; Murphy, Catherine; Hamers, Robert J.; Orr, Galya; Klaper, Rebecca D.

    2015-05-01

    Concern has been raised regarding the current and future release of engineered nanomaterials into aquatic environments from industry and other sources. However, not all nanomaterials may cause an environ-mental impact and identifying which nanomaterials may be of greatest concern has been difficult. It is thought that the surface groups of a functionalized nanoparticles (NPs) may play a significant role in determining their interactions with aquatic organisms, but the way in which surface properties of NPs impact their toxicity in whole organisms has been minimally explored. A major point of interaction of NPs with aquatic organisms is in the gastrointestinal tract as they ingest particulates from the water column or from the sediment. The main goal of this study was to use model gold NP (AuNPs) to evaluate the potential effects of the different surfaces groups on NPs on the gut of an aquatic model organism, Daphnia magna. In this study, we exposed daphnids to a range of AuNPs concentrations and assessed the impact of AuNP exposure in the daphnid gut by measuring reactive oxygen species (ROS) production and expression of genes associated with oxidative stress and general cellular stress: glutathione S-transferase(gst), catalase (cat), heat shock protein 70 (hsp70), and metallothionein1 (mt1). We found ROS formation and gene expression were impacted by both charge and the specific surface ligand used. We detected some degree of ROS production in all NP exposures, but positively charged AuNPs induced a greater ROS response. Similarly, we observed that, compared to controls, both positively charged AuNPs and only one negatively AuNP impacted expression of genes associated with cellular stress. Finally, ligand-AuNP exposures showed a different toxicity and gene expression profile than the ligand alone, indicating a NP specific effect.

  17. Effect of intercalating and groove-binding ligands on formation of covalent complexes between nitracrine (Ledakrin, C-283) or 8-methoxypsoralen and DNA.

    Science.gov (United States)

    Wilmańska, D; Małagocka, E; Szmigiero, L; Gniazdowski, M

    1984-07-18

    The effect of ethidium bromide, actinomycin D, distamycin A and netropsin on covalent binding of nitracrine (1-nitro-9-(3,3-N,N-dimethylaminopropylamino)acridine, Ledakrin, C-283) and 8-methoxypsoralen to DNA was examined. The competition was assayed either directly with [3H]- and [14C]nitracrine or indirectly by estimation of transcriptional template activity of nitracrine-DNA and 8-methoxypsoralen-DNA complexes formed in the presence of the ligands. A higher protective effect of ethidium bromide and distamycin on the photo-binding of 8-methoxypsoralen than on the dithiothreitol-dependent attachement of nitracrine to DNA assayed at 0.15 M KCl or NaCl was observed. The non-intercalating antibiotics showed lower competitive effect on 8-methoxypsoralen binding than ethidium bromide. Actinomycin D showed relatively low competition for both drugs with DNA. In contrast to the reaction of 8-methoxypsoralen, the decrease of nitracrine binding in the presence of competing ligands considerably depends on ionic strength. Particularly high inhibition of the adduct formation in the presence of ethidium at 1 M KCl was shown, while the amount of nitracrine bound in the presence of distamycin increases at elevated ionic strength. The results may indicate steric demands of the reaction between nitracrine and DNA. PMID:6733111

  18. Axial Vector $Z'$ and Anomaly Cancellation

    CERN Document Server

    Ismail, Ahmed; Tsao, Kuo-Hsing; Unwin, James

    2016-01-01

    Whilst the prospect of new $Z'$ gauge bosons with only axial couplings to the Standard Model (SM) fermions is widely discussed, examples of anomaly-free renormalisable models are lacking in the literature. We look to remedy this by constructing several motivated examples. Specifically, we consider axial vectors which couple universally to all SM fermions, as well as those which are generation-specific, leptophilic, and leptophobic. Anomaly cancellation typically requires the presence of new coloured and charged chiral fermions, and we argue that the masses of these new states must generally be comparable to that of the axial vector. Finally, an axial vector mediator could provide a portal between SM and hidden sector states, and we also consider the possibility that the axial vector couples to dark matter. If the dark matter relic density is set due to freeze-out via the axial vector, this strongly constrains the parameter space.

  19. Ligand effect on the NMR, vibrational and structural properties of tetra- and hexanuclear ruthenium hydrido clusters: a theoretical investigation.

    Science.gov (United States)

    Del Rosal, I; Jolibois, F; Maron, L; Philippot, K; Chaudret, B; Poteau, R

    2009-03-28

    Structural and spectroscopic properties of tetranuclear ruthenium hydrido clusters, and to a less extent, of hexanuclear ruthenium hydrido clusters, are investigated theoretically. Some of these (H)(n)Ru(k)(L)(m) (k = 4, 6) clusters were experimentally synthesized and characterized. Non-existing structures are also considered in order to examine the role of ligands on their structure, vibrational spectra and (1)H NMR chemical shifts. The calculated properties are found in very good agreement with experimental data, when available. Beyond the intrinsic interest elicited by transition metal clusters, these compounds are also considered in this paper as relevant to diamagnetic ruthenium nanoparticles as well as building blocks of hcp surfaces, which is the ruthenium nanoparticle lattice. On the basis of the very good agreement between experiments and theory, the structural and spectroscopic properties of several model clusters are also predicted in order to bring additional data which may help to analyze the spectral signature of ruthenium nanoparticles. A particular emphasis is put on (1)H NMR, which is of high practical importance for characterizing the presence of hydrides in ruthenium clusters and nanoparticles. Several topics are discussed: the structural preference of surface hydrides for terminal-, edge-bridging or face-capping coordination modes, hydrides adsorption energies, the possible presence of interstitial hydrogen atoms, the dependence of (1)H chemical shifts on ligands and on electron counting. PMID:19274293

  20. Crystal structures of the ligand-binding region of uPARAP: effect of calcium ion binding.

    Science.gov (United States)

    Yuan, Cai; Jürgensen, Henrik J; Engelholm, Lars H; Li, Rui; Liu, Min; Jiang, Longguang; Luo, Zhipu; Behrendt, Niels; Huang, Mingdong

    2016-08-01

    The proteins of the mannose receptor (MR) family share a common domain organization and have a broad range of biological functions. Urokinase plasminogen activator receptor-associated protein (uPARAP) (or Endo180) is a member of this family and plays an important role in extracellular matrix remodelling through interaction with its ligands, including collagens and urokinase plasminogen activator receptor (uPAR). We report the crystal structures of the first four domains of uPARAP (also named the ligand-binding region, LBR) at pH 7.4 in Ca(2+)-bound and Ca(2+)-free forms. The first domain (cysteine-rich or CysR domain) folds into a new and unique conformation different from the β-trefoil fold of typical CysR domains. The so-called long loop regions (LLRs) of the C-type lectin-like domain (CTLD) 1 and 2 (the third and fourth domain) mediate the direct contacts between these domains. These LLRs undergo a Ca(2+)-dependent conformational change, and this is likely to be the key structural determinant affecting the overall conformation of uPARAP. Our results provide a molecular mechanism to support the structural flexibility of uPARAP, and shed light on the structural flexibility of other members of the MR family. PMID:27247422

  1. Effect of second ligand on the luminescence of Samarium (III) dibenzoylmethane complexes: Syntheses, crystal structures, thermal analysis and luminescence study

    Indian Academy of Sciences (India)

    Muhammad Idiris Saleh; Min Yee Choo; Tai Wei Chan; Mohd R Razali

    2015-12-01

    The ternary complexes of Sm(III) with dibenzoylmethane (dbm) were synthesized by introducing 1,10-phenanthroline (phen), 4,7-dimethyl-1,10-phenanthroline (dmphen), 3,4,7,8-tetramethyl-1,10-phenanthroline (tmphen), 4,7-diphenyl-1,10-phenanthroline (dpphen), 2,2-bipyridyl (bpy), 4,4’-dimethyl-2,2-bipyridyl (4,4-dmbpy), 5,5’-dimethyl-2,2-bipyridyl (5,5-dmbpy) and 4,4’-di-tert-butyl-2,2-bipyridyl (4,4-dtbbpy) as a second ligand. The complexes were isolated and characterized by elemental analysis (CHN), thermogravimetric analysis (TGA), IR spectroscopy, luminescence spectroscopy and single crystal X-ray diffraction. Structural study shows that in all complexes Sm(III) is in square antiprism geometry. All complexes emit strong luminescence under ultraviolet excitation. The strongest emission is at 643 nm which can be assigned for 4G5/2 to 6H9/2 transition, equivalent to energy of 15550 cm−1. The addition of the second ligand has increased the emission intensity of the complexes while the transition is maintained.

  2. Ligand-field symmetry effects in Fe(II) polypyridyl compounds probed by transient X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Hana; Strader, Matthew L.; Hong, Kiryong; Jamula, Lindsey; Kim, Tae Kyu; Groot, Frank M. F. de; McCusker, James K.; Schoenlein, Robert W.; Huse, Nils

    2012-02-28

    Ultrafast excited-state evolution in polypyridyl FeII complexes are of fundamental interest for understanding the origins of the sub-ps spin-state changes that occur upon photoexcitation of this class of compounds as well as for the potential impact such ultrafast dynamics have on incorporation of these compounds in solar energy conversion schemes or switchable optical storage technologies. We have demonstrated that ground-state and, more importantly, ultrafast time-resolved x-ray absorption methods can offer unique insights into the interplay between electronic and geometric structure that underpin the photo-induced dynamics of this class of compounds. The present contribution examines in greater detail how the symmetry of the ligand field surrounding the metal ion can be probed using these x-ray techniques. In particular, we show that steady-state K-edge spectroscopy of the nearest-neighbour nitrogen atoms reveals the characteristic chemical environment of the respective ligands and suggests an interesting target for future charge-transfer femtosecond and attosecond spectroscopy in the x-ray water window.

  3. Design and Simulation of Axial Flow Maglev Blood Pump

    Directory of Open Access Journals (Sweden)

    Huachun Wu

    2011-03-01

    Full Text Available The axial flow maglev blood pump (AFMBP has become a global research focus and emphasis for artificial ventricular assist device, which has no mechanical contact, mechanical friction, compact structure and light weight, can effectively solve thrombus and hemolysis. Magnetic suspension and impeller is two of the important parts in the axial flow maglev blood pump, and their structure largely determines the blood pump performance. The research adopts electromagnetic and fluid finite element analysis, and puts forward a method to design the magnetic suspension and impeller of axial flow blood pump, which tacks into account the small volume of axial blood pump. The magnetic bearing’s characteristics are evaluated by electromagnetic finite element analysis. The Blades have been designed by calculating aerofoil bone line, and make simulation analysis for different thicken ways of blade by Fluent software, and make a conclusion that the blade thickened with certain rules has better characteristics in the same conditions. The results will provide some guidance for design of axial flow maglev blood pump, and establish theoretical basis for application of the implantable artificial heart pump.

  4. Light Weakly Coupled Axial Forces: Models, Constraints, and Projections

    CERN Document Server

    Kahn, Yonatan; Mishra-Sharma, Siddharth; Tait, Tim M P

    2016-01-01

    We investigate the landscape of constraints on MeV-GeV scale, hidden U(1) forces with nonzero axial-vector couplings to Standard Model fermions. While the purely vector-coupled dark photon, which may arise from kinetic mixing, is a well-motivated scenario, several MeV-scale anomalies motivate a theory with axial couplings which can be UV-completed consistent with Standard Model gauge invariance. Moreover, existing constraints on dark photons depend on products of various combinations of axial and vector couplings, making it difficult to isolate the effects of axial couplings for particular flavors of SM fermions. We present a representative renormalizable, UV-complete model of a dark photon with adjustable axial and vector couplings, discuss its general features, and show how some UV constraints may be relaxed in a model with nonrenormalizable Yukawa couplings at the expense of fine-tuning. We survey the existing parameter space and the projected reach of planned experiments, briefly commenting on the relevan...

  5. Forced convection in a circular duct with periodic boundary conditions and axial heat conduction

    Energy Technology Data Exchange (ETDEWEB)

    Barletta, A.; Rossi di Schio, E. [Bologna Univ., Bologna (Italy). Dipt. di Ingegneria Energetica, Nucleare e del Controllo Ambientale

    2000-07-01

    An investigation of the effect of axial heat conduction in the fluid on laminar forced convection is performed in a cylindrical duct with circular cross section. Two different kinds of boundary conditions are analysed: 1, a wall temperature distribution which undergoes a sinusoidal axial variation; 2, a wall heat flux distribution which undergoes a sinusoidal axial variation and such that its mean value is equal to the modulus of the amplitude. Reference is made to the hydrodynamical and thermally developed region, where the temperature distribution is given in case 1 by an axially periodic function and in case 2 by the sum of an axially periodic function and a linear function of the axial coordinate. The temperature distribution within the fluid and the local and mean Nusselt have been evaluated analytically.

  6. Open-shell organometallics: reactivity at the ligand

    NARCIS (Netherlands)

    W.I. Dzik; B. de Bruin

    2011-01-01

    The purpose of this review is to show that (cooperative) ligand radical reactivity can be effectively employed in synthetic organometallic chemistry and catalysis to achieve selectivity in radical-type transformations. The ‘redox non-innocence’ of ligands, and the controlled reactivity of ‘ligand ra

  7. Toward Quantitatively Accurate Calculation of the Redox-Associated Acid-Base and Ligand Binding Equilibria of Aquacobalamin.

    Science.gov (United States)

    Johnston, Ryne C; Zhou, Jing; Smith, Jeremy C; Parks, Jerry M

    2016-08-01

    Redox processes in complex transition metal-containing species are often intimately associated with changes in ligand protonation states and metal coordination number. A major challenge is therefore to develop consistent computational approaches for computing pH-dependent redox and ligand dissociation properties of organometallic species. Reduction of the Co center in the vitamin B12 derivative aquacobalamin can be accompanied by ligand dissociation, protonation, or both, making these properties difficult to compute accurately. We examine this challenge here by using density functional theory and continuum solvation to compute Co-ligand binding equilibrium constants (Kon/off), pKas, and reduction potentials for models of aquacobalamin in aqueous solution. We consider two models for cobalamin ligand coordination: the first follows the hexa, penta, tetra coordination scheme for Co(III), Co(II), and Co(I) species, respectively, and the second model features saturation of each vacant axial coordination site on Co(II) and Co(I) species with a single, explicit water molecule to maintain six directly interacting ligands or water molecules in each oxidation state. Comparing these two coordination schemes in combination with five dispersion-corrected density functionals, we find that the accuracy of the computed properties is largely independent of the scheme used, but including only a continuum representation of the solvent yields marginally better results than saturating the first solvation shell around Co throughout. PBE performs best, displaying balanced accuracy and superior performance overall, with RMS errors of 80 mV for seven reduction potentials, 2.0 log units for five pKas and 2.3 log units for two log Kon/off values for the aquacobalamin system. Furthermore, we find that the BP86 functional commonly used in corrinoid studies suffers from erratic behavior and inaccurate descriptions of Co-axial ligand binding, leading to substantial errors in predicted pKas and

  8. Highly selective ligand binding by Methylophilus methylotrophus cytochrome c''.

    Science.gov (United States)

    Quintas, Pedro O; Catarino, Teresa; Todorovic, Smilja; Turner, David L

    2011-06-28

    Cytochrome c'' (cyt c'') from Methylophilus methylotrophus is unusual insofar as the heme has two axial histidine ligands in the oxidized form but one is detached when the protein is reduced. Despite cyt c'' having an axial site available for binding small ligands, we show here that only NO binds readily to the ferrous cyt c''. Binding of CO, as well as CN(-), on the other hand requires considerable structural reorganization, or reduction of the disulfide bridge close to the heme. Standard free energies for the binding of NO and CO reveal high selectivity of the ferrous cyt c'' for NO, indicating its putative physiological role. In this work, we characterize in detail the kinetics of NO binding and the structural features of the Fe(2+)-NO adduct by stopped-flow and resonance Raman spectroscopy, respectively.

  9. Effects of blade thickness on performance of axial flow pump and analysis of internal flow field%叶片厚度对轴流泵性能影响及内部流场分析

    Institute of Scientific and Technical Information of China (English)

    沙毅; 侯丽艳

    2012-01-01

    In order to investigate the variable-thickness performance of blade in a axial flow pump, a QY90-4.4-1.5 submersible axial flow pump with specific speed 550 and rotate velocity 2900 r/min, especially its particular impeller and guide vane has been designed on the basis of arc method and streamline method. Based on experiments with increasing in leaf thickness, the reason about the difference among curves of qv-H, qv-P, qv-tj were studied. The three-dimensional internal flow with effect of impeller blade thickness within axial flow has been numerically simulated by CFD, both the relative velocity distribution on the optimal condition and static pressure distribution on the different condition of blade surface were obtained. It can be revealed that pump performance with thin blade was improved, but the anti-cavitation was reduced. It also can be showed that the situations of flow separation, backflow and secondary flow were more serious for the thick blades, which were the main reasons for the low efficiency of pump.%为研究叶片厚度对轴流泵性能影响及其内部流场变化规律,该文采用圆弧法和流线法进行比转速550、转速2 900 r/min的QY90-4.4-1.5型潜水轴流泵水力模型设计,完成产品开发及样机型式试验.通过加厚叶轮叶片进行对比试验,阐明泵流量—扬程、流量—轴功率和流量—效率曲线产生差别的原因.采用计算流体动力学(CFD)方法进行叶片厚度对流场影响的数值计算,得到最优工况叶片表面相对速度分布和不同工况叶片表面静压分布.经过分析,阐明薄叶片总体性能优于厚叶片,但抗汽蚀性能可能劣于厚叶片.厚叶片翼型脱流、叶片进出口出现回流及二次流情况更为严重,水力损失较大,是泵效率等性能参数偏低的主要原因.

  10. 转位角对串联式轴向柱塞泵流量脉动的影响%Effects of index angle on flow ripple of a tandem axial piston pump

    Institute of Scientific and Technical Information of China (English)

    Bing XU; Shao-gan YE; Jun-hui ZHANG

    2015-01-01

    A high noise level is one of the prominent shortcomings of an axial piston pump which is widely used in industrial and mobile applications. In this paper, a simulation model of an axial piston pump is developed based on a single piston cham-ber model, for capturing the dynamic characteristics of the discharge flow rate. The compressibility of fluid and main leakages across different friction pairs are considered. The simulation model is validated by a comparison of discharge flow ripple with the measured results using the secondary source method. The main cause of flow ripple is identified by a comparison of the fre-quency spectrums of actual and kinematic flow ripples. Flow rates with different index angles are analyzed in time and frequen-cy domains. The findings show that an index angle of 20° is the most effective in reducing the flow ripple of a tandem axial piston pump, because the frequency contents at odd harmonics can be cancelled out. A sensitivity analysis is conducted at dif-ferent pressure levels, speeds, and displacement angles, which reveals that with an index angle of 20°, the sensitivity of flow ripple can be reduced by almost 50% over a wide variety of working conditions.%目的:探索转位角对串联泵出口流量脉动的影响,揭示转位角对流量脉动的影响机理,获得最佳转位角以减小流量脉动,以及探索转位角对工况的敏感性。方法:1.建立基于单柱塞腔模型的单柱塞泵模型,求解其出口流量脉动特性;2.研究不同转位角下串联泵的出口流量脉动,优选转位角;3.对比不同转位角下出口流量脉动对工况的敏感性。结论:1.对于单个转子使用九柱塞的串联式轴向柱塞泵,最佳转位角是20°,因该角度可消除流量脉动在奇数阶次下的幅值;2.在大范围工况下,转位角为20°时可减小约50%的流量脉动。

  11. Liquid Axial Mixing in Packed Tower at Elevated Pressure

    Institute of Scientific and Technical Information of China (English)

    唐忠利; 张鹏; 等

    2003-01-01

    Liquid phase axial mixing was measured with the tracer technique in a packed column with inner diameter of 0.15m,in which the structured packing,Mellapak 350Y,was installed.Tap water as the liquid phase flowed down through the column and stagnant gas was at elevated pressure ranging from atmospheric to 2.0MPa.The model parameters of Bo andθwere estimated with the least square method in the time domain.As liquid flow rate was increased,the liquid axial mixing decreased.under our experimental conditions,the effect of pressure on Bo number on single liquid phase was negligible,and eddy diffusion was believed to be the primary cause of axial mixing in liquid phase.

  12. Numerical analysis of cavitation within slanted axial-flow pump

    Institute of Scientific and Technical Information of China (English)

    张睿; 陈红勋

    2013-01-01

    In this paper, the cavitating flow within a slanted axial-flow pump is numerically researched. The hydraulic and cavitation performance of the slanted axial-flow pump under different operation conditions are estimated. Compared with the experimental hydraulic performance curves, the numerical results show that the filter-based model is better than the standard k-e model to predict the parameters of hydraulic performance. In cavitation simulation, compared with the experimental results, the proposed numerical method has good predicting ability. Under different cavitation conditions, the internal cavitating flow fields within slanted axial-flow pump are investigated. Compared with flow visualization results, the major internal flow features can be effectively grasped. In order to explore the origin of the cavitation performance breakdown, the Boundary Vorticity Flux (BVF) is introduced to diagnose the cavitating flow fields. The analysis results indicate that the cavitation performance drop is relevant to the instability of cavitating flow on the blade suction surface.

  13. Unsteady Numerical Simulation of Cavitation in Axial Turbine

    Directory of Open Access Journals (Sweden)

    Nabil H. Mostafa

    2012-09-01

    Full Text Available A 3-D numerical study has been carried out in order to study the unsteady, turbulent, void growth and cavitation simulation inside the passage of the axial flow turbine. In this study a 3D Navier-Stokes code was used (CFDRC, 2008 to model the two-phase flow field around a four blades axial turbine. The governing equations are discretized on a structured grid using an upwind difference scheme. The numerical simulation used the standard k-ε turbulence model to account for the turbulence effect. The numerical simulation of void growth and cavitation in an axial turbine was studied under unsteady calculating. Pressure distribution and vapour volume fraction were completed versus time at different condition. The computational code has been validated by comparing the predicated numerical results with the previous studies. The comparison shows good agreement.

  14. A simple approach to the ABJ axial anomaly

    International Nuclear Information System (INIS)

    A very simple semi-quantitative derivation of the Adler-Bell-Jackiw (ABJ) axial anomaly is given, based on an investigation of the absorptive part of the VVA triangle graph and dispersion relations. Essential ingredients of our discussion are: normal Ward identities for the absorptive part of the relevant diagram, dimensional analysis, unitarity, and energy-momentum conservation. An explanation of the physical origin of axial anomaly, proposed in some earlier treatments within such a dispersive framework, is critically examined. In particular, the interpretation of the ABJ anomaly as an analogy of the Lee-Nauenberg effect occurring in the massless limit of spinor electrodynamics is shown to be fallacious

  15. Vector and Axial Currents in Wilson Chiral Perturbation Theory

    CERN Document Server

    Aoki, Sinya; Sharpe, Stephen R

    2009-01-01

    We reconsider the construction of the vector and axial-vector currents in Wilson Chiral Perturbation Theory (WChPT), the low-energy effective theory for lattice QCD with Wilson fermions. We discuss in detail the finite renormalization of the currents that has to be taken into account in order to properly match the currents. We explicitly show that imposing the chiral Ward identities on the currents does, in general, affect the axial-vector current at O(a). As an application of our results we compute the pion decay constant to one loop in the two flavor theory. Our result differs from previously published ones.

  16. Instability of Meridional Axial System in f(R) Gravity

    CERN Document Server

    Sharif, M

    2015-01-01

    We analyze dynamical instability of non-static reflection axial stellar structure by taking into account generalized Euler's equation in metric $f(R)$ gravity. Such an equation is obtained by contracting Bianchi identities of usual anisotropic and effective stress-energy tensors, which after using radial perturbation technique gives modified collapse equation. In the realm of $R+\\epsilon R^n$ gravity model, we investigate instability constraints at Newtonian and post-Newtonian approximations. We find that instability of meridional axial self-gravitating system depends upon static profile of structure coefficients while $f(R)$ extra curvature terms induce stability to the evolving celestial body.

  17. Vector and axial currents in Wilson chiral perturbation theory

    International Nuclear Information System (INIS)

    We reconsider the construction of the vector and axial-vector currents in Wilson Chiral Perturbation Theory, the low-energy effective theory for lattice QCD with Wilson fermions. We discuss in detail the finite renormalization of the currents that has to be taken into account in order to properly match the currents. We explicitly show that imposing the chiral Ward identities on the currents does, in general, affect the axial-vector current at O(a). As an application of our results we compute the pion decay constant to one loop in the two-flavor theory. Our result differs from previously published ones.

  18. 配体对量子点合成影响的发展现状%Development Status on Effect of Ligands on Synthesis of Quantum Dots

    Institute of Scientific and Technical Information of China (English)

    文丹; 喻艳华; 付成; 张玮莹; 张正涛

    2015-01-01

    量子点(quantum dots,QDs)又称纳米晶,具有优良的荧光特性,如一元激发多元发射、抗光漂、斯托克斯位移大、发射光谱可调等。其中发射光谱可以通过改变QDs的元素组成或者粒径大小来控制发光材料的发射光谱范围,且QDs的发光效率高,颜色纯度高。近年来,被更多地应用在显示和照明领域。QDs表面配体对QDs发光效率影响较大,配体可通过影响反应活性,控制QDs的生长速度,从而对其尺寸进行调控。综述了近几年国内外对QDs表面配体的研究现状,不同配体对QDs的成核及生长、形貌、荧光性质和稳定性的影响。%The quantum dots(QDs)have the feature that the emission spectrum can be regulated with particle size ,the emission spectrum scope can be regulated with the element composition or the particle size of QDs ,the luminous efficiency and the color purity are high. In recent years ,QDs are widely ap⁃plied in displaying and luminous domain. The surface ligands can influence the luminous efficiency of QDs ,reviews the recent research status of QDs surface ligands at home and abroad ,and the effects of different ligands on the nucleation ,growth ,shape ,fluorescence properties and stability of QDs.

  19. Effect of space length of mannose ligand on uptake of mannosylated liposome in RAW 264.7 cells: In vitro and in vivo studies.

    Science.gov (United States)

    Jeong, Hwan-Seok; Na, Kyung Sook; Hwang, Hyosook; Oh, Phil-Sun; Kim, Dong Hyun; Lim, Seok Tae; Sohn, Myung-Hee; Jeong, Hwan-Jeong

    2014-12-01

    The most widely used method for increasing uptake on macrophage is specific targeting for mannose receptor (MR) presented on macrophages. Efficiency of the uptake for MR is influenced by the space length and flexibility of mannose ligand in liposome (LP). We prepared mannosylated liposomes (M-EGn-LP-ICG) encapsulated indocyanine green (ICG) with mannose ligand of various ethylene glycol units (EG), LP-ICG, and mannosylated liposome (M-LP-ICG) incorporated with p-aminophenyl-α-d-mannopyranoside. We studied the effect of space length of the mannose ligand in vitro and in vivo with prepared liposomes. A space length of two ethylene glycol units at least was needed for uptake by macrophages and the uptake was increased as the space length increased up to EG4. We measured near-infrared (NIR) fluorescence intensity by ICG and the fluorescence value of cell-associated N-(4-nitrobenzo-2-oxa-1,3-diazole) (NBD) in liposome after cellular uptake. M-EG4-LP-ICG showed lower NIR fluorescence intensity but higher NBD fluorescence value than M-LP-ICG. The result of pre-treatment with d(+)-mannose as an inhibitor showed significant decreasing in uptake of mannosylated LP-ICG but no difference in LP-ICG. These were explained that mannosylated LP-ICG was taken up by macrophages through the MR and M-EG4-LP-ICG showed more specific uptake than M-LP-ICG. We obtained images as time passed in the NIR range after intravenous administration using a Balb/c mouse with inflammatory model. The results showed high uptake in liver at early time and rapid degradation of mannosylated LP-ICG. M-EG4-LP-ICG was more selectively taken up by macrophages than M-LP-ICG. PMID:24677479

  20. Synergistic antidepressant-like effect of the joint administration of caffeine and NMDA receptor ligands in the forced swim test in mice.

    Science.gov (United States)

    Serefko, Anna; Szopa, Aleksandra; Wlaź, Aleksandra; Wośko, Sylwia; Wlaź, Piotr; Poleszak, Ewa

    2016-04-01

    The optimal treatment of depressed patients remains one of the most important challenges concerning depression. The identification of the best treatment strategies and development of new, safer, and more effective agents are crucial. The glutamatergic system seems to be a promising drug target, and consequently the use of the NMDA receptor ligands, particularly in co-administration with other substances exerting the antidepressant activity, has emerged among the new ideas. The objective of this study was to examine the effect of caffeine on the performance of mice treated with various NMDA modulators in the forced swim test. We demonstrated a significant interaction between caffeine (5 mg/kg) and the following NMDA receptor ligands: MK-801 (an antagonist binding in the ion channel, 0.05 mg/kg), CGP 37849 (an antagonist of the glutamate site, 0.312 mg/kg), L-701,324 (an antagonist of the glycine site, 1 mg/kg), and D-cycloserine (a high-efficacy partial agonist of the glycine site, 2.5 mg/kg), while the interaction between caffeine and the inorganic modulators, i.e., Zn(2+) (2.5 mg/kg) and Mg(2+) (10 mg/kg), was not considered as significant. Based on the obtained results, the simultaneous blockage of the adenosine and NMDA receptors may be a promising target in the development of new antidepressants.

  1. Stabilization of hexa-coordinated P(v) corroles by axial silyloxy groups.

    Science.gov (United States)

    Chatterjee, Tamal; Lee, Way-Zen; Ravikanth, Mangalampalli

    2016-05-01

    We report the stabilization of the hexa-coordination environment for P(v) corroles by using alkyl/aryl substituted silyloxy groups as axial ligands. The P(v) corroles are highly fluorescent in a hexa-coordination environment compared to in a penta-coordination environment. However, P(v) corroles generally undergo axial ligand dissociation to form a mixture of penta- and hexa-coordinated P(v) corroles in non-coordinating solvents such as toluene, CH2Cl2, CHCl3. The usage of moderately bulkier and electron-donating silyloxy groups helps to restrict the axial ligand dissociation of silyloxy substituted hexa-coordinated P(v) corroles in non-coordinating solvents. The crystal structure confirmed the hexa-coordination geometry for the P(v) corroles. The P(v) corroles strongly absorb and emit in the visible region, with decent quantum yields and singlet state lifetimes. The hexa-coordinated P(v) corroles are highly stable under electrochemical conditions.

  2. Effects of C-reactive protein on the expression of OX40 ligand in mouse aorta endothelial cells

    Institute of Scientific and Technical Information of China (English)

    Fei Wang; Shushu Zhu; Xuefu Han; Jindan Xu; Jinnan Zhang; Di Yang

    2009-01-01

    Objective: To investigate the expression of OX40 ligand(OX40L) on C-reactive protein(CRP)-triggered mouse aorta endothelial cells (MAECs) in vitro. Methods: MAECs from aorta were isolated by digestion with collagenase type Ⅱ. The cell growth was confirmed by morphological characteristics and the immunological marker, factor Ⅷ(or Willebrand factor, vWF). The expression of OX40L by MAECs was detected by RT-PCR and western blot after incubating with 100 μg/ml CRP for 48 hours. Results: Twenty-day cultures of MAECs formed confluent monolayer of a cobblestone pattern. RT-PCR and western blot assay showed that the level of OX40L expression in MAECs receiving CRP treatment was higher than control. Conclusion: A reliable method is described to isolate and propagate MAECs. CRP upregulates OX40L expression in MAECs.

  3. Highly active double metal cyanide complexes: Effect of central metal and ligand on reaction of epoxide/CO2

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Various novel double metal cyanide (DMC) catalysts were successfully prepared by modifying the central metal (M) and one of cyanide ion (CN-) in Zna[M(CN)b]c complex. Such modifications have significant impact on the catalytic efficiency as well as the polymer selectivity for the reaction of PO/CO2. Zn-Ni(Ⅱ) DMC is a potential catalyst for alternating copolymerization of PO/CO2,and DMC catalysts based on Zn3[Co(CN)5X]2 (X = Br- and N3-) exhibit moderate efficiency for the production of polycarbonates.This research presents the preliminary exploration of novel DMC complex via chemical modification of its central metal and ligand.(C) 2007 Guo Rong Qi. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  4. Substituent effects of N4 Schiff base ligands on the formation of fluoride-bridged dicobalt(ii) complexes via B-F abstraction: structures and magnetism.

    Science.gov (United States)

    Cho, Yae In; Ward, Meredith L; Rose, Michael J

    2016-09-14

    We report the synthesis of two fluoride bridged cobalt(ii) dimers - [Co(μ-F)(pnN4-PhCl)2(OH2)(MeCN)](BF4)3 (1) and [Co(μ-F)2(pnN4-PhCl)2](BF4)2 (2) - and related complexes derived from propyl-bridged N4 Schiff base plus pyridine ligands. Notably, the bridging fluoride ion(s) emanate from B-F abstraction processes on the BF4 anions in the starting salt, [Co(H2O)6](BF4)2. Two types of bridging motifs are generated - mono-bridged (μ-F) or di-bridged (μ-F)2- synthetically differentiated by the absence or presence of pyridine, respectively, during metalation. The synergistic roles of pyridine and the (ClPh)N4 ligand in promoting B-F abstraction were clarified by the isolation and crystallization of the simple tetrakis-pyridine monomeric complex [Co(py)4(MeCN)2](BF4)2 (4) [no B-F abstraction]; subsequent addition of the (ClPh)N4 ligand to 4 resulted in formation of the dimeric, di-bridged complex 2. Omission of pyridine during metalation resulted in formation of the mono-bridged dimer 1. The bulky chlorophenyl substituents were obligate for B-F abstraction, as metalation of the unsubstituted N4 ligand resulted in the non-fluoride-bridged dimer, [Co(pnN4)3](BF4)4 (3). In magnetic studies, complexes 1 (μeff = 6.24μB, 298 K) and 2 (μeff = 7.70μB, 298 K) both exhibit antiferromagnetic (AFM) coupling, but to different extents. Temperature-dependent magnetic susceptibility measurements (SQUID, 2 → 300 K) reveal that the linearity of the mono-fluoride bridge in 1 [∠Co-F-Co = 159.47(11)°] results in very strong AFM coupling (J = -14.9 cm(-1)). In contrast, the more acute Co2F2 diamond core [∠Co-F-Co = 98.8(2)°, 99.1(2)°] results in a smaller extent of AFM coupling (J = -2.97 cm(-1)). Overall, the results indicate the 'non-innocence' of the BF4 counterion in cobalt(ii) chemistry, and dimers 1 and 2 affirm the effect of the geometry of the bridging fluoride ion(s) in determining the extent of AFM coupling.

  5. Test Procedure for Axially Loaded Piles in Sand

    DEFF Research Database (Denmark)

    Thomassen, Kristina

    The test procedure described in the following is used when examining the effects of static or cyclic loading on the skin friction of an axially loaded pile in dense sand. The pile specimen is only loaded in tension to avoid any contribution from the base resistance. The pile dimensions are chosen...

  6. Study on the effects of complex ligands in the synthesis of TiO{sub 2} nanorod arrays using the sol-gel template method

    Energy Technology Data Exchange (ETDEWEB)

    Attar, A Sadeghzadeh; Mirdamadi, Sh [Department of Metallurgy and Materials Engineering, Iran University of Science and Technology, Tehran (Iran, Islamic Republic of); Ghamsari, M Sasani; Hajiesmaeilbaigi, F [Solid State Lasers Research Group, Laser and Optics Research School, Tehran 11365-8486 (Iran, Islamic Republic of); Katagiri, K; Koumoto, K [Department of Applied Chemistry, Graduate School of Engineering, Nagoya University, Nagoya 464-8603 (Japan)], E-mail: mirdamadi@iust.ac.ir

    2008-08-07

    This work reports the effects of complex ligands on the synthesis of TiO{sub 2} nanorod arrays prepared by the improved sol-gel template method. In this method, the obtained TiO{sub 2} sols from the sol-gel process were injected by a syringe into the templates and then the samples were immediately immersed into boiling TiO{sub 2}-sol solutions. Densely and directionally aligned anatase nanorods of about 80-130 nm diameter and a length of several micrometres were successfully fabricated using an optimal molar ratio of the TiO{sub 2} sol. The results show that the molar ratio of the TiO{sub 2} sol plays an important role in the morphology and structure of TiO{sub 2} nanorods. The reaction between titanium alkoxide and acetylacetone leads to the formation of complex compounds, which can prevent the precipitation of undesired phases from the highly reactive precursors. These complex ligands can be removed after annealing at various temperatures, which depend on the molar ratio of the TiO{sub 2} sol.

  7. The effect of substituents on the surface modification of anatase nanoparticles with catecholate-type ligands: a combined DFT and experimental study.

    Science.gov (United States)

    Savić, Tatjana D; Čomor, Mirjana I; Nedeljković, Jovan M; Veljković, Dušan Ž; Zarić, Snežana D; Rakić, Vesna M; Janković, Ivana A

    2014-10-14

    The surface modification of nanocrystalline TiO2 particles (45 Å) with catecholate-type ligands having different electron donating/electron withdrawing substituent groups, specifically 3-methylcatechol, 4-methylcatechol, 3-methoxycatechol, 3,4-dihydroxybenzaldehyde and 4-nitrocatechol, was found to alter the optical properties of nanoparticles in a similar way to catechol. The formation of the inner-sphere charge-transfer (CT) complexes results in a red shift of the semiconductor absorption compared to unmodified nanocrystallites and a reduction of the effective band gap, being slightly less pronounced in the case of electron withdrawing substituents. The investigated ligands have the optimal geometry for binding to surface Ti atoms, resulting in ring coordination complexes of the catecholate type (binuclear bidentate binding-bridging) thus restoring six-coordinated octahedral geometry of surface Ti atoms. From the absorption measurements (Benesi-Hildebrand plot), the stability constants in methanol/water = 90/10 solutions at pH 2 in the order of 10(3) M(-1) have been determined. The binding structures were investigated by using FTIR spectroscopy. Thermal stability of CT-complexes was investigated by using TG/DSC/MS analysis. Quantum chemical calculations on model systems using density functional theory (DFT) were performed to obtain the vibrational frequencies of charge transfer complexes, and the calculated values were compared with the experimental data.

  8. Effect of NF-κB, survivin, Bcl-2 and Caspase3 on apoptosis of gastric cancer cells induced by tumor necrosis factor related apoptosis inducing ligand

    Institute of Scientific and Technical Information of China (English)

    Liu-Qin Yang; Dian-Chun Fang; Rong-Quan Wang; Shi-Ming Yang

    2004-01-01

    AIM: To study the effect of NF-κB, survivin, Bcl-2 and Caspase3 on tumor necrosis factors related apoptosis inducing ligand (TRAIL) induced apoptosis of gastric cancer cells.METHODS: Gastric cancer cells of SGC-7901, MKN28,MKN45 and AGS lines were cultured in PRMI-1640 medium and the apoptosis rates of the cells of 4 lines were observed after treatment of tumor necrosis factors related apoptosis inducing ligand (TRAIL) with a flow cytometer. The expression of NF-κB, survivin, Bcl-2 and Caspase3 in gastric cancer cells of 4 lines was analyzed with Western blot.RESULTS: After the gastric cancer cells were exposed to TRAIL 300 ng/ml for 24 hours, the apoptosis rate was 36.05%, 20.27%, 16.50% and 11.80% in MKN28, MKN45,AGS and SGC-7901cells respectively. Western blot revealed that the expressions of NF-κB and survivin were lower in MKN28 cells than in MKN45, AGS and SGC-7901 cells. In contrast, the expression of Caspase3 was higher in MKN28 cells than in MKN45, AGS and SGC-7901 cells.CONCLUSION: There is a selectivity of TRAIL potency to induce apoptosis in gastric cancer cells of different cell lines.The anticancer potency of TRAIL is associated with the decreased expression of NF-κB and survivin and increased expression of Caspase3 of gastric cancer cells.

  9. Health and imaging outcomes in axial spondyloarthritis

    NARCIS (Netherlands)

    Machado, P.M.

    2016-01-01

    This thesis focuses on the assessment and monitoring of health and imaging outcomes in axial spondyloarthritis (SpA) and the relationship between these outcomes. Four major contributions to the understanding and management of axial SpA were made: 1) the improvement and facilitation of the assessment

  10. Elastic analysis of thermal gradient bowing in rod-type fuel elements subjected to axial thrust (LWBR Development Program)

    Energy Technology Data Exchange (ETDEWEB)

    Newman, J.B.

    1968-01-01

    Thermal radient bowing of rod type fuel elements can be analyzed in terms of the deflections of a precurved beam. The fundamental aspects of an analysis of axially compressed multispan beams are given. Elasticity of supports in both axial and transverse directions is considered; the technique is applicable to problems in which the axial thrust depends on the transverse deflection as well as problems with prescribed axial thrust. The formulas presented constitute the theory for a computer program of broad applicability, not only in the analysis of fuel rod bowing, but also to almost any multispan beam, particularly when the effects of axial loads cannot be neglected. 17 references. (NSA 22: 22866)

  11. LigandRFs: random forest ensemble to identify ligand-binding residues from sequence information alone

    KAUST Repository

    Chen, Peng

    2014-12-03

    Background Protein-ligand binding is important for some proteins to perform their functions. Protein-ligand binding sites are the residues of proteins that physically bind to ligands. Despite of the recent advances in computational prediction for protein-ligand binding sites, the state-of-the-art methods search for similar, known structures of the query and predict the binding sites based on the solved structures. However, such structural information is not commonly available. Results In this paper, we propose a sequence-based approach to identify protein-ligand binding residues. We propose a combination technique to reduce the effects of different sliding residue windows in the process of encoding input feature vectors. Moreover, due to the highly imbalanced samples between the ligand-binding sites and non ligand-binding sites, we construct several balanced data sets, for each of which a random forest (RF)-based classifier is trained. The ensemble of these RF classifiers forms a sequence-based protein-ligand binding site predictor. Conclusions Experimental results on CASP9 and CASP8 data sets demonstrate that our method compares favorably with the state-of-the-art protein-ligand binding site prediction methods.

  12. Mixed ligand oxovanadium(IV) complexes with salicylic acid and N,N-bidentate ligands

    International Nuclear Information System (INIS)

    Two mixed-ligand oxovanadium(IV) complexes VO(A)(B) [where H2A=salicylic acid and B=2,2'-bipyridine or 1,10-phenanthroline (hereafter, bipy and phen respectively)] have been synthesized and characterized by magnetic moment and spectral (IR, UV/VIS and EPR) data. The A2- ion acts as a bidentate dinegative ligand while B ligands acts as a neutral bidentate. The magnetic susceptibility values indicate the existence of a small amount of antiferromagnetic interaction. The vanadium atoms in the complexes are hexacoordinated and the coordination sphere is of the type [VO(OO)(NN)], where O atoms are of oxo, carboxylic and phenolic type and N atoms are of pyridine type. The sixth coordination site is occupied by phenolic oxygen of the neighbouring molecule forming a bridge. The vv=o confirms the hexacoordination. All the complexes have dxy1 type axial EPR spectra and they exhibit two ligand field transitions at 740 and 440 nm. (author)

  13. [Analysis of the effect of contact strength on three-dimensional displacement of an implant-supported fixed bridge under axial-concentrated load using digital laser speckle photography].

    Science.gov (United States)

    Wang, Jun; Peng, Zhenzhen; Li, Aijie; Xu, Zujie; Chen, Xinmin

    2013-12-01

    The purpose of this study was to investigate the effect of four kinds of different contact strength on the three-dimensional displacement of an implant-supported fixed bridge using digital laser speckle photography method. An in vitro model of beagle mandible with an implant-supported fixed bridge in its right premolar region was developed. The bridge was Au-Pt metal-ceramic. The contact was recovered to four different tightnesses, named 0, 1, 2, and 3. Different axial concentrated static load was applied to abutments and bridge respectively. The three-dimensional displacement of the implant-supported fixed bridge was measured using digital laser speckle photographic method. The results demonstrated that the influence of contact tightness was mainly on the mesio-distal and buccal lingual parts. When the contact tightness reached number 3, the regularity of displacement distribution was changed. The present study proved that digital laser speckle photography was an effective method of measuring the micro-displacement. One of the criterions of contact recovering decreased the implant displacement effectively without changing the regularity of displacement distribution.

  14. Anti-analgesic effect of the mu/delta opioid receptor heteromer revealed by ligand-biased antagonism.

    Directory of Open Access Journals (Sweden)

    Laura Milan-Lobo

    Full Text Available Delta (DOR and mu opioid receptors (MOR can complex as heteromers, conferring functional properties in agonist binding, signaling and trafficking that can differ markedly from their homomeric counterparts. Because of these differences, DOR/MOR heteromers may be a novel therapeutic target in the treatment of pain. However, there are currently no ligands selective for DOR/MOR heteromers, and, consequently, their role in nociception remains unknown. In this study, we used a pharmacological opioid cocktail that selectively activates and stabilizes the DOR/MOR heteromer at the cell surface by blocking its endocytosis to assess its role in antinociception. We found that mice treated chronically with this drug cocktail showed a significant right shift in the ED50 for opioid-mediated analgesia, while mice treated with a drug that promotes degradation of the heteromer did not. Furthermore, promoting degradation of the DOR/MOR heteromer after the right shift in the ED50 had occurred, or blocking signal transduction from the stabilized DOR/MOR heteromer, shifted the ED50 for analgesia back to the left. Taken together, these data suggest an anti-analgesic role for the DOR/MOR heteromer in pain. In conclusion, antagonists selective for DOR/MOR heteromer could provide an avenue for alleviating reduced analgesic response during chronic pain treatment.

  15. The Szilard-Chalmers effect in macrocyclic ligands to increase the specific activity of reactor-produced radiolanthanides. Experiments and explanations

    Energy Technology Data Exchange (ETDEWEB)

    Zhernosekov, K.P.; Roesch, F. [Mainz Univ. (Germany). Inst. of Nuclear Chemistry; Filosofov, D.V. [Laboratory of Nuclear Problems, Dubna (Russian Federation). Joint Inst. of Nuclear Research

    2012-07-01

    Successful utilization of medical isotopes in the radiolabeling reactions to a significant degree depends on the technically achievable specific activity. In this respect, the Szilard-Chalmers effect is considered in detail as a radiochemical tool to increase the specific activity of radionuclides produced by direct nuclear reactions. In the present study, a physico-chemical model is described utilizing the specific aspects of thermodynamically and kinetically stabilised metal-ligand complexes. The approach is applied as a proof-of-principle study to increase the specific activity of {sup 166}Ho, produced via the (n,{gamma}) nuclear reaction. As a target material, {sup 165}Ho-DOTA is used. In this case, {sup 166}Ho, the product nucleus of the neutron capture reaction, is obtained chemically as non-complexed cationic {sup 166}Ho{sup III} species in situ. Consequently, it can effectively and quantitatively be separated from the inactive {sup 165}Ho-DOTA target material by means of fast and simple chromatographic, column-based methods. We were able to verify the physico-chemical model by the experimentally obtained data. For the first time we quantitatively describe the interaction of the ligand-framework of the target material (e.g. the Ho-DOTA complex) with the radiation field of the nuclear reactor. The analysis of the experimental data allows to assume that radionuclides with half-lives of T{sub 1/2} < 64 h can be produced at a TRIGA II nuclear reactor via the Szilard-Chalmers effect with specific activities higher than in the case of direct irradiation of common target materials such as oxides. (orig.)

  16. Test and analysis of mechanism and influential elements of axial drifting of weldment on turning rolls

    Institute of Scientific and Technical Information of China (English)

    王政; 乔及森; 许文涛; 樊丁; 沈凤刚

    2003-01-01

    The mechanism of axial drifting of weldment on welding turning rolls was investigated. The simulation test for influential element has been carried out as well. The results show that axial drifting is caused by unparallel between the axis of roller and weldment resulting in axial force. When the helical angle λ between rolls and weldment is from 1°to 6°, the tanλ is linearly related to axial drifting speed v. Increase of number of deflected rollers causes non-linear increase of v. The angle of λ makes more effect on speed v than what the angle of deflection does. The turning speed of weldment is proportion to axial drifting speed v. The dead weight of weldment has little effect on speedv.

  17. Observing the Transition from Equatorial to Axial CO Chemisorption: Infrared Photodissociation Spectroscopy of Yttrium Oxide-Carbonyls.

    Science.gov (United States)

    Xie, Hua; Liu, Zhiling; Zhao, Zhi; Kong, Xiangtao; Fan, Hongjun; Tang, Zichao; Jiang, Ling

    2016-06-01

    A series of yttrium oxide-carbonyls are prepared via a laser vaporization supersonic cluster source in the gas phase and identified by mass-selected infrared photodissociation (IRPD) spectroscopy in the C-O stretching region and by comparing the observed IR spectra with those from quantum chemical calculations. For YO(CO)4(+), all four CO ligands prefer to occupy the equatorial site of the YO(+) unit, leading to a quadrangular pyramid with C4v symmetry. Two energetically nearly degenerate isomers are responsible for YO(CO)5(+), in which the fifth CO ligand is either inserted into the equatorial plane of YO(CO)4(+) or coordinated opposite the oxygen on the C4 axis. YO(CO)6(+) has a pentagonal bipyramidal structure with C5v symmetry, which includes five equatorial CO ligands and one axial CO ligand. The present IRPD spectroscopic and theoretical study of YO(CO)n(+) extends the first shell coordination number of CO ligands in metal monoxide carbonyls to six. The transition from equatorial to axial CO chemisorption in these yttrium oxide-carbonyls is fortunately observed at n = 5, providing new insight into ligand interactions and coordination for the transition metal oxides. PMID:27158889

  18. Axial force measurement for esophageal function testing

    Institute of Scientific and Technical Information of China (English)

    Flemming H Gravesen; Peter Funch-Jensen; Hans Gregersen; Asbjφrn Mohr Drewes

    2009-01-01

    The esophagus serves to transport food and fluid from the pharynx to the stomach. Manometry has been the "golden standard" for the diagnosis of esophageal motility diseases for many decades. Hence, esophageal function is normally evaluated by means of manometry even though it reflects the squeeze force (force in radial direction) whereas the bolus moves along the length of esophagus in a distal direction. Force measurements in the longitudinal (axial) direction provide a more direct measure of esophageal transport function. The technique used to record axial force has developed from external force transducers over in-vivo strain gauges of various sizes to electrical impedance based measurements. The amplitude and duration of the axial force has been shown to be as reliable as manometry. Normal, as well as abnormal, manometric recordings occur with normal bolus transit, which have been documented using imaging modalities such as radiography and scintigraphy. This inconsistency using manometry has also been documented by axial force recordings. This underlines the lack of information when diagnostics are based on manometry alone. Increasing the volume of a bag mounted on a probe with combined axial force and manometry recordings showed that axial force amplitude increased by 130% in contrast to an increase of 30% using manometry. Using axial force in combination with manometry provides a more complete picture of esophageal motility, and the current paper outlines the advantages of using this method.

  19. Axial force measurement for esophageal function testing.

    Science.gov (United States)

    Gravesen, Flemming H; Funch-Jensen, Peter; Gregersen, Hans; Drewes, Asbjørn Mohr

    2009-01-14

    The esophagus serves to transport food and fluid from the pharynx to the stomach. Manometry has been the "golden standard" for the diagnosis of esophageal motility diseases for many decades. Hence, esophageal function is normally evaluated by means of manometry even though it reflects the squeeze force (force in radial direction) whereas the bolus moves along the length of esophagus in a distal direction. Force measurements in the longitudinal (axial) direction provide a more direct measure of esophageal transport function. The technique used to record axial force has developed from external force transducers over in-vivo strain gauges of various sizes to electrical impedance based measurements. The amplitude and duration of the axial force has been shown to be as reliable as manometry. Normal, as well as abnormal, manometric recordings occur with normal bolus transit, which have been documented using imaging modalities such as radiography and scintigraphy. This inconsistency using manometry has also been documented by axial force recordings. This underlines the lack of information when diagnostics are based on manometry alone. Increasing the volume of a bag mounted on a probe with combined axial force and manometry recordings showed that axial force amplitude increased by 130% in contrast to an increase of 30% using manometry. Using axial force in combination with manometry provides a more complete picture of esophageal motility, and the current paper outlines the advantages of using this method. PMID:19132762

  20. Controlled-deactivation cannabinergic ligands.

    Science.gov (United States)

    Sharma, Rishi; Nikas, Spyros P; Paronis, Carol A; Wood, Jodianne T; Halikhedkar, Aneetha; Guo, Jason Jianxin; Thakur, Ganesh A; Kulkarni, Shashank; Benchama, Othman; Raghav, Jimit Girish; Gifford, Roger S; Järbe, Torbjörn U C; Bergman, Jack; Makriyannis, Alexandros

    2013-12-27

    We report an approach for obtaining novel cannabinoid analogues with controllable deactivation and improved druggability. Our design involves the incorporation of a metabolically labile ester group at the 2'-position on a series of (-)-Δ(8)-THC analogues. We have sought to introduce benzylic substituents α to the ester group which affect the half-lives of deactivation through enzymatic activity while enhancing the affinities and efficacies of individual ligands for the CB1 and CB2 receptors. The 1'-(S)-methyl, 1'-gem-dimethyl, and 1'-cyclobutyl analogues exhibit remarkably high affinities for both CB receptors. The novel ligands are susceptible to enzymatic hydrolysis by plasma esterases in a controllable manner, while their metabolites are inactive at the CB receptors. In further in vitro and in vivo experiments key analogues were shown to be potent CB1 receptor agonists and to exhibit CB1-mediated hypothermic and analgesic effects.

  1. Chemistry of Marine Ligands and Siderophores

    OpenAIRE

    Vraspir, Julia M.; Butler, Alison

    2009-01-01

    Marine microorganisms are presented with unique challenges to obtain essential metal ions required to survive and thrive in the ocean. The production of organic ligands to complex transition metal ions is one strategy to both facilitate uptake of specific metals, such as iron, and to mitigate the potential toxic effects of other metal ions, such as copper. A number of important trace metal ions are complexed by organic ligands in seawater, including iron, cobalt, nickel, copper, zinc, and cad...

  2. Does the reason for discontinuation of a first TNF inhibitor influence the effectiveness of a second TNF inhibitor in axial spondyloarthritis?

    DEFF Research Database (Denmark)

    Ciurea, Adrian; Exer, Pascale; Weber, Ulrich;

    2016-01-01

    diagnosis of axSpA starting a second TNFi in the Swiss Clinical Quality Management cohort were included. Effectiveness of treatment at 1 year, as well as drug survival, was compared between subgroups having discontinued the first TNFi because of lack of response, adverse events (AEs), or other reasons. Lack...

  3. Synthesis, Spectroscopy and Crystal Structure of a New Copper Complex Builtup by Cationic (Dimethylphosphorylmethanaminium Ligands

    Directory of Open Access Journals (Sweden)

    Manuela E. Richert

    2014-05-01

    Full Text Available A new transition metal complex of the mono-protonated ligand (dimethylphosphorylmethanamine (dpmaH+ was obtained by equimolar reaction of copper(II chloride dihydrate and dpma in concentrated hydrochloric acid. The asymmetric unit of the title structure, [CuCl2(C3H11NOP4][CuCl4]2, consists of one half of a fourfold charged trans-dichloridotetrakis[(dimethylphosphorylmethanaminium]copper(II complex with the copper atom located on an inversion centre and one tetrachloridocuprate(II dianion found in a general position. The copper centre in the cationic complex shows a tetragonally distorted octahedral environment composed of four oxygen atoms in a square plane and two trans-coordinated chlorido ligands. This 4+2-coordination causes elongated Cu-Cl distances because of the Jahn-Teller effect. The geometry of the tetrachloridocuprate(II dianion is best described as a seriously distorted tetrahedron. Analysis of the hydrogen bonding scheme by graph-set theory shows three patterns of rings in the title compound. The cationic copper complex reveals intramolecular hydrogen bonds between two aminium groups and the two axial chlorido ligands. Further hydrogen bonding among the cations and anions, more precisely between four aminium groups and the chlorido ligands of four adjacent tetrachloridocuprate(II anions, lead to a chain-type structure. Comparing the coordination chemistry of the title structure with an analogue cobalt(II compound only disclose differences in hydrogen bonding pattern resulting in an unusual chain propagation. Besides the crystal structure received spectroscopic data are in accordance with appropriate literature.

  4. New Anomaly of the Axial-Vector Current

    Institute of Scientific and Technical Information of China (English)

    HE Han-Xin

    2001-01-01

    By computing the axial-vector current operator equation, we find the anomalous axial-vector curl equation besides the well-known anomalous axial-vector divergence equation (the Adler-Bell-Jackiw anomaly) and discuss its implication.``

  5. Dynamic Behaviors of Axially Moving Viscoelastic Plate with Varying Thicknessn

    Institute of Scientific and Technical Information of China (English)

    ZHOU Yinfeng; WANG Zhongmin

    2009-01-01

    Structural components of varying thickness draw increasing attention these days due to economy and light-weight considerations. In view of the absence of research in vibration analysis of viscoelastic plate with varying thickness, this study devotes to investigate the dynamic behaviors of axially moving viscoelastic plate with varying thickness. Based on the thin plate theory and the two-dimensional viscoelastic differential constitutive relation, the differential equation of motion of the axially moving viscoelastic rectangular plate is derived, the plate constituted by Kelvin-Voigt model has linearly varying thickness in the y-direction. The dimensionless complex frequencies of axially moving viscoelastic plate with four edges simply supported are calculated by the differential quadrature method, curves of real parts and imaginary parts of the first three-order dimensionless complex frequencies versus dimensionless moving speed are obtained, the effects of the aspect ratio, thickness ratio, the dimensionless moving speed and delay time on the dynamic behaviors of the axially moving viscoelastic rectangular plate with varying thickness are analyzed. When other parameters keep constant, with the decrease of thickness ratio, the real parts of the first three-order natural frequencies decrease, and the critical divergence speeds of various modes decrease too, moreover, whether the delay time is large or small, the frequencies are all complex numbers.

  6. Effect of aluminum closed-cell foam filling on the quasi-static axial crush performance of glass fiber reinforced polyester composite and aluminum/composite hybrid tubes

    OpenAIRE

    Güden, Mustafa; YÜKSEL, Sinan; Taşdemirci, Alper; Tanoğlu, Metin

    2007-01-01

    The effect of Al closed-cell foam filling on the quasi-static crushing behavior of an E-glass woven fabric polyester composite tube and thin-walled Al/polyester composite hybrid tube was experimentally investigated. For comparison, empty Al, empty composite and empty hybrid tubes were also tested. Empty composite and empty hybrid tubes crushed predominantly in progressive crushing mode, without applying any triggering mechanism. Foam filling was found to be ineffective in increasing the crush...

  7. Measurement of axial injection displacement with trim coil current unbalance

    Science.gov (United States)

    Covo, Michel Kireeff

    2014-08-01

    The Dee probe used for measuring internal radial beam intensity shows large losses inside the radius of 20 cm of the 88 in. cyclotron. The current of the top and bottom innermost trim coil 1 is unbalanced to study effects of the axial injection displacement. A beam profile monitor images the ion beam bunches, turn by turn. The experimental bunch center of mass position is compared with calculations of the magnetic mirror effect displacement and shows good agreement.

  8. A Comparison of the Anorectic Effect and Safety of the Alpha2-Adrenoceptor Ligands Guanfacine and Yohimbine in Rats with Diet-Induced Obesity.

    Directory of Open Access Journals (Sweden)

    Magdalena Dudek

    Full Text Available The search for drugs with anorectic activity, acting within the adrenergic system has attracted the interest of researchers. Partial α2-adrenoceptor agonists might offer the potential for effective and safe treatment of obesity. We compared the effectiveness and safety of α2-adrenoceptor ligands in reducing body mass. We also analyzed if antagonist and partial agonists of α2-adrenoceptor--yohimbine and guanfacine--act similarly, and determined which course of action is connected with anorectic activity. We tested intrinsic activity and effect on the lipolysis of these compounds in cell cultures, evaluated their effect on meal size, body weight in Wistar rats with high-fat diet-induced obesity, and determined their effect on blood pressure, heart rate, lipid profile, spontaneous locomotor activity, core temperature and glucose, as well as glycerol and cortisol levels. Both guanfacine and yohimbine showed anorectic activity. Guanfacine was much more effective than yohimbine. Both significantly reduced the amount of intraperitoneal adipose tissue and had a beneficial effect on lipid profiles. Decreased response of α2A-adrenoceptors and partial stimulation of α2B-receptors seem to be responsible for the anorectic action of guanfacine. The stimulation of α1-adrenoceptors by guanfacine is responsible for cardiovascular side effects but may also be linked with improved anorexic effect. α1-adrenoceptor blockade is connected with the side effects of yohimbine, but it is also associated with the improvement of lipid profiles. Guanfacine has been approved by the Food and Drug Administration (FDA to treat hypertension and conduct disorder, but as it reduces body weight, it is worth examining its effectiveness and safety in models of obesity.

  9. Investigation of Unsteady Flow Field in a Low-Speed One and a Half Stage Axial Compressor. Part 2; Effects of Tip Gap Size On the Tip Clearance Flow Structure at Near Stall Operation

    Science.gov (United States)

    Hah, Chunill; Hathaway, Michael; Katz, Joseph

    2014-01-01

    The primary focus of this paper is to investigate the effect of rotor tip gap size on how the rotor unsteady tip clearance flow structure changes in a low speed one and half stage axial compressor at near stall operation (for example, where maximum pressure rise is obtained). A Large Eddy Simulation (LES) is applied to calculate the unsteady flow field at this flow condition with both a small and a large tip gaps. The numerically obtained flow fields at the small clearance matches fairly well with the available initial measurements obtained at the Johns Hopkins University with 3-D unsteady PIV in an index-matched test facility which renders the compressor blades and casing optically transparent. With this setup, the unsteady velocity field in the entire flow domain, including the flow inside the tip gap, can be measured. The numerical results are also compared with previously published measurements in a low speed single stage compressor (Maerz et al. [2002]). The current study shows that, with the smaller rotor tip gap, the tip clearance vortex moves to the leading edge plane at near stall operating condition, creating a nearly circumferentially aligned vortex that persists around the entire rotor. On the other hand, with a large tip gap, the clearance vortex stays inside the blade passage at near stall operation. With the large tip gap, flow instability and related large pressure fluctuation at the leading edge are observed in this one and a half stage compressor. Detailed examination of the unsteady flow structure in this compressor stage reveals that the flow instability is due to shed vortices near the leading edge, and not due to a three-dimensional separation vortex originating from the suction side of the blade, which is commonly referred to during a spike-type stall inception. The entire tip clearance flow is highly unsteady. Many vortex structures in the tip clearance flow, including the sheet vortex system near the casing, interact with each other. The

  10. Axial Thermal Rotation of Slender Rods

    Science.gov (United States)

    Li, Dichuan; Fakhri, Nikta; Pasquali, Matteo; Biswal, Sibani Lisa

    2011-05-01

    Axial rotational diffusion of rodlike polymers is important in processes such as microtubule filament sliding and flagella beating. By imaging the motion of small kinks along the backbone of chains of DNA-linked colloids, we produce a direct and systematic measurement of axial rotational diffusivity of rods both in bulk solution and near a wall. The measured diffusivities decrease linearly with the chain length, irrespective of the distance from a wall, in agreement with slender-body hydrodynamics theory. Moreover, the presence of small kinks does not affect the chain’s axial diffusivity. Our system and measurements provide insights into fundamental axial diffusion processes of slender objects, which encompass a wide range of entities including biological filaments and linear polymer chains.

  11. Axial force measurement for esophageal function testing

    DEFF Research Database (Denmark)

    Gravesen, Flemming Holbæk; Funch-Jensen, Peter; Gregersen, Hans;

    2009-01-01

    force (force in radial direction) whereas the bolus moves along the length of esophagus in a distal direction. Force measurements in the longitudinal (axial) direction provide a more direct measure of esophageal transport function. The technique used to record axial force has developed from external...... force transducers over in-vivo strain gauges of various sizes to electrical impedance based measurements. The amplitude and duration of the axial force has been shown to be as reliable as manometry. Normal, as well as abnormal, manometric recordings occur with normal bolus transit, which have been...... documented using imaging modalities such as radiography and scintigraphy. This inconsistency using manometry has also been documented by axial force recordings. This underlines the lack of information when diagnostics are based on manometry alone. Increasing the volume of a bag mounted on a probe...

  12. Tripodal phenylamine-based ligands and their CoII complexes.

    Science.gov (United States)

    Jones, Matthew B; MacBeth, Cora E

    2007-10-01

    The syntheses of two phenylamine-based ligand systems, N(o-PhNH(2))(3) and N(o-PhNHC(O)(i)Pr)(3), are reported. These ligands readily coordinate to Co(II) to form monomeric complexes. X-ray diffraction studies establish that the [N(o-PhNC(O)(i)Pr)(3)](3-) ligand stabilizes the Co(II) ion in a trigonal-monopyramidal coordination environment. The axial coordination site in this complex is accessible and, upon cyanide coordination, generates an electrochemically active species.

  13. Synthesis and characterization of an iron complex bearing a cyclic tetra-N-heterocyclic carbene ligand: An artifical heme analogue?

    KAUST Repository

    Anneser, Markus R.

    2015-04-20

    An iron(II) complex with a cyclic tetradentate ligand containing four N-heterocyclic carbenes was synthesized and characterized by means of NMR and IR spectroscopies, as well as by single-crystal X-ray structure analysis. The iron center exhibits an octahedral coordination geometry with two acetonitrile ligands in axial positions, showing structural analogies with porphyrine-ligated iron complexes. The acetonitrile ligands can readily be substituted by other ligands, for instance, dimethyl sulfoxide, carbon monoxide, and nitric oxide. Cyclic voltammetry was used to examine the electronic properties of the synthesized compounds. © 2015 American Chemical Society.

  14. Axial blanket fuel design and demonstration. First semi-annual progress report, January-September 1980

    International Nuclear Information System (INIS)

    The axial blanket fuel design in this program, which is retrofittable in operating pressurized water reactors, involves replacing the top and bottom of the enriched fuel column with low-enriched (less than or equal to 1.0 wt % 235U) fertile uranium. This repositioning of the fissile inventory in the fuel rod leads to decreased axial leakage and increased discharge burnups in the enriched fuel. Various axial blanket fuel designs, with blanket thicknesses from 0 to 10 inches and blanket enrichments from 0.2 to 1.0 wt % 235U, were investigated to determine the relationship between uranium utilization and power peaking. Analyses were preformed to assess the nuclear, mechanical, and thermal-hydraulic effects arising from the use of axial blankets. Four axial blanket lead test assemblies are being fabricated for scheduled irradiation in cycle 5 of Sacramento Municipal Utility District's Rancho Seco pressurized water reactor. Analyses to support licensing cycle 5 are in progress

  15. Metal, bond energy, and ancillary ligand effects on actinide-carbon σ-bond hydrogenolysis. A kinetic and mechanistic study

    International Nuclear Information System (INIS)

    A kineticmechanistic study of actinide hydrocarbyl ligand hydrogenolysis (An-R + H2 → An-H + RH) is reported. For the complex Cp'2TH(CH2-t-Bu)(O-t-Bu)(Cp' = eta5-Me5C5), the rate law is first-order in organoactinide and first-order in H2, with k/sub H2/k/sub D2/ = 2.5 (4) and k/sub THF/k/sub toluene/ = 2.9 (4). For a series of complexes, hydrogenolysis rates span a range of ca. 105 with Cp'2ThCH2C(CH3)2CH2 ≅ Cp'2U(CH2-t-Bu) (too rapid to measure accurately) > Cp'2Th(CH2-t-Bu)[OCH(t-Bu)2] = Cp'2Th(CH2-t-Bu)(O-t-Bu) > Cp'2Th(CH2-t-Bu)(Cl) > Me2Si(Me4C5)2Th(n-Bu)2 > Cp'2Th(n-Bu)2 ≅ Cp'2ThMe2 > Cp'2Th(Me)(O3SCF3) > Cp'2Th(n-Bu)[OCG(t-Bu)2] ≅ Cp'2Th(Me)[OSiMe2(t-Bu)] > Cp'2ZrMe2 = Cp'2Th(rho-C6H4NMe2)(O-tu-Bu) > Cp'2Th(Ph)(O-t-Bu) > Cp'2U(Me)[OCH(t-Bu)2] > Cp'2Th(Me)[OCH(t-Bu)2]. In the majority of cases, the rate law is cleanly first-order in organoactinide over 3 or more half-lives. However, for Cp'2ThMe2 → (Cp'2ThH2)2, an intermediate is observe by NMR that is probably [Cp'2Th(Me)(μ-H)]2. For Cp'2Th(Me)(O3SCF3), a follow-up reaction, which consumes Cp'2TH(H)(O3SCF3) is detected. Variable-temperature kinetic studies yield ΔH** = 3.7 (2) kcalmol and ΔS double dagger = -50.8 (7) eu for Cp'2Th(CH2-t-Bu)(O-t-Bu) and ΔH double dagger = 9 (2) kcalmol and ΔS double dagger = -45 (5) eu for Cp'2U(Me)[OCH(O-t-Bu)2

  16. Investigation of Valve Plate in Water Hydraulic Axial Piston Motor

    Institute of Scientific and Technical Information of China (English)

    聂松林; 李壮云; 等

    2002-01-01

    This paper has introduced the developments of water hydraulic axial piston equipments.According to the effects of physicochemical properties of water on water hydraulic components,a novel valve plate for water hydraulic axial motor has been put forward,whose moment exerted by the fluid field between valve plate and bearing plate is balanced entirely.The material screening experiment of valve plate is done on the test rig.Through numerical simulation the effects of some geometry parameters on the performance of water hydraulic motor have been studied.The silencing grooves on the valve plate in water hydraulic motor can reduce the pressure shock and the occurrence of cavitation effectively.It is evident that the appropriate structure should change the wear status between matching paris and reduces the wear and specific pressure of the matching pairs.The specimen with the new type valve plate is used in a tool system.

  17. Axial compression physical testing of traditional and bird beak SHS T-joints

    Institute of Scientific and Technical Information of China (English)

    陈誉; 王江

    2015-01-01

    The static tests of nine traditional and bird beak square hollow structure (SHS) T-joints with differentβ values and connection types under axial compression at brace end were carried out. Experimental test schemes, failure modes of specimens, jack load−vertical displacement curves, jack load−deformation of chord and strain intensity distribution curves of joints were presented. The effects ofβ and connection types on axial compression property of joints were studied. The results show that the ultimate axial compression capacity of common bird beak SHS T-joints and diamond bird beak SHS T-joints is larger than that of traditional SHS T-joint specimens with big values ofβ. The ultimate axial compression capacity of diamond bird beak SHS T-joints is larger than that of common bird beak SHS T-joints. Asβ increases, the increase of the ultimate axial compression capacity of diamond bird beak SHS T-joints over that of common bird beak joints grows. The ultimate axial compression capacity and the initial axial stiffness of all kinds of joints increase asβincreases, and the initial axial stiffness of the diamond bird beak SHS T-joints is the largest. The ductilities of common bird beak and diamond bird beak SHS T-joints increase asβ increases, but the ductility of the traditional SHS T-joints decreases asβ increases.

  18. Nonperturbative features of the axial current

    CERN Document Server

    Kopeliovich, B Z; Siddikov, M

    2013-01-01

    In this paper we study the nonperturbative structure of the axial current and evaluate the two-point distribution amplitudes $\\int d\\xi\\, e^{-iq...\\xi}$ in the framework of the instanton vacuum model in the leading order in $\\mathcal{O}(N_{c})$. We perform a direct numerical test of the relations between the axial current and the pion distribution amplitudes, imposed by PCAC, and found excellent agreement.

  19. Nonperturbative Aspects of Axial Vector Vertex

    Institute of Scientific and Technical Information of China (English)

    ZONG Hong-Shi; CHEN Xiang-Song; WANG Fan; CHANG Chao-Hsi; ZHAO En-Guang

    2002-01-01

    It is shown how the axial vector current of current quarks is related to that of constituent quarks within the framework of the global color symmetry model.Gluon dressing of the axial vector vertex and the quark self-energy functions are described by the inhomogeneous Bethe-Salpeter equation in the ladder approximation and the Schwinger Dyson equation in the rainbow approximation,respectively.

  20. Axial Vircator for Electronic Warfare Applications

    OpenAIRE

    L. Drazan; R. Vrana

    2009-01-01

    This paper deals with a high power microwave generator with virtual cathode – vircator in axial release for electronic warfare applications. The classification of directed energy weapons microwave (DEWM) is introduced together with basic block diagrams of a particular class of DEWM. In the paper, methods for designing vircator pulsed power supply, axial vircator structure, measurement methods and experimental results are presented. The vircator in electromagnetic ammunition is powered b...

  1. Molecular and electronic structure of chromium(V) nitrido complexes with azide and isothiocyanate ligands

    DEFF Research Database (Denmark)

    Bendix, Jesper; Birk, Torben; Weyhermüller, Thomas

    2005-01-01

    .223 A between the axial and equatorial ligators from the phenanthroline ligand. The absorption band with lowest energy in these pseudo-linear complexes is assigned as the electric dipole forbidden transition d(xy) --> d(x-y) based on intensities and its variation with the nature of the equatorial ligators...

  2. An Unbroken Axial Vector Current Conservation Law

    CERN Document Server

    Sharafiddinov, Rasulkhozha S

    2015-01-01

    The mass, energy and momentum of the neutrino of a true flavor have an axial-vector nature. As a consequence, the left-handed truly neutral neutrino in an axial-vector field of emission can be converted into a right-handed one and vice versa. This predicts the unidenticality of masses, energies and momenta of neutrinos of the different components. Recognizing such a difference in masses, energies, momenta and accepting that the left-handed axial-vector neutrino and the right-handed antineutrino of true neutrality refer to long-lived C-odd leptons, and the right-handed truly neutral neutrino and the left-handed axial-vector antineutrino are of short-lived fermions of C-oddity, we would write a new CP-even Dirac equation taking into account the flavor symmetrical axial-vector mass, energy and momentum matrices. Their presence explains the spontaneous mirror symmetry violation, confirming that an axial-vector current conservation law has never violated. They reflect the availability of a mirror Minkowski space i...

  3. An Assessment of Cumulative Axial and Torsional Fatigue in a Cobalt-Base Superalloy

    Science.gov (United States)

    Kalluri, Sreeramesh; Bonacuse, Peter J.

    2010-01-01

    Cumulative fatigue under axial and torsional loading conditions can include both load-order (higMow and low/high) as well as load-type sequence (axial/torsional and torsional/axial) effects. Previously reported experimental studies on a cobalt-base superalloy, Haynes 188 at 538 C, addressed these effects. These studies characterized the cumulative axial and torsional fatigue behavior under high amplitude followed by low amplitude (Kalluri, S. and Bonacuse, P. J., "Cumulative Axial and Torsional Fatigue: An Investigation of Load-Type Sequance Effects," in Multiaxial Fatigue and Deformation: Testing and Prediction, ASTM STP 1387, S. Kalluri, and P. J. Bonacuse, Eds., American Society for Testing and Materials, West Conshohocken, PA, 2000, pp. 281-301) and low amplitude followed by high amplitude (Bonacuse, P. and Kalluri, S. "Sequenced Axial and Torsional Cumulative Fatigue: Low Amplitude Followed by High Amplitude Loading," Biaxial/Multiaxial Fatigue and Fracture, ESIS Publication 31, A. Carpinteri, M. De Freitas, and A. Spagnoli, Eds., Elsevier, New York, 2003, pp. 165-182) conditions. In both studies, experiments with the following four load-type sequences were performed: (a) axial/axial, (b) torsional/torsional, (c) axial/torsional, and (d) torsional/axial. In this paper, the cumulative axial and torsional fatigue data generated in the two previous studies are combined to generate a comprehensive cumulative fatigue database on both the load-order and load-type sequence effects. This comprehensive database is used to examine applicability of the Palmgren-langer-Miner linear damage rule and a nonlinear damage curve approach for Haynes 188 subjected to the load-order and load-type sequencing described above. Summations of life fractions from the experiments are compared to the predictions from both the linear and nonlinear cumulative fatigue damage approaches. The significance of load-order versus load-type sequence effects for axial and torsional loading conditions

  4. Effects of anterior fusion cage fixation on cervical curvature, stability and axial symptoms%增加前路cage融合对颈椎曲度、稳定性及轴性症状的影响

    Institute of Scientific and Technical Information of China (English)

    李宽宽; 夏磊; 桑亮

    2014-01-01

    , stability and axial symptoms after treatment. METHODS:Clinical data of 50 patients, who received surgical treatment for cervical spondylosis, were retrospectively analyzed. 22 cases underwent I-stage spinal decompression by the combination of anterior and posterior approaches (anterior fusion cage+steel plate fixation) (combination group). 28 cases underwent cervical posterior single-door laminoplasty (posterior windowing rivet fixation) (posterior approach group). They were fol owed up for 6 to 24 months. The recovery of neurological function, incidence of axial symptoms, cervical curvature index, and slipping degree of affected intervertebral segments were analyzed statistical y. RESULTS AND CONCLUSION:The neurological functions were greatly improved according to Japanese Orthopaedic Association in both groups. Incidence of axial symptoms was relatively low in the combination group. Cervical curvature index was obviously improved in the combination group compared with the posterior approach group. The slipping degree of affected intervertebral segments was relatively greater in the posterior approach group than that in the combination group. Results suggested that fusion cage, anterior steel plate and posterior rivet for spinal decompression in I-stage combination of anterior and posterior approaches can effectively maintain cervical physiological curvature and the balance of sagittal level, reduce incidence of axial symptoms, and play a key effect on keeping posttreatment long-period cervical stability.

  5. Hydrogen bonding to the cysteine ligand of superoxide reductase: acid-base control of the reaction intermediates.

    Science.gov (United States)

    Tremey, Emilie; Bonnot, Florence; Moreau, Yohann; Berthomieu, Catherine; Desbois, Alain; Favaudon, Vincent; Blondin, Geneviève; Houée-Levin, Chantal; Nivière, Vincent

    2013-10-01

    Superoxide reductase (SOR) is a non-heme iron metalloenzyme that detoxifies superoxide radical in microorganisms. Its active site consists of an unusual non-heme Fe(2+) center in a [His4Cys1] square pyramidal pentacoordination, with the axial cysteine ligand proposed to be an essential feature in catalysis. Two NH peptide groups from isoleucine 118 and histidine 119 establish hydrogen bonds involving the sulfur ligand (Desulfoarculus baarsii SOR numbering). To investigate the catalytic role of these hydrogen bonds, the isoleucine 118 residue of the SOR from Desulfoarculus baarsii was mutated into alanine, aspartate, or serine residues. Resonance Raman spectroscopy showed that the mutations specifically induced an increase of the strength of the Fe(3+)-S(Cys) and S-Cβ(Cys) bonds as well as a change in conformation of the cysteinyl side chain, which was associated with the alteration of the NH hydrogen bonding involving the sulfur ligand. The effects of the isoleucine mutations on the reactivity of SOR with O2 (•-) were investigated by pulse radiolysis. These studies showed that the mutations induced a specific increase of the pK a of the first reaction intermediate, recently proposed to be an Fe(2+)-O2 (•-) species. These data were supported by density functional theory calculations conducted on three models of the Fe(2+)-O2 (•-) intermediate, with one, two, or no hydrogen bonds involving the sulfur ligand. Our results demonstrated that the hydrogen bonds between the NH (peptide) and the cysteine ligand tightly control the rate of protonation of the Fe(2+)-O2 (•-) reaction intermediate to form an Fe(3+)-OOH species. PMID:23917995

  6. Dynamic Assemblies and Photophysical Changes of Zinc Porphyrin Dimer Regulated by N-Containing Ligands

    Institute of Scientific and Technical Information of China (English)

    ZHOU Zai-Chun; HE Lin; ZHU Yi-Zhou; ZHENG Jian-Yu

    2007-01-01

    Zinc porphyrin dimer (1) has been designed and synthesized as a novel host of N-containing ligands. The assembly behavior and photophysical changes of its host-guest complexes were evaluated by 1H NMR, fluorescence,and UV-visible titrations, and the processes reveal that the host-guest assembly first creates a stable sandwich complex, then an axial coordination equilibrium appears between the sandwich complex and free ligand. The changes of absorption spectra of the assembly processes rely on the stabilities of the complexes, and fluorescence quenching depends on the axial coordination equilibrium, which indicates that the axial ligation/de-ligation dynamics is indeed a pathway from the excited state to the ground state for metalloporphyrin complexes.

  7. Axial segregation of horizontally vibrated binary granular mixtures in an offset-Christmas tree channel

    Science.gov (United States)

    Bhateja, Ashish; Sharma, Ishan; Singh, Jayant K.

    2013-06-01

    We investigate segregation in a horizontally vibrated binary granular mixture in a closed offset-Christmas tree channel. The segregation phenomenon occurs in two steps: vertical sorting followed by axial segregation. In the first step, sorting occurs via Brazil-nut effect or reverse Brazil-nut effect depending on the particles' size and density ratios. The two layers thus formed then separate axially towards opposite-ends of the channel with the top layer always moving towards root of the Christmas tree. We discuss the segregation mechanism responsible for axial segregation.

  8. Axial Liquid Dispersion in Gas-Liquid-Solid Circulating Fluidized Bed

    Institute of Scientific and Technical Information of China (English)

    M.Vatanakul; 孙国刚; 郑莹; M.Couturier

    2005-01-01

    The effects of liquid viscosities, solid circulating rates, liquid and gas velocities and phase holdups on the axial dispersion coefficient, Dax, were investigated in a gas-liquid-solid circulating fluidized bed (GLSCFB).Liquid viscosity promotes the axial liquid backmixing when solid particles and gas bubbles are present. Increases in gas velocities and solid circulating rates lead to higher Dax. The effects of liquid velocity on Dax are associated with liquid viscosity. Compared with conventional expanded beds, the GLSCFBs hold less axial liquid dispersion,approaching ideal plug-flow reactors.

  9. Effect of Common Buffers and Heterocyclic Ligands on the Binding of Cu(II at the Multimetal Binding Site in Human Serum Albumin

    Directory of Open Access Journals (Sweden)

    Magdalena Sokołowska

    2010-01-01

    Full Text Available Visible-range circular dichroism titrations were used to study Cu(II binding properties of Multimetal Binding Site (MBS of Human Serum Albumin (HSA. The formation of ternary MBS-Cu(II-Buffer complexes at pH 7.4 was positively verified for sodium phosphate, Tris, and Hepes, the three most common biochemical buffers. The phosphate > Hepes > Tris order of affinities, together with strong spectral changes induced specifically by Tris, indicates the presence of both Buffer-Cu(II and Buffer-HSA interactions. All complexes are strong enough to yield a nearly 100% ternary complex formation in 0.5 mM HSA dissolved in 100 mM solutions of respective buffers. The effects of warfarin and ibuprofen, specific ligands of hydrophobic pockets I and II in HSA on the Cu(II binding to MBS were also investigated. The effects of ibuprofen were negligible, but warfarin diminished the MBS affinity for Cu(II by a factor of 20, as a result of indirect conformational effects. These results indicate that metal binding properties of MBS can be modulated directly and indirectly by small molecules.

  10. Axial design of nuclear fuel using path relinking; Diseno axial de combustible nuclear utilizando path relinking

    Energy Technology Data Exchange (ETDEWEB)

    Castillo, A.; Torres, M.; Ortiz, J. J.; Perusquia, R.; Hernandez, J. L.; Montes, J. L. [ININ, 52750 La Marquesa, Estado de Mexico (Mexico)]. e-mail: jacm@nuclear.inin.mx

    2008-07-01

    In the present work the preliminary results were obtained with the zoctli system whose purpose is the axial design of assembly of nuclear fuel under certain considerations. For the mentioned design well-know cells were already used and that they have been proven in diverse cycles of operation in the nuclear power plant of Laguna Verde. The design contemplates fuels assemblies of 10x10 and with 2 water channels. The assembly was distributed in 6 axial zones according to its structure. In order to take to end the optimization is was used the well-known technique like Path relinking and to find the group of previous solutions required by this technique uses the technical Taboo search. In order to work with Path relinking, 5 trajectories was taken in to account from a set of 5 previous solutions generated with theTaboo search, the update of the group of solutions is carried out in dynamic form. In the case of the Taboo search it was used a list of variable size, it was implement an aspiration approach, it was used the vector of frequencies and due to the cost of the evaluation of the objective function, only it was review 5% of the vicinity. For the objective function was considered the limit thermal, the axial profile of power, the effective multiplication factor and the margin of having turned off in cold. In order to prove the design system, it was used a balance cycle with a value of reference of 0.9928 for the effective multiplication factor that is equivalent to a produced energy of 10896 MWd/TU at the end of operation to full power. The designed assemblies were placed both in one of lots different from fresh assemblies on which it counts the referred cycle. At the end one a comparison with the results obtained with other techniques and under similar conditions is made. The results obtained until the moment show an appropriate performance of the system. It is possible to indicate that a small inconvenient is the amount of consumed resources of calculation during

  11. Effects of non-uniform suction flow on performance and pressure fluctuation in axial-flow pumps%入口非均匀流对轴流泵性能和压力脉动的影响

    Institute of Scientific and Technical Information of China (English)

    施卫东; 张光建; 张德胜; 吴苏青; 徐焰栋

    2014-01-01

    为研究入流条件对轴流泵的影响,建立了2种不同类型的非均匀速度入口分布,分别与均匀入流进行比较,得到非均匀入口边界条件对轴流泵影响的数值计算结果.将均匀入流下的数值模拟结果与试验值进行对比,验证了数值模型的可信性.在0.7Q~1.2Q工况范围内,对轴流泵的扬程、效率和径向力等曲线进行了对比分析,得出受入口速度非均匀性影响、轴流泵性能和径向载荷的变化结果.最后,在定常模拟的基础上,对设计工况下叶轮入口、叶轮出口和导叶出口处的压力脉动进行了监测,得到了2种非均匀入流条件对轴流泵3个典型位置处压力脉动的影响情况.结果表明,通过控制进口入流情况,可以使文中所研究的轴流泵的水动力性能好于轴向均匀入流时的水动力性能.%To study the effect of inflow conditions on an axial flow pump,two different types of non-u-niform inlet velocity distributions were established.By comparing with uniform inflow conditions,the effects of the non-uniform inflow conditions on pump performance,radial forces and pressure fluctua-tions were achieved by numerical simulations.Comparison of numerical simulation results and experi-mental values under uniform inflow verifies the accuracy of the numerical model.A comparative analy-sis of the effects on pump head,efficiency and radial force curves was performed under 0.7Q-1.2Q conditions.The variation of the axial flow pump performance and radial loads with the non-uniformity of the inlet velocity was obtained.Finally,based on the unsteady simulation,pressure fluctuations at impeller inlet,impeller outlet and guide vane exit at design condition were monitored,and the effects of two non-uniform inflows on pressure pulsations at three typical positions were achieved.The results show that by controlling the inflow situation,the hydrodynamic performance with non-uniform inflow is better

  12. Crushing modes of aluminium tubes under axial compression

    OpenAIRE

    Pled, Florent; Yan, Wenyi; Wen, Cui'e

    2014-01-01

    6 pages International audience A numerical study of the crushing of circular aluminium tubes with and without aluminium foam fillers has been carried out to investigate their buckling behaviours under axial compression. A crushing mode classification chart has been established for empty tubes. The influence of boundary conditions on crushing mode has also been investigated. The effect of foam filler on the crushing mode of tubes filled with foam was then examined. The predicted results ...

  13. Effect of ligand structure of stationary phase of high per-formance hydrophobic interaction chromatography on re-naturation efficiency of GuHCl-denatured α-chymotrypsin

    Institute of Scientific and Technical Information of China (English)

    SHEN Yehua; WANG Haibo; BAI Quan; GENG Xindu

    2005-01-01

    The renaturation of the denatured α-chymotrypsin (α-Chy) with 1.7 mol · L-1 guanidine hydrochloride (GuHCI) by three kinds of stationary phase of high performance hydrophobic interaction chromatography (STHIC) with a comparable hydrophobicity but different ligand structures was investigated. The obtained result indicates that the ligand structures of the three STHIC contribute to the renaturation efficiency of α-Chy in the order of the end ligands PEG-600< phenyl group < tetrahydrofurfuryl alcohol (THFA).

  14. Multifaceted effects of synthetic TLR2 ligand and Legionella pneumophilia on Treg-mediated suppression of T cell activation

    NARCIS (Netherlands)

    Maren, W.W.C. van; Nierkens, S.; Toonen, L.W.J.; Bolscher, J.M.; Sutmuller, R.P.M.; Adema, G.J.

    2011-01-01

    BACKGROUND: Regulatory T cells (Treg) play a crucial role in maintaining immune homeostasis and self-tolerance. The immune suppressive effects of Tregs should however be limited in case effective immunity is required against pathogens or cancer cells. We previously found that the Toll-like receptor

  15. AMPA receptor ligands

    DEFF Research Database (Denmark)

    Strømgaard, Kristian; Mellor, Ian

    2004-01-01

    polyamines are known to modulate the function of these receptors in vivo. In this study, recent developments in the medicinal chemistry of polyamine-based ligands are given, particularly focusing on the use of solid-phase synthesis (SPS) as a tool for the facile generation of libraries of polyamine toxin...

  16. The next chapter in MOF pillaring strategies: Trigonal heterofunctional ligands to access targeted high-connected three dimensional nets, isoreticular platforms

    KAUST Repository

    Eubank, Jarrod F.

    2011-11-09

    A new pillaring strategy, based on a ligand-to-axial approach that combines the two previous common techniques, axial-to-axial and ligand-to-ligand, and permits design, access, and construction of higher dimensional MOFs, is introduced and validated. Trigonal heterofunctional ligands, in this case isophthalic acid cores functionalized at the 5-position with N-donor (e.g., pyridyl- or triazolyl-type) moieties, are designed and utilized to pillar pretargeted two-dimensional layers (supermolecular building layers, SBLs). These SBLs, based on edge transitive Kagomé and square lattices, are cross-linked into predicted three-dimensional MOFs with tunable large cavities, resulting in isoreticular platforms. © 2011 American Chemical Society.

  17. Effect of Linear Friction Welding Parameters on Welded Joint Axial Shortening Quantity of Dissimilar Titanium Alloy%异种钛合金线性摩擦焊接工艺参数对接头轴向缩短量的影响

    Institute of Scientific and Technical Information of China (English)

    钟德超; 张田仓; 李海东; 傅莉

    2013-01-01

    TC11 and TC17 dissimilar titanium alloy was connected through linear friction welding. The effects of parameters of linear friction welding on the welding joint axial shortening quantity were studied. The result indicate that the axial shortening quantity presents index with vibration frequency and quadratic polynomial with friction pressure, respectively. The axial shortening change rate of TC11 has less influence with vibration frequency, compared with TC17. In addition, the axial shortening changing rate of TC11 has more influence with friction pressure, compared with TC17. Under the per-vibration frequency, the axial shortening changing rate of TC11 and TC17 is 0.36 and 0.12, respectively. Moreover, under the unit friction pressure, the axial shortening changing rate of TC11 and TC17 is 0.05 and 0.03, respectively. The axial shortening quantity of TC11 is much more than TC17.%采用线性摩擦焊接(LFW)方法实现了TC11和TC17异种钛合金的连接,探讨了LFW工艺参数对异种钛合金焊接接头轴向缩短量的影响.结果表明,异种钛合金LFW接头轴向缩短量与振动频率呈近似指数关系,与摩擦压力呈近似二次多项式关系.振动频率对LFW接头TC11侧轴向缩短量变化速率的影响较TC17侧小;而摩擦压力对LFW接头TC11侧轴向缩短量变化速率的影响较TC17侧要大.单位振动频率轴向缩短量变化率TC11侧为0.36mm/Hz,TC17侧为0.12 mm/Hz;单位摩擦压力轴向缩短量变化率TC11侧为0.05 mm/MPa,TC17侧为0.03 mm/MPa.LFW接头TC11侧轴向缩短量较TC17侧要大.

  18. Optimization of residual heat removal pump axial thrust and axial bearing

    Energy Technology Data Exchange (ETDEWEB)

    Schubert, F.

    1996-12-01

    The residual heat removal (RHR) pumps of German 1300 megawatt pressurized-water reactor (PWR) power plants are of the single stage end suction type with volute casing or with diffuser and forged circular casing. Due to the service conditions the pumps have to cover the full capacity range as well as a big variation in suction static pressure. This results in a big difference in the axial thrust that has to be borne by the axial bearing. Because these pumps are designed to operate without auxiliary systems (things that do not exist can not fail), they are equipped with antifriction bearings and sump oil lubrication. To minimize the heat production within the bearing casing, a number of PWR plants have pumps with combined axial/radial bearings of the ball type. Due to the fact that the maximum axial thrust caused by static pressure and hydrodynamic forces on the impeller is too big to be borne by that type of axial bearing, the impellers were designed to produce a hydrodynamic axial force that counteracts the static axial force. Thus, the resulting axial thrust may change direction when the static pressure varies.

  19. Polarization converters based on axially symmetric twisted nematic liquid crystal.

    Science.gov (United States)

    Ko, Shih-Wei; Ting, Chi-Lun; Fuh, Andy Y-G; Lin, Tsung-Hsien

    2010-02-15

    An axially symmetric twisted nematic liquid crystal (ASTNLC) device, based on axially symmetric photoalignment, was demonstrated. Such an ASTNLC device can convert axial (azimuthal) to azimuthal (axial) polarization. The optical properties of the ASTNLC device are analyzed and found to agree with simulation results. The ASTNLC device with a specific device can be adopted as an arbitrary axial symmetric polarization converter or waveplate for axially, azimuthally or vertically polarized light. A design for converting linear polarized light to axially symmetric circular polarized light is also demonstrated. PMID:20389369

  20. Therapeutic effect of an altered peptide ligand derived from heat-shock protein 60 by suppressing of inflammatory cytokines secretion in two animal models of rheumatoid arthritis.

    Science.gov (United States)

    Lorenzo, N; Barberá, A; Domínguez, M C; Torres, A M; Hernandez, M V; Hernandez, I; Gil, R; Ancizar, J; Garay, H; Reyes, O; Altruda, F; Silengo, L; Padrón, G

    2012-09-01

    Rheumatoid arthritis is a systemic autoimmune disease mediated by T cells. Productive engagement of T cell receptors by major histocompatibility complex-peptide leads to proliferation, differentiation and the definition of effector functions. Altered peptide ligands (APL) generated by amino acid substitutions in the antigenic peptide have diverse effects on T cell response. We predicted a novel T cell epitope from human heat-shock protein 60, an autoantigen involved in the pathogenesis of rheumatoid arthritis. Three APLs were designed from this epitope and it was demonstrated that these peptides induce the activation of T cells through their ability to modify cell cycle phase's distribution of CD4+T cells from RA patients. Also, IL-17, TNF-α and IL-10 levels were determined in PBMC from these patients. Unlike the wild-type peptide and the other two APLs, APL2 increased the IL-10 level and suppressed IL-17 secretion in these assays. Therapeutic effect of this APL in adjuvant arthritis (AA) and collagen-induced arthritis (CIA) models was also evaluated. Clinical score, histopathology, inflammatory and regulatory cytokine concentration were monitored in the animals. APL2 efficiently inhibited the progression of AA and CIA with a significant reduction of the clinical and histopathologic score. Therapeutic effect of APL2 on CIA was similar to that obtained with MTX; the standard treatment for RA. This effect was associated with a decrease of TNF-α and IL-17 levels. These results suggest that the therapeutic effect of APL2 is mediated in part by down-regulation of inflammatory cytokines and support the potential use of APL2 as a therapeutic drug in RA patients. PMID:22686732