BWR AXIAL PROFILE

International Nuclear Information System (INIS)

Huffer, J.

2004-01-01

The purpose of this calculation is to develop axial profiles for estimating the axial variation in burnup of a boiling water reactor (BWR) assembly spent nuclear fuel (SNF) given the average burnup of an assembly. A discharged fuel assembly typically exhibits higher burnup in the center and lower burnup at the ends of the assembly. Criticality safety analyses taking credit for SNF burnup must account for axially varying burnup relative to calculations based on uniformly distributed assembly average burnup due to the under-burned tips. Thus, accounting for axially varying burnup in criticality analyses is also referred to as accounting for the ''end effect'' reactivity. The magnitude of the reactivity change due to ''end effect'' is dependent on the initial assembly enrichment, the assembly average burnup, and the particular axial profile characterizing the burnup distribution. The set of bounding axial profiles should incorporate multiple BWR core designs and provide statistical confidence (95 percent confidence that 95 percent of the population is bound by the profile) that end nodes are conservatively represented. The profiles should also conserve the overall burnup of the fuel assembly. More background on BWR axial profiles is provided in Attachment I

Water oxidation catalyzed by mononuclear ruthenium complexes with a 2,2'-bipyridine-6,6'-dicarboxylate (bda) ligand: how ligand environment influences the catalytic behavior.

Science.gov (United States)

Staehle, Robert; Tong, Lianpeng; Wang, Lei; Duan, Lele; Fischer, Andreas; Ahlquist, Mårten S G; Sun, Licheng; Rau, Sven

2014-02-03

A new water oxidation catalyst [Ru(III)(bda)(mmi)(OH2)](CF3SO3) (2, H2bda = 2,2'-bipyridine-6,6'-dicarboxylic acid; mmi = 1,3-dimethylimidazolium-2-ylidene) containing an axial N-heterocyclic carbene ligand and one aqua ligand was synthesized and fully characterized. The kinetics of catalytic water oxidation by 2 were measured using stopped-flow technique, and key intermediates in the catalytic cycle were probed by density functional theory calculations. While analogous Ru-bda water oxidation catalysts [Ru(bda)L2] (L = pyridyl ligands) are supposed to catalyze water oxidation through a bimolecular coupling pathway, our study points out that 2, surprisingly, undergoes a single-site water nucleophilic attack (acid-base) pathway. The diversion of catalytic mechanisms is mainly ascribed to the different ligand environments, from nonaqua ligands to an aqua ligand. Findings in this work provide some critical proof for our previous hypothesis about how alternation of ancillary ligands of water oxidation catalysts influences their catalytic efficiency.

Syn-anti conformational switching in an ethane-bridged Co(II)bisporphyrin induced by external stimuli: effects of inter-macrocyclic interactions, axial ligation and chemical and electrochemical oxidations.

Science.gov (United States)

Dey, Soumyajit; Rath, Sankar Prasad

2014-02-07

The syn-anti conformational switching has been demonstrated in the ethane-bridged dicobalt(II)bisporphyrin which is present in the syn-form only. The addition of either perylene or axial ligands to Co(II)(bisporphyrin) completely transforms the syn form into the anti because of strong π-π interaction and axial coordination, respectively. The complex undergoes four 1e-oxidations in CH2Cl2 which are indicative of strong through space interactions between the two cofacial Co-porphyrins at 295 K. The first oxidation is a metal centered one and occurs at a potential much lower than that of the monomeric analog. However, the second oxidation, which is again metal centered, was at a significantly higher potential. The large difference between the first two oxidations, as observed here, is due to much stronger inter-porphyrin interactions. The step-wise oxidations have been performed both chemically and electro-chemically while the progress of the reactions was monitored by UV-visible and (1)H NMR spectroscopy. After 1e-oxidation, a very broad (1)H NMR signal results with increased difference between two meso resonances, which indicates that the two macrocycles are in the syn-form with lesser interplanar separation as also observed by DFT. However, 2e-oxidation results in the stabilization of the anti form. The addition of axial ligands to Co(II)(bisporphyrin) also completely transforms the syn form into the anti form. While additions of THF and I2/I(-) both result in the formation of five-coordinate complexes, Co(II) is oxidized to Co(III) in the case of the latter. However, additions of 1-methylimidazole, pyridine and pyrazine as axial ligands result in the formation of a six-coordinate complex in which Co(II) is spontaneously oxidized to Co(III) in air.

Spectroscopic and computational studies of cobalamin species with variable lower axial ligation: implications for the mechanism of Co-C bond activation by class I cobalamin-dependent isomerases.

Science.gov (United States)

Conrad, Karen S; Jordan, Christopher D; Brown, Kenneth L; Brunold, Thomas C

2015-04-20

5'-deoxyadenosylcobalamin (coenzyme B12, AdoCbl) serves as the cofactor for several enzymes that play important roles in fermentation and catabolism. All of these enzymes initiate catalysis by promoting homolytic cleavage of the cofactor's Co-C bond in response to substrate binding to their active sites. Despite considerable research efforts, the role of the lower axial ligand in facilitating Co-C bond homolysis remains incompletely understood. In the present study, we characterized several derivatives of AdoCbl and its one-electron reduced form, Co(II)Cbl, by using electronic absorption and magnetic circular dichroism spectroscopies. To complement our experimental data, we performed computations on these species, as well as additional Co(II)Cbl analogues. The geometries of all species investigated were optimized using a quantum mechanics/molecular mechanics method, and the optimized geometries were used to compute absorption spectra with time-dependent density functional theory. Collectively, our results indicate that a reduction in the basicity of the lower axial ligand causes changes to the cofactor's electronic structure in the Co(II) state that replicate the effects seen upon binding of Co(II)Cbl to Class I isomerases, which replace the lower axial dimethylbenzimidazole ligand of AdoCbl with a protein-derived histidine (His) residue. Such a reduction of the basicity of the His ligand in the enzyme active site may be achieved through proton uptake by the catalytic triad of conserved residues, DXHXGXK, during Co-C bond homolysis.

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

Thermodynamics of axial substitution and kinetics of reactions with amino acids for the paddlewheel complex tetrakis(acetato)chloridodiruthenium(II,III).

Science.gov (United States)

Santos, Rodrigo L S R; van Eldik, Rudi; de Oliveira Silva, Denise

2012-06-18

The known paddlewheel, tetrakis(acetato)chloridodiruthenium(II,III), offers a versatile synthetic route to a novel class of antitumor diruthenium(II,III) metallo drugs, where the equatorial ligands are nonsteroidal anti-inflammatory carboxylates. This complex was studied here as a soluble starting prototype model for antitumor analogues to elucidate the reactivity of the [Ru(2)(CH(3)COO)(4)](+) framework. Thermodynamic studies on equilibration reactions for axial substitution of water by chloride and kinetic studies on reactions of the diaqua complexes with the amino acids glycine, cysteine, histidine, and tryptophan were performed. The standard thermodynamic reaction parameters ΔH°, ΔS°, and ΔV° were determined and showed that both of the sequential axial substitution reactions are enthalpy driven. Kinetic rate laws and rate constants were determined for the axial substitution reactions of coordinated water by the amino acids that gave the corresponding aqua(amino acid)-Ru(2) substituted species. The results revealed that the [Ru(2)(CH(3)COO)(4)](+) paddlewheel framework remained stable during the axial ligand substitution reactions and was also mostly preserved in the presence of the amino acids.

Electrochemical and Spectroscopic Characterization of Aluminium(III-para-methyl-meso-tetraphenylporphyrin Complexes Containing Substituted Salicylates as Axial Ligands

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Gauri D. Bajju

2013-01-01

Full Text Available A series of aluminium(III-p-methyl-meso-tetraphenylporphyrin (p-CH3TPP-Al(III containing axially coordinated salicylate anion [p-CH3TPP-Al-X], where X = salicylate (SA, 4-chlorosalicylate (4-CSA, 5-chlorosalicylate (5-CSA, 5-flourosalicylate (5-FSA, 4-aminosalicylate (4-ASA, 5-aminosalicylate (5-ASA, 5-nitrosalicylate (5-NSA, and 5-sulfosalicylate (5-SSA, have been synthesized and characterized by various spectroscopic techniques including ultraviolet-visible (UV-vis, infrared (IR spectroscopy, proton nuclear magnetic resonance (1H NMR spectroscopy, 13C NMR, and elemental analysis. A detailed study of electrochemistry of all the synthesized compounds has been done to compare their oxidation and reduction mechanisms and to explain the effect of axial coordination on their redox properties.

Effects of casing treatment on a small, transonic axial-flow compressor

Science.gov (United States)

Holman, F. F.; Kidwell, J. R.

1975-01-01

Improved axial compressor surge margin through effective rotor casing treatment has been identified from test results on large axial compressors. A modified scale of a large compressor was built and tested to determine if similar improvements in surge margin could be duplicated in small-size turbomachinery. In addition, the effects of rotor radial running clearance, both with and without casing treatment, were investigated and are discussed. Test results of the scale configuration are presented and compared to the parent compressor.

Evaluation of electromagnetic shielding effectiveness of multi-axial ...

Indian Academy of Sciences (India)

2016-08-26

Aug 26, 2016 ... ... Lecture Workshops · Refresher Courses · Symposia. Home; Journals; Bulletin of Materials Science; Volume 39; Issue 4. Evaluation of electromagnetic shielding effectiveness of multi-axial fabrics and their reinforced PES composites. RAMAZAN ERDEM. Volume 39 Issue 4 August 2016 pp 963-970 ...

Axial Hall effect and universality of holographic Weyl semi-metals

Energy Technology Data Exchange (ETDEWEB)

Copetti, Christian; Fernández-Pendás, Jorge; Landsteiner, Karl [Instituto de Física Teórica UAM/CSIC,c/ Nicolás Cabrera 13-15, Cantoblanco, 28049 Madrid (Spain)

2017-02-28

The holographic Weyl semimetal is a model of a strongly coupled topological semi-metal. A topological quantum phase transition separates a topological phase with non-vanishing anomalous Hall conductivity from a trivial state. We investigate how this phase transition depends on the parameters of the scalar potential (mass and quartic self coupling) finding that the quantum phase transition persists for a large region in parameter space. We then compute the axial Hall conductivity. The algebraic structure of the axial anomaly predicts it to be 1/3 of the electric Hall conductivity. We find that this holds once a non-trivial renormalization effect on the external axial gauge fields is taken into account. Finally we show that the phase transition also occurs in a top-down model based on a consistent truncation of type IIB supergravity.

A study of friction and axial effects in pellet-clad mechanical interaction

International Nuclear Information System (INIS)

Harriague, Santiago; Mayer, J.E.

1982-01-01

An analysis is made of the effect of friction and axial forces along the fuel rod in the pellet-cladding mechanical interaction in a commercial reactor under a power-up ramp. The effect of different pellet and rod shapes on their behaviour was also determined. A linear thermoelastic computer program was used in order to obtain the stiffness matrix of a compound structure from the stiffness of its components. Pellet-cladding displacements, localized deformations of the cladding in the interfaces between pellets, as well as pellet and cladding axial deformations were determined for different power axial profiles as well as for pellets with and without dishing and with height/diameter ratios of 1.7, 1 and 0.5. (M.E.L.) [es

THE EFFECT OF VARIATION CONCRETE CUBE OF AXIAL LOAD ON ULTRASONIC PULSE VELOCITY TRANSMITTER

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Faqih Ma’arif

2015-05-01

The test result showed that the increase of ultrasonic pulse velocity effect on cube II due to axial load variation was optimum at 0,35P0 and was minimum at 0,7P0, if compared to the one without axial load, the results were 4,17% and 11,60 respectively. The decrease of pulse velocity on cube III due to axial load variation was at 0,25P0 and 0,7P0; if compared to the one without axial load the result were 0,47% and 20,87% respectively. And the increase of ultrasonic pulse velocity effect on cube IV due to axial load variation was optimum at 0,35P0 and was minimum at 0,7P0; if compared to the one without axial load the result were 0,52% and 21,63% respectively. The maximum limit of effective load step at structure experiencing compressive load ranged from 0,35P0 up to 0,4P0. At high stress level, the crack that occurred was spread evenly to the concrete cubic components and was giving an exponential equation y = y= 5,11e0,0467x. The result of analysis of cubes II, III and IV showed that on paired sample t-test 0,00<0,025, the significant value (2-tailed (0,00<(0,025; meaning there was a difference of pulse velocity due to axial load variation on concrete cube.

Effects of electrostatic interactions on ligand dissociation kinetics

Science.gov (United States)

Erbaş, Aykut; de la Cruz, Monica Olvera; Marko, John F.

2018-02-01

We study unbinding of multivalent cationic ligands from oppositely charged polymeric binding sites sparsely grafted on a flat neutral substrate. Our molecular dynamics simulations are suggested by single-molecule studies of protein-DNA interactions. We consider univalent salt concentrations spanning roughly a 1000-fold range, together with various concentrations of excess ligands in solution. To reveal the ionic effects on unbinding kinetics of spontaneous and facilitated dissociation mechanisms, we treat electrostatic interactions both at a Debye-Hückel (DH) (or implicit ions, i.e., use of an electrostatic potential with a prescribed decay length) level and by the more precise approach of considering all ionic species explicitly in the simulations. We find that the DH approach systematically overestimates unbinding rates, relative to the calculations where all ion pairs are present explicitly in solution, although many aspects of the two types of calculation are qualitatively similar. For facilitated dissociation (FD) (acceleration of unbinding by free ligands in solution) explicit-ion simulations lead to unbinding at lower free-ligand concentrations. Our simulations predict a variety of FD regimes as a function of free-ligand and ion concentrations; a particularly interesting regime is at intermediate concentrations of ligands where nonelectrostatic binding strength controls FD. We conclude that explicit-ion electrostatic modeling is an essential component to quantitatively tackle problems in molecular ligand dissociation, including nucleic-acid-binding proteins.

Synthesis and spectral properties of axially substituted zirconium(IV) and hafnium(IV) water soluble phthalocyanines in solutions

International Nuclear Information System (INIS)

Gerasymchuk, Y.S.; Volkov, S.V.; Chernii, V.Ya.; Tomachynski, L.A.; Radzki, St.

2004-01-01

Methods of synthesis of novel water soluble axially substituted Zr(IV) and Hf(IV) phthalocyanines with gallic, 5-sulfosalicyllic, oxalic acids, and methyl ester of gallic acid as axial ligands coordinated to the central atom metal of phthalocyanine are presented. The absorption spectra of complex solutions in various solvents were characterized. The dependence of the spectral red shift from Reichardt's empirical polarity parameter is described. The deviation from the linearity of Beer-Bouguer-Lambert law was investigated for the range of concentration 5x10 -6 to 10x10 -5 M. Fluorescent properties of axially substituted phthalocyaninato metal complexes in DMSO solutions were investigated

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.

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

signalling and is a more potent mitogen than EGF. In addition to EGF and TGF-alpha, five EGFR ligands have been identified. Although many of these ligands are upregulated in cancers, very little is known about their effect on EGFR trafficking. We have compared the effect of six different ligands on endocytic...... trafficking of EGFR. We find that, whereas they all stimulate receptor internalization, they have very diverse effects on endocytic sorting. Heparin-binding EGF-like growth factor and Betacellulin target all EGFRs for lysosomal degradation. In contrast, TGF-alpha and epiregulin lead to complete receptor...

The mitigation effect of sheared axial flow on the rayleigh-taylor instability in Z-pinch plasma

International Nuclear Information System (INIS)

Zhang Yang

2005-01-01

A magnetohydrodynamic formulation is derived to investigate the mitigation effects of the sheared axial flow on the Rayleigh-Taylor (RT) instability in Z-pinch plasma. The dispersion relation of the compressible model is given. The mitigation effects of sheared axial flow on the Rayleigh-Taylor instability of Z-pinch plasma in the compressible and incompressible models are compared respectively, and the effect of compressible on the instability of system with sheared axial flow is discussed. It is found that, compressibility effects can stabilize the Rayleigh-Taylor/Kelvin-Helmholtz (RT/KH) instability, and this allows the sheared axial flow mitigate the RT instability far more effectively. The authors also find that, at the early stage of the implosion, if the temperature of the plasma is not very high, the compressible model is much more suitable to describing the state of system than the incompressible one. (author)

Axial magnetic field produced by axially and radially magnetized permanent rings

International Nuclear Information System (INIS)

Peng, Q.L.; McMurry, S.M.; Coey, J.M.D.

2004-01-01

Axial magnetic fields produced by axially and radially magnetized permanent magnet rings were studied. First, the axial magnetic field produced by a current loop is introduced, from which the axial field generated by an infinitely thin solenoid and by an infinitely thin current disk can be derived. Then the axial fields produced by axially and by radially magnetized permanent magnet rings can be obtained. An analytic formula for the axial fields produced by two axially magnetized rings is given. A permanent magnet with a high axial gradient field is fabricated, the measured results agree with the theoretical calculation very well. As an example, the axial periodic field produced by an arrangement of alternating axially and radially magnetized rings has been discussed

AFD: an application for bi-molecular interaction using axial frequency distribution.

Science.gov (United States)

Raza, Saad; Azam, Syed Sikander

2018-03-06

Conformational flexibility and generalized structural features are responsible for specific phenomena existing in biological pathways. With advancements in computational chemistry, novel approaches and new methods are required to compare the dynamic nature of biomolecules, which are crucial not only to address dynamic functional relationships but also to gain detailed insights into the disturbance and positional fluctuation responsible for functional shifts. Keeping this in mind, axial frequency distribution (AFD) has been developed, designed, and implemented. AFD can profoundly represent distribution and density of ligand atom around a particular atom or set of atoms. It enabled us to obtain an explanation of local movements and rotations, which are not significantly highlighted by any other structural and dynamical parameters. AFD can be implemented on biological models representing ligand and protein interactions. It shows a comprehensive view of the binding pattern of ligand by exploring the distribution of atoms relative to the x-y plane of the system. By taking a relative centroid on protein or ligand, molecular interactions like hydrogen bonds, van der Waals, polar or ionic interaction can be analyzed to cater the ligand movement, stabilization or flexibility with respect to the protein. The AFD graph resulted in the residual depiction of bi-molecular interaction in gradient form which can yield specific information depending upon the system of interest.

Synthesis and characterisation of luminescent rhenium tricarbonyl complexes with axially coordinated 1,2,3-triazole ligands.

Science.gov (United States)

Uppal, Baljinder S; Booth, Rebecca K; Ali, Noreen; Lockwood, Cindy; Rice, Craig R; Elliott, Paul I P

2011-08-07

A series of 1-alkyl-4-aryl-1,2,3-triazoles (1-methyl-4-phenyl-1,2,3-triazole (1a); 1-propyl-4-phenyl-1,2,3-triazole (1b); 1-benzyl-4-phenyl-1,2,3-triazole (1c); 1-propyl-4-p-tolyl-1,2,3-triazole (1d)) have been prepared through a one-pot procedure involving in situ generation of the alkyl azide from a halide precursor followed by copper catalysed alkyne/azide cycloaddition (CuAAC) with the appropriate aryl alkyne. Cationic Re(I) complexes [Re(bpy)(CO)(3)(1a-d)]PF(6) (2a-d) were then prepared by stirring [Re(bpy)(CO)(3)Cl] with AgPF(6) in dichloromethane in the presence of ligands 1a-d. X-ray crystal structures were obtained for 2a and 2b. In the solid state, 2a adopts a highly distorted geometry, which is not seen for 2b, in which the plane of the triazole ligand tilts by 13° with respect to the Re-N bond as a result of a π-stacking interaction between the Ph substituent and one of the rings of the bpy ligand. This π-stacking interaction also results in severe twisting of the bpy ligand. Infrared spectra of 2a-d exhibit ν(CO) bands at ∼2035 and ∼1926 cm(-1) suggesting that these ligands are marginally better donors than pyridine (ν(CO) = 2037, 1932 cm(-1)). The complexes are luminescent in aerated dichloromethane at room temperature with emission maxima at 542 to 552 nm comparable to that of the pyridine analogue (549 nm) and blue shifted relative to the parent chloride complex. Long luminescent lifetimes are observed for the triazole complexes (475 to 513 ns) in aerated dichloromethane solutions at room temperature.

A study of friction and axial effects in pellet-clad mechanical interaction

International Nuclear Information System (INIS)

Harriague, S.; Meyer, J.E.

1983-01-01

An analysis is made of the effect of friction forces at the pellet-cladding contact points on the behaviour of a fuel rod under a power-up ramp. A thermoelastic description of the pellets is given; the stiffness matrix and initial displacements are obtained from a finite element calculation. The cladding is considered to behave as a thermoelastic thin shell. A method is developed to assemble the stiffness of each pellet and corresponding cladding section on a fuel rod, resulting in an explicit description of the whole stack. The assumption of thermoelasticity allows for a very fast calculation, even when including hundreds of pellets under an arbitrary axial distribution of power. Results showing the pattern of friction and axial forces, and relative and localized displacements along the rod, are presented. In most cases, pellets at the top of the stack slide with respect to the clad. As a result of the build-up of axial forces due to friction, pellets at lower positions in the fuel column may show, at the contact positions, no relative displacements with respect to the cladding. The effect of pellet dishing and L/D ratio on the axial strains and local deformations are shown. The predictions are consistent with the experimental observations on the effect of pellet shape. Finally, a discussion is made of the results of this study. The use of these results as a guideline for establishing proper boundary conditions in a non-linear PCMI model (i.e., including plasticity and pellet cracking) are also discussed. (author)

Effect of blade sweep on inlet flow in axial compressor cascades

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Hao Chang

2015-02-01

Full Text Available This paper presents comparative numerical studies to investigate the effects of blade sweep on inlet flow in axial compressor cascades. A series of swept and straight cascades was modeled in order to obtain a general understanding of the inlet flow field that is induced by sweep. A computational fluid dynamics (CFD package was used to simulate the cascades and obtain the required three-dimensional (3D flow parameters. A circumferentially averaged method was introduced which provided the circumferential fluctuation (CF terms in the momentum equation. A program for data reduction was conducted to obtain a circumferentially averaged flow field. The influences of the inlet flow fields of the cascades were studied and spanwise distributions of each term in the momentum equation were analyzed. The results indicate that blade sweep does affect inlet radial equilibrium. The characteristic of radial fluid transfer is changed and thus influencing the axial velocity distributions. The inlet flow field varies mainly due to the combined effect of the radial pressure gradient and the CF component. The axial velocity varies consistently with the incidence variation induced by the sweep, as observed in the previous literature. In addition, factors that might influence the radial equilibrium such as blade camber angles, solidity and the effect of the distance from the leading edge are also taken into consideration and comparatively analyzed.

Effect of bone-soft tissue friction on ultrasound axial shear strain elastography.

Science.gov (United States)

Tang, Songyuan; Chaudhry, Anuj; Kim, Namhee; Reddy, J N; Righetti, Raffaella

2017-07-12

Bone-soft tissue friction is an important factor affecting several musculoskeletal disorders, frictional syndromes and the ability of a bone fracture to heal. However, this parameter is difficult to determine using non-invasive imaging modalities, especially in clinical settings. Ultrasound axial shear strain elastography is a non-invasive imaging modality that has been used in the recent past to estimate the bonding between different tissue layers. As most elastography methods, axial shear strain elastography is primarily used in soft tissues. More recently, this technique has been proposed to assess the bone-soft tissue interface. In this paper, we investigate the effect of a variation in bone-soft tissue friction coefficient in the resulting axial shear strain elastograms. Finite element poroelastic models of bone specimens exhibiting different bone-soft tissue friction coefficients were created and mechanically analyzed. These models were then imported to an ultrasound elastography simulation module to assess the presence of axial shear strain patterns. In vitro experiments were performed to corroborate selected simulation results. The results of this study show that the normalized axial shear strain estimated at the bone-soft tissue interface is statistically correlated to the bone-soft tissue coefficient of friction. This information may prove useful to better interpret ultrasound elastography results obtained in bone-related applications and, possibly, monitor bone healing.

Synergistic Effects of PPARγ Ligands and Retinoids in Cancer Treatment

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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.

The effects of initial rise and axial loads on MEMS arches

KAUST Repository

Tella, Sherif Adekunle; Hajjaj, Amal Z.; Younis, Mohammad I.

2017-01-01

. This paper aims to investigate in depth the influence of the competing effects of initial rise and axial loads on the mechanical behavior of micromachined arches; mainly their static deflection and resonant frequencies. Based on analytical solutions

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

International Nuclear Information System (INIS)

Shimazu, Yoichiro

2009-01-01

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

Study of Fuel Rods Axial Enrichment Distribution Effect on the Neutronic Parameters of the Reactor Core

International Nuclear Information System (INIS)

Pazirandeh, A.; Nasiri, S. H.

2012-01-01

Optimization of the fuel burn up is an important issue in nuclear reactor fuel management and technology. Radial enrichment distribution in the reactor core is a conventional method and axial enrichment is constant along the fuel rod. In this article, the effects of axial enrichment distribution variation on neutronic parameters of PWR core are studied. The axial length of the core is divided into ten sections, considering axial enrichment variation and leaving the existing radial enrichment distribution intact. This study shows that the radial and axial power peaking factors are decreased as compared with the typical conventional core. In addition, the first core lifetime lasts 30 days longer than normal PWR core. Moreover, at the same time boric acid density is 0.2 g/kg at the beginning of the cycle. The flux shape is also flat at the beginning of the cycle for the proposed configuration of the axially enrichment distribution.

Design and synthesis of a cyclitol-derived scaffold with axial pyridyl appendages and its encapsulation of the silver(I cation

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Pierre-Marc Léo

2010-10-01

Full Text Available Conversion of a myo-inositol derivative into a scyllo-inositol-derived scaffold with C3v symmetry bearing three axial pyridyl appendages is presented. This pre-organized hexadentate ligand allows complexation of silver(I. The crystal structure of the complex was established.

Resolution of axial shear strain elastography

International Nuclear Information System (INIS)

Thitaikumar, Arun; Righetti, Raffaella; Krouskop, Thomas A; Ophir, Jonathan

2006-01-01

The technique of mapping the local axial component of the shear strain due to quasi-static axial compression is defined as axial shear strain elastography. In this paper, the spatial resolution of axial shear strain elastography is investigated through simulations, using an elastically stiff cylindrical lesion embedded in a homogeneously softer background. Resolution was defined as the smallest size of the inclusion for which the strain value at the inclusion/background interface was greater than the average of the axial shear strain values at the interface and inside the inclusion. The resolution was measured from the axial shear strain profile oriented at 45 0 to the axis of beam propagation, due to the absence of axial shear strain along the normal directions. The effects of the ultrasound system parameters such as bandwidth, beamwidth and transducer element pitch along with signal processing parameters such as correlation window length (W) and axial shift (ΔW) on the estimated resolution were investigated. The results show that the resolution (at 45 0 orientation) is determined by the bandwidth and the beamwidth. However, the upper bound on the resolution is limited by the larger of the beamwidth and the window length, which is scaled inversely to the bandwidth. The results also show that the resolution is proportional to the pitch and not significantly affected by the axial window shift

Origin of axial current in scyllac

International Nuclear Information System (INIS)

Sugisaki, K.

1975-12-01

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

Synthesis, physicochemical studies and biological evaluation of unimetallic and heterobimetallic complexes of hexadentate dihydrazone ligands

Directory of Open Access Journals (Sweden)

Fathy A. El Saied

2017-03-01

Full Text Available A new coordination unimetallic and heterobimetallic complexes of hexadentate N2O4 donor dihydrazone ligands were prepared by the condensation of 4-formyl antipyrine with adipic dihydrazide and succinic dihydrazide. The ligands (1 and (11 and their complexes thoroughly characterized using various analytical, physical and spectroscopic techniques, which indicate a distorted octahedral geometry around the metal ions. The ESR spectra of solid copper(II complexes (2–4 and (12–14 showed axial symmetry with g||>g⊥ > ge, indicating distorted octahedral structure and the presence of the unpaired electron in a d(x2−y2 orbital with significant covalent bond character. The antimicrobial activity results of the metal compounds (2–5, (7, (10, (12–15 and (17 show that, all these complexes exhibit inhibitory moderate to mild effects towards Bacillus subtilis, Escherichia coli and Aspergillus niger.

The operator technique in the theory of the rare earth ion interaction with ligand nuclei

International Nuclear Information System (INIS)

Anikeenok, O.A.; Eremin, M.V.; Khutsishvili, O.G.

1986-01-01

The tensor structure of the operator of rare earth ion interaction with nuclei of close ligands conditioned by virtual processes of charge transport is established. It is taken into account that virtual processes of electron transport from the ligand can take place to the non-filled 4f-, void 5d- and 6s- and preliminarily excited 5p-shells of the rare earth ion. Effects of 4f- and 5d-state mixing by the odd crystal field are considered for the first time. In contrast to the usual multipole-dipole interaction the given one is characterized by anomalously greater significance of highest multipole momenta of the rare earth ion and in the common case it does not have axial symmetry. The theory is compared with data on double electron-nuclear resonance and radiofrequency discrete saturation, taking CaF 2 :Ce 3+ impurity centers as an example

Effect of axial stress on the transient mechanical response of 20%, cold-worked Type 316 stainless-steel cladding

International Nuclear Information System (INIS)

Yamada, H.

1979-01-01

To understand the effects of the fuel-cladding mechanical interaction on the failure of 20% cold-worked Type 316 stainless-steel cladding during anticipated nuclear reactor transients, the transient mechanical response of the cladding was investigated using a transient tube burst method at a heating rate of 5.6 0 C/s and axial-to-hoop-stress ratios in the range of 1/2 to 2. The failure temperatures were observed to remain essentially constant for the transient tests at axial-to-hoop-stress ratios between 1/2 and 1, but to decrease with an increase in axial-to-hoop-stress ratios above unity. The uniform diametral strains to failure were observed to decrease monotonically with an increase in axial-to-hoop-stress ratio from 1/2 to 2, and in general, the uniform axial strains to failure were observed to increase with an increase in axial-to-hoop-stress ratio. The fracture of the cladding during thermal transients was found to be strongly affected by the maximum principal stress but not by the effective stress

Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigation.

Science.gov (United States)

Wei, Lu; She, Yuanbin; Yu, Yanmin; Yao, Xiaoqian; Zhang, Suojiang

2012-06-01

To investigate the effects of the substituents, substituent positions and axial chloride ligand on the geometric and electronic properties of the iron tetraphenylporphyrin (FeTPP), a series of the substituented iron tetraphenylporphyrins and their chlorides, FeT(o/p-R)PP and FeT(o/p-R)PPCl (R = -H, -Cl, -NO(2), -OH, -OCH(3)), were systematically calculated without any symmetry constraint by using DFT method. For geometric structure, the substituent position and axial Cl ligand change the configuration of the iron porphyrin obviously. The ortho-substituents prefer making the phenyls perpendicular to the porphyrin ring; the axial chloride draws the central Fe ion ~0.500 Å out of the porphyrin plane toward the ligand. With regard to electronic properties, it is found that E(LUMO) could be related to the catalytic activity. The electron-withdrawing group always lowers the energies of both frontier orbitals, while the electron-donating one heightens them simultaneously, but they affect the E(HOMO) and E(LUMO) in the same sequence, -NO(2) < -Cl < -H < -OH < -OCH(3). The substituent effects on the central Fe ion were explored by calculating NBO charge distribution, spin density and natural electron configuration.

Thermo-Kinetic Investigation of Comparative Ligand Effect on Cysteine Iron Redox Reaction

Directory of Open Access Journals (Sweden)

Masood Ahmad Rizvi

2015-03-01

Full Text Available Transition metal ions in their free state bring unwanted biological oxidations generating oxidative stress. The ligand modulated redox potential can be indispensable in prevention of such oxidative stress by blocking the redundant bio-redox reactions. In this study we investigated the comparative ligand effect on the thermo-kinetic aspects of biologically important cysteine iron (III redox reaction using spectrophotometric and potentiometric methods. The results were corroborated with the complexation effect on redox potential of iron(III-iron(II redox couple. The selected ligands were found to increase the rate of cysteine iron (III redox reaction in proportion to their stability of iron (II complex (EDTA < terpy < bipy < phen. A kinetic profile and the catalytic role of copper (II ions by means of redox shuttle mechanism for the cysteine iron (III redox reaction in presence of 1,10-phenanthroline (phen ligand is also reported.

Using axial magnetized permanent rings to build axial gradient magnetic field

International Nuclear Information System (INIS)

Peng Quanling

2003-01-01

Axial field produced by an axially magnetized permanent ring was studied. For two permanent magnet rings, if they are magnetized in the same direction, a nearly uniform axial field can be produced; if they are magnetized in opposite direction, an axial gradient field can be produced in the region between the two permanent rings, with the field strength changing from -B 0 to B 0 . A high gradient axial magnetic field has been built by using two axially magnetized permanent rings, the measured field results agree with the PANDIRA calculation very well. It is desirable that the field gradient can be varied to match various requirements. A method to produce the variable gradient field is presented. Axial gradient field can also be used as a beam focusing facility for linear accelerator if axial periodic field can be produced. Its magnetic field is similar to that of a solenoid, in which, large stray field will leak to the outside environment. A method for shielding the outside stray field is discussed

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...... 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....

Charge-Transfer Effects in Ligand Exchange Reactions of Au25 Monolayer-Protected Clusters.

Science.gov (United States)

Carducci, Tessa M; Blackwell, Raymond E; Murray, Royce W

2015-04-16

Reported here are second-order rate constants of associative ligand exchanges of Au25L18 nanoparticles (L = phenylethanethiolate) of various charge states, measured by proton nuclear magnetic resonance at room temperature and below. Differences in second-order rate constants (M(-1) s(-1)) of ligand exchange (positive clusters ∼1.9 × 10(-5) versus negative ones ∼1.2 × 10(-4)) show that electron depletion retards ligand exchange. The ordering of rate constants between the ligands benzeneselenol > 4-bromobenzene thiol > benzenethiol reveals that exchange is accelerated by higher acidity and/or electron donation capability of the incoming ligand. Together, these observations indicate that partial charge transfer occurs between the nanoparticle and ligand during the exchange and that this is a rate-determining effect in the process.

Effect of intervertebral disk degeneration on spinal stenosis during magnetic resonance imaging with axial loading

International Nuclear Information System (INIS)

Ahn, Tae-Joon; Lee, Sang-Ho; Choi, Gun; Ahn, Yong; Liu, Wei-Chiang; Kim, Ho-Jin; Lee, Ho-Yeon

2009-01-01

Magnetic resonance (MR) imaging with axial loading can simulate the physiological standing state and disclose spinal stenosis undetected or underestimated in the conventional position. Intervertebral disk degeneration may be an important factor in spinal stenosis. This study investigated whether intervertebral disk degeneration increases spinal stenosis during axial loading. MR imaging with and without axial loading was obtained in 51 patients with neurogenic intermittent claudication and/or sciatica and reviewed retrospectively. The grade of disk degeneration was rated in four disk spaces from L2-3 to L5-S1. The dural sac cross-sectional area (DCSA) was measured on MR images taken in both conventional and axial loading positions, and the change in the DCSA was calculated. The effect of disk degeneration on the DCSA was statistically analyzed. Significant decreases in the DCSA occurred with grade 4 disk degeneration (mean±standard deviation, 20.1±14.1 mm 2 ), followed by grade 3 (18.3±15.1 mm 2 ) and grade 2 (8.9±13.1 mm 2 ). DCSA decreased considerably with increased severity of disk degeneration with axial loading, except for grade 5 disk degeneration. More accurate diagnosis of stenosis can be achieved using MR imaging with axial loading, especially if grade 2 to 4 disk degeneration is present. (author)

Optimization of residual heat removal pump axial thrust and axial bearing

International Nuclear Information System (INIS)

Schubert, F.

1996-01-01

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

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.

Effective radiation dose from semicoronal CT of the sacroiliac joints in comparison with axial CT and conventional radiography

Energy Technology Data Exchange (ETDEWEB)

Jurik, Anne Grethe; Boecker Puhakka, Katriina [Department of Radiology R, Aarhus University Hospital, Aarhus Kommunehospital, Noerrebrogade 44, 8000 Aarhus C (Denmark); Hansen, Jolanta [Department of Medical Physics, Aarhus University Hospital, Aarhus Kommunehospital, Noerrebrogade 44, 8000 Aarhus C (Denmark)

2002-11-01

The aim of this study was to evaluate the radiation dose given by semicoronal CT of the sacroiliac joints (SIJs) in comparison with axial CT and conventional radiography. The total effective radiation doses given by serial contiguous semicoronal and axial CT, using 5-mm slices, 120 kV and 330 mAs, were determined by measurement of organ doses using an anthropomorphic Rando Alderson phantom paced with thermoluminescence dosimeters. The doses given by conventional antero-posterior (AP) and oblique projections of the SIJs were determined similarly. In a female the total effective dose by semicoronal CT was found to be more than six times lower than by axial CT and 2.5 times lower than the dose use to obtain a conventional AP radiograph, the values being 102, 678, and 255 {mu}Sv, respectively. The effective dose by semicoronal CT was only a little higher than the dose given to obtain two oblique radiographs. In a male with lead protection of the gonads the dose by semicoronal CT was four times lower than by axial CT, but higher than by conventional radiography. In conclusion, the effective dose by semicoronal CT of the SIJs is lower than by axial CT, and in females a semicoronal CT implies a lower effective radiation dose that used to obtain an AP radiograph. (orig.)

Model studies of the Cu(B) site of cytochrome c oxidase utilizing a Zn(II) complex containing an imidazole-phenol cross-linked ligand.

Science.gov (United States)

Pesavento, Russell P; Pratt, Derek A; Jeffers, Jerry; van der Donk, Wilfred A

2006-07-21

Cytochrome c oxidase, the enzyme complex responsible for the four-electron reduction of O2 to H2O, contains an unusual histidine-tyrosine cross-link in its bimetallic heme a3-CuB active site. We have synthesised an unhindered, tripodal chelating ligand, BPAIP, containing the unusual ortho-imidazole-phenol linkage, which mimics the coordination environment of the CuB center. The ligand was used to investigate the physicochemical (pKa, oxidation potential) and coordination properties of the imidazole-phenol linkage when bound to a dication. Zn(II) coordination lowers the pKa of the phenol by 0.6 log units, and increases the potential of the phenolate/phenoxyl radical couple by approximately 50 mV. These results are consistent with inductive withdrawal of electron density from the phenolic ring. Spectroscopic data and theoretical calculations (DFT) were used to establish that the cationic complex [Zn(BPAIP)Br]+ has an axially distorted trigonal bipyramidal structure, with three coordinating nitrogen ligands (two pyridine and one imidazole) occupying the equatorial plane and the bromide and the tertiary amine nitrogen of the tripod in the axial positions. Interestingly, the Zn-Namine bonding interaction is weak or absent in [Zn(BPAIP)Br]+ and the complex gains stability in basic solutions, as indicated by 1H NMR spectroscopy. These observations are supported by theoretical calculations (DFT), which suggest that the electron-donating capacity of the equatorial imidazole ligand can be varied by modulation of the protonation and/or redox state of the cross-linked phenol. Deprotonation of the phenol makes the equatorial imidazole a stronger sigma-donor, resulting in an increased Zn-Nimd interaction and thereby leading to distortion of the axial ligand axis toward a more tetrahedral geometry.

Review of Axial Burnup Distribution Considerations for Burnup Credit Calculations

International Nuclear Information System (INIS)

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

2000-01-01

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

The synergistic effect of complex ligands for radioactive metal salts decontamination in supercritical CO2

International Nuclear Information System (INIS)

Go, M. S.; Park, K. H.; Kim, H. W.; Kim, H. D.

2004-01-01

The organophosphorus and dithiocarbamate ligands were used to extract five metal ions (Cd 2+ , Co 2+ , Cu 2+ , Pb 2+ , Zn 2+ ) in supercritical CO 2 so as to decontaminate the radioactive contaminants. The experiments confirmed that the ligands mixed together in a variety of the mixing ratios efficiently extracted all metal ions by more than 90% due to its synergistic effect. The UV-Vis spectrometer installed in a high-pressurized cell showed that the NaDDC was decomposed in supercritical CO 2 containing the water. It also proved that the synergistic effect improved the deprotonation of the organophosphorus ligand when NaDDC was used together with. In addition, we mixed organophosphorus ligand together with diethylamine, the decomposed NaDDC, to obtain the same extraction result of more than 90% as with NaDDC. The enhanced extraction efficiency shows the synergistic effect that is produced by combining two ligands together

An immediate effect of axial neck rotation training with real time visual feedback using a smartphone inclinometer on improvement in axial neck rotation function.

Science.gov (United States)

Park, Kyue-Nam; Kwon, Oh-Yun; Kim, Si-Hyun; Jeon, In-Cheol

2017-03-01

The purpose of this study was to compare the immediate effects of axial neck rotation training (Axi-NRT) with and without real-time visual feedback (VF) using a smartphone inclinometer on the range of motion (ROM) for axial neck rotation and the onset of compensatory neck lateral bending and extension during active neck rotation. Twenty participants with restricted ROM for neck rotation but no neck pain (21.1 ± 1.6 years and 8 males, 12 females) were recruited for Axi-NRT with VF, and twenty age- and gender-matched participants with restricted ROM for neck rotation were recruited for Axi-NRT without VF. Changes in ROM for neck rotation and the onset time of compensatory neck movement during active neck rotation were measured using an electromagnetic tracking system. Axi-NRT with VF was more effective in increasing ROM for neck rotation and decreasing and delaying the onset of compensatory neck movements during active neck rotation compared with Axi-NRT without VF. Repeated Axi-NRT using VF is useful to educate participants in maintaining the axis of the cervical spine and to increase ROM for axial neck rotation with less compensatory neck motion in participants with a restricted range of neck rotations.

Structural Diversity of Metallosupramolecular Assemblies Based on the Bent Bridging Ligand 4,4′-Dithiodipyridine

Directory of Open Access Journals (Sweden)

Rüdiger W. Seidel

2013-05-01

Full Text Available 4,4′-Dithiodipyridine (dtdp, also termed 4,4′-dipyridyldisulfide, is a bridging ligand of the 4,4′-bipyridine type. The introduction of the disulfide moiety inevitably leads to a relatively rigid angular structure, which exhibits axial chirality. More than 90 metal complexes containing the dtdp ligand have been crystallographically characterised until now. This review focuses on the preparation and structural diversity of discrete and polymeric metallosupramolecular assemblies constructed from dtdp as bridging ligands. These encompass metallamacrocycles with M2L2 topology and coordination polymers with periodicity in one or two dimensions. One-dimensional coordination polymers represent the vast majority of the metallosupramolecular structures obtained from dtdp. These include repeated rhomboids, zigzag, helical and arched chains among other types. In this contribution, we make an attempt to provide a comprehensive account of the structural data that are currently available for metallosupramolecular assemblies based on the bent bridging ligand dtdp.

Parameterization of phosphine ligands demonstrates enhancement of nickel catalysis via remote steric effects

Science.gov (United States)

Wu, Kevin; Doyle, Abigail G.

2017-08-01

The field of Ni-catalysed cross-coupling has seen rapid recent growth because of the low cost of Ni, its earth abundance, and its ability to promote unique cross-coupling reactions. Whereas advances in the related field of Pd-catalysed cross-coupling have been driven by ligand design, the development of ligands specifically for Ni has received minimal attention. Here, we disclose a class of phosphines that enable the Ni-catalysed Csp3 Suzuki coupling of acetals with boronic acids to generate benzylic ethers, a reaction that failed with known ligands for Ni and designer phosphines for Pd. Using parameters to quantify phosphine steric and electronic properties together with regression statistical analysis, we identify a model for ligand success. The study suggests that effective phosphines feature remote steric hindrance, a concept that could guide future ligand design tailored to Ni. Our analysis also reveals that two classic descriptors for ligand steric environment—cone angle and % buried volume—are not equivalent, despite their treatment in the literature.

Effect of axial diffusional delays on the overall fission gas release

International Nuclear Information System (INIS)

Pedersen, N.K.

1983-01-01

In fission gas release modeling, it is normally assumed that any locally released gas mixes instantly and perfectly with other gases throughout the internal rod void volume. The present work investigates the consequences of the assumption that perfect mixing is dependent on diffusion, although the subassumption is maintained that pressure equilibrium is instantly achieved. In other words, when a burst of gas release occurs at any axial location, sufficient local accommodation takes place throughout the rod to eliminate any pressure gradients, but due to the narrowness of the passages through fuel cracks and fuel-cladding gap, concentration gradients may still prevail. Diffusion coefficients for the subsequent concentration equilibration are derived from classical theories. Application of one-dimensional diffusion theory is straightforward, but the lack of knowledge of the effective width of the axial passage introduces an uncertainty

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

Energy Technology Data Exchange (ETDEWEB)

Wang, Chunxiang [Heilongjiang Bayi Agricultural University (China); Liu, Yanhui, E-mail: ionazati@itp.ac.cn; Fan, Yangtao; Liu, Yijun; Li, Qiancheng; Xu, Houqiang, E-mail: houqiangxu@yahoo.com [Guizhou University (China)

2016-06-15

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.

Ruthenium water oxidation catalysts containing the non-planar tetradentate ligand, biisoquinoline dicarboxylic acid (biqaH2).

Science.gov (United States)

Scherrer, Dominik; Schilling, Mauro; Luber, Sandra; Fox, Thomas; Spingler, Bernhard; Alberto, Roger; Richmond, Craig J

2016-12-06

Two ruthenium complexes containing the tetradentate ligand [1,1'-biisoquinoline]-3,3'-dicarboxylic acid, and 4-picoline or 6-bromoisoquinoline as axial ligands have been prepared. The complexes have been fully characterised and initial studies on their potential to function as molecular water oxidation catalysts have been performed. Both complexes catalyse the oxidation of water in acidic media with Ce IV as a stoichiometric chemical oxidant, although turnover numbers and turnover frequencies are modest when compared with the closely related Ru-bda and Ru-pda analogues. Barriers for the water nucleophilic attack and intermolecular coupling pathways were obtained from density functional theory calculations and the crucial influence of the ligand framework in determining the most favourable reaction pathway was elucidated from a combined analysis of the theoretical and experimental results.

Axial myopathy

DEFF Research Database (Denmark)

Witting, Nanna; Andersen, Linda K; Vissing, John

2016-01-01

Classically, myopathies are categorized according to limb or cranial nerve muscle affection, but with the growing use of magnetic resonance imaging it has become evident that many well-known myopathies have significant involvement of the axial musculature. New disease entities with selective axial...

Inverse axial mounting stiffness design for lithographic projection lenses.

Science.gov (United States)

Wen-quan, Yuan; Hong-bo, Shang; Wei, Zhang

2014-09-01

In order to balance axial mounting stiffness of lithographic projection lenses and the image quality under dynamic working conditions, an easy inverse axial mounting stiffness design method is developed in this article. Imaging quality deterioration at the wafer under different axial vibration levels is analyzed. The desired image quality can be determined according to practical requirements, and axial vibrational tolerance of each lens is solved with the damped least-squares method. Based on adaptive interval adjustment, a binary search algorithm, and the finite element method, the axial mounting stiffness of each lens can be traveled in a large interval, and converges to a moderate numerical solution which makes the axial vibrational amplitude of the lens converge to its axial vibrational tolerance. Model simulation is carried out to validate the effectiveness of the method.

High temperature co-axial winding transformers

Science.gov (United States)

Divan, Deepakraj M.; Novotny, Donald W.

1993-01-01

The analysis and design of co-axial winding transformers is presented. The design equations are derived and the different design approaches are discussed. One of the most important features of co-axial winding transformers is the fact that the leakage inductance is well controlled and can be made low. This is not the case in conventional winding transformers. In addition, the power density of co-axial winding transformers is higher than conventional ones. Hence, using co-axial winding transformers in a certain converter topology improves the power density of the converter. The design methodology used in meeting the proposed specifications of the co-axial winding transformer specifications are presented and discussed. The final transformer design was constructed in the lab. Co-axial winding transformers proved to be a good choice for high power density and high frequency applications. They have a more predictable performance compared with conventional transformers. In addition, the leakage inductance of the transformer can be controlled easily to suit a specific application. For space applications, one major concern is the extraction of heat from power apparatus to prevent excessive heating and hence damaging of these units. Because of the vacuum environment, the only way to extract heat is by using a cold plate. One advantage of co-axial winding transformers is that the surface area available to extract heat from is very large compared to conventional transformers. This stems from the unique structure of the co-axial transformer where the whole core surface area is exposed and can be utilized for cooling effectively. This is a crucial issue here since most of the losses are core losses.

Thermo-Kinetic Investigation of Comparative Ligand Effect on Cysteine Iron Redox Reaction

OpenAIRE

Rizvi, Masood Ahmad; Teshima, Norio; Maqsood, Syed Raashid; Akhoon, Showket Ahmad; Peerzada, Ghulam Mustafa

2015-01-01

Transition metal ions in their free state bring unwanted biological oxidations generating oxidative stress. The ligand modulated redox potential can be indispensable in prevention of such oxidative stress by blocking the redundant bio-redox reactions. In this study we investigated the comparative ligand effect on the thermo-kinetic aspects of biologically important cysteine iron (III) redox reaction using spectrophotometric and potentiometric methods. The results were corroborated...

Effects of Boundary Conditions on the Parametric Resonance of Cylindrical Shells under Axial Loading

Directory of Open Access Journals (Sweden)

T.Y. Ng

1998-01-01

Full Text Available In this paper, a formulation for the dynamic stability analysis of circular cylindrical shells under axial compression with various boundary conditions is presented. The present study uses Love’s first approximation theory for thin shells and the characteristic beam functions as approximate axial modal functions. Applying the Ritz procedure to the Lagrangian energy expression yields a system of Mathieu–Hill equations the stability of which is analyzed using Bolotin’s method. The present study examines the effects of different boundary conditions on the parametric response of homogeneous isotropic cylindrical shells for various transverse modes and length parameters.

Axial Magneto-Inductive Effect in Soft Magnetic Microfibers, Test Methodology, and Experiments

Science.gov (United States)

2016-03-24

Nickle nT Nano- Tesla Si Silicon V Volts w Exchange Energy W Watts Zm Coil Impedance, measured  Circumferential Field Direction T Micro... Tesla  Ratio of Coil Length to Diameter  Ohm ° Degrees 1 (2 blank) 1. INTRODUCTION Magneto-induction (MI) effects in soft...axial magnetic field is utilized to excite the fiber. Previous investigators have demonstrated this effect with small coils applied directly to the

Role of ligand-ligand vs. core-core interactions in gold nanoclusters.

Science.gov (United States)

Milowska, Karolina Z; Stolarczyk, Jacek K

2016-05-14

The controlled assembly of ligand-coated gold nanoclusters (NCs) into larger structures paves the way for new applications ranging from electronics to nanomedicine. Here, we demonstrate through rigorous density functional theory (DFT) calculations employing novel functionals accounting for van der Waals forces that the ligand-ligand interactions determine whether stable assemblies can be formed. The study of NCs with different core sizes, symmetry forms, ligand lengths, mutual crystal orientations, and in the presence of a solvent suggests that core-to-core van der Waals interactions play a lesser role in the assembly. The dominant interactions originate from combination of steric effects, augmented by ligand bundling on NC facets, and related to them changes in electronic properties induced by neighbouring NCs. We also show that, in contrast to standard colloidal theory approach, DFT correctly reproduces the surprising experimental trends in the strength of the inter-particle interaction observed when varying the length of the ligands. The results underpin the importance of understanding NC interactions in designing gold NCs for a specific function.

Improving the lattice axial vector current

International Nuclear Information System (INIS)

Horsley, R.; Perlt, H.; Schiller, A.; Zanotti, J.M.

2015-11-01

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.

Impact of protein and ligand impurities on ITC-derived protein-ligand thermodynamics.

Science.gov (United States)

Grüner, Stefan; Neeb, Manuel; Barandun, Luzi Jakob; Sielaff, Frank; Hohn, Christoph; Kojima, Shun; Steinmetzer, Torsten; Diederich, François; Klebe, Gerhard

2014-09-01

The thermodynamic characterization of protein-ligand interactions by isothermal titration calorimetry (ITC) is a powerful tool in drug design, giving valuable insight into the interaction driving forces. ITC is thought to require protein and ligand solutions of high quality, meaning both the absence of contaminants as well as accurately determined concentrations. Ligands synthesized to deviating purity and protein of different pureness were titrated by ITC. Data curation was attempted also considering information from analytical techniques to correct stoichiometry. We used trypsin and tRNA-guanine transglycosylase (TGT), together with high affinity ligands to investigate the effect of errors in protein concentration as well as the impact of ligand impurities on the apparent thermodynamics. We found that errors in protein concentration did not change the thermodynamic properties obtained significantly. However, most ligand impurities led to pronounced changes in binding enthalpy. If protein binding of the respective impurity is not expected, the actual ligand concentration was corrected for and the thus revised data compared to thermodynamic properties obtained with the respective pure ligand. Even in these cases, we observed differences in binding enthalpy of about 4kJ⋅mol(-1), which is considered significant. Our results indicate that ligand purity is the critical parameter to monitor if accurate thermodynamic data of a protein-ligand complex are to be recorded. Furthermore, artificially changing fitting parameters to obtain a sound interaction stoichiometry in the presence of uncharacterized ligand impurities may lead to thermodynamic parameters significantly deviating from the accurate thermodynamic signature. Copyright © 2014 Elsevier B.V. All rights reserved.

Trans and cis influences and effects in cobalamins and in their simple models.

Science.gov (United States)

De March, Matteo; Demitri, Nicola; Geremia, Silvano; Hickey, Neal; Randaccio, Lucio

2012-11-01

The interligand interactions in coordination compounds have been principally interpreted in terms of cis and trans influences and effects, which can be defined as the ability of a ligand X to affect the bond of another ligand, cis or trans to X, to the metal. This review analyzes these effects/influences in cobalamins (XCbl) and their simple models cobaloximes, LCo(chel)X. Important properties of these complexes, such as geometry, stability, and reactivity, can be rationalized in terms of steric and electronic factors of the ligands. Experimental evidence of normal and inverse trans influence is described in alkylcobaloximes for the first time. The study of simple B(12) models has complemented that on the more complex cobalamins, with particular emphasis on the properties of the axial L-Co-X moiety. Some of the conclusions reached for the axial fragment of simple models have also been qualitatively detected in cobalamins and have furnished new insight into the as yet unestablished mechanism for the homolytic cleavage of the Co - C bond in the AdoCbl-based enzymes. Copyright © 2012 Elsevier Inc. All rights reserved.

Effects of a novel, selective, sigma1-ligand, MS-377, on phencyclidine-induced behaviour.

Science.gov (United States)

Takahashi, S; Takagi, K; Horikomi, K

2001-07-01

Phencyclidine (PCP)-induced head-weaving is inhibited by a novel selective sigma1-ligand, (R)-(+)-1-(4-chlorophenyl)-3-[4-(2-methoxyethyl)piperazin-1-yl]methyl-2-pyrrolidinone L-tartrate (MS-377), but not by dopamine D2 antagonists. In the present study, we examined the effects of two potent and selective sigma1-ligands, MS-377 and N,N-dipropyl-2-(4-methoxy-3-(2-phenylethoxy)phenyl) ethylamine (NE-100), on PCP-induced rearing behaviour, hyperlocomotion and ataxia in comparison with the currently available antipsychotic agents with affinity for D2 receptors, haloperidol, sultopride and risperidone. Male Wistar rats or ddY mice were administered MS-377, NE-100, haloperidol, sultopride or risperidone, and PCP was administered 60 min later (in the case of NE-100 10 min later). Rearing behaviour, hyperlocomotion and ataxia were examined 10 min after PCP administration. MS-377, haloperidol, sultopride and risperidone dose-dependently inhibited PCP-induced rearing and hyperlocomotion, but did not antagonize PCP-induced ataxia. In contrast, the other selective sigma1-ligand, NE-100, did not affect any of the PCP-induced behaviour patterns in this study. These results suggest that there are at least two types of ligands for sigma1-receptors and that some sigma1-ligands, including MS-377, have more comprehensive effects against PCP-induced abnormal behaviour than other sigma1-ligands or D2 antagonists.

Prediction of ligand effects in platinum-amyloid-β coordination.

Science.gov (United States)

Turner, Matthew; Deeth, Robert J; Platts, James A

2017-08-01

Ligand field molecular mechanics (LFMM) and semi-empirical Parametric Model 7 (PM7) methods are applied to a series of six Pt II -Ligand systems binding to the N-terminal domain of the amyloid-β (Aβ) peptide. Molecular dynamics using a combined LFMM/Assisted Model Building with Energy Refinement (AMBER) approach is used to explore the conformational freedom of the peptide fragment, and identifies favourable platinum binding modes and peptide conformations for each ligand investigated. Platinum coordination is found to depend on the nature of the ligand, providing evidence that binding mode may be controlled by suitable ligand design. Boltzmann populations at 310K indicate that each Pt-Aβ complex has a small number of thermodynamically accessible states. Ramachandran maps are constructed for the sampled Pt-Aβ conformations and secondary structural analysis of the obtained complex structures is performed and contrasted with the free peptide; coordination of these platinum complexes disrupts existing secondary structure in the Aβ peptide and promotes formation of ligand-specific turn-type secondary structure. Copyright © 2017 Elsevier Inc. All rights reserved.

Development of submersible axial pump for wastewater

Energy Technology Data Exchange (ETDEWEB)

Yun, Jeong Eui [Kangwon Nat' l Univ., Chuncheon (Korea, Republic of)

2013-02-15

This study was performed to develop a high efficiency submersible axial pump for concentration wastewater treatment. To do this, we simulated the effect of some parameters such as the axial twist angle of a blade({beta}), the radial twist angle of a blade({alpha}) and the length of a blade ({iota}) on pump efficiency using commercial code, ANSYS CFX and BladeGen. The results showed that the axial twist angle of a blade({beta}) was the most sensible parameter on the pump efficiency. And the pump efficiency had a maximum at {beta}=20.deg, {alpha}=110.deg and {iota}=240mm.

Effect of urea on protein-ligand association.

Science.gov (United States)

Stepanian, Lora; Son, Ikbae; Chalikian, Tigran V

2017-12-01

We combine experimental and theoretical approaches to investigate the influence of a cosolvent on a ligand-protein association event. We apply fluorescence measurements to determining the affinity of the inhibitor tri-N-acetylglucosamine [(GlcNAc) 3 ] for lysozyme at urea concentrations ranging from 0 to 8M. Notwithstanding that, at room temperature and neutral pH, lysozyme retains its native conformation up to the solubility limit of urea, the affinity of (GlcNAc) 3 for the protein steadily decreases as the concentration of urea increases. We analyze the urea dependence of the binding free energy within the framework of a simplified statistical thermodynamics-based model that accounts for the excluded volume effect and direct solute-solvent interactions. The analysis reveals that the detrimental action of urea on the inhibitor-lysozyme binding originates from competition between the free energy contributions of the excluded volume effect and direct solute-solvent interactions. The free energy contribution of direct urea-solute interactions narrowly overcomes the excluded volume contribution thereby resulting in urea weakening the protein-ligand association. More broadly, the successful application of the simple model employed in this work points to the possibility of its use in quantifying the stabilizing/destabilizing action of individual cosolvents on biochemical folding and binding reactions. Copyright © 2016 Elsevier B.V. All rights reserved.

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

International Nuclear Information System (INIS)

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

2016-01-01

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. - Highlights: • EGF, HB-EGF, TGF-α, β-Cellulin are involved in the EGFR nuclear translocation. • Amphiregulin and epiregulin did not promote nuclear translocation of EGFR. • EGF, HB-EGF, TGF-α and β-Cellulin have a role in SkHep-1 cells migration. • EGFR ligands associated with better prognosis don't stimulate EGFR translocation.

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

Energy Technology Data Exchange (ETDEWEB)

Faria, Jerusa A.Q.A.; Andrade, Carolina de; Goes, Alfredo M. [Department of Biochemistry and Immunology, Universidade Federal de Minas Gerais, Av. Antonio Carlos, 6627, Belo Horizonte, MG, 31270-901 (Brazil); Rodrigues, Michele A. [Department of Biochemistry and Immunology, Universidade Federal de Minas Gerais, Av. Antonio Carlos, 6627, Belo Horizonte, MG, 31270-901 (Brazil); Department of General Pathology, Universidade Federal de Minas Gerais, Av. Antonio Carlos, 6627, Belo Horizonte, MG, 31270-901 (Brazil); Gomes, Dawidson A., E-mail: dawidson@ufmg.br [Department of Biochemistry and Immunology, Universidade Federal de Minas Gerais, Av. Antonio Carlos, 6627, Belo Horizonte, MG, 31270-901 (Brazil)

2016-09-09

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. - Highlights: • EGF, HB-EGF, TGF-α, β-Cellulin are involved in the EGFR nuclear translocation. • Amphiregulin and epiregulin did not promote nuclear translocation of EGFR. • EGF, HB-EGF, TGF-α and β-Cellulin have a role in SkHep-1 cells migration. • EGFR ligands associated with better prognosis don't stimulate EGFR translocation.

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.

Cladding axial elongation models for FRAP-T6

International Nuclear Information System (INIS)

Shah, V.N.; Carlson, E.R.; Berna, G.A.

1983-01-01

This paper presents a description of the cladding axial elongation models developed at the Idaho National Engineering Laboratory (INEL) for use by the FRAP-T6 computer code in analyzing the response of fuel rods during reactor transients in light water reactors (LWR). The FRAP-T6 code contains models (FRACAS-II subcode) that analyze the structural response of a fuel rod including pellet-cladding-mechanical-interaction (PCMI). Recently, four models were incorporated into FRACAS-II to calculate cladding axial deformation: (a) axial PCMI, (b) trapped fuel stack, (c) fuel relocation, and (d) effective fuel thermal expansion. Comparisons of cladding axial elongation measurements from two experiments with the corresponding FRAP-T6 calculations are presented

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.

Research on a novel axial-flux magnetic-field-modulated brushless double-rotor machine with low axial force and high efficiency

Directory of Open Access Journals (Sweden)

Chengde Tong

2017-05-01

Full Text Available The axial-flux magnetic-field-modulated brushless double-rotor machine (MFM-BDRM is a possible alternative as a power-split device for hybrid electric vehicles (HEVs. However, the existence of large axial force may lead to assembly problems and rich inner air-gap harmonics could result in high PM loss and low efficiency. This paper proposes a novel axial-flux MFM-BDRM with improved PM rotor structure. 2-D analytical method to predict the magnetic-field distribution of the proposed MFM-BDRM is developed and the design procedure of the proposed machine is illustrated. The impact of key geometrical parameters on axial force and torque is investigated. To evaluate the advantage of the proposed machine, a comparison is made with a conventional one with respect to electromagnetic performances. Results show that the proposed machine is effective in reducing PM eddy loss and axial force by 60% and 35%, respectively.

Effect of axial length on laser spot size during photodynamic therapy: an experimental study in monkeys.

Science.gov (United States)

Kondo, Mineo; Ito, Yasuki; Miyata, Kentaro; Kondo, Nagako; Ishikawa, Kohei; Terasaki, Hiroko

2006-01-01

To investigate the effect of shorter axial length on the laser spot size and laser energy during photodynamic therapy (PDT) in monkeys. Experimental study with four rhesus monkeys. PDT was performed on the normal retina of monkeys whose ocular axial lengths are shorter (19.55 to 20.25 mm) than that of humans. After the PDT, the eyes were enucleated, and the diameter of the irradiated laser spot was measured with a microcaliper. The area of actual laser spot was only 0.56 to 0.61 times of the planned area, which indicated that the laser energy/area was 1.64 to 1.78 times more intense than planned initially. These results are the in vivo demonstration that the diameter of PDT laser spot is smaller for eyes with shorter axial lengths.

Nanocrystalline Axially Bridged Iron Phthalocyanine Polymeric Conductor: (μ-Thiocyanato(phthalocyaninatoiron(III

Directory of Open Access Journals (Sweden)

Eiza Shimizu

2016-01-01

Full Text Available Skewered Iron(III phthalocyanine conducting polymer can be constructed with the utilization of axial thiocyanato ligands ((μ-thiocyanato(phthalocyaninatoiron(III; (FeIII(Pc(SCNn thereby creating additional avenues for electron transport through a linear SCN bridge, apart from the intermolecular π-π orbital overlap between the Pc molecules. In this paper, we report on the conversion of bulk FeIII(Pc(SCNn polymeric organic conductor into crystalline nanostructures through horizontal vapor phase growth process. The needle-like nanostructures are deemed to provide more ordered and, thus, more π-π interactive interskewer FeIII(Pc(SCNn polymer orientation, resulting in a twofold increase of its electrical conductivity per materials density unit.

Meissner effect for axially symmetric charged black holes

Science.gov (United States)

Gürlebeck, Norman; Scholtz, Martin

2018-04-01

In our previous work [N. Gürlebeck and M. Scholtz, Phys. Rev. D 95, 064010 (2017), 10.1103/PhysRevD.95.064010], we have shown that electric and magnetic fields are expelled from the horizons of extremal, stationary and axially symmetric uncharged black holes; this is called the Meissner effect for black holes. Here, we generalize this result in several directions. First, we allow that the black hole carries charge, which requires a generalization of the definition of the Meissner effect. Next, we introduce the notion of almost isolated horizons, which is weaker than the usual notion of isolated horizons, since the geometry of the former is not necessarily completely time independent. Moreover, we allow the horizon to be pierced by strings, thereby violating the usual assumption on the spherical topology made in the definition of the weakly isolated horizon. Finally, we spell out in detail all assumptions entering the proof and show that the Meissner effect is an inherent property of black holes even in full nonlinear theory.

Effective axial-vector strength and β-decay systematics

Science.gov (United States)

Delion, D. S.; Suhonen, J.

2014-09-01

We use the weak axial-vector coupling strength g_{\\text{A}} as a key parameter to reproduce simultaneously the available data for both the Gamow-Teller \\beta^- and \\beta^+/\\text{EC} decay rates in nine triplets of isobars with mass numbers A=70,78,100,104,106,110,116,128,130 . We use the proton-neutron quasiparticle random-phase approximation (pnQRPA) with schematic dipole interaction containing particle-particle and particle-hole parts with mass-dependent strengths. Our analysis points to a strongly quenched effective value g_{\\text{A}}\\approx 0.3 , with a relative error of 28%. We then perform a systematic computation of 218 experimentally known \\beta^- and \\beta^+/\\text{EC} decays with quite a remarkable success. The presently extracted value of g_{\\text{A}} should be taken as an effective one, specific for a given nuclear theory framework. Present studies suggest that the effective g_{\\text{A}} is suitable for the description of decay transitions to 1^+ states at moderate excitation, below the Gamow-Teller giant resonance region.

Sampling protein motion and solvent effect during ligand binding

Science.gov (United States)

Limongelli, Vittorio; Marinelli, Luciana; Cosconati, Sandro; La Motta, Concettina; Sartini, Stefania; Mugnaini, Laura; Da Settimo, Federico; Novellino, Ettore; Parrinello, Michele

2012-01-01

An exhaustive description of the molecular recognition mechanism between a ligand and its biological target is of great value because it provides the opportunity for an exogenous control of the related process. Very often this aim can be pursued using high resolution structures of the complex in combination with inexpensive computational protocols such as docking algorithms. Unfortunately, in many other cases a number of factors, like protein flexibility or solvent effects, increase the degree of complexity of ligand/protein interaction and these standard techniques are no longer sufficient to describe the binding event. We have experienced and tested these limits in the present study in which we have developed and revealed the mechanism of binding of a new series of potent inhibitors of Adenosine Deaminase. We have first performed a large number of docking calculations, which unfortunately failed to yield reliable results due to the dynamical character of the enzyme and the complex role of the solvent. Thus, we have stepped up the computational strategy using a protocol based on metadynamics. Our approach has allowed dealing with protein motion and solvation during ligand binding and finally identifying the lowest energy binding modes of the most potent compound of the series, 4-decyl-pyrazolo[1,5-a]pyrimidin-7-one. PMID:22238423

Numerical study about the effect of the low Reynolds number on the performance in an axial compressor

International Nuclear Information System (INIS)

Choi, Min Suk; Baek, Je Hyun; Chung, Hee Taeg; Oh, Seong Hwan; Ko, Han Young

2008-01-01

A three-dimensional computation was conducted to understand effects of the low Reynolds number on the performance in a low-speed axial compressor at the design condition. The low Reynolds number can originates from the change of the air density because it decreases along the altitude in the troposphere. The performance of the axial compressor such as the static pressure rise was diminished by the separation on the suction surface with full span and the boundary layer on the hub, which were caused by the low Reynolds number. The total pressure loss at the low Reynolds number was found to be greater than that at the reference Reynolds number at the region from the hub to 85% span. Total pressure loss was scrutinized through three major loss categories in a subsonic axial compressor such as the profile loss, the tip leakage loss and the endwall loss using Denton's loss model, and the effects of the low Reynolds number on the performance were analyzed in detail

Numerical study about the effect of the low Reynolds number on the performance in an axial compressor

Energy Technology Data Exchange (ETDEWEB)

Choi, Min Suk; Baek, Je Hyun [Pohang University of Science and Technology, Pohang (Korea, Republic of); Chung, Hee Taeg [Gyeongsang National University, Jinju (Korea, Republic of); Oh, Seong Hwan; Ko, Han Young [Agency for Defense Development, Daejeon (Korea, Republic of)

2008-02-15

A three-dimensional computation was conducted to understand effects of the low Reynolds number on the performance in a low-speed axial compressor at the design condition. The low Reynolds number can originates from the change of the air density because it decreases along the altitude in the troposphere. The performance of the axial compressor such as the static pressure rise was diminished by the separation on the suction surface with full span and the boundary layer on the hub, which were caused by the low Reynolds number. The total pressure loss at the low Reynolds number was found to be greater than that at the reference Reynolds number at the region from the hub to 85% span. Total pressure loss was scrutinized through three major loss categories in a subsonic axial compressor such as the profile loss, the tip leakage loss and the endwall loss using Denton's loss model, and the effects of the low Reynolds number on the performance were analyzed in detail.

Synthesis of freestanding water-soluble indium oxide nanocrystals capped by alanine nitric acid via ligand exchange for thin film transistors and effects of ligands on the electrical properties

International Nuclear Information System (INIS)

Choi, Jin-Kyu; Koh, Ye-Seul; Jeong, Hyun-Dam

2015-01-01

We demonstrate synthesis of freestanding water-soluble indium oxide nanocrystals (In 2 O 3 NCs) by ligand exchange to β-alanine nitric acid (Ala·HNO 3 ) and its application for active channel layer in thin film transistors (TFTs), with investigation of the effect of curing temperatures on the TFT properties in terms of thermal behaviour of the ligand molecules at 150, 300, and 350 °C. After ligand exchange from long alkyl ligand (myristic acid, MA) to short Ala·HNO 3 , the mobility of NC TFTs cured at 150 °C increased by over 1 order of magnitude, from 1.3 × 10 −4 cm 2 V -1 s −1 to 4.5 × 10 −3 cm 2 V -1 s −1 , due to enhanced tunnelling rate (Γ) between adjective NCs. Higher curing temperatures such as 300 and 350 °C, inducing thermal decomposition of the organic ligands, led to further enhancement of the mobility, particularly up to 2.2 cm 2 V -1 s −1 for the In 2 O 3 NC-Ala·HNO 3 TFT cured at 350 °C. It is also found that the ligand exchange of In 2 O 3 NC in acidic condition (e.g. HNO 3 ) would be simple and effective to reduce the surface defects by surface etching, which may lead to better device performances. - Graphical abstract: Display Omitted - Highlights: • Freestanding water-soluble In 2 O 3 nanocrystals (NCs) were synthesized by ligand exchange. • Thin film transistors (TFTs) of colloidal NCs were fabricated by spin-coating method. • Water-soluble In 2 O 3 NC TFTs showed higher mobilities due to shorter ligand length. • Surface defects of NCs were notably reduced by surface etching during ligand exchange

Mean Stress Effect on the Axial Fatigue Strength of DIN 34CrNiMo6 Quenched and Tempered Steel

Directory of Open Access Journals (Sweden)

Luis Pallarés-Santasmartas

2018-03-01

Full Text Available The present study consists of a theoretical and experimental investigation of the effect of axial mean stresses on the high cycle fatigue behaviour of DIN 34CrNiMo6 high strength steel in quenched and tempered conditions. The axial S-N curves under 4 different stresses ratios were obtained. Experimental results show that increasing the value of the tension mean stresses gradually reduces the axial stress amplitude the material can withstand without failure. Moreover, the compressive mean stresses show a beneficial effect in terms of the axial fatigue strength, resulting in a non-symmetrical Haigh diagram. A historic review of the axial mean stress effect is presented, showing the shape of the Haigh diagrams for ductile metals and presenting the most-known empirical and physical theories. The results for this steel are compared with the physical theories of Findley based on the critical plane; the Froustey’s and Marin’s methods, based on energetic theories; and the Crossland invariants method based on the Gough’s theory of fatigue damage. Taking into account the experimental results, a physical fatigue function based on energetic considerations is proposed. Its application to the fatigue case with mean stresses can be interpreted in terms of a balance of elastic energies of distortion and volume change. Macro-analyses of specimen fracture appearance were conducted in order to obtain the fracture characteristics for different mean stress values.

Microscopic Measurements of Axial Accumulation of Red Blood Cells in Capillary Flows Effects of Deformability

Science.gov (United States)

Sasaki, Takahiro; Seki, Junji; Itano, Tomoaki; Sugihara-Seki, Masako

2017-11-01

In the microcirculation, red blood cells (RBCs) are known to accumulate in the region near the central axis of microvessels, which is called the ``axial accumulation''. Although this behavior of RBCs is considered to originate from high deformability of RBCs, there have been few experimental studies on the mechanism. In order to elucidate the effect of RBC deformability on the axial accumulation, we measured the cross-sectional distributions of RBCs flowing through capillary tubes with a high spatial resolution by a newly devised observation system for intact and softened RBCs as well as hardened RBCs to various degrees. It was found that the intact and softened RBCs are concentrated in the small area centered on the tube axis, whereas the hardened RBCs are dispersed widely over the tube cross section dependent on the degree of hardness. These results demonstrate clearly the essential role of the deformability of RBCs in the ``axial accumulation'' of RBCs. JSPS KAKENHI Grant Number 17H03176, Kansai University ORDIST group funds.

Axial nucleon form factors from lattice QCD

International Nuclear Information System (INIS)

Alexandrou, C.; Brinet, M.; Carbonell, J.; Harraud, P. A.; Papinutto, M.; Constantinou, M.; Guichon, P.; Jansen, K.; Korzec, T.

2011-01-01

We present results on the nucleon axial form factors within lattice QCD using two flavors of degenerate twisted mass fermions. Volume effects are examined using simulations at two volumes of spatial length L=2.1 fm and L=2.8 fm. Cut-off effects are investigated using three different values of the lattice spacings, namely a=0.089 fm, a=0.070 fm and a=0.056 fm. The nucleon axial charge is obtained in the continuum limit and chirally extrapolated to the physical pion mass enabling comparison with experiment.

Evaluation of several two-step scoring functions based on linear interaction energy, effective ligand size, and empirical pair potentials for prediction of protein-ligand binding geometry and free energy.

Science.gov (United States)

Rahaman, Obaidur; Estrada, Trilce P; Doren, Douglas J; Taufer, Michela; Brooks, Charles L; Armen, Roger S

2011-09-26

The performances of several two-step scoring approaches for molecular docking were assessed for their ability to predict binding geometries and free energies. Two new scoring functions designed for "step 2 discrimination" were proposed and compared to our CHARMM implementation of the linear interaction energy (LIE) approach using the Generalized-Born with Molecular Volume (GBMV) implicit solvation model. A scoring function S1 was proposed by considering only "interacting" ligand atoms as the "effective size" of the ligand and extended to an empirical regression-based pair potential S2. The S1 and S2 scoring schemes were trained and 5-fold cross-validated on a diverse set of 259 protein-ligand complexes from the Ligand Protein Database (LPDB). The regression-based parameters for S1 and S2 also demonstrated reasonable transferability in the CSARdock 2010 benchmark using a new data set (NRC HiQ) of diverse protein-ligand complexes. The ability of the scoring functions to accurately predict ligand geometry was evaluated by calculating the discriminative power (DP) of the scoring functions to identify native poses. The parameters for the LIE scoring function with the optimal discriminative power (DP) for geometry (step 1 discrimination) were found to be very similar to the best-fit parameters for binding free energy over a large number of protein-ligand complexes (step 2 discrimination). Reasonable performance of the scoring functions in enrichment of active compounds in four different protein target classes established that the parameters for S1 and S2 provided reasonable accuracy and transferability. Additional analysis was performed to definitively separate scoring function performance from molecular weight effects. This analysis included the prediction of ligand binding efficiencies for a subset of the CSARdock NRC HiQ data set where the number of ligand heavy atoms ranged from 17 to 35. This range of ligand heavy atoms is where improved accuracy of predicted ligand

Evaluation of efficiency of axial profiling in WWER-440 fuel assemblies

International Nuclear Information System (INIS)

Ananjev, Yu. A.; Kurakin, K. Yu.; Artemov, V.G.; Ivanov, A.S.

2005-01-01

The present report deals with consideration of fuel enrichment axial profiling in WWER-440 assemblies. The study is performed on improving the effectiveness of fuel utilization using the example of implementing the axial profiling in the assemblies of the second generation. For simulation of fuel loadings the computer code package SAPFIR 9 5 and RC is used that allows for correct consideration of specific features of assemblies design changes. The methodical approach to assessment of effectiveness of implementing the axial profiling is considered with the use of capabilities of the mentioned code package. In conclusion the recommendations are given on using the fuel enrichment axial profiling in WWER-440 assemblies (Authors)

Effects of axial gap and nozzle distribution on aerodynamic forces of a supersonic partial-admission turbine

Directory of Open Access Journals (Sweden)

Jinpeng JIANG

2017-12-01

Full Text Available The turbine in an LH2/LOX rocket engine is designed as a two-stage supersonic partial-admission turbine. Three-dimensional steady and unsteady simulations were conducted to analyze turbine performance and aerodynamic forces on rotor blades. Different configurations were employed to investigate the effects of the axial gap and nozzle distribution on the predicted performance and aerodynamic forces. Rotor blades experience unsteady aerodynamic forces because of the partial admission. Aerodynamic forces show periodicity in the admission region, and are close to zero after leaving the admission region. The unsteady forces in frequency domain indicate that components exist in a wide frequency region, and the admission passing frequency is dominant. Those multiples of the rotational frequency which are multiples of the nozzle number in a full-admission turbine are notable components. Results show that the turbine efficiency decreases as the axial gap between nozzles and the 1st stage rotor (rotor 1 increases. Fluctuation of the circumferential aerodynamic force on rotor 1 blades decreases with the axial gap increasing. The turbine efficiency decreases as the circumferential spacing between nozzles increases. Fluctuations of the circumferential and axial aerodynamic forces increase as the circumferential spacing increases. As for the non-equidistant nozzle distribution, it produces similar turbine performance and amplitude-frequency characteristics of forces to those of the normal configuration, when the mean spacing is equal to that of the normal case. Keywords: Aerodynamic force, Axial gap, Computational fluid dynamics (CFD, Nozzle distribution, Partial admission, Turbine

Conservative axial burnup distributions for actinide-only burnup credit

International Nuclear Information System (INIS)

Kang, C.; Lancaster, D.

1997-11-01

Unlike the fresh fuel approach, which assumes the initial isotopic compositions for criticality analyses, any burnup credit methodology must address the proper treatment of axial burnup distributions. A straightforward way of treating a given axial burnup distribution is to segment the fuel assembly into multiple meshes and to model each burnup mesh with the corresponding isotopic compositions. Although this approach represents a significant increase in modeling efforts compared to the uniform average burnup approach, it can adequately determine the reactivity effect of the axial burnup distribution. A major consideration is what axial burnup distributions are appropriate for use in light of many possible distributions depending on core operating conditions and histories. This paper summarizes criticality analyses performed to determine conservative axial burnup distributions. The conservative axial burnup distributions presented in this paper are included in the Topical Report on Actinide-Only Burnup Credit for Pressurized Water Reactor Spent Nuclear Fuel Packages, Revision 1 submitted in May 1997 by the US Department of Energy (DOE) to the US Nuclear Regulatory Commission (NRC). When approved by NRC, the conservative axial burnup distributions may be used to model PWR spent nuclear fuel for the purpose of gaining actinide only burnup credit

Radial loads and axial thrusts on centrifugal pumps

International Nuclear Information System (INIS)

Anon.

1986-01-01

The proceedings of a seminar organised by the Power Industries Division of the IMechE are presented in this text. Complete contents: Review of parameters influencing hydraulic forces on centrifugal impellers; The effect of fluid forces at various operation conditions on the vibrations of vertical turbine pumps; A review of the pump rotor axial equilibrium problem - some case studies; Dynamic hydraulic loading on a centrifugal pump impeller; Experimental research on axial thrust loads of double suction centrifugal pumps; A comparison of pressure distribution and radial loads on centrifugal pumps; A theoretical and experimental investigation of axial thrusts within a multi-stage centrifugal pump

Individual particle motion and the effect of scattering in an axially symmetric magnetic field

Energy Technology Data Exchange (ETDEWEB)

Garren, A; Riddell, R J; Smith, L; Henrich, L R [Radiation Laboratory, University of California, Berkeley, CA (United States); Bing, G; Northrop, T G; Roberts, J E [Radiation Laboratory, University of California, Livermore, CA (United States)

1958-07-01

The possibility of confining charged particles with magnetic mirrors has long been recognized. A mirror field has axial symmetry and a magnitude that increases along the axis away from a central region in which the particles are to be contained. Heretofore, the likelihood of confinement has been based on the approximate invariance of the magnetic moment as described by Alfven. If the magnetic moment of a particle with given energy is too small the particle escapes axially through the mirror. The moment can become small because it is not a rigorous constant of the motion or because of Coulomb scattering of the particle. Both these effects have been studied; the first by analytic and numerical methods and the second by numerical solution of the Fokker- Planck equation.

Evaluation of electromagnetic shielding effectiveness of multi-axial ...

Indian Academy of Sciences (India)

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 ...

Crystal structure of di-μ-chlorido-bis[dichloridobis(methanol-κOiridium(III] dihydrate: a surprisingly simple chloridoiridium(III dinuclear complex with methanol ligands

Directory of Open Access Journals (Sweden)

Joseph S. Merola

2015-05-01

Full Text Available The reaction between IrCl3·xH2O in methanol led to the formation of small amounts of the title compound, [Ir2Cl6(CH3OH4]·2H2O, which consists of two IrCl4O2 octahedra sharing an edge via chloride bridges. The molecule lies across an inversion center. Each octahedron can be envisioned as being comprised of four chloride ligands in the equatorial plane with methanol ligands in the axial positions. A lattice water molecule is strongly hydrogen-bonded to the coordinating methanol ligands and weak interactions with coordinating chloride ligands lead to the formation of a three-dimensional network. This is a surprising structure given that, while many reactions of iridium chloride hydrate are carried out in alcoholic solvents, especially methanol and ethanol, this is the first structure of a chloridoiridium compound with only methanol ligands.

Synthesis of freestanding water-soluble indium oxide nanocrystals capped by alanine nitric acid via ligand exchange for thin film transistors and effects of ligands on the electrical properties

Energy Technology Data Exchange (ETDEWEB)

Choi, Jin-Kyu; Koh, Ye-Seul; Jeong, Hyun-Dam, E-mail: hdjeong@chonnam.ac.kr

2015-07-15

We demonstrate synthesis of freestanding water-soluble indium oxide nanocrystals (In{sub 2}O{sub 3} NCs) by ligand exchange to β-alanine nitric acid (Ala·HNO{sub 3}) and its application for active channel layer in thin film transistors (TFTs), with investigation of the effect of curing temperatures on the TFT properties in terms of thermal behaviour of the ligand molecules at 150, 300, and 350 °C. After ligand exchange from long alkyl ligand (myristic acid, MA) to short Ala·HNO{sub 3}, the mobility of NC TFTs cured at 150 °C increased by over 1 order of magnitude, from 1.3 × 10{sup −4} cm{sup 2}V{sup -1}s{sup −1} to 4.5 × 10{sup −3} cm{sup 2}V{sup -1}s{sup −1}, due to enhanced tunnelling rate (Γ) between adjective NCs. Higher curing temperatures such as 300 and 350 °C, inducing thermal decomposition of the organic ligands, led to further enhancement of the mobility, particularly up to 2.2 cm{sup 2}V{sup -1}s{sup −1} for the In{sub 2}O{sub 3} NC-Ala·HNO{sub 3} TFT cured at 350 °C. It is also found that the ligand exchange of In{sub 2}O{sub 3} NC in acidic condition (e.g. HNO{sub 3}) would be simple and effective to reduce the surface defects by surface etching, which may lead to better device performances. - Graphical abstract: Display Omitted - Highlights: • Freestanding water-soluble In{sub 2}O{sub 3} nanocrystals (NCs) were synthesized by ligand exchange. • Thin film transistors (TFTs) of colloidal NCs were fabricated by spin-coating method. • Water-soluble In{sub 2}O{sub 3} NC TFTs showed higher mobilities due to shorter ligand length. • Surface defects of NCs were notably reduced by surface etching during ligand exchange.

Effect of heated length on the Critical Heat Flux of subcooled flow boiling. 2. Effective heated length under axially nonuniform heating condition

International Nuclear Information System (INIS)

Kinoshita, Hidetaka; Yoshida, Takuya; Nariai, Hideki; Inasaka, Fujio

1998-01-01

Effect of heated length on the Critical Heat Flux (CHF) of subcooled flow boiling with water was experimentally investigated by using direct current heated tube made of stainless steel a part of whose wall thickness was axially cut for realizing nonuniform heat flux condition. The higher enhancement of the CHF was derived for shorter tube length. The effective heated length was determined for the tube under axially nonuniform heat flux condition. When the lower heat flux part below the Net Vapor Generation (NVG) heat flux exists at the middle of tube length, then the effective heated length becomes the tube length downstream the lower heat flux parts. However, when the lower heat flux part is above the NVG, then the effective heated length is full tube length. (author)

Photophysical properties of a novel axially substituted tetra-α-(pentyloxy) Titanium(IV) Phthalocyanine - Hematoxylin

Science.gov (United States)

Jiang, Yufeng; Lv, Huafei; Yu, Xinxin; Pan, Sujuan; Zhang, Tiantian; Huang, Yide; Wang, Yuhua; Xie, Shusen; Yang, Hongqin; Peng, Yiru

2017-06-01

Metal phthalocyanines (MPcs) are a very important class of widespread application compounds. They are not only used as dyes but also used as catalysts, data storage, electron charge carriers in photocopiers, photoconductors in chemical sensors, and photo-antenna devices in photosysthesis, photovoltaic cells. A particular application of Pcs is that it was used as a photosensitizers (PS) for treatment of certain cancer by photodynamic therapy of cancer and non-cancer diseases. However, the molecular aggregation of phthalocyanines, which is an intrinsic property of these large π-π conjugated systems, provides an efficient non-radioactive energy relaxation pathway, thereby shortening the excited state lifetimes, and reducing the photosensitizing and target efficiency. To overcome these problems, the introduction of axial ligands to phthalocyanine can prevent the formation of aggregation to some extend. In this paper, hematoxylin axially substituted tetra-α-(pentoxy) titanium (IV) phthalocyanine (TiPc(OC5H11)4-Hematoxylin) were characterized by elemental analysis, IR, 1H NMR, UV-Vis, fluorescence spectra. No obviously Q band change was observed after the hematoxylin was substituted at the peripheral position of substituted phthalocyanine ring. Because of the rigidity structure of the hematoxylin, the fluorescence intensity of hematoxylin peripheral substituted phthalocyanine decreased compared with free substituted phthalocyanines. The fluorescence lifetimes of axially substituted phthalocyanine was fitted to be 3.613 ns. This compound may be considered as a promising photosensitizer for PDT.

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.

Effect of the strange axial form factor on structure functions for neutral current neutrino scattering in the quasielastic region

International Nuclear Information System (INIS)

Kim, Kyungsik

2011-01-01

We study the effect of the strange axial form factor on various structure functions for the neutral reaction of neutrino-nucleus scattering in the quasielastic region within the framework of a relativistic single particle model. We use 12 C as the target nucleus, and the incident neutrino energy range is between 150 MeV and 1.5 GeV. The structure functions are extracted at a fixed three momentum transfer and energy transfer by using the intrinsic helicity of neutrino. While the effect of the strange axial form factor is very small, the effect on various structure functions is exhibited explicitly.

Computerised Axial Tomography (CAT)

Science.gov (United States)

1990-06-01

Ministry of’ Defence, Defence Research Information Centre, UK. Computerised Axial Tomography ( CAT ) Report Secufty C"uMiauion tide Onadtiicadon (U. R, Cor S...DRIC T 8485 COMPUTERISED AXIAL TOMOGRAPHY ( CAT ) F.P. GENTILE, F. SABETTA, V. TRO1* ISS R 78/4.Rome, 1.5 Mlarch 1978 (from Italian) B Distribution(f...dello Radiazioni ISSN 0390--6477 F.P. GENTILE, F. SABETTA. V. TROI Computerised Axial Tomography ( CAT ) March 15, 1978). This paper is a review of

Reactive control of subsonic axial fan noise in a duct.

Science.gov (United States)

Liu, Y; Choy, Y S; Huang, L; Cheng, L

2014-10-01

Suppressing the ducted fan noise at low frequencies without varying the flow capacity is still a technical challenge. This study examines a conceived device consisting of two tensioned membranes backed with cavities housing the axial fan for suppression of the sound radiation from the axial fan directly. The noise suppression is achieved by destructive interference between the sound fields from the axial fan of a dipole nature and sound radiation from the membrane via vibroacoustics coupling. A two-dimensional model with the flow effect is presented which allows the performance of the device to be explored analytically. The air flow influences the symmetrical behavior and excites the odd in vacuo mode response of the membrane due to kinematic coupling. Such an asymmetrical effect can be compromised with off-center alignment of the axial fan. Tension plays an important role to sustain the performance to revoke the deformation of the membrane during the axial fan operation. With the design of four appropriately tensioned membranes covered by a cylindrical cavity, the first and second blade passage frequencies of the axial fan can be reduced by at least 20 dB. The satisfactory agreement between experiment and theory demonstrates that its feasibility is practical.

Investigation of angular and axial smoothing of PET data

International Nuclear Information System (INIS)

Daube-Witherspoon, M.E.; Carson, R.E.

1996-01-01

Radial filtering of emission and transmission data is routinely performed in PET during reconstruction in order to reduce image noise. Angular smoothing is not typically done, due to the introduction of a non-uniform resolution loss; axial filtering is also not usually performed on data acquired in 2D mode. The goal of this paper was to assess the effects of angular and axial smoothing on noise and resolution. Angular and axial smoothing was incorporated into the reconstruction process on the Scanditronix PC2048-15B brain PET scanner. In-plane spatial resolution and noise reduction were measured for different amounts of radial and angular smoothing. For radial positions away from the center of the scanner, noise reduction and degraded tangential resolution with no loss of radial resolution were seen. Near the center, no resolution loss was observed, but there was also no reduction in noise for angular filters up to a 7 degrees FWHM. These results can be understood by considering the combined effects of smoothing projections across rows (angles) and then summing (backprojecting). Thus, angular smoothing is not optimal due to its anisotropic noise reduction and resolution degradation properties. However, uniform noise reduction comparable to that seen with radial filtering can be achieved with axial smoothing of transmission data. The axial results suggest that combined radial and axial transmission smoothing could lead to improved noise characteristics with more isotropic resolution degradation

The effect of forward skewed rotor blades on aerodynamic and aeroacoustic performance of axial-flow fan

Science.gov (United States)

Wei, Jun; Zhong, Fangyuan

Based on comparative experiment, this paper deals with using tangentially skewed rotor blades in axial-flow fan. It is seen from the comparison of the overall performance of the fan with skewed bladed rotor and radial bladed rotor that the skewed blades operate more efficiently than the radial blades, especially at low volume flows. Meanwhile, decrease in pressure rise and flow rate of axial-flow fan with skewed rotor blades is found. The rotor-stator interaction noise and broadband noise of axial-flow fan are reduced with skewed rotor blades. Forward skewed blades tend to reduce the accumulation of the blade boundary layer in the tip region resulting from the effect of centrifugal forces. The turning of streamlines from the outer radius region into inner radius region in blade passages due to the radial component of blade forces of skewed blades is the main reason for the decrease in pressure rise and flow rate.

Specific ability of sulfur-ligands on removal of 203Hg-labeled organomercury from hemoglobin in comparison with nitrogen-ligands

International Nuclear Information System (INIS)

Hojo, Yasuji; Sugiura, Yukio; Tanaka, Hisashi

1975-01-01

Removal of 203 Hg-labeled organomercurials, bound to sulfhydryl groups of hemoglobin, by various chelating agents was investigated by the use of equilibrium dialysis. Organomercurials employed were chlormerodrin, methylmercury, ethylmercury and phenylmercury compounds. Higher and more specific effects of the sulfur-ligands, such as penicillamine and glutathione, on removal of organomercurial were found as compared with those of the nitrogen-ligands such as EDTA, glycine and polymethylenediamines. Linear correlation was observed between the degree of organomercury elimination from hemoglobin and the stability constant (log K 1 ) of 1:1 organomercury complex in both the sulfur- and nitrogen-ligand systems and at the same value of log K 1 , the elimination-effect of sulfur-ligands was extremely greater than that of the nitrogen-ligands. The relationship between the average percentage of removal and the Taft's polar substituent constant of organic moiety of the metal was also linear among the organomercury compounds other than chlormerodrin. The average removal percentage by sulfur-ligands increased in the order, ethylmercury>methylmercury>phenylmercury, while that of the nitrogen-ligands was not different among the organomercurials investigated. In addition, direct ligand-exchange reaction between hemoglobin-SH and the ligand coordinating-atom (S or N) against organomercurials rather than Ssub(N2) reaction via the ternary complex, hemoglobin-S-RHg-ligand, is postulated. (auth.)

Aryl hydrocarbon receptor ligand effects in RBL2H3 cells

DEFF Research Database (Denmark)

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

2012-01-01

The aryl hydrocarbon receptor (AHR) mediates toxic effects of dioxin and xenobiotic metabolism. AHR has an emerging role in the immune system, but its physiological ligands and functional role in immunocytes remain poorly understood. Mast cells are immunocytes that are central to inflammatory...

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...... with applied axial loading. Disc height, lumbar lordosis, and DCSA were measured and the different positions were compared. RESULTS: In section 1, the only significant difference between positions was a reduced lumbar lordosis during standing when compared with lying (P = 0.04), most probably a consequence...

Periodicity effects of axial waves in elastic compound rods

DEFF Research Database (Denmark)

Nielsen, R. B.; Sorokin, S. V.

2015-01-01

Floquet analysis is applied to the Bernoulli-Euler model for axial waves in a periodic rod. Explicit asymptotic formulae for the stop band borders are given and the topology of the stop band pattern is explained. Eigenfrequencies of the symmetric unit cell are determined by the Phase-closure Prin......Floquet analysis is applied to the Bernoulli-Euler model for axial waves in a periodic rod. Explicit asymptotic formulae for the stop band borders are given and the topology of the stop band pattern is explained. Eigenfrequencies of the symmetric unit cell are determined by the Phase......-closure Principle, and their correspondence with stop band formation is shown. Steady-state and transient dynamics of a periodic rod of finite length are analysed numerically and the difference in structural response when excitation is done in either stop- or pass bands is demonstrated. A physical interpretation...

Xenon-induced axial power oscillations in the 400 MW PBMR

International Nuclear Information System (INIS)

Strydom, Gerhard

2008-01-01

The redistribution of the spatial xenon concentration in the 400 MW Pebble Bed Modular Reactor (PBMR) core has a non-linear, time-dependent feedback effect on the spatial power density during several types of operational transient events. Due to the inherent weak coupling that exists between the iodine and xenon formation and destruction rates, as well as the complicating effect of spatial variance in the thermal flux field, reactor cores have been analyzed for a number of decades for the occurrence and severity of xenon-induced axial power oscillations. Of specific importance is the degree of oscillation damping exhibited by the core during transients, which involves axial variations in the local power density. In this paper the TINTE reactor dynamics code is used to assess the stability of the current 400 MW PBMR core design with regard to axial xenon oscillations. The focus is mainly on the determination of the inherent xenon and power oscillation damping properties by utilizing a set of hypothetical control rod insertion transients at various power levels. The oscillation damping properties of two 100%-50%-100% load-follow transients, one of which includes the de-stabilizing axial effects of moving control rods, are also discussed in some detail. The study shows that, although first axial mode oscillations do occur in the 400 MW PBMR core, the inherent damping of these oscillations is high, and that none of the investigated load-follow transients resulted in diverging oscillations. It is also shown that the PBMR core exhibits no radial oscillation components for these xenon-induced axial power oscillations

Selectivity in ligand binding to uranyl compounds: A synthetic, structural, thermodynamic and computational study

Energy Technology Data Exchange (ETDEWEB)

Arnold, John [Univ. of California, Berkeley, CA (United States)

2015-01-21

The uranyl cation (UO₂²⁺) is the most abundant form of uranium on the planet. It is estimated that 4.5 billion tons of uranium in this form exist in sea water. The ability to bind and extract the uranyl cation from aqueous solution while separating it from other elements would provide a limitless source of nuclear fuel. A large body of research concerns the selective recognition and extraction of uranyl. A stable molecule, the cation has a linear O=U=O geometry. The short U-O bonds (1.78 Å) arise from the combination of uranium 5f/6d and oxygen 2p orbitals. Due to the oxygen moieties being multiply bonded, these sites were not thought to be basic enough for Lewis acidic coordination to be a viable approach to sequestration. The goal of this research is thus to broaden the coordination chemistry of the uranyl ion by studying new ligand systems via synthetic, structural, thermodynamic and computational methods. It is anticipated that this fundamental science will find use beyond actinide separation technologies in areas such as nuclear waste remediation and nuclear materials. The focus of this study is to synthesize uranyl complexes incorporating amidinate and guanidinate ligands. Both synthetic and computational methods are used to investigate novel equatorial ligand coordination and how this affects the basicity of the oxo ligands. Such an understanding will later apply to designing ligands incorporating functionalities that can bind uranyl both equatorially and axially for highly selective sequestration. Efficient and durable chromatography supports for lanthanide separation will be generated by (1) identifying robust peptoid-based ligands capable of binding different lanthanides with variable affinities, and (2) developing practical synthetic methods for the attachment of these ligands to Dowex ion exchange resins.

Selectivity in ligand binding to uranyl compounds: A synthetic, structural, thermodynamic and computational study

International Nuclear Information System (INIS)

Arnold, John

2015-01-01

The uranyl cation (UO 2 2+ ) is the most abundant form of uranium on the planet. It is estimated that 4.5 billion tons of uranium in this form exist in sea water. The ability to bind and extract the uranyl cation from aqueous solution while separating it from other elements would provide a limitless source of nuclear fuel. A large body of research concerns the selective recognition and extraction of uranyl. A stable molecule, the cation has a linear O=U=O geometry. The short U-O bonds (1.78 Å) arise from the combination of uranium 5f/6d and oxygen 2p orbitals. Due to the oxygen moieties being multiply bonded, these sites were not thought to be basic enough for Lewis acidic coordination to be a viable approach to sequestration. The goal of this research is thus to broaden the coordination chemistry of the uranyl ion by studying new ligand systems via synthetic, structural, thermodynamic and computational methods. It is anticipated that this fundamental science will find use beyond actinide separation technologies in areas such as nuclear waste remediation and nuclear materials. The focus of this study is to synthesize uranyl complexes incorporating amidinate and guanidinate ligands. Both synthetic and computational methods are used to investigate novel equatorial ligand coordination and how this affects the basicity of the oxo ligands. Such an understanding will later apply to designing ligands incorporating functionalities that can bind uranyl both equatorially and axially for highly selective sequestration. Efficient and durable chromatography supports for lanthanide separation will be generated by (1) identifying robust peptoid-based ligands capable of binding different lanthanides with variable affinities, and (2) developing practical synthetic methods for the attachment of these ligands to Dowex ion exchange resins.

Precautions against axial fan stall in reactor building to Tianwan NPP

International Nuclear Information System (INIS)

Liu Chunlong; Pei Junmin

2011-01-01

The paper introduces the mechanism and harm of rotating stall of axial fans, analyzes the necessity for prevention against axial fan stall in reactor building of Tianwan NPP, introduces the precautions, and then makes an assessment on anti-stall effect of flow separators. It can provide reference for model-selection or reconstruction of similar fans in power stations, and for operation and maintenance of axial fans. (authors)

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.

Secondary ligand-directed assembly of Co(II) coordination polymers based on a pyridine carboxylate ligand

International Nuclear Information System (INIS)

Cao, Ke-Li; Zhang, Yi-Ping; Cai, Yi-Ni; Xu, Xiao-Wei; Feng, Yun-Long

2014-01-01

To investigate the influence of hydrogen bonds and secondary ligands on the structures and properties of the resulting frameworks, five new Co(II) compounds have been synthesized by the reactions of Co(II) salts and 3,5-bis(pyridin-4-ylmethoxy)benzoic acid (HL) with four rationally selected dicarboxylic acid ligands. Without secondary ligand, we got one compound [CoL 2 (H 2 O) 2 ] n ·2nH 2 O (1), which possesses a 1D chain structure. In the presence of ancillary ligands, namely, 1,3-adamantanedicarboxylic acid (H 2 adbc), terephthalic acid (H 2 tpa), thiophene-2,5-dicarboxylic acid (H 2 tdc) and 1,4-benzenedithioacetic acid (H 2 bdtc), four 3D structures [Co 2 L 2 (adbc)] n ·nH 2 O (2), [Co 2 L 2 (tpa)] n (3), [Co 2 L 2 (tdc)] n (4), [Co 2 L 2 (bdtc)(H 2 O)] n (5) were obtained, respectively. It can be observed from the architectures of 1–5 that hydrogen bonds and secondary ligands both have great effects on the spatial connective fashions, resulting in the formation of various dimensional compounds. The XRPD, TGA data of title polymers and the magnetic properties for 2 and 5 have also been investigated. - Graphical abstract: The structural differences show that the ancillary ligands have great effects on the spatial connective fashions, resulting in the formation of various dimensional compounds. - Highlights: • Five new Co(II) coordination polymers have been synthesized by solvothermal reactions based on 3,5-bis(pyridin-4-ylmethoxy)benzoic acid (HL). • The long-flexible ligand (HL) is a good candidate to produce interpenetrating architectures. • The secondary dicarboxylic acid ligands play important roles in the spatial connective fashions and the formation of various dimensional compounds. • The magnetism studies show that both 2 and 5 exhibit antiferromagnetic interactions

Effect of Premolar Axial Wall Height on Computer-Aided Design/Computer-Assisted Manufacture Crown Retention.

Science.gov (United States)

Martin, Curt; Harris, Ashley; DuVall, Nicholas; Wajdowicz, Michael; Roberts, Howard Wayne

2018-03-28

To evaluate the effect of premolar axial wall height on the retention of adhesive, full-coverage, computer-aided design/computer-assisted manufacture (CAD/CAM) restorations. A total of 48 premolar teeth randomized into four groups (n = 12 per group) received all-ceramic CAD/CAM restorations with axial wall heights (AWH) of 3, 2, 1, and 0 mm and 16-degree total occlusal convergence (TOC). Specimens were restored with lithium disilicate material and cemented with self-adhesive resin cement. Specimens were loaded to failure after 24 hours. The 3- and 2-mm AWH specimens demonstrated significantly greater failure load. Failure analysis suggests a 2-mm minimum AWH for premolars with a TOC of 16 degrees. Adhesive technology may compensate for compromised AWH.

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.

Effect of cobratoxin binding on the normal mode vibration within acetylcholine binding protein.

Science.gov (United States)

Bertaccini, Edward J; Lindahl, Erik; Sixma, Titia; Trudell, James R

2008-04-01

Recent crystal structures of the acetylcholine binding protein (AChBP) have revealed surprisingly small structural alterations upon ligand binding. Here we investigate the extent to which ligand binding may affect receptor dynamics. AChBP is a homologue of the extracellular component of ligand-gated ion channels (LGICs). We have previously used an elastic network normal-mode analysis to propose a gating mechanism for the LGICs and to suggest the effects of various ligands on such motions. However, the difficulties with elastic network methods lie in their inability to account for the modest effects of a small ligand or mutation on ion channel motion. Here, we report the successful application of an elastic network normal mode technique to measure the effects of large ligand binding on receptor dynamics. The present calculations demonstrate a clear alteration in the native symmetric motions of a protein due to the presence of large protein cobratoxin ligands. In particular, normal-mode analysis revealed that cobratoxin binding to this protein significantly dampened the axially symmetric motion of the AChBP that may be associated with channel gating in the full nAChR. The results suggest that alterations in receptor dynamics could be a general feature of ligand binding.

Signatures for axial chromodynamics

International Nuclear Information System (INIS)

Pati, J.C.

1978-07-01

Within the context of basic left-right symmetry and the hypothesis of unification of weak, electromagnetic and strong forces at a mass level approximately equal to 10 4 -10 6 GeV, relatively light ''mass'' axial gluons, confined or liberated, must be postulated. The authors remark that the existence of such ''light'' axial gluons supplementing the familiar vector octet preserves the successes of QCD, both for deep inelastic processes and charmonium physics. Through the characteristic spin-spin force, generated by their exchange, they may even help resolve some of the discrepancies between vector QCD predictions and charmonium physics. The main remark of this note is that if colour is liberated, not only vector but also axial-vector gluons are produced in high-energy e - e + experiments, e.g. at PETRA and PEP, with fairly large cross-section. Distinctive decay modes of such liberated axial gluons are noted

An axial calculation method for accurate two-dimensional PWR core simulation

International Nuclear Information System (INIS)

Grimm, P.

1985-02-01

An axial calculation method, which improves the agreement of the multiplication factors determined by two- and three-dimensional PWR neutronic calculations, is presented. The axial buckling is determined at each time point so as to reproduce the increase of the leakage due to the flattening of the axial power distribution and the effect of the axial variation of the group constants of the fuel on the reactivity is taken into account. The results of a test example show that the differences of k-eff and cycle length between two- and three-dimensional calculations, which are unsatisfactorily large if a constant buckling is used, become negligible if the results of the axial calculation are used in the two-dimensional core simulation. (Auth.)

Continuous millennial decrease of the Earth's magnetic axial dipole

Science.gov (United States)

Poletti, Wilbor; Biggin, Andrew J.; Trindade, Ricardo I. F.; Hartmann, Gelvam A.; Terra-Nova, Filipe

2018-01-01

Since the establishment of direct estimations of the Earth's magnetic field intensity in the first half of the nineteenth century, a continuous decay of the axial dipole component has been observed and variously speculated to be linked to an imminent reversal of the geomagnetic field. Furthermore, indirect estimations from anthropologically made materials and volcanic derivatives suggest that this decrease began significantly earlier than direct measurements have been available. Here, we carefully reassess the available archaeointensity dataset for the last two millennia, and show a good correspondence between direct (observatory/satellite) and indirect (archaeomagnetic) estimates of the axial dipole moment creating, in effect, a proxy to expand our analysis back in time. Our results suggest a continuous linear decay as the most parsimonious long-term description of the axial dipole variation for the last millennium. We thus suggest that a break in the symmetry of axial dipole moment advective sources occurred approximately 1100 years earlier than previously described. In addition, based on the observed dipole secular variation timescale, we speculate that the weakening of the axial dipole may end soon.

Modernity: A new axial (era culture?

Directory of Open Access Journals (Sweden)

Wolfgang Schluchter

2017-10-01

Full Text Available The proposition of an axial age, lasting roughly from 800 to 200 B.C. and occurring in major civilizations (China, India, Near East independent of each other, first introduced by Alfred Weber and Karl Jaspers, then further developed by Robert Bellah and S. N. Eisenstadt among others, implied from the outset the question whether there has been a second axial age, leading to modernity, and if so, whether this second axial age consists in a secularization of the achievements of the first axial age. In this article it is argued that the notion of a second axial age is meaningful, but that the emergence of modernity can›t be accounted for in terms of secularization of the achievements of the first axial age. Rather, a new axial principle was institutionalized which separates the modern from the premodern world. This new principle is spelled out with reference to Hans Blumenberg, Charles Taylor and especially Max Weber. The emphasis is on the dialectics of disenchantment and the place of religion in a secular age

Inhibitory effect on hepatitis B virus in vitro by a peroxisome proliferator-activated receptor-γ ligand, rosiglitazone

International Nuclear Information System (INIS)

Wakui, Yuta; Inoue, Jun; Ueno, Yoshiyuki; Fukushima, Koji; Kondo, Yasuteru; Kakazu, Eiji; Obara, Noriyuki; Kimura, Osamu; Shimosegawa, Tooru

2010-01-01

Although chronic infection of hepatitis B virus (HBV) is currently managed with nucleot(s)ide analogues or interferon-α, 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 PPARα ligand, bezafibrate, and a PPARγ 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 PPARγ, reduced the suppressive effect of rosiglitazone on HBV. Moreover, rosiglitazone showed a synergistic effect on HBV replication with lamivudine or interferon-α-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.

Anisotropic yield surfaces in bi-axial cyclic plasticity

International Nuclear Information System (INIS)

Rider, R.J.; Harvey, S.J.; Breckell, T.H.

1985-01-01

Some aspects of the behaviour of yield surfaces and work-hardening surfaces occurring in biaxial cyclic plasticity have been studied experimentally and theoretically. The experimental work consisted of subjecting thin-walled tubular steel specimens to cyclic plastic torsion in the presence of sustained axial loads of various magnitudes. The experimental results show that considerable anisotropy is induced when the cyclic shear strains are dominant. Although the true shapes of yield and work-hardening surfaces can be very complex, a mathematical model is presented which includes both anisotropy and Bauschinger effects. The model is able to qualitatively predict the deformation patterns during a cycle of applied plastic shear strain for a range of sustained axial stresses and also indicate the material response to changes in axial stress. (orig.)

Tetracarboxylatodirhenium complexes linked by axial cyano bridges to metalpentacarbonyl ligands - synthesis and characterization

International Nuclear Information System (INIS)

Kuehn, F.E.; Wachter, W.; Goncalves, I.S.; Aveiro Univ.; Lopes, A.D.; Lopes, J.P.; Romao, C.C.; Mink, J.; Veszprem Univ.; Hajba, L.; Parola, A.J.; Pina, F.; Sotomayor, J.

1999-01-01

Reaction of Re 2 {μ-O 2 CC(CH 3 ) 3 } 4 Cl 2 with [(CO) 5 M-CN]Na (M=Cr, Mo, W) leads to tetranuclear complexes of formula Re 2 {μ-O 2 CC(CH 3 ) 3 } 4 [-NC-M(CO) 5 ] 2 (M=Cr, Mo, W). These complexes were characterized by 1 H-, 13 C-, and 95 Mo-NMR, IR and Raman spectroscopy, elemental analysis and examined by cyclic voltammetry. The applied methods show the donor capabilities of the [(CO) 5 M-CN] - ligands which shift electron density towards the Re centers weakening the Re-Re quadruple bond. The Re-Re bond lengths and the ν(Re-Re) force constants are estimated based on the FT-IR and Raman examinations. Photchemical examinations and TG/MS experiments have also been conducted. The latter method shows that the product complexes decompose around 100 C, but first loosing their carbonyl substituents; as do the Cr, Mo, W precursor compounds. The dirhenium tetrapivalate unit decomposes only at higher temperatures in a distinct second step. (orig.)

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)

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

2013-01-01

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

The effect of axial loads on free vibration of symmetric frame structures using continuous system method

Directory of Open Access Journals (Sweden)

Elham Ghandi

2016-09-01

Full Text Available The free vibration of frame structures has been usually studied in literature without considering the effect of axial loads. In this paper, the continuous system method is employed to investigate this effect on the free flexural and torsional vibration of two and three dimensional symmetric frames. In the continuous system method, in approximate analysis of buildings, commonly, the structure is replaced by an equivalent beam which matches the dominant characteristics of the structure. Accordingly, the natural frequencies of the symmetric frame structures are obtained through solving the governing differential equation of the equivalent beam whose stiffness and mass are supposed to be uniformly distributed along the length. The corresponding axial load applied to the replaced beam is calculated based on the total weight and the number of stories of the building. A numerical example is presented to show the simplicity and efficiency of the proposed solution.

Experimental Studies on Strength Behaviour of Notched Glass/Epoxy Laminated Composites under Uni-axial and Bi-axial Loading

Science.gov (United States)

Guptha, V. L. Jagannatha; Sharma, Ramesh S.

2017-11-01

The use of FRP composite materials in aerospace, aviation, marine, automotive and civil engineering industry has increased rapidly in recent years due to their high specific strength and stiffness properties. The structural members contrived from such composite materials are generally subjected to complex loading conditions and leads to multi-axial stress conditions at critical surface localities. Presence of notches, much required for joining process of composites, makes it further significant. The current practice of using uni-axial test data alone to validate proposed material models is inadequate leading to evaluation and consideration of bi-axial test data. In order to correlate the bi-axial strengths with the uni-axial strengths of GFRP composite laminates in the presence of a circular notch, bi-axial tests using four servo-hydraulic actuators with four load cells were carried out. To determine the in-plane strength parameters, bi-axial cruciform test specimen model was considered. Three different fibre orientations, namely, 0°, 45°, and 90° are considered with a central circular notch of 10 mm diameter in the present investigation. From the results obtained, it is observed that there is a reduction in strength of 5.36, 2.41 and 13.92% in 0°, 45°, and 90° fibre orientation, respectively, under bi-axial loading condition as compared to that of uni-axial loading in laminated composite.

Axial power deviation control strategy and computer simulation for Daya Bay Nuclear Power Station

International Nuclear Information System (INIS)

Liao Yehong; Zhou Xiaoling, Xiao Min

2004-01-01

Daya Bay Nuclear Power Station has very tight operation diagram especially at its right side. Therefore the successful control of axial power deviation for PWR is crucial to nuclear safety. After analyzing various core characters' effect on axial power distribution, several axial power deviation control strategies has been proposed to comply with different power varying operation scenario. Application and computer simulation of the strategies has shown that our prediction of axial power deviation evolution are comparable to the measurement values, and that our control strategies are effective. Engineering experience shows that the application of our methodology can predict accurately the transient of axial power deviation, and therefore has become a useful tool for reactor operation and safety control. This paper presents the axial power control characteristics, reactor operation strategy research, computer simulation, and comparison to measurement results in Daya Bay Nuclear Power Station. (author)

Axial power difference control strategy and computer simulation for GNPS during stretch-out and power decrease

International Nuclear Information System (INIS)

Liao Yehong; Xiao Min; Li Xianfeng; Zhu Minhong

2004-01-01

Successful control of the axial power difference for PWR is crucial to nuclear safety. After analyzing various elements' effect on the axial power distribution, different axial power deviation control strategies have been proposed to comply with different power decrease scenarios. Application of the strategy to computer simulation shows that our prediction of axial power deviation evolution is comparable to the measurement value, and that our control strategy is effective

Ligand cluster-based protein network and ePlatton, a multi-target ligand finder.

Science.gov (United States)

Du, Yu; Shi, Tieliu

2016-01-01

Small molecules are information carriers that make cells aware of external changes and couple internal metabolic and signalling pathway systems with each other. In some specific physiological status, natural or artificial molecules are used to interact with selective biological targets to activate or inhibit their functions to achieve expected biological and physiological output. Millions of years of evolution have optimized biological processes and pathways and now the endocrine and immune system cannot work properly without some key small molecules. In the past thousands of years, the human race has managed to find many medicines against diseases by trail-and-error experience. In the recent decades, with the deepening understanding of life and the progress of molecular biology, researchers spare no effort to design molecules targeting one or two key enzymes and receptors related to corresponding diseases. But recent studies in pharmacogenomics have shown that polypharmacology may be necessary for the effects of drugs, which challenge the paradigm, 'one drug, one target, one disease'. Nowadays, cheminformatics and structural biology can help us reasonably take advantage of the polypharmacology to design next-generation promiscuous drugs and drug combination therapies. 234,591 protein-ligand interactions were extracted from ChEMBL. By the 2D structure similarity, 13,769 ligand emerged from 156,151 distinct ligands which were recognized by 1477 proteins. Ligand cluster- and sequence-based protein networks (LCBN, SBN) were constructed, compared and analysed. For assisting compound designing, exploring polypharmacology and finding possible drug combination, we integrated the pathway, disease, drug adverse reaction and the relationship of targets and ligand clusters into the web platform, ePlatton, which is available at http://www.megabionet.org/eplatton. Although there were some disagreements between the LCBN and SBN, communities in both networks were largely the same

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.

Stall inception and warning in a single-stage transonic axial compressor with axial skewed slot casing treatment

International Nuclear Information System (INIS)

Lim, Byeung Jun; Kwon, Se Jin; Park, Tae Choon

2014-01-01

Characteristic changes in the stall inception in a single-stage transonic axial compressor with an axial skewed slot casing treatment were investigated experimentally. A rotating stall occurred intermittently in a compressor with an axial skewed slot, whereas spike-type rotating stalls occurred in the case of smooth casing. The axial skewed slot suppressed stall cell growth and increased the operating range. A mild surge, the frequency of which is the Helmholtz frequency of the compressor system, occurred with the rotating stall. The irregularity in the pressure signals at the slot bottom increased decreasing flow rate. An autocorrelation-based stall warning method was applied to the measured pressure signals. Results estimate and warn against the stall margin in a compressor with an axial skewed slot.

Spectrophotometric method for determination of bifunctional macrocyclic ligands in macrocyclic ligand-protein conjugates

International Nuclear Information System (INIS)

Dadachova, E.; Chappell, L.L.; Brechbiel, M.W.

1999-01-01

A simple spectrophotometric assay for determination of bifunctional polyazacarboxylate-macrocyclic ligands of different sizes that are conjugated to proteins has been developed for: 12-membered macrocycle DOTA (2-[4-nitrobenzyl]-1, 4, 7, 10-tetraazacyclododecane-N,N',N'',N'''-tetraacetic acid) and analogs, the 15-membered PEPA macrocycle (2-[4-nitrobenzyl]-1,4,7,10,13-pentaazacyclopentadecane-N,N',N'',N''',N'''' -pentaacetic acid), and the large 18-membered macrocycle HEHA (1,4,7,10,13,16-hexaazacyclooctadecane-N,N',N'',N''',N''''-hexaacetic acid). The method is based on titration of the blue-colored 1:1 Pb(II)-Arsenazo III (AAIII) complex with the polyazacarboxylate macrocyclic ligand in the concentration range of 0-2.5 μM, wherein color change occurring upon transchelation of the Pb(II) from the AAIII to the polyazamacrocyclic ligand is monitored at 656 nm. The assay is performed at ambient temperature within 20 min without any interfering interaction between the protein and Pb(II)-AA(III) complex. Thus, this method also provides a ligand-to-protein ratio (L/P ratio) that reflects the effective number of ligands per protein molecule available to radiolabeling. The method is not suitable for 14-membered TETA macrocycle (2-[4-nitrobenzyl]-1, 4, 8, 11-tetraazacyclotetradecane N,N',N'',N'''-tetraacetic acid) because of low stability constant of Pb(II)-TETA complex. The method is rapid, simple and may be customized for other polyazacarboxylate macrocyclic ligands

Effect of Ligand Exchange on the Photoluminescence Properties of Cu-Doped Zn-In-Se Quantum Dots

Science.gov (United States)

Dong, Xiaofei; Xu, Jianping; Yang, Hui; Zhang, Xiaosong; Mo, Zhaojun; Shi, Shaobo; Li, Lan; Yin, Shougen

2018-04-01

The surface-bound ligands of a semiconductor nanocrystal can affect its electron transition behavior. We investigate the photoluminescence (PL) properties of Cu-doped Zn-In-Se quantum dots (QDs) through the exchange of oleylamine with 6-mercaptohexanol (MCH). Fourier transform infrared and 1H nuclear magnetic resonance spectroscopies, and mass spectrometry reveal that the short-chain MCH molecules are bound to the QD surface. The emission peaks remain unchanged after ligand exchange, and the PL quantum yield is reduced from 49% to 38%. The effects of particle size and defect type on the change in PL behavior upon ligand substitution are excluded through high-resolution transmission electron microscopy, UV-Vis absorption, and PL spectroscopies. The origin of the decreased PL intensity is associated with increased ligand density and the stronger ligand electron-donating abilities of MCH-capped QDs that induce an increase in the nonradiative transition probability. A lower PL quenching transition temperature is observed for MCH-capped QDs and is associated with increasing electron-acoustic phonon coupling due to the lower melting temperature of MCH.

Characterization of Multiflux Axial Compressors

International Nuclear Information System (INIS)

Brasnarof, Daniel; Kyung Kyu-Hyung; Rivarola, Martin; Gonzalez Jose; Florido, Pablo; Orellano, Pablo; Bergallo, Juan

2003-01-01

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

Linear optical response of carbon nanotubes under axial magnetic field

Science.gov (United States)

Moradian, Rostam; Chegel, Raad; Behzad, Somayeh

2010-04-01

We considered single walled carbon naotubes (SWCNTs) as real three dimensional (3D) systems in a cylindrical coordinate. The optical matrix elements and linear susceptibility, χ(ω), in the tight binding approximation in terms of one-dimensional wave vector, kz and subband index, l are calculated. In an external axial magnetic field optical frequency dependence of linear susceptibility are investigated. We found that axial magnetic field has two effects on the imaginary part of the linear susceptibility spectrum, in agreement with experimental results. The first effect is broadening and the second, splitting. Also we found that for all metallic zigzag and armchair SWCNTs, the axial magnetic field leads to the creation of a peak with energy less than 1.5 eV, contrary to what is observed in the absence of a magnetic field.

Effects of Stator Shroud Injection on the Aerodynamic Performance of a Single-Stage Transonic Axial Compressor

Energy Technology Data Exchange (ETDEWEB)

Dinh, Cong-Truong; Ma, Sang-Bum; Kim, Kwang Yong [Inha Univ., Incheon (Korea, Republic of)

2017-01-15

In this study, stator shroud injection in a single-stage transonic axial compressor is proposed. A parametric study of the effect of stator shroud injection on aerodynamic performances was conducted using the three-dimensional Reynolds-averaged Navier-Stokes equations. The curvature, length, width, and circumferential angle of the stator shroud injector and the air injection mass flow rate were selected as the test parameters. The results of the parametric study show that the aerodynamic performances of the single-stage transonic axial compressor were improved by stator shroud injection. The aerodynamic performances were the most sensitive to the injection mass flow rate. Further, the total pressure ratio and adiabatic efficiency were the maximum when the ratio of circumferential angle was 10%.

Effects of Stator Shroud Injection on the Aerodynamic Performance of a Single-Stage Transonic Axial Compressor

International Nuclear Information System (INIS)

Dinh, Cong-Truong; Ma, Sang-Bum; Kim, Kwang Yong

2017-01-01

In this study, stator shroud injection in a single-stage transonic axial compressor is proposed. A parametric study of the effect of stator shroud injection on aerodynamic performances was conducted using the three-dimensional Reynolds-averaged Navier-Stokes equations. The curvature, length, width, and circumferential angle of the stator shroud injector and the air injection mass flow rate were selected as the test parameters. The results of the parametric study show that the aerodynamic performances of the single-stage transonic axial compressor were improved by stator shroud injection. The aerodynamic performances were the most sensitive to the injection mass flow rate. Further, the total pressure ratio and adiabatic efficiency were the maximum when the ratio of circumferential angle was 10%.

Making oxidation potentials predictable: Coordination of additives applied to the electronic fine tuning of an iron(II) complex

KAUST Repository

Haslinger, Stefan

2014-11-03

This work examines the impact of axially coordinating additives on the electronic structure of a bioinspired octahedral low-spin iron(II) N-heterocyclic carbene (Fe-NHC) complex. Bearing two labile trans-acetonitrile ligands, the Fe-NHC complex, which is also an excellent oxidation catalyst, is prone to axial ligand exchange. Phosphine- and pyridine-based additives are used for substitution of the acetonitrile ligands. On the basis of the resulting defined complexes, predictability of the oxidation potentials is demonstrated, based on a correlation between cyclic voltammetry experiments and density functional theory calculated molecular orbital energies. Fundamental insights into changes of the electronic properties upon axial ligand exchange and the impact on related attributes will finally lead to target-oriented manipulation of the electronic properties and consequently to the effective tuning of the reactivity of bioinspired systems.

Making oxidation potentials predictable: Coordination of additives applied to the electronic fine tuning of an iron(II) complex

KAUST Repository

Haslinger, Stefan; Kü ck, Jens W.; Hahn, Eva M.; Cokoja, Mirza; Pö thig, Alexander; Basset, Jean-Marie; Kü hn, Fritz

2014-01-01

This work examines the impact of axially coordinating additives on the electronic structure of a bioinspired octahedral low-spin iron(II) N-heterocyclic carbene (Fe-NHC) complex. Bearing two labile trans-acetonitrile ligands, the Fe-NHC complex, which is also an excellent oxidation catalyst, is prone to axial ligand exchange. Phosphine- and pyridine-based additives are used for substitution of the acetonitrile ligands. On the basis of the resulting defined complexes, predictability of the oxidation potentials is demonstrated, based on a correlation between cyclic voltammetry experiments and density functional theory calculated molecular orbital energies. Fundamental insights into changes of the electronic properties upon axial ligand exchange and the impact on related attributes will finally lead to target-oriented manipulation of the electronic properties and consequently to the effective tuning of the reactivity of bioinspired systems.

Two novel mixed-ligand complexes containing organosulfonate ligands.

Science.gov (United States)

Li, Mingtian; Huang, Jun; Zhou, Xuan; Fang, Hua; Ding, Liyun

2008-07-01

The structures reported herein, viz. bis(4-aminonaphthalene-1-sulfonato-kappaO)bis(4,5-diazafluoren-9-one-kappa(2)N,N')copper(II), [Cu(C(10)H(8)NO(3)S)(2)(C(11)H(6)N(2)O)(2)], (I), and poly[[[diaquacadmium(II)]-bis(mu-4-aminonaphthalene-1-sulfonato)-kappa(2)O:N;kappa(2)N:O] dihydrate], {[Cd(C(10)H(8)NO(3)S)(2)(H(2)O)(2)].2H(2)O}(n), (II), are rare examples of sulfonate-containing complexes where the anion does not fulfill a passive charge-balancing role, but takes an active part in coordination as a monodentate and/or bridging ligand. Monomeric complex (I) possesses a crystallographic inversion center at the Cu(II) atom, and the asymmetric unit contains one-half of a Cu atom, one complete 4-aminonaphthalene-1-sulfonate (ans) ligand and one 4,5-diazafluoren-9-one (DAFO) ligand. The Cu(II) atom has an elongated distorted octahedral coordination geometry formed by two O atoms from two monodentate ans ligands and by four N atoms from two DAFO molecules. Complex (II) is polymeric and its crystal structure is built up by one-dimensional chains and solvent water molecules. Here also the cation (a Cd(II) atom) lies on a crystallographic inversion center and adopts a slightly distorted octahedral geometry. Each ans anion serves as a bridging ligand linking two Cd(II) atoms into one-dimensional infinite chains along the [010] direction, with each Cd(II) center coordinated by four ans ligands via O and N atoms and by two aqua ligands. In both structures, there are significant pi-pi stacking interactions between adjacent ligands and hydrogen bonds contribute to the formation of two- and three-dimensional networks.

Effects of Wavenumber and Chirality on the Axial Compressive Behavior of Wavy Carbon Nanotubes: A Molecular Mechanics Study

Directory of Open Access Journals (Sweden)

Masaki Kawachi

2014-01-01

Full Text Available The effects of wavenumber and chirality on the axial compressive behavior and properties of wavy carbon nanotubes (CNTs with multiple Stone-Wales defects are investigated using molecular mechanics simulations with the adaptive intermolecular reactive empirical bond-order potential. The wavy CNTs are assumed to be point-symmetric with respect to their axial centers. It is found that the wavy CNT models, respectively, exhibit a buckling point and long wavelength buckling mode regardless of the wavenumbers and chiralities examined. It is also found that the wavy CNTs have nearly the same buckling stresses as their pristine straight counterparts.

Thermocapillary Convection in Floating Zone with Axial Magnetic Fields

Science.gov (United States)

Liang, Ruquan; Yang, Shuo; Li, Jizhao

2014-02-01

Numerical simulations on the effects of axial magnetic fields on the thermocapillary convection in a liquid bridge of silicone-oil-based ferrofluid under zero gravity have been conducted. The Navier-Stokes equations coupled with the energy conservation equation are solved on a staggered grid, and the mass conserving level set approach is used to capture the free surface deformation of the liquid bridge. The obvious effects of the magnetic fields on the flow pattern as well as the velocity and temperature distributions in the liquid bridge can be detected. The axial magnetic fields suppress the thermocapillary convection and a stagnant flow zone is formed between the circulating flow and the symmetric axis as the magnetic fields increase. The axial magnetic fields affect not only the velocity level inside the liquid bridge but also the velocity level on the free surface. The temperature contours near the free surface illustrates conduction-type temperature profiles at moderate strength fields.

Analysis of axial compressive loaded beam under random support excitations

Science.gov (United States)

Xiao, Wensheng; Wang, Fengde; Liu, Jian

2017-12-01

An analytical procedure to investigate the response spectrum of a uniform Bernoulli-Euler beam with axial compressive load subjected to random support excitations is implemented based on the Mindlin-Goodman method and the mode superposition method in the frequency domain. The random response spectrum of the simply supported beam subjected to white noise excitation and to Pierson-Moskowitz spectrum excitation is investigated, and the characteristics of the response spectrum are further explored. Moreover, the effect of axial compressive load is studied and a method to determine the axial load is proposed. The research results show that the response spectrum mainly consists of the beam's additional displacement response spectrum when the excitation is white noise; however, the quasi-static displacement response spectrum is the main component when the excitation is the Pierson-Moskowitz spectrum. Under white noise excitation, the amplitude of the power spectral density function decreased as the axial compressive load increased, while the frequency band of the vibration response spectrum increased with the increase of axial compressive load.

Golimumab for the treatment of axial spondyloarthritis.

Science.gov (United States)

Palazzi, Carlo; D'angelo, Salvatore; Gilio, Michele; Leccese, Pietro; Padula, Angela; Olivieri, Ignazio

2017-01-01

Anti-TNF drugs have represented an epochal revolution in the treatment of rheumatoid arthritis and spondyloarthritis. In the field of axial spondyloarthritis, golimumab, a fully human monoclonal anti-TNFα administered subcutaneously every 4 weeks, has shown significant efficacy and good safety in patients with ankylosing spondylitis. More recently, it was also indicated as an effective treatment for patients suffering from non-radiographic axial spondyloarthitits. Areas covered: A systematic literature search was completed, using the largest electronic databases (Medline, Embase and Cochrane), with the aim to review all data concerning the administration of golimumab in patients suffering from axial spondyloartritis. Expert opinion: In the 16-week GO-AHEAD study, golimumab was effective in patients with non-radiographic spondyloarthritis with high levels of CRP and/or positive MRI findings, but not in subjects with both negative CRP and MRI. This finding allows for the addressing the of anti-TNF treatment more specifically. Preliminary data concerning an open-label extension of the GO-AHEAD study outlined the high retention-rate of the drug at 52 weeks. The production of antibodies against golimumab is rare and it seems to exert scarce influence on the drug performances. In conclusion, golimumab appears as a very useful and well tolerated anti-TNF agent.

Stability management of high speed axial flow compressor stage through axial extensions of bend skewed casing treatment

Directory of Open Access Journals (Sweden)

DilipkumarBhanudasji Alone

2016-09-01

Full Text Available This paper presents the experimental results to understand the performance of moderately loaded high speed single stage transonic axial flow compressor subjected to various configurations of axial extensions of bend skewed casing treatment with moderate porosity. The bend skewed casing treatment of 33% porosity was coupled with rectangular plenum chamber of depth equal to the slots depth. The five axial extensions of 20%, 40%, 60%, 80% and 100% were used for the experimental evaluations of compressor performance. The main objective was to identify the optimum extension of the casing treatment with reference to rotor leading edge which results in maximum stall margin improvements with minimum loss in the stage efficiency. At each axial extension the compressor performance is distinctive. The improvement in the stall margin was very significant at some axial extensions with 4%–5% penalty in the stage efficiency. The compressors stage shows recovery in terms of efficiency at lower axial extensions of 20% and 40% with increase in the peak stage efficiency. Measurements of flow parameters showed the typical behaviors at near stall flow conditions. Hot wire sensor was placed at the rotor upstream in the tip region to capture the oscillations in the inlet axial and tangential velocities at stall conditions. In the absence of casing treatment the compressor exhibit abrupt stall with very high oscillations in the inlet axial and tangential velocity of the flow. The extents of oscillations reduce with bend skewed casing treatment. Few measurements were also performed in the plenum chamber and salient results are presented in this paper.

[Effect of axial stress stimulation on tibial and fibular open fractures healing after Taylor space stent fixation].

Science.gov (United States)

Ge, Qihang; Wan, Chunyou; Liu, Yabei; Ji, Xu; Ma, Jihai; Cao, Haikun; Yong, Wei; Liu, Zhao; Zhang, Ningning

2017-08-01

To investigate the effect of axial stress stimulation on tibial and fibular open fractures healing after Taylor space stent fixation. The data of 45 cases with tibial and fibular open fractures treated by Taylor space stent fixation who meet the selection criteria between January 2015 and June 2016 were retrospectively analysed. The patients were divided into trial group (23 cases) and control group (22 cases) according to whether the axial stress stimulation was performed after operation. There was no significant difference in gender, age, affected side, cause of injury, type of fracture, and interval time from injury to operation between 2 groups ( P >0.05). The axial stress stimulation was performed in trial group after operation. The axial load sharing ratio was tested, and when the value was less than 10%, the external fixator was removed. The fracture healing time, full weight-bearing time, and external fixator removal time were recorded and compared. After 6 months of external fixator removal, the function of the limb was assessed by Johner-Wruhs criteria for evaluation of final effectiveness of treatment of tibial shaft fractures. There were 2 and 3 cases of needle foreign body reaction in trial group and control group, respectively, and healed after symptomatic anti allergic treatment. All the patients were followed up 8-12 months with an average of 10 months. All the fractures reached clinical healing, no complication such as delayed union, nonunion, or osteomyelitis occurred. The fracture healing time, full weight-bearing time, and external fixator removal time in trial group were significantly shorter than those in control group ( P good in 6 cases, fair in 3 cases, and poor in 1 case in trial group, with an excellent and good rate of 82.6%; and was excellent in 5 cases, good in 10 cases, fair in 4 cases, and poor in 3 cases in control group, with an excellent and good rate of 68.2%, showing significant difference between 2 groups ( Z =-2.146, P =0

AutoSite: an automated approach for pseudo-ligands prediction—from ligand-binding sites identification to predicting key ligand atoms

Science.gov (United States)

Ravindranath, Pradeep Anand; Sanner, Michel F.

2016-01-01

Motivation: The identification of ligand-binding sites from a protein structure facilitates computational drug design and optimization, and protein function assignment. We introduce AutoSite: an efficient software tool for identifying ligand-binding sites and predicting pseudo ligand corresponding to each binding site identified. Binding sites are reported as clusters of 3D points called fills in which every point is labelled as hydrophobic or as hydrogen bond donor or acceptor. From these fills AutoSite derives feature points: a set of putative positions of hydrophobic-, and hydrogen-bond forming ligand atoms. Results: We show that AutoSite identifies ligand-binding sites with higher accuracy than other leading methods, and produces fills that better matches the ligand shape and properties, than the fills obtained with a software program with similar capabilities, AutoLigand. In addition, we demonstrate that for the Astex Diverse Set, the feature points identify 79% of hydrophobic ligand atoms, and 81% and 62% of the hydrogen acceptor and donor hydrogen ligand atoms interacting with the receptor, and predict 81.2% of water molecules mediating interactions between ligand and receptor. Finally, we illustrate potential uses of the predicted feature points in the context of lead optimization in drug discovery projects. Availability and Implementation: http://adfr.scripps.edu/AutoDockFR/autosite.html Contact: sanner@scripps.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27354702

Involvement of direct inhibition of NMDA receptors in the effects of sigma-receptor ligands on glutamate neurotoxicity in vitro.

Science.gov (United States)

Nishikawa, H; Hashino, A; Kume, T; Katsuki, H; Kaneko, S; Akaike, A

2000-09-15

This study was performed to examine the roles of the N-methyl-D-aspartate (NMDA) receptor/phencyclidine (PCP) channel complex in the protective effects of sigma-receptor ligands against glutamate neurotoxicity in cultured cortical neurons derived from fetal rats. A 1-h exposure of cultures to glutamate caused a marked loss of viability, as determined by Trypan blue exclusion. This acute neurotoxicity of glutamate was prevented by NMDA receptor antagonists. Expression of sigma(1) receptor mRNA in cortical cultures was confirmed by reverse transcription polymerase chain reaction (RT-PCR). sigma Receptor ligands with affinity for NMDA receptor channels including the PCP site, such as (+)-N-allylnormetazocine ((+)-SKF10,047), haloperidol, and R(-)-N-(3-phenyl-1-propyl)-1-phenyl-2-aminopropane ((-)-PPAP), prevented glutamate neurotoxicity in a concentration-dependent manner. In contrast, other sigma-receptor ligands without affinity for NMDA receptors, such as carbetapentane and R(+)-3-(3-hydroxyphenyl)-N-propylpiperidine ((+)-3-PPP), did not show neuroprotective effects. Putative endogenous sigma receptor ligands such as pregnenolone, progesterone, and dehydroepiandrosterone did not affect glutamate neurotoxicity. The protective effects of (+)-SKF10,047, haloperidol, and (-)-PPAP were not affected by the sigma(1) receptor antagonist rimcazole. These results suggested that a direct interaction with NMDA receptors but not with sigma receptors plays a crucial role in the neuroprotective effects of sigma receptor ligands with affinity for NMDA receptors.

On renormalization of axial anomaly

International Nuclear Information System (INIS)

Efremov, A.V.; Teryaev, O.V.

1989-01-01

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

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

Axially modulated arch resonator for logic and memory applications

KAUST Repository

Hafiz, Md Abdullah Al

2018-01-17

We demonstrate reconfigurable logic and random access memory devices based on an axially modulated clamped-guided arch resonator. The device is electrostatically actuated and the motional signal is capacitively sensed, while the resonance frequency is modulated through an axial electrostatic force from the guided side of the microbeam. A multi-physics finite element model is used to verify the effectiveness of the axial modulation. We present two case studies: first, a reconfigurable two-input logic gate based on the linear resonance frequency modulation, and second, a memory element based on the hysteretic frequency response of the resonator working in the nonlinear regime. The energy consumptions of the device for both logic and memory operations are in the range of picojoules, promising for energy efficient alternative computing paradigm.

The Design Method of Axial Flow Runners Focusing on Axial Flow Velocity Uniformization and Its Application to an Ultra-Small Axial Flow Hydraulic Turbine

Directory of Open Access Journals (Sweden)

Yasuyuki Nishi

2016-01-01

Full Text Available We proposed a portable and ultra-small axial flow hydraulic turbine that can generate electric power comparatively easily using the low head of open channels such as existing pipe conduits or small rivers. In addition, we proposed a simple design method for axial flow runners in combination with the conventional one-dimensional design method and the design method of axial flow velocity uniformization, with the support of three-dimensional flow analysis. Applying our design method to the runner of an ultra-small axial flow hydraulic turbine, the performance and internal flow of the designed runner were investigated using CFD analysis and experiment (performance test and PIV measurement. As a result, the runners designed with our design method were significantly improved in turbine efficiency compared to the original runner. Specifically, in the experiment, a new design of the runner achieved a turbine efficiency of 0.768. This reason was that the axial component of absolute velocity of the new design of the runner was relatively uniform at the runner outlet in comparison with that of the original runner, and as a result, the negative rotational flow was improved. Thus, the validity of our design method has been verified.

A tandem regression-outlier analysis of a ligand cellular system for key structural modifications around ligand binding.

Science.gov (United States)

Lin, Ying-Ting

2013-04-30

A tandem technique of hard equipment is often used for the chemical analysis of a single cell to first isolate and then detect the wanted identities. The first part is the separation of wanted chemicals from the bulk of a cell; the second part is the actual detection of the important identities. To identify the key structural modifications around ligand binding, the present study aims to develop a counterpart of tandem technique for cheminformatics. A statistical regression and its outliers act as a computational technique for separation. A PPARγ (peroxisome proliferator-activated receptor gamma) agonist cellular system was subjected to such an investigation. Results show that this tandem regression-outlier analysis, or the prioritization of the context equations tagged with features of the outliers, is an effective regression technique of cheminformatics to detect key structural modifications, as well as their tendency of impact to ligand binding. The key structural modifications around ligand binding are effectively extracted or characterized out of cellular reactions. This is because molecular binding is the paramount factor in such ligand cellular system and key structural modifications around ligand binding are expected to create outliers. Therefore, such outliers can be captured by this tandem regression-outlier analysis.

Effects of the combined action of axial and transversal loads on the failure time of a wooden beam under fire

International Nuclear Information System (INIS)

Nubissie, A.; Kingne Talla, E.; Woafo, P.

2012-01-01

Highlights: ► A wooden beam submitted to fire and axial and transversal loads is considered. ► The failure time is found to increase with the intensity of the loads. ► Implication for safety consideration is indicated. -- Abstract: This paper presents the variations of the failure time of a wooden beam (Baillonella toxisperma also called Moabi) in fire subjected to the combined effect of axial and transversal loads. Using the recommendation of the structural Eurocodes that the failure can occur when the deflection attains 1/300 of the length of the beam or when the bending moment attains the resistant moment, the partial differential equation describing the beam dynamics is solved numerically and the failure time calculated. It is found that the failure time decreases when either the axial or transversal loads increases.

CW EPR parameters reveal cytochrome P450 ligand binding modes.

Science.gov (United States)

Lockart, Molly M; Rodriguez, Carlo A; Atkins, William M; Bowman, Michael K

2018-06-01

Cytochrome P450 (CYP) monoxygenses utilize heme cofactors to catalyze oxidation reactions. They play a critical role in metabolism of many classes of drugs, are an attractive target for drug development, and mediate several prominent drug interactions. Many substrates and inhibitors alter the spin state of the ferric heme by displacing the heme's axial water ligand in the resting enzyme to yield a five-coordinate iron complex, or they replace the axial water to yield a nitrogen-ligated six-coordinate iron complex, which are traditionally assigned by UV-vis spectroscopy. However, crystal structures and recent pulsed electron paramagnetic resonance (EPR) studies find a few cases where molecules hydrogen bond to the axial water. The water-bridged drug-H 2 O-heme has UV-vis spectra similar to nitrogen-ligated, six-coordinate complexes, but are closer to "reverse type I" complexes described in older liteature. Here, pulsed and continuous wave (CW) EPR demonstrate that water-bridged complexes are remarkably common among a range of nitrogenous drugs or drug fragments that bind to CYP3A4 or CYP2C9. Principal component analysis reveals a distinct clustering of CW EPR spectral parameters for water-bridged complexes. CW EPR reveals heterogeneous mixtures of ligated states, including multiple directly-coordinated complexes and water-bridged complexes. These results suggest that water-bridged complexes are under-represented in CYP structural databases and can have energies similar to other ligation modes. The data indicates that water-bridged binding modes can be identified and distinguished from directly-coordinated binding by CW EPR. Copyright © 2018 Elsevier Inc. All rights reserved.

Prediction of GPCR-Ligand Binding Using Machine Learning Algorithms

Directory of Open Access Journals (Sweden)

Sangmin Seo

2018-01-01

Full Text Available We propose a novel method that predicts binding of G-protein coupled receptors (GPCRs and ligands. The proposed method uses hub and cycle structures of ligands and amino acid motif sequences of GPCRs, rather than the 3D structure of a receptor or similarity of receptors or ligands. The experimental results show that these new features can be effective in predicting GPCR-ligand binding (average area under the curve [AUC] of 0.944, because they are thought to include hidden properties of good ligand-receptor binding. Using the proposed method, we were able to identify novel ligand-GPCR bindings, some of which are supported by several studies.

Ligand Depot: a data warehouse for ligands bound to macromolecules.

Science.gov (United States)

Feng, Zukang; Chen, Li; Maddula, Himabindu; Akcan, Ozgur; Oughtred, Rose; Berman, Helen M; Westbrook, John

2004-09-01

Ligand Depot is an integrated data resource for finding information about small molecules bound to proteins and nucleic acids. The initial release (version 1.0, November, 2003) focuses on providing chemical and structural information for small molecules found as part of the structures deposited in the Protein Data Bank. Ligand Depot accepts keyword-based queries and also provides a graphical interface for performing chemical substructure searches. A wide variety of web resources that contain information on small molecules may also be accessed through Ligand Depot. Ligand Depot is available at http://ligand-depot.rutgers.edu/. Version 1.0 supports multiple operating systems including Windows, Unix, Linux and the Macintosh operating system. The current drawing tool works in Internet Explorer, Netscape and Mozilla on Windows, Unix and Linux.

Development of vortex model with realistic axial velocity distribution

International Nuclear Information System (INIS)

Ito, Kei; Ezure, Toshiki; Ohshima, Hiroyuki

2014-01-01

A vortex is considered as one of significant phenomena which may cause gas entrainment (GE) and/or vortex cavitation in sodium-cooled fast reactors. In our past studies, the vortex is assumed to be approximated by the well-known Burgers vortex model. However, the Burgers vortex model has a simple but unreal assumption that the axial velocity component is horizontally constant, while in real the free surface vortex has the axial velocity distribution which shows large gradient in radial direction near the vortex center. In this study, a new vortex model with realistic axial velocity distribution is proposed. This model is derived from the steady axisymmetric Navier-Stokes equation as well as the Burgers vortex model, but the realistic axial velocity distribution in radial direction is considered, which is defined to be zero at the vortex center and to approach asymptotically to zero at infinity. As the verification, the new vortex model is applied to the evaluation of a simple vortex experiment, and shows good agreements with the experimental data in terms of the circumferential velocity distribution and the free surface shape. In addition, it is confirmed that the Burgers vortex model fails to calculate accurate velocity distribution with the assumption of uniform axial velocity. However, the calculation accuracy of the Burgers vortex model can be enhanced close to that of the new vortex model in consideration of the effective axial velocity which is calculated as the average value only in the vicinity of the vortex center. (author)

Nuclear chiral axial currents and applications to few-nucleon systems

Energy Technology Data Exchange (ETDEWEB)

Baroni, Alessandro [Old Dominion Univ., Norfolk, VA (United States)

2017-08-01

This Thesis is divided into three main parts. The first part discusses basic aspects of chiral effective field theory and the formalism, based on time ordered perturbation theory, used to to derive the nuclear potentials and currents from the chiral Lagrangians. The second part deals with the actual derivation, up to one loop, of the two-nucleon potential and one- and two-nucleon weak axial charge and current. In both derivations ultraviolet divergences generated by loop corrections are isolated using dimensional regularization. The resulting axial current is finite and conserved in the chiral limit, while the axial charge requires renormalization. A complete set of contact terms for the axial charge up to the relevant order in the power counting is constructed. The third part of this Thesis discusses two applications: (i) the calculation of the Gamow-Teller matrix element of tritium, used to constrain the single low-energy constant entering the axial current; (ii) the calculation of neutrino-deuteron inclusive cross sections at low energies. These results have confirmed previous predictions obtained in phenomenological approaches. These latter studies have played an important role in the analysis and interpretation of experiments at the Sudbury Neutrino Observatory.

Predicting Efficient Antenna Ligands for Tb(III) Emission

Energy Technology Data Exchange (ETDEWEB)

Samuel, Amanda P.S.; Xu, Jide; Raymond, Kenneth

2008-10-06

A series of highly luminescent Tb(III) complexes of para-substituted 2-hydroxyisophthalamide ligands (5LI-IAM-X) has been prepared (X = H, CH{sub 3}, (C=O)NHCH{sub 3}, SO{sub 3}{sup -}, NO{sub 2}, OCH{sub 3}, F, Cl, Br) to probe the effect of substituting the isophthalamide ring on ligand and Tb(III) emission in order to establish a method for predicting the effects of chromophore modification on Tb(III) luminescence. The energies of the ligand singlet and triplet excited states are found to increase linearly with the {pi}-withdrawing ability of the substituent. The experimental results are supported by time-dependent density functional theory (TD-DFT) calculations performed on model systems, which predict ligand singlet and triplet energies within {approx}5% of the experimental values. The quantum yield ({Phi}) values of the Tb(III) complex increases with the triplet energy of the ligand, which is in part due to the decreased non-radiative deactivation caused by thermal repopulation of the triplet. Together, the experimental and theoretical results serve as a predictive tool that can be used to guide the synthesis of ligands used to sensitize lanthanide luminescence.

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.

Dynamics and stability of transverse vibrations of nonlocal nanobeams with a variable axial load

International Nuclear Information System (INIS)

Li, C; Yu, J L; Lim, C W

2011-01-01

This paper investigates the natural frequency, steady-state resonance and stability for the transverse vibrations of a nanobeam subjected to a variable initial axial force, including axial tension and axial compression, based on nonlocal elasticity theory. It is reported that the nonlocal nanoscale has significant effects on vibration behavior, which results in a new effective nonlocal bending moment different to but dependent on the corresponding nonlocal bending moment. The effects of nonlocal nanoscale and the variation of initial axial force on the natural frequency as well as the instability regions are analyzed by the perturbation method. It concludes that both the nonlocal nanoscale and the initial tension, including static and dynamic tensions, cause an increase in natural frequency, while an initial compression causes the natural frequency to decrease. Instability regions are also greatly influenced by the nonlocal nanoscale and initial tension and they become smaller with stronger nonlocal effects or larger initial tension

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

2016-06-09

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 (<3 V) while maintaining a high voltage gain (∼6) and ultralow static power dissipation (≤0.3 pW) at an 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.

Rat disc torsional mechanics: effect of lumbar and caudal levels and axial compression load.

Science.gov (United States)

Espinoza Orías, Alejandro A; Malhotra, Neil R; Elliott, Dawn M

2009-03-01

Rat models with altered loading are used to study disc degeneration and mechano-transduction. Given the prominent role of mechanics in disc function and degeneration, it is critical to measure mechanical behavior to evaluate changes after model interventions. Axial compression mechanics of the rat disc are representative of the human disc when normalized by geometry, and differences between the lumbar and caudal disc have been quantified in axial compression. No study has quantified rat disc torsional mechanics. Compare the torsional mechanical behavior of rat lumbar and caudal discs, determine the contribution of combined axial load on torsional mechanics, and compare the torsional properties of rat discs to human lumbar discs. Cadaveric biomechanical study. Cyclic torsion without compressive load followed by cyclic torsion with a fixed compressive load was applied to rat lumbar and caudal disc levels. The apparent torsional modulus was higher in the lumbar region than in the caudal region: 0.081+/-0.026 (MPa/degrees, mean+/-SD) for lumbar axially loaded; 0.066+/-0.028 for caudal axially loaded; 0.091+/-0.033 for lumbar in pure torsion; and 0.056+/-0.035 for caudal in pure torsion. These values were similar to human disc properties reported in the literature ranging from 0.024 to 0.21 MPa/degrees. Use of the caudal disc as a model may be appropriate if the mechanical focus is within the linear region of the loading regime. These results provide support for use of this animal model in basic science studies with respect to torsional mechanics.

Effect of selected ligands on the U(VI) immobilization by zerovalent iron

International Nuclear Information System (INIS)

Noubactep, C.

2006-01-01

The effect of Cl - , CO 3 2- , EDTA, NO 2 - , NO 3 - , PO 4 3- , SO 4 2- , and humic substances (HS) on the U(VI) co-precipitation from aqueous solutions by zerovalent iron (ZVI) was investigated in the neutral pH range.Batch experiments without shaking were conducted for 14 days mostly with five different ZVI materials (15 g/l), selected ligands (10mM) and an U(VI) solution (20 mg/l, 0.084mM). Apart from Cl - , all tested ligands induced a decrease of U(VI) coprecipitation. This decrease is attributed to the surface adsorption and complexation of the ligands at the reactive sites on the surface of ZVI and their corrosion products. The decrease of U(VI) removal was not uniform with the five ZVI materials. Generally, groundwater with elevated EDTA concentration could not be remediated with the ZVI barrier technology. The response of the system on the pre-treating by two ZVI materials in 250mM HCl indicated that in situ generated corrosion products favor an irreversible U(VI) uptake. Thus for the long term performance of ZVI barrier, the iron dissolution should continue in such a way that fresh iron oxide be always available for U(VI) coprecipitation. (author)

Vector and axial constants of the baryon decuplet

International Nuclear Information System (INIS)

Belyaev, V.M.; Blok, B.Y.; Kogan, Y.I.

1985-01-01

On the basis of the QCD sum rules for the polarization operator in external axial and vector fields we determine the vector and axial transition constants in the 3/2 + baryon decuplet. We show that the renormalization of the axial constant is due to the interaction of the external axial field with the quark condensate

Axial gap rotating electrical machine

Science.gov (United States)

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.

The Effect of Material Property on the Critical Velocity of Randomly Excited Nonlinear Axially Travelling Functionally Graded Plates

Directory of Open Access Journals (Sweden)

M. Abedi

Full Text Available Abstract In this paper, the critical axial speeds of three types of sigmoid, power law and exponential law functionally graded plates for both isotropic and orthotropic cases are obtained via a completely analytic method. The plates are subjected to lateral white noise excitation and show evidence of large deformations. Due to randomness, the conventional deterministic methods fail and a statistical approach must be selected. Here, the probability density function is evaluated analytically for prescribed plates and used to investigate the critical axial velocity of them. Specifically the effect of in-plane forces, mean value of lateral load and the material property on the critical axial speed are studied and discussed for both isotropic and orthotropic functionally graded plates. Since the governing equation is transformed to a non dimensional format, the results can be used for a wide range of plate dimensions. It is shown that the material heterogeneity palys an essential and significant role in increasing or decreasing the critical speed of both isotropic and orthotropic functionally graded plates.

Sensitivity analysis of power depression and axial power factor effect on fuel pin to temperature and related properties distribution

International Nuclear Information System (INIS)

Suwardi, S.

2001-01-01

The presented paper is a preliminary step to evaluate the effect of radial and axial distribution of power generation on thermal analysis of whole fuel pin model with large L/D ratio. The model takes into account both radial and axial distribution of power generation due to power depression and core geometry, temperature and microstructure dependent on thermal conductivity. The microstructure distribution and the gap conductance for typical steady-state situation are given for the sensitivity analysis. The temperature and thermal conductivity distribution along the radial and axial directions obtained by different power distribution is used to indicate the sensitivity of power depression and power factor on thermal aspect. The evaluation is made for one step of incremental time and steady state approach is used. The analysis has been performed using a finite element-finite difference model. The result for typical reactor fuel shows that the sensitivity is too important to be omitted in thermal model

The effect of axial ion parameters on the properties of glow discharge polymer in T2B/H2 plasma

Science.gov (United States)

Ai, Xing; He, Xiao-Shan; Huang, Jing-Lin; He, Zhi-Bing; Du, Kai; Chen, Guo

2018-03-01

Glow discharge polymer (GDP) films were fabricated using plasma-enhanced chemical vapor deposition. The main purpose of this work was to explore the correlations of plasma parameters with the surface morphology and chemical structure of GDP films. The intensities of main positive ions and ion energy as functions of axial distances in T2B/H2 plasma were diagnosed using energy-resolved mass spectrometry. The surface morphology and chemical structure were characterized as functions of axial distances using a scanning electron microscope and Fourier transform infrared spectroscopy, respectively. As the axial distance increases, both the intensities of positive ions and high energy ions decreases, and dissociation weakens while polymerization enhances. This leads to the weakening of the cross-linking structure of GDP films and the formation of dome defects on films. Additionally, high energy ions could introduce a strong etching effect to form etching pits. Therefore, an axial distance of about 20 mm was found to be the optimal plasma parameter to prepare the defect-free GDP films. These results could help one to find the optimal plasma parameters for GDP film deposition.

Electric machines with axial magnetic flux

Science.gov (United States)

Nuca, I.; Ambros, T.; Burduniuc, M.; Deaconu, S. I.; Turcanu, A.

2018-01-01

The paper contains information on the performance of axial machines compared to cylindrical ones. At the same time, various constructive schemes of synchronous electromechanical converters with permanent magnets and asynchronous with short-circuited rotor are presented. In the developed constructions, the aim is to maximize the usage of the material of the stator windings. The design elements of the axial machine magnetic system are presented. The FEMM application depicted the array of the magnetic field of an axial machine.

Intrinsic carpal ligaments on MR and multidetector CT arthrography: comparison of axial and axial oblique planes

Energy Technology Data Exchange (ETDEWEB)

Lee, Ryan K.L.; Griffith, James F.; Ng, Alex W.H.; Law, Eric K.C. [The Chinese University of Hong Kong, Department of Imaging and Interventional Radiology, Prince Of Wales Hospital, Hong Kong (China); Tse, W.L.; Wong, Clara W.Y.; Ho, P.C. [The Chinese University of Hong Kong, Department of Orthopedics and Traumatology, Prince Of Wales Hospital, Hong Kong (China)

2017-03-15

To compare axial and oblique axial planes on MR arthrography (MRA) and multidetector CT arthrography (CTA) to evaluate dorsal and volar parts of scapholunate (SLIL) and lunotriquetral interosseous (LTIL) ligaments. Nine cadaveric wrists of five male subjects were studied. The visibility of dorsal and volar parts of the SLIL and LTIL was graded semi-quantitatively (good, intermediate, poor) on MRA and CTA. The presence of a ligament tear was determined on arthrosocopy and sensitivity, specificity and accuracy of tear detection were calculated. Oblique axial imaging was particularly useful for delineating dorsal and volar parts of the LTIL on MRA with overall 'good' visibility increased from 11 % to 78 %. The accuracy of MRA and CTA in revealing SLIL and LTIL tear was higher using the oblique axial plane. The overall accuracy for detecting SLIL tear on CTA improved from 94 % to 100 % and from 89 % to 94 % on MRA; the overall accuracy of detecting LTIL tear on CTA improved from 89 % to 100 % and from 72 % to 89 % on MRA Oblique axial imaging during CT and MR arthrography improves detection of tears in the dorsal and volar parts of both SLIL and LTIL. (orig.)

Radial and axial compression of pure electron

International Nuclear Information System (INIS)

Park, Y.; Soga, Y.; Mihara, Y.; Takeda, M.; Kamada, K.

2013-01-01

Experimental studies are carried out on compression of the density distribution of a pure electron plasma confined in a Malmberg-Penning Trap in Kanazawa University. More than six times increase of the on-axis density is observed under application of an external rotating electric field that couples to low-order Trivelpiece-Gould modes. Axial compression of the density distribution with the axial length of a factor of two is achieved by controlling the confining potential at both ends of the plasma. Substantial increase of the axial kinetic energy is observed during the axial compression. (author)

Synthesis and characterization β-ketoamine ligands

Science.gov (United States)

Zaid, Nurzati Amani Mohamed; Hassan, Nur Hasyareeda; Karim, Nurul Huda Abd

2018-04-01

β-ketoamine ligands are important members of heterodonor ligand because of their ease of preparation and modification of both steric and/or electronic effects. Complexes with β-ketoamine has received much less attention and there has been no study about this complex with β-ketoamine in ionic liquid reported. Two type of β-ketoamine ligands which are 4-amino-3-pentene-2-onato (A) and 3-amino-2-butenoic acid methyl ester (B) have been synthesized in this work. The resulting compound formed was characterized using standard spectroscopic and structural techniques which includes 1H and 13C, NMR spectroscopy and FTIR spectroscopy. The 1H and 13C NMR spectrum displayed all the expected signals with correct integration and multiplicity. And it is proved that there are some differences between two ligands as observed in NMR and FTIR spectrum.

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.

Chemical modification of protein a chromatography ligands with polyethylene glycol. II: Effects on resin robustness and process selectivity.

Science.gov (United States)

Weinberg, Justin; Zhang, Shaojie; Kirkby, Allison; Shachar, Enosh; Carta, Giorgio; Przybycien, Todd

2018-04-20

We have proposed chemical modification of Protein A (ProA) chromatography ligands with polyethylene glycol (PEGylation) as a strategy to increase the resin selectivity and robustness by providing the ligand with a steric repulsion barrier against non-specific binding. Here, we report on robustness and selectivity benefits for Repligen CaptivA PriMAB resin with ligands modified with 5.2 kDa and 21.5 kDa PEG chains, respectively. PEGylation of ProA ligands allowed the resin to retain a higher percentage of static binding capacity relative to the unmodified resin upon digestion with chymotrypsin, a representative serine protease. The level of protection against digestion was independent of the PEG molecular weight or modification extent for the PEGylation chemistry used. Additionally, PEGylation of the ligands was found to decrease the level of non-specific binding of fluorescently labeled bovine serum albumin (BSA) aggregates to the surface of the resin particles as visualized via confocal laser scanning microscopy (CLSM). The level of aggregate binding decreased as the PEG molecular weight increased, but increasing the extent of modification with 5.2 kDa PEG chains had no effect. Further examination of resin particles via CLSM confirmed that the PEG chains on the modified ligands were capable of blocking the "hitchhiking" association of BSA, a mock contaminant, to an adsorbed mAb that is prone to BSA binding. Ligands modified with 21.5 kDa PEG chains were effective at blocking the association, while ligands modified with 5.2 kDa PEG chains were not. Finally, ligands with 21.5 kDa PEG chains increased the selectivity of the resin against host cell proteins (HCPs) produced by Chinese Hamster Ovary (CHO) cells by up to 37% during purification of a monoclonal antibody (mAb) from harvested cell culture fluid (HCCF) using a standard ProA chromatography protocol. The combined work suggests that PEGylating ProA chromatography media is a viable pathway for

Tunable axial gauge fields in engineered Weyl semimetals: semiclassical analysis and optical lattice implementations

Science.gov (United States)

Roy, Sthitadhi; Kolodrubetz, Michael; Goldman, Nathan; Grushin, Adolfo G.

2018-04-01

In this work, we describe a toolbox to realize and probe synthetic axial gauge fields in engineered Weyl semimetals. These synthetic electromagnetic fields, which are sensitive to the chirality associated with Weyl nodes, emerge due to spatially and temporally dependent shifts of the corresponding Weyl momenta. First, we introduce two realistic models, inspired by recent cold-atom developments, which are particularly suitable for the exploration of these synthetic axial gauge fields. Second, we describe how to realize and measure the effects of such axial fields through center-of-mass observables, based on semiclassical equations of motion and exact numerical simulations. In particular, we suggest realistic protocols to reveal an axial Hall response due to the axial electric field \

Premolar Axial Wall Height Effect on CAD/CAM Crown Retention

Science.gov (United States)

2016-05-24

OC axial wall height was required in a study that involved zirconia copings cemented on stainless steel dies. The results of this study reinforced...surface area was determined using a digital measuring microscope (Hirox). Scanned preparations (CEREC) were fitted with e.max CAD crowns and cemented ...Figure 14. RelyX Unicem Cementation

Probability analysis of dynamical effects of axial piston hydraulic motor

OpenAIRE

Sapietova Alzbeta; Dekys Vladimír; Sapieta Milan; Sulka Peter; Gajdos Lukas; Rojek Izabela

2018-01-01

The paper presents an analysis of impact force on stopper screw in axial piston hydraulic motor. The solution contains probabilistic description of input variables. If the output parameters of probabilistic solution are compared with arbitrary values and values acquired by analytical solution, the probability of proper operation of the device can be evaluated.

Combined MCD/DFT/TDDFT Study of the Electronic Structure of Axially Pyridine Coordinated Metallocorroles.

Science.gov (United States)

Rhoda, Hannah M; Crandall, Laura A; Geier, G Richard; Ziegler, Christopher J; Nemykin, Victor N

2015-05-18

A series of metallocorroles were investigated by UV-vis and magnetic circular dichroism spectroscopies. The diamagnetic distorted square-pyramidal main-group corrole Ga(tpfc)py (2), the diamagnetic distorted octahedral transition-metal adduct Co(tpfc)(py)2 (3), and paramagnetic distorted octahedral transition-metal complex Fe(tpfc)(py)2 (4) [H3tpfc = tris(perfluorophenyl)corrole] were studied to investigate similarities and differences in the electronic structure and spectroscopy of the closed- and open-shell metallocorroles. Similar to the free-base H3tpfc (1), inspection of the MCD Faraday B-terms for all of the macrocycles presented in this report revealed that a ΔHOMO MCD spectra. In addition, the MCD spectra of the cobalt and the iron complexes were also complicated by a number of charge-transfer states in the visible region. Iron complex 4 also exhibits a low-energy absorption in the NIR region (1023 nm). DFT and TDDFT calculations were used to elaborate the electronic structures and provide band assignments in UV-vis and MCD spectra of the metallocorroles. DFT and TDDFT calculations predict that the orientation of the axial pyridine ligand(s) has a very minor influence on the calculated electronic structures and absorption spectra in the target systems.

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.

Temporal and Spatial Variability in the Geochemistry of Axial and CoAxial Segment Lavas and their Mantle Sources

Science.gov (United States)

Smith, M. C.; Perfit, M. R.; Davis, C.; Kamenov, G. D.

2011-12-01

Three spatially related volcanic eruptions along the CoAxial Segment of the Juan de Fuca Ridge (JdFR) have documented emplacements between 1981 and 1993. Two of the historic flows outcrop at the "Flow Site" and were emplaced within less than 12 years and 500 m from one another. The third was emplaced at the "Floc Site" to the south in the 1980s. Previous studies have documented that CoAxial lavas are among the most incompatible element and isotopically depleted lavas along the entire JdFR, whereas the Axial Seamount segment immediately south of CoAxial has erupted the most chemically enriched lavas south of the Endeavor Segment. Geochemical studies have shown little temporal change in the chemistry of recent Axial Seamount eruptives, whereas CoAxial lavas exhibit distinct chemical differences over short time periods. Significant chemical differences observed among depleted CoAxial lavas emplaced close to one another in space and time are in marked contrast to the relatively constant chemical characteristics of enriched lavas erupted at the magmatically more robust Axial segment only 10's of kilometers to the south and west. New trace element and isotopic (Sr, Nd, Pb) geochemical analyses of historic and older CoAxial lavas have resulted in better documentation of interflow and intraflow chemical variation providing an improved understanding of spatial/temporal chemical variability in lavas, and further insight into JdFR magmatic processes. Modeling of major and trace element abundances suggest that the observed intraflow chemical variation within CoAxial lavas is largely due to shallow-level fractional crystallization but that a single fractional crystallization model cannot account for all interflow chemical variation. In fact, elemental and isotopic data require different parental magmas for each of the three recent CoAxial Segment lava flows suggesting very short-term differences or changes in the chemical character of the mantle source region. In particular

Role of ligands in permanganate oxidation of organics.

Science.gov (United States)

Jiang, Jin; Pang, Su-Yan; Ma, Jun

2010-06-01

We previously demonstrated that several ligands such as phosphate, pyrophosphate, EDTA, and humic acid could significantly enhance permanganate oxidation of triclosan (one phenolic biocide), which was explained by the contribution of ligand-stabilized reactive manganese intermediates in situ formed upon permanganate reduction. To further understand the underlying mechanism, we comparatively investigated the influence of ligands on permanganate oxidation of bisphenol A (BPA, one phenolic endocrine-disrupting chemical), carbamazepine (CBZ, a pharmaceutical containing the olefinic group), and methyl p-tolyl sulfoxide (TMSO, a typical oxygen-atom acceptor). Selected ligands exerted oxidation enhancement for BPA but had negligible influence for CBZ and TMSO. This was mainly attributed to the effects of identified Mn(III) complexes, which would otherwise disproportionate spontaneously in the absence of ligands. The one-electron oxidant Mn(III) species exhibited no reactivity toward CBZ and TMSO for which the two-electron oxygen donation may be the primary oxidation mechanism but readily oxidized BPA. The latter case was a function of pH, the complexing ligand, and the molar [Mn(III)]:[ligand] ratio, generally consistent with the patterns of ligand-affected permanganate oxidation. Moreover, the combination of the one-electron reduction of Mn(III) (Mn(III) + e(-) -->Mn(II)) and the Mn(VII)/Mn(II) reaction in excess ligands (Mn(VII) + 4Mn(II) ----> (ligands) 5Mn(III)) suggested a catalytic role of the Mn(III)/Mn(II) pair in permanganate oxidation of some phenolics in the presence of ligands.

Equilibria and kinetics for pH-dependent axial ligation of ethylester ...

Indian Academy of Sciences (India)

Unknown

N-donor ligands and a molecular mechanistic study of the Co–C bond. J V MADHURI, V ... entering ligands pH-independent second-order rate constants were calculated. The effect of ..... Co–C bond length variation and strain on the bond.

Self-field effects on electron dynamics in free-electron lasers with axial magnetic field

International Nuclear Information System (INIS)

Mirzanejhad, S.; Maraghechi, B.; Mohsenpour, T.

2004-01-01

A self-consistent method for the analysis of self-magnetic field for a free-electron laser with a one-dimensional helical wiggler and an axial guide magnetic field is presented. The equilibrium orbits and their stability, under the influence of self-electric and self-magnetic fields, are analyzed. New unstable orbits, in the first part of the Group I orbits and in the resonance region of the Group II orbits, are found. It is shown that an increase in the defocusing effect of self-fields will widen the unstable orbits. An anomalous self-field regime is found where an increase in the defocusing effect of self-fields can have stabilizing effect on the resonance region

Ligands in PSI structures

International Nuclear Information System (INIS)

Kumar, Abhinav; Chiu, Hsiu-Ju; Axelrod, Herbert L.; Morse, Andrew; Elsliger, Marc-André; Wilson, Ian A.; Deacon, Ashley

2010-01-01

A survey of the types and frequency of ligands that are bound to PSI structures is analyzed as well as their utility in functional annotation of previously uncharacterized proteins. Approximately 65% of PSI structures report some type of ligand(s) that is bound in the crystal structure. Here, a description is given of how such ligands are handled and analyzed at the JCSG and a survey of the types, variety and frequency of ligands that are observed in the PSI structures is also compiled and analyzed, including illustrations of how these bound ligands have provided functional clues for annotation of proteins with little or no previous experimental characterization. Furthermore, a web server was developed as a tool to mine and analyze the PSI structures for bound ligands and other identifying features

Ligand influences on properties of uranium coordination complexes. Structure, reactivity, and spectroscopy

International Nuclear Information System (INIS)

Kosog, Boris

2012-01-01

In this thesis several different aspects of uranium chemistry are presented. It was shown that terminal uranium(V) oxo and imido complexes [(( R ArO) 3 tacn)U V (O)] and [(( R ArO) 3 tacn)U V (NSiMe 3 )] (R = t Bu, Ad) can be oxidized by silver(I) hexafluoro-antimonate to the uranium(VI) oxo and imido complexes [(( R ArO) 3 tacn)U VI (O)]SbF 6 and [(( R ArO) 3 tacn)U VI (NSiMe 3 )]SbF 6 . While for the t Bu-derivative of the oxo complex an equatorial coordination is observed due to stabilization by the inverse trans-influence, normal axial coordination is observed for the Ad-derivative and both imido complexes. The inverse trans-influence was thus proven to be a key factor for the coordination mode of a terminal ligand on high valent uranium complexes. L III XANES was shown to be a great tool for the determination of oxidation states of uranium complexes. Therefore, a series of uranium complexes in all stable oxidation states for uranium, +III to +VI was prepared, and their spectra analyzed. All compounds bear only O-donor ligands in addition to the chlating trisaryloxide-tacn-ligand. A separation of 1.5 to 3 eV in the white line energy is observed between the different oxidation states. This series can be used as reference for compounds, where oxidation state assignment is not obvious, such as a ketyl radical complex [(( t-Bu Ar)O 3 tacn)U(O-C( t-Bu Ph) 2 .- )]. For this complex, the oxidation state of +IV could be assigned. Moreover, a series of isostructural uranium(IV) complexes was prepared. The influence of different ligands according to the spectrochemical series on the electronic and magnetic properties could be shown using UV/vis/NIR spectroscopy and variable temperature SQUID measurements. Calculations of uranium L III XANES spectra show a variation in the shape of the spectra and thus high resolution PFY-XANES would be a great tool to determine the electronic influence of these different axial ligands. Using the single N-anchored ligand system, the first

Computational analysis of a multistage axial compressor

Science.gov (United States)

Mamidoju, Chaithanya

Turbomachines are used extensively in Aerospace, Power Generation, and Oil & Gas Industries. Efficiency of these machines is often an important factor and has led to the continuous effort to improve the design to achieve better efficiency. The axial flow compressor is a major component in a gas turbine with the turbine's overall performance depending strongly on compressor performance. Traditional analysis of axial compressors involves throughflow calculations, isolated blade passage analysis, Quasi-3D blade-to-blade analysis, single-stage (rotor-stator) analysis, and multi-stage analysis involving larger design cycles. In the current study, the detailed flow through a 15 stage axial compressor is analyzed using a 3-D Navier Stokes CFD solver in a parallel computing environment. Methodology is described for steady state (frozen rotor stator) analysis of one blade passage per component. Various effects such as mesh type and density, boundary conditions, tip clearance and numerical issues such as turbulence model choice, advection model choice, and parallel processing performance are analyzed. A high sensitivity of the predictions to the above was found. Physical explanation to the flow features observed in the computational study are given. The total pressure rise verses mass flow rate was computed.

Rational Ligand Design for U(VI) and Pu(IV)

International Nuclear Information System (INIS)

Szigethy, Geza

2009-01-01

Nuclear power is an attractive alternative to hydrocarbon-based energy production at a time when moving away from carbon-producing processes is widely accepted as a significant developmental need. Hence, the radioactive actinide power sources for this industry are necessarily becoming more widespread, which is accompanied by the increased risk of exposure to both biological and environmental systems. This, in turn, requires the development of technology designed to remove such radioactive threats efficiently and selectively from contaminated material, whether that be contained nuclear waste streams or the human body. Raymond and coworkers (University of California, Berkeley) have for decades investigated the interaction of biologically-inspired, hard Lewis-base ligands with high-valent, early-actinide cations. It has been established that such ligands bind strongly to the hard Lewis-acidic early actinides, and many poly-bidentate ligands have been developed and shown to be effective chelators of actinide contaminants in vivo. Work reported herein explores the effect of ligand geometry on the linear U(IV) dioxo dication (uranyl, UO 2 2+ ). The goal is to utilize rational ligand design to develop ligands that exhibit shape selectivity towards linear dioxo cations and provides thermodynamically favorable binding interactions. The uranyl complexes with a series of tetradentate 3-hydroxy-pyridin-2-one (3,2-HOPO) ligands were studied in both the crystalline state as well as in solution. Despite significant geometric differences, the uranyl affinities of these ligands vary only slightly but are better than DTPA, the only FDA-approved chelation therapy for actinide contamination. The terepthalamide (TAM) moiety was combined into tris-beidentate ligands with 1,2- and 3,2-HOPO moieties were combined into hexadentate ligands whose structural preferences and solution thermodynamics were measured with the uranyl cation. In addition to achieving coordinative saturation, these

Rational Ligand Design for U(VI) and Pu(IV)

Energy Technology Data Exchange (ETDEWEB)

Szigethy, Geza [Univ. of California, Berkeley, CA (United States)

2009-08-12

Nuclear power is an attractive alternative to hydrocarbon-based energy production at a time when moving away from carbon-producing processes is widely accepted as a significant developmental need. Hence, the radioactive actinide power sources for this industry are necessarily becoming more widespread, which is accompanied by the increased risk of exposure to both biological and environmental systems. This, in turn, requires the development of technology designed to remove such radioactive threats efficiently and selectively from contaminated material, whether that be contained nuclear waste streams or the human body. Raymond and coworkers (University of California, Berkeley) have for decades investigated the interaction of biologically-inspired, hard Lewis-base ligands with high-valent, early-actinide cations. It has been established that such ligands bind strongly to the hard Lewis-acidic early actinides, and many poly-bidentate ligands have been developed and shown to be effective chelators of actinide contaminants in vivo. Work reported herein explores the effect of ligand geometry on the linear U(IV) dioxo dication (uranyl, UO₂ ²⁺). The goal is to utilize rational ligand design to develop ligands that exhibit shape selectivity towards linear dioxo cations and provides thermodynamically favorable binding interactions. The uranyl complexes with a series of tetradentate 3-hydroxy-pyridin-2-one (3,2-HOPO) ligands were studied in both the crystalline state as well as in solution. Despite significant geometric differences, the uranyl affinities of these ligands vary only slightly but are better than DTPA, the only FDA-approved chelation therapy for actinide contamination. The terepthalamide (TAM) moiety was combined into tris-beidentate ligands with 1,2- and 3,2-HOPO moieties were combined into hexadentate ligands whose structural preferences and solution thermodynamics were measured with the uranyl cation. In addition to achieving coordinative

Ligand photo-isomerization triggers conformational changes in iGluR2 ligand binding domain.

Directory of Open Access Journals (Sweden)

Tino Wolter

Full Text Available Neurological glutamate receptors bind a variety of artificial ligands, both agonistic and antagonistic, in addition to glutamate. Studying their small molecule binding properties increases our understanding of the central nervous system and a variety of associated pathologies. The large, oligomeric multidomain membrane protein contains a large and flexible ligand binding domains which undergoes large conformational changes upon binding different ligands. A recent application of glutamate receptors is their activation or inhibition via photo-switchable ligands, making them key systems in the emerging field of optochemical genetics. In this work, we present a theoretical study on the binding mode and complex stability of a novel photo-switchable ligand, ATA-3, which reversibly binds to glutamate receptors ligand binding domains (LBDs. We propose two possible binding modes for this ligand based on flexible ligand docking calculations and show one of them to be analogues to the binding mode of a similar ligand, 2-BnTetAMPA. In long MD simulations, it was observed that transitions between both binding poses involve breaking and reforming the T686-E402 protein hydrogen bond. Simulating the ligand photo-isomerization process shows that the two possible configurations of the ligand azo-group have markedly different complex stabilities and equilibrium binding modes. A strong but slow protein response is observed after ligand configuration changes. This provides a microscopic foundation for the observed difference in ligand activity upon light-switching.

Method to Measure Tone of Axial and Proximal Muscle

Science.gov (United States)

Gurfinkel, Victor S.; Cacciatore, Timothy W.; Cordo, Paul J.; Horak, Fay B.

2011-01-01

The control of tonic muscular activity remains poorly understood. While abnormal tone is commonly assessed clinically by measuring the passive resistance of relaxed limbs1, no systems are available to study tonic muscle control in a natural, active state of antigravity support. We have developed a device (Twister) to study tonic regulation of axial and proximal muscles during active postural maintenance (i.e. postural tone). Twister rotates axial body regions relative to each other about the vertical axis during stance, so as to twist the neck, trunk or hip regions. This twisting imposes length changes on axial muscles without changing the body's relationship to gravity. Because Twister does not provide postural support, tone must be regulated to counteract gravitational torques. We quantify this tonic regulation by the restive torque to twisting, which reflects the state of all muscles undergoing length changes, as well as by electromyography of relevant muscles. Because tone is characterized by long-lasting low-level muscle activity, tonic control is studied with slow movements that produce "tonic" changes in muscle length, without evoking fast "phasic" responses. Twister can be reconfigured to study various aspects of muscle tone, such as co-contraction, tonic modulation to postural changes, tonic interactions across body segments, as well as perceptual thresholds to slow axial rotation. Twister can also be used to provide a quantitative measurement of the effects of disease on axial and proximal postural tone and assess the efficacy of intervention. PMID:22214974

Upregulation of matrix synthesis in chondrocyte-seeded agarose following sustained bi-axial cyclic loading

Directory of Open Access Journals (Sweden)

Belinda Pingguan-Murphy

2012-08-01

Full Text Available OBJECTIVES: The promotion of extracellular matrix synthesis by chondrocytes is a requisite part of an effective cartilage tissue engineering strategy. The aim of this in vitro study was to determine the effect of bi-axial cyclic mechanical loading on cell proliferation and the synthesis of glycosaminoglycans by chondrocytes in threedimensional cultures. METHOD: A strain comprising 10% direct compression and 1% compressive shear was applied to bovine chondrocytes seeded in an agarose gel during two 12-hour conditioning periods separated by a 12-hour resting period. RESULTS: The bi-axial-loaded chondrocytes demonstrated a significant increase in glycosaminoglycan synthesis compared with samples exposed to uni-axial or no loading over the same period (p<0.05. The use of a free-swelling recovery period prior to the loading regime resulted in additional glycosaminoglycan production and a significant increase in DNA content (p<0.05, indicating cell proliferation. CONCLUSIONS: These results demonstrate that the use of a bi-axial loading regime results in increased matrix production compared with uni-axial loading.

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.

Taming axial dispersion in hydrodynamic chromatography columns through wall patterning

Science.gov (United States)

Adrover, Alessandra; Cerbelli, Stefano; Giona, Massimiliano

2018-04-01

A well-known limitation of hydrodynamic chromatography arises from the synergistic interaction between transverse diffusion and streamwise convection, which enhances axial dispersion through the Taylor-Aris mechanism. We show that a periodic sequence of slip/no-slip conditions at the channel walls (e.g., representing wall indentations hosting stable air pockets) can significantly reduce axial dispersion, thus enhancing separation performance. The theoretical/numerical analysis is based on a generalization of Brenner's macrotransport approach to solute transport, here modified to account for the finite-size of the suspended particles. The most effective dispersion-taming outcome is observed when the alternating sequence of slip/no-slip conditions yields non-vanishing cross-sectional flow components. The combination of these components with the hindering interaction between the channel boundaries and the finite-sized particles gives rise to a non-trivial solution of Brenner's problem on the unit periodic cell, where the cross-sectional particle number density departs from the spatially homogeneous condition. In turn, this effect impacts upon the solution of the so-called b-field defining the large-scale dispersion tensor, with an overall decremental effect on the axial dispersion coefficient and on the Height Equivalent of a Theoretical Plate.

Axial vector mass spectrum and mixing angles

International Nuclear Information System (INIS)

Caffarelli, R.V.; Kang, K.

1976-01-01

Spectral sum rules of the axial-vector current and axial-vector current-pseudoscalar field are used to study the axial-vector mass spectrum and mixing angles, as well as the decay constants and mixing angles of the pseudoscalar mesons. In general, the result is quite persuasive for the existence of the Jsup(PC) = 1 ++ multiplet in which one has a canonical D-E mixing. (Auth.)

Insights into an original pocket-ligand pair classification: a promising tool for ligand profile prediction.

Directory of Open Access Journals (Sweden)

Stéphanie Pérot

Full Text Available Pockets are today at the cornerstones of modern drug discovery projects and at the crossroad of several research fields, from structural biology to mathematical modeling. Being able to predict if a small molecule could bind to one or more protein targets or if a protein could bind to some given ligands is very useful for drug discovery endeavors, anticipation of binding to off- and anti-targets. To date, several studies explore such questions from chemogenomic approach to reverse docking methods. Most of these studies have been performed either from the viewpoint of ligands or targets. However it seems valuable to use information from both ligands and target binding pockets. Hence, we present a multivariate approach relating ligand properties with protein pocket properties from the analysis of known ligand-protein interactions. We explored and optimized the pocket-ligand pair space by combining pocket and ligand descriptors using Principal Component Analysis and developed a classification engine on this paired space, revealing five main clusters of pocket-ligand pairs sharing specific and similar structural or physico-chemical properties. These pocket-ligand pair clusters highlight correspondences between pocket and ligand topological and physico-chemical properties and capture relevant information with respect to protein-ligand interactions. Based on these pocket-ligand correspondences, a protocol of prediction of clusters sharing similarity in terms of recognition characteristics is developed for a given pocket-ligand complex and gives high performances. It is then extended to cluster prediction for a given pocket in order to acquire knowledge about its expected ligand profile or to cluster prediction for a given ligand in order to acquire knowledge about its expected pocket profile. This prediction approach shows promising results and could contribute to predict some ligand properties critical for binding to a given pocket, and conversely

Insights into an original pocket-ligand pair classification: a promising tool for ligand profile prediction.

Science.gov (United States)

Pérot, Stéphanie; Regad, Leslie; Reynès, Christelle; Spérandio, Olivier; Miteva, Maria A; Villoutreix, Bruno O; Camproux, Anne-Claude

2013-01-01

Pockets are today at the cornerstones of modern drug discovery projects and at the crossroad of several research fields, from structural biology to mathematical modeling. Being able to predict if a small molecule could bind to one or more protein targets or if a protein could bind to some given ligands is very useful for drug discovery endeavors, anticipation of binding to off- and anti-targets. To date, several studies explore such questions from chemogenomic approach to reverse docking methods. Most of these studies have been performed either from the viewpoint of ligands or targets. However it seems valuable to use information from both ligands and target binding pockets. Hence, we present a multivariate approach relating ligand properties with protein pocket properties from the analysis of known ligand-protein interactions. We explored and optimized the pocket-ligand pair space by combining pocket and ligand descriptors using Principal Component Analysis and developed a classification engine on this paired space, revealing five main clusters of pocket-ligand pairs sharing specific and similar structural or physico-chemical properties. These pocket-ligand pair clusters highlight correspondences between pocket and ligand topological and physico-chemical properties and capture relevant information with respect to protein-ligand interactions. Based on these pocket-ligand correspondences, a protocol of prediction of clusters sharing similarity in terms of recognition characteristics is developed for a given pocket-ligand complex and gives high performances. It is then extended to cluster prediction for a given pocket in order to acquire knowledge about its expected ligand profile or to cluster prediction for a given ligand in order to acquire knowledge about its expected pocket profile. This prediction approach shows promising results and could contribute to predict some ligand properties critical for binding to a given pocket, and conversely, some key pocket

Axial magnetic field restriction of plasma sheath in a coaxial discharge

International Nuclear Information System (INIS)

Masoud, M. M.; Soliman, H. M.; Ibrahim, F. A.

1999-01-01

The study deals with the effect of an applied axial magnetic field on the dynamics and parameters of the plasma sheath and the expanded plasma in a coaxial discharge. Experimental investigations were carried out with a 3 kJ coaxial discharge device of a Mather geometry. The discharge takes place in Hydrogen gas with base pressure of 1 torr. The experiments were conducted with a 10 kV bank voltage, which corresponds to 100 kA discharge currents. The investigations have shown that the maximum axial plasma sheath velocity is decreased by 20% when applying the external axial magnetic field along the coaxial electrodes of intensity 2.6 kG. The experimental results of axial magnetic field intensity B z along the coaxial electrodes indicated that the application of external axial magnetic field causes an increases of B z ∼ 40% at a mid-distance between the breech and the muzzle and a decrease by 75% at the muzzle. The experimental results of expanded plasma electron temperature T e and density n e cleared that when the axial magnetic field is applied the maximum T e is decreased by 2.6 and 3 times, while the maximum n e is increased by 2.8 and 2 times for the first and second half cycles respectively. (author)

Axial flow heat exchanger devices and methods for heat transfer using axial flow devices

Science.gov (United States)

Koplow, Jeffrey P.

2016-02-16

Systems and methods described herein are directed to rotary heat exchangers configured to transfer heat to a heat transfer medium flowing in substantially axial direction within the heat exchangers. Exemplary heat exchangers include a heat conducting structure which is configured to be in thermal contact with a thermal load or a thermal sink, and a heat transfer structure rotatably coupled to the heat conducting structure to form a gap region between the heat conducting structure and the heat transfer structure, the heat transfer structure being configured to rotate during operation of the device. In example devices heat may be transferred across the gap region from a heated axial flow of the heat transfer medium to a cool stationary heat conducting structure, or from a heated stationary conducting structure to a cool axial flow of the heat transfer medium.

Dispersion relation and growth rate in a Cherenkov free electron laser: Finite axial magnetic field

International Nuclear Information System (INIS)

Kheiri, Golshad; Esmaeilzadeh, Mahdi

2013-01-01

A theoretical analysis is presented for dispersion relation and growth rate in a Cherenkov free electron laser with finite axial magnetic field. It is shown that the growth rate and the resonance frequency of Cherenkov free electron laser increase with increasing axial magnetic field for low axial magnetic fields, while for high axial magnetic fields, they go to a saturation value. The growth rate and resonance frequency saturation values are exactly the same as those for infinite axial magnetic field approximation. The effects of electron beam self-fields on growth rate are investigated, and it is shown that the growth rate decreases in the presence of self-fields. It is found that there is an optimum value for electron beam density and Lorentz relativistic factor at which the maximum growth rate can take place. Also, the effects of velocity spread of electron beam are studied and it is found that the growth rate decreases due to the electron velocity spread

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.

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

Numerical investigations on the effect of the axial interval between intensifying spacer grids on the critical heat flux value for fuel assemblies with non-uniform axial power distribution

International Nuclear Information System (INIS)

Kireeva, D.; Oleksyuk, D.

2015-01-01

In this paper a number of numerical studies on intensifying heat exchange conducted by NRC 'Kurchatov Institute' are presented. A standardised heat exchange intensifying spacer grid (UDRI) can be installed at any height along the fuel assembly (FA) heat-generating section. When installed at the bottom of a fuel assembly, the UDRI facilitates intensive coolant mixing; the UDRI mounted at the top of a FA provides better mixing and the enhancement in heat exchange. The application of the heat exchange intensifying spacer grids results in better flattening of the coolant parameters along the cross-section and higher critical heat flux ratio. The investigations were carried out by means of numerical code SC-INT using mesh generation that have been specially designed by NRC 'Kurchatov Institute' to perform calculations for fuel assemblies equipped with the intensifying spacer grids. The effect of the axial interval between UDRI grids on the critical heat flux value for two typical axial power shapes has been investigated. The derived optimal solutions for the positioning of intensifying grids are also presented

PWR AXIAL BURNUP PROFILE ANALYSIS

International Nuclear Information System (INIS)

J.M. Acaglione

2003-01-01

The purpose of this activity is to develop a representative ''limiting'' axial burnup profile for pressurized water reactors (PWRs), which would encompass the isotopic axial variations caused by different assembly irradiation histories, and produce conservative isotopics with respect to criticality. The effect that the low burnup regions near the ends of spent fuel have on system reactivity is termed the ''end-effect''. This calculation will quantify the end-effects associated with Pressurized Water Reactor (PWR) fuel assemblies emplaced in a hypothetical 21 PWR waste package. The scope of this calculation covers an initial enrichment range of 3.0 through 5.0 wt% U-235 and a burnup range of 10 through 50 GWd/MTU. This activity supports the validation of the process for ensuring conservative generation of spent fuel isotopics with respect to criticality safety applications, and the use of burnup credit for commercial spent nuclear fuel. The intended use of these results will be in the development of PWR waste package loading curves, and applications involving burnup credit. Limitations of this evaluation are that the limiting profiles are only confirmed for use with the B andW 15 x 15 fuel assembly design. However, this assembly design is considered bounding of all other typical commercial PWR fuel assembly designs. This calculation is subject to the Quality Assurance Requirements and Description (QARD) because this activity supports investigations of items or barriers on the Q-list (YMP 2001)

Studies on the effect of the axial magnetic field on the x-ray bremsstrahlung in a 2.45 GHz permanent magnet microwave ion source

International Nuclear Information System (INIS)

Kumar, Narender; Rodrigues, G.; Lakshmy, P. S.; Mathur, Y.; Ahuja, R.; Kanjilal, D.; Baskaran, R.

2014-01-01

A compact microwave ion source has been designed and developed for operation at a frequency of 2.45 GHz. The axial magnetic field is based on two permanent magnet rings, operating in the “off-resonance” mode and is tunable by moving the permanent magnets. In order to understand the electron energy distribution function, x-ray bremsstrahlung has been measured in the axial direction. Simulation studies on the x-ray bremsstrahlung have been carried out to compare with the experimental results. The effect of the axial magnetic field with respect to the microwave launching position and the position of the extraction electrode on the x-ray bremsstrahlung have been studied

Studies on the effect of the axial magnetic field on the x-ray bremsstrahlung in a 2.45 GHz permanent magnet microwave ion source

Energy Technology Data Exchange (ETDEWEB)

Kumar, Narender; Rodrigues, G., E-mail: gerosro@gmail.com; Lakshmy, P. S.; Mathur, Y.; Ahuja, R.; Kanjilal, D. [Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi (India); Baskaran, R. [Indira Gandhi Centre for Atomic Research, Kalpakkam, Tamilnadu (India)

2014-02-15

A compact microwave ion source has been designed and developed for operation at a frequency of 2.45 GHz. The axial magnetic field is based on two permanent magnet rings, operating in the “off-resonance” mode and is tunable by moving the permanent magnets. In order to understand the electron energy distribution function, x-ray bremsstrahlung has been measured in the axial direction. Simulation studies on the x-ray bremsstrahlung have been carried out to compare with the experimental results. The effect of the axial magnetic field with respect to the microwave launching position and the position of the extraction electrode on the x-ray bremsstrahlung have been studied.

Studies on the effect of the axial magnetic field on the x-ray bremsstrahlung in a 2.45 GHz permanent magnet microwave ion source.

Science.gov (United States)

Kumar, Narender; Rodrigues, G; Lakshmy, P S; Baskaran, R; Mathur, Y; Ahuja, R; Kanjilal, D

2014-02-01

A compact microwave ion source has been designed and developed for operation at a frequency of 2.45 GHz. The axial magnetic field is based on two permanent magnet rings, operating in the "off-resonance" mode and is tunable by moving the permanent magnets. In order to understand the electron energy distribution function, x-ray bremsstrahlung has been measured in the axial direction. Simulation studies on the x-ray bremsstrahlung have been carried out to compare with the experimental results. The effect of the axial magnetic field with respect to the microwave launching position and the position of the extraction electrode on the x-ray bremsstrahlung have been studied.

A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.

Science.gov (United States)

Poznański, Jarosław; Poznańska, Anna; Shugar, David

2014-01-01

Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the type of donor-acceptor pair. Interestingly, lengths of hydrogen bonds between a protein and a halogenated ligand are visibly shorter than those estimated for the same family of proteins in complexes with non-halogenated ligands. Taking into account the effect of halogenation on hydrogen bonding is thus important when evaluating structural and/or energetic parameters of ligand-protein complexes. All these observations are consistent with the concept that halogenation increases the acidity of the proximal amino/imino/hydroxyl groups and thus makes them better, i.e. stronger, H-bond donors.

Steric and Stereochemical Modulation in Pyridyl- and Quinolyl-Containing Ligands

Directory of Open Access Journals (Sweden)

Zhaohua Dai

2016-12-01

Full Text Available Nitrogen-containing pyridine and quinoline are outstanding platforms on which excellent ionophores and sensors for metal ions can be built. Steric and stereochemical effects can be used to modulate the affinity and selectivity of such ligands toward different metal ions on the coordination chemistry front. On the signal transduction front, such effects can also be used to modulate optical responses of these ligands in metal sensing systems. In this review, steric modulation of achiral ligands and stereochemical modulation in chiral ligands, especially ionophores and sensors for zinc, copper, silver, and mercury, are examined using published structural and spectral data. Although it might be more challenging to construct chiral ligands than achiral ones, isotropic and anisotropic absorption signals from a single chiroptical fluorescent sensor provide not only detection but also differentiation of multiple analytes with high selectivity.

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

International Nuclear Information System (INIS)

Sweet, E.M.; McLardy, J.L.

1984-01-01

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 [fr

Strong ligand field effects of blue phosphorescent Ir(III) complexes with phenylpyrazole and phosphines.

Science.gov (United States)

Park, Se Won; Ham, Ho Wan; Kim, Young Sik

2012-04-01

In the paper, we describe new Ir complexes for achieving efficient blue phosphorescence. New blue-emitting mixed-ligand Ir complexes comprising one cyclometalating, two phosphines trans to each other such as Ir(dppz)(PPh3)2(H)(L) (Ll= Cl, NCMe+, CN), [dppz = 3,5-Diphenylpyrazole] were synthesized and studied to tune the phosphorescence wavelength to the deep blue region and to enhance the luminescence efficiencies. To gain insight into the factors responsible for the emission color change and the variation of luminescence efficiency, we investigate the electron-withdrawing capabilities of ancillary ligands using DFT and TD-DFT calculations on the ground and excited states of the complexes. To achieve deep blue emission and increase the emission efficiency, (1) we substitute the phenyl group on the 3-position of the pyrazole ring that lowers the triplet energy enough that the quenching channel is not thermally accessible and (2) change the ancillary ligands coordinated to iridium atom to phosphine and cyano groups known as very strong field ligands. Their inclusion in the coordination sphere can increase the HOMO-LUMO gap to achieve the hypsochromic shift in emission color and lower the HOMO and LUMO energy level, which causes a large d-orbital energy splitting and avoids the quenching effect to improve the luminescence efficiency. The maximum emission spectra of Ir(dppz)(PPh3)2(H)(CI) and Ir(dppz)(PPh3)2(H)(CN) were in the ranges of 439, 432 nm, respectively.

HTS axial flux induction motor with analytic and FEA modeling

Energy Technology Data Exchange (ETDEWEB)

Li, S., E-mail: alexlee.zn@gmail.com; Fan, Y.; Fang, J.; Qin, W.; Lv, G.; Li, J.H.

2013-11-15

Highlights: •A high temperature superconductor axial flux induction motor and a novel maglev scheme are presented. •Analytic method and finite element method have been adopted to model the motor and to calculate the force. •Magnetic field distribution in HTS coil is calculated by analytic method. •An effective method to improve the critical current of HTS coil is presented. •AC losses of HTS coils in the HTS axial flux induction motor are estimated and tested. -- Abstract: This paper presents a high-temperature superconductor (HTS) axial-flux induction motor, which can output levitation force and torque simultaneously. In order to analyze the character of the force, analytic method and finite element method are adopted to model the motor. To make sure the HTS can carry sufficiently large current and work well, the magnetic field distribution in HTS coil is calculated. An effective method to improve the critical current of HTS coil is presented. Then, AC losses in HTS windings in the motor are estimated and tested.

HTS axial flux induction motor with analytic and FEA modeling

International Nuclear Information System (INIS)

Li, S.; Fan, Y.; Fang, J.; Qin, W.; Lv, G.; Li, J.H.

2013-01-01

Highlights: •A high temperature superconductor axial flux induction motor and a novel maglev scheme are presented. •Analytic method and finite element method have been adopted to model the motor and to calculate the force. •Magnetic field distribution in HTS coil is calculated by analytic method. •An effective method to improve the critical current of HTS coil is presented. •AC losses of HTS coils in the HTS axial flux induction motor are estimated and tested. -- Abstract: This paper presents a high-temperature superconductor (HTS) axial-flux induction motor, which can output levitation force and torque simultaneously. In order to analyze the character of the force, analytic method and finite element method are adopted to model the motor. To make sure the HTS can carry sufficiently large current and work well, the magnetic field distribution in HTS coil is calculated. An effective method to improve the critical current of HTS coil is presented. Then, AC losses in HTS windings in the motor are estimated and tested

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

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.

Exact and Effective Pair-Wise Potential for Protein-Ligand Interactions Obtained from a Semiempirical Energy Partition

Directory of Open Access Journals (Sweden)

André Melo

2008-09-01

Full Text Available In this work, the partition method introduced by Carvalho and Melo was used to study the complex between Cucurbita maxima trypsin inhibitor (CMTI-I and glycerol at the AM1 level. An effective potential, combining non-bonding and polarization plus charge transfer (PLCT terms, was introduced to evaluate the magnitude of the interaction between each amino acid and the ligand. In this case study, the nonbonding–PLCT noncompensation characterizes the stabilization energy of the association process in study. The main residues (Gly29, Cys3 and Arg5 with net attractive effects and Arg1 (with a net repulsive effect, responsible by the stability of protein-ligand complex, are associated with large nonbonding energies non-compensated by PLCT effects. The results obtained enable us to conclude that the present decomposition scheme can be used for understanding the cohesive phenomena in proteins.

Effects of sulfate ligand on uranyl carbonato surface species on ferrihydrite surfaces.

Science.gov (United States)

Arai, Yuji; Fuller, C C

2012-01-01

Understanding uranium (U) sorption processes in permeable reactive barriers (PRB) are critical in modeling reactive transport for evaluating PRB performance at the Fry Canyon demonstration site in Utah, USA. To gain insight into the U sequestration mechanism in the amorphous ferric oxyhydroxide (AFO)-coated gravel PRB, U(VI) sorption processes on ferrihydrite surfaces were studied in 0.01 M Na(2)SO(4) solutions to simulate the major chemical composition of U-contaminated groundwater (i.e., [SO(4)(2-)] ~13 mM L(-1)) at the site. Uranyl sorption was greater at pH 7.5 than that at pH 4 in both air- and 2% pCO(2)-equilibrated systems. While there were negligible effects of sulfate ligands on the pH-dependent U(VI) sorption (carbonato U(VI) ternary surface species became more important. At 2% pCO(2), there was no contribution of sulfate ligands on the U(VI) ternary surface species. Instead, a mixture of bis-carbonato inner-sphere (38%) and tris-carbonato outer-sphere U(VI) ternary surface species (62%) was found at pH 7.62. The study suggests that the competitive ligand (bicarbonate and sulfate) coordination on U(VI) surface species might be important in evaluating the U solid-state speciation in the AFO PRB at the study site where pCO(2) fluctuates between 1 and 2 pCO(2)%. Copyright © 2011 Elsevier Inc. All rights reserved.

Receptor-ligand binding sites and virtual screening.

Science.gov (United States)

Hattotuwagama, Channa K; Davies, Matthew N; Flower, Darren R

2006-01-01

Within the pharmaceutical industry, the ultimate source of continuing profitability is the unremitting process of drug discovery. To be profitable, drugs must be marketable: legally novel, safe and relatively free of side effects, efficacious, and ideally inexpensive to produce. While drug discovery was once typified by a haphazard and empirical process, it is now increasingly driven by both knowledge of the receptor-mediated basis of disease and how drug molecules interact with receptors and the wider physiome. Medicinal chemistry postulates that to understand a congeneric ligand series, or set thereof, is to understand the nature and requirements of a ligand binding site. Likewise, structural molecular biology posits that to understand a binding site is to understand the nature of ligands bound therein. Reality sits somewhere between these extremes, yet subsumes them both. Complementary to rules of ligand design, arising through decades of medicinal chemistry, structural biology and computational chemistry are able to elucidate the nature of binding site-ligand interactions, facilitating, at both pragmatic and conceptual levels, the drug discovery process.

A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.

Directory of Open Access Journals (Sweden)

Jarosław Poznański

Full Text Available Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the type of donor-acceptor pair. Interestingly, lengths of hydrogen bonds between a protein and a halogenated ligand are visibly shorter than those estimated for the same family of proteins in complexes with non-halogenated ligands. Taking into account the effect of halogenation on hydrogen bonding is thus important when evaluating structural and/or energetic parameters of ligand-protein complexes. All these observations are consistent with the concept that halogenation increases the acidity of the proximal amino/imino/hydroxyl groups and thus makes them better, i.e. stronger, H-bond donors.

Sigma-1 and Sigma-2 receptor ligands induce apoptosis and autophagy but have opposite effect on cell proliferation in uveal melanoma.

Science.gov (United States)

Longhitano, Lucia; Castracani, Carlo Castruccio; Tibullo, Daniele; Avola, Roberto; Viola, Maria; Russo, Giuliano; Prezzavento, Orazio; Marrazzo, Agostino; Amata, Emanuele; Reibaldi, Michele; Longo, Antonio; Russo, Andrea; Parrinello, Nunziatina Laura; Volti, Giovanni Li

2017-10-31

Uveal melanoma is the most common primary intraocular tumor in adults, with about 1200-1500 new cases occurring per year in the United States. Metastasis is a frequent occurrence in uveal melanoma, and outcomes are poor once distant spread occurs and no clinically significant chemotherapeutic protocol is so far available. The aim of the present study was to test the effect of various σ 1 and σ 2 receptor ligands as a possible pharmacological strategy for this rare tumor. Human uveal melanoma cells (92.1) were treated with various concentrations of different σ 2 ligands (haloperidol and haloperidol metabolite II) and σ 1 ligand ((+)-pentazocine) at various concentrations (1, 10 and 25 μM) and time points (0, 4 h, 8 h, 24 h and 48 h). Cell proliferation and migration were evaluated respectively by continuous cell monitoring by xCELLigence analysis, clonogenic assay and wound healing. Apoptosis and autophagy were also measured by cytofluorimetric and microscopy analysis. Our results showed that σ 2 receptor ligands significantly reduced cell proliferation whereas (+)-pentazocine exhibited opposite results. All tested ligands showed significant decrease in cell migration. Interestingly, both σ 1 and σ 2 receptor ligands showed significant increase of autophagy and apoptosis at all concentrations. Taken all together these results suggest that sigma receptors mediates opposite biological effects but they also share common pharmacological effect on apoptosis and autophagy in uveal melanoma. In conclusion, these data provide the first evidence that sigma receptors may represent a "druggable" target to develop new chemotherapic agent for uveal melanoma.

Energy Dissipation in Sandwich Structures During Axial Compression

DEFF Research Database (Denmark)

Urban, Jesper

2002-01-01

The purpose of this paper is to investigate the energy dissipation in sandwich structures during axial crushing. Axial crushing tests on six sandwich elements are described. The sandwich elements consist of a polyurethane core and E-glass/Polyester skin. The elements compare to full-scale structu......The purpose of this paper is to investigate the energy dissipation in sandwich structures during axial crushing. Axial crushing tests on six sandwich elements are described. The sandwich elements consist of a polyurethane core and E-glass/Polyester skin. The elements compare to full...

Improved axial position detection in optical tweezers measurements

DEFF Research Database (Denmark)

Dreyer, Jakob Kisbye; Berg-Sørensen, Kirstine; Oddershede, Lene

2004-01-01

We investigate the axial position detection of a trapped microsphere in an optical trap by using a quadrant photodiode. By replacing the photodiode with a CCD camera, we obtain detailed information on the light scattered by the microsphere. The correlation of the interference pattern with the axial...... position displays complex behavior with regions of positive and negative interference. By analyzing the scattered light intensity as a function of the axial position of the trapped sphere, we propose a simple method to increase the sensitivity and control the linear range of axial position detection....

Statistical Estimation of the Protein-Ligand Binding Free Energy Based On Direct Protein-Ligand Interaction Obtained by Molecular Dynamics Simulation

Directory of Open Access Journals (Sweden)

Haruki Nakamura

2012-09-01

Full Text Available We have developed a method for estimating protein-ligand binding free energy (DG based on the direct protein-ligand interaction obtained by a molecular dynamics simulation. Using this method, we estimated the DG value statistically by the average values of the van der Waals and electrostatic interactions between each amino acid of the target protein and the ligand molecule. In addition, we introduced fluctuations in the accessible surface area (ASA and dihedral angles of the protein-ligand complex system as the entropy terms of the DG estimation. The present method included the fluctuation term of structural change of the protein and the effective dielectric constant. We applied this method to 34 protein-ligand complex structures. As a result, the correlation coefficient between the experimental and calculated DG values was 0.81, and the average error of DG was 1.2 kcal/mol with the use of the fixed parameters. These results were obtained from a 2 nsec molecular dynamics simulation.

Comparison of femoropopliteal artery stents under axial and radial compression, axial tension, bending, and torsion deformations.

Science.gov (United States)

Maleckis, Kaspars; Deegan, Paul; Poulson, William; Sievers, Cole; Desyatova, Anastasia; MacTaggart, Jason; Kamenskiy, Alexey

2017-11-01

High failure rates of Peripheral Arterial Disease (PAD) stenting appear to be associated with the inability of certain stent designs to accommodate severe biomechanical environment of the femoropopliteal artery (FPA) that bends, twists, and axially compresses during limb flexion. Twelve Nitinol stents (Absolute Pro, Supera, Lifestent, Innova, Zilver, Smart Control, Smart Flex, EverFlex, Viabahn, Tigris, Misago, and Complete SE) were quasi-statically tested under bench-top axial and radial compression, axial tension, bending, and torsional deformations. Stents were compared in terms of force-strain behavior, stiffness, and geometrical shape under each deformation mode. Tigris was the least stiff stent under axial compression (6.6N/m axial stiffness) and bending (0.1N/m) deformations, while Smart Control was the stiffest (575.3N/m and 105.4N/m, respectively). Under radial compression Complete SE was the stiffest (892.8N/m), while Smart Control had the lowest radial stiffness (211.0N/m). Viabahn and Supera had the lowest and highest torsional stiffness (2.2μNm/° and 959.2μNm/°), respectively. None of the 12 PAD stents demonstrated superior characteristics under all deformation modes and many experienced global buckling and diameter pinching. Though it is yet to be determined which of these deformation modes might have greater clinical impact, results of the current analysis may help guide development of new stents with improved mechanical characteristics. Copyright © 2017 Elsevier Ltd. All rights reserved.

Involvement of the Retinoid X Receptor Ligand in the Anti-Inflammatory Effect Induced by Peroxisome Proliferator-Activated Receptor Agonist In Vivo

Directory of Open Access Journals (Sweden)

Atsuki Yamamoto

2011-01-01

Full Text Available Peroxisome proliferator-activated receptor γ (PPARγ forms a heterodimeric DNA-binding complex with retinoid X receptors (RXRs. It has been reported that the effect of the PPAR agonist is reduced in hepatocyte RXR-deficient mice. Therefore, it is suggested that the endogenous RXR ligand is involved in the PPARγ agonist-induced anti-inflammatory effect. However, the participation of the RXR ligand in the PPARγ-induced anti-inflammatory effect is unknown. Here, we investigated the influence of RXR antagonist on the anti-inflammatory effect of PPARγ agonist pioglitazone in carrageenan test. In addition, we also examined the influence of PPAR antagonist on the anti-inflammatory effect induced by RXR agonist NEt-3IP. The RXR antagonist suppressed the antiedema effect of PPARγ agonist. In addition, the anti-inflammatory effect of RXR agonist was suppressed by PPARγ antagonist. PPARγ agonist-induced anti-inflammatory effects were reversed by the RXR antagonist. Thus, we showed that the endogenous RXR ligand might contribute to the PPARγ agonist-induced anti-inflammatory effect.

Axial anomaly at finite temperature and finite density

International Nuclear Information System (INIS)

Qian Zhixin; Su Rukeng; Yu, P.K.N.

1994-01-01

The U(1) axial anomaly in a hot fermion medium is investigated by using the real time Green's function method. After calculating the lowest order triangle diagrams, we find that finite temperature as well as finite fermion density does not affect the axial anomaly. The higher order corrections for the axial anomaly are discussed. (orig.)

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

KAUST Repository

LaGrow, Alec P.; Knudsen, Kristian; AlYami, Noktan; Anjum, Dalaver H.; Bakr, Osman

2015-01-01

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

Effects of Acute and Chronic Treatments with Dopamine D2 and D3 Receptor Ligands on Cocaine versus Food Choice in Rats.

Science.gov (United States)

Thomsen, Morgane; Barrett, Andrew C; Butler, Paul; Negus, S Stevens; Caine, S Barak

2017-07-01

Dopamine D 3 receptor ligands are potential medications for psychostimulant addiction. Medication assessment may benefit from preclinical studies that evaluate chronic medication effects on choice between an abused drug and an alternative, nondrug reinforcer. This study compared acute and chronic effects of dopamine D 2 - and D 3 -preferring ligands on choice between intravenous cocaine and palatable food in rats. Under baseline conditions, cocaine maintained dose-dependent increases in cocaine choice and reciprocal decreases in food choice. Acutely, the D 2 agonist R -(-)-norpropylapomorphine (NPA) and antagonist L-741,626 [3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-l-yl]methyl-1 H -indole] produced leftward and rightward shifts in cocaine dose-effect curves, respectively, whereas the partial agonist terguride had no effect. All three drugs dose-dependently decreased food-maintained responding. Chronically, the effects of R -(-)-norpropylapomorphine and L-741,626 on cocaine self-administration showed marked tolerance, whereas suppression of food-reinforced behavior persisted. Acute effects of the D 3 ligands were less systematic and most consistent with nonselective decreases in cocaine- and food-maintained responding. Chronically, the D 3 agonist PF-592,379 [5-[(2 R ,5 S )-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine] increased cocaine choice, whereas an intermediate dose of the D 3 antagonist PG01037 [ N -[( E )-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide] produced a therapeutically desirable decrease in cocaine choice early in treatment; however, tolerance to this effect developed, and lower and higher doses were ineffective. D 3 ligands failed to significantly modify total cocaine intake but caused persistent decreases in food intake. Thus, D 2 -and D 3 -preferring ligands showed distinct profiles, consistent with different pharmacological actions. In addition, these results highlight the role of acute versus chronic treatment

An exact dynamic stiffness matrix for axially loaded double-beam ...

Indian Academy of Sciences (India)

identical beams and the effects of shear deformation and rotary inertia. Further, even fewer papers about the free vibration of the double-beam systems considering the effects of the axial force, shear defor- mation and rotary inertia in a unitary ...

Crystallization of protein–ligand complexes

International Nuclear Information System (INIS)

Hassell, Anne M.; An, Gang; Bledsoe, Randy K.; Bynum, Jane M.; Carter, H. Luke III; Deng, Su-Jun J.; Gampe, Robert T.; Grisard, Tamara E.; Madauss, Kevin P.; Nolte, Robert T.; Rocque, Warren J.; Wang, Liping; Weaver, Kurt L.; Williams, Shawn P.; Wisely, G. Bruce; Xu, Robert; Shewchuk, Lisa M.

2007-01-01

Methods presented for growing protein–ligand complexes fall into the categories of co-expression of the protein with the ligands of interest, use of the ligands during protein purification, cocrystallization and soaking the ligands into existing crystals. Obtaining diffraction-quality crystals has long been a bottleneck in solving the three-dimensional structures of proteins. Often proteins may be stabilized when they are complexed with a substrate, nucleic acid, cofactor or small molecule. These ligands, on the other hand, have the potential to induce significant conformational changes to the protein and ab initio screening may be required to find a new crystal form. This paper presents an overview of strategies in the following areas for obtaining crystals of protein–ligand complexes: (i) co-expression of the protein with the ligands of interest, (ii) use of the ligands during protein purification, (iii) cocrystallization and (iv) soaks

Modelling larval transport in a axial convergence front

Science.gov (United States)

Robins, P.

2010-12-01

Marine larvae exhibit different vertical swimming behaviours, synchronised by factors such as tidal currents and daylight, in order to aid retention near the parent populations and hence promote production, avoid predation, or to stimulate digestion. This paper explores two types of larval migration in an estuarine axial convergent front which is an important circulatory mechanism in many coastal regions where larvae are concentrated. A parallelised, three-dimensional, ocean model was applied to an idealised estuarine channel which was parameterised from observations of an axial convergent front which occurs in the Conwy Estuary, U.K. (Nunes and Simpson, 1985). The model successfully simulates the bilateral cross-sectional recirculation of an axial convergent front, which has been attributed to lateral density gradients established by the interaction of the lateral shear of the longitudinal currents with the axial salinity gradients. On the flood tide, there is surface axial convergence whereas on the ebb tide, there is (weaker) surface divergence. Further simulations with increased/decreased tidal velocities and with stronger/weaker axial salinity gradients are planned so that the effects of a changing climate on the secondary flow can be understood. Three-dimensional Lagrangian Particle Tracking Models (PTMs) have been developed which use the simulated velocity fields to track larvae in the estuarine channel. The PTMs take into account the vertical migrations of two shellfish species that are commonly found in the Conwy Estuary: (i) tidal migration of the common shore crab (Carcinus maenas) and (ii), diel (daily) migration of the Great scallop (Pecten maximus). These migration behaviours are perhaps the most widespread amongst shellfish larvae and have been compared with passive (drifting) particles in order to assess their relative importance in terms of larval transport. Preliminary results suggest that the net along-estuary dispersal over a typical larval

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

International Nuclear Information System (INIS)

Seong, Seung-Hwan; Choi, Chi-Woong; Jeong, Tae-Kyung; Ha, Gi-Seok

2015-01-01

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

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.

Effect of some environmental ligands and fertilizers on humic acid complexation with strontium. Vol. 4

Energy Technology Data Exchange (ETDEWEB)

Helal, A A; Iman, D M; Khalifa, S M; Aly, H F [Hot Laborities Center, Atomic Energy Authority, Cairo, (Egypt)

1996-03-01

Strontium-90 represents one of the main radionuclides produced in fission products. Migration of strontium in the environment in case of accidental release is governed by many factors, besides its interaction with the materials present in the environment. Both humic acid and fertilizers are present on agricultural lands or aqueous streams. Other ligands such as EDTA, citrates, and phosphates are present in the environment. The binding and exchange of cations by the soil organic fractions is of importance in soil fertility because the supply of Na{sup +}, K{sup +}, Ca{sup 2+}, Mg{sup 2+} and certain micro nutrients (Cu{sup 2+}, Mn{sup 2+}, Zn{sup 2+} and Fe{sup 3+}) to plant is strongly dependent on the cation exchange capacity of the soil which may be induced by organic matters. The effect of the presence of certain fertilizers and some environmental ligands on the Sr-humate complex was studied. In general, the fertilizers and the complexing ligands investigated are compared with humic acid in its complexation with strontium. 6 figs.

Lanthanide(III) complexes with tridentate Schiff base ligand ...

African Journals Online (AJOL)

The X-ray study reveals isotopic Nd/Sm binuclear structures were each metal ion is nine-coordinated in the same fashion. Both metal centers have distorted tricapped trigonal prism geometry, with the Schiff base acting as tridentate ligand. The DPPH· radical scavenging effects of the Schiff base ligand and its Ln(III) ...

Triply coupled vibrational band gap in a periodic and nonsymmetrical axially loaded thin-walled Bernoulli-Euler beam including the warping effect

International Nuclear Information System (INIS)

Yu Dianlong; Fang Jianyu; Cai Li; Han Xiaoyun; Wen Jihong

2009-01-01

The propagation of triply coupled vibrations in a periodic, nonsymmetrical and axially loaded thin-walled Bernoulli-Euler beam composed of two kinds of materials is investigated with the transfer matrix method. The cross-section of the beam lacks symmetrical axes, and bending vibrations in the two perpendicular directions are coupled with torsional vibrations. Furthermore, the effect of warping stiffness is included. The band structures of the periodic beam, both including and excluding the warping effect, are obtained. The frequency response function of the finite periodic beam is simulated with the finite element method. These simulations show large vibration-based attenuation in the frequency range of the gap, as expected. By comparing the band structure of the beam with plane wave expansion method calculations that are available in the literature, one finds that including the warping effect leads to a more accurate simulation. The effects of warping stiffness and axial force on the band structure are also discussed.

The axial polarizability of nucleons and nuclei

International Nuclear Information System (INIS)

Ericson, M.; Figureau, A.

1981-02-01

The part of the static nuclear axial polarizability arising from the nucleonic excitations is derived from the low energy expansion of the πN amplitude. It is shown that the contribution of the Δ intermediate state, though dominant, does not saturate the nucleonic response. A similar effect, though more pronounced, is known to occur for the magnetic susceptibility

Conical angles of ligands - compounds of elements of the 6(16) and 7(17) groups. Levelling effect

International Nuclear Information System (INIS)

Imyanitov, N.S.

1991-01-01

In the framework of development of a unified system of electron and steric effects of ligand conical angles of 176 compounds R 2 X and RHal, where X=O, S, Se, Te; Hal=F, Cl, Br, I; R=H, Hal (only in the case of R 2 X), Alk or Ar, were calculated. A levelling effect of large X and Hal was pointed out: in the beginning of steric series the conical angles are determined by dimensions of X and Hal and not by R ones. Similar levelled values of conical angles for previously considered ligands on the basis of N, P, As, Sb, Bi, C, Si, Ge, Sn were also calculated

A Simplified Model for the Effect of Weld-Induced Residual Stresses on the Axial Ultimate Strength of Stiffened Plates

Science.gov (United States)

Chen, Bai-Qiao; Guedes Soares, C.

2018-03-01

The present work investigates the compressive axial ultimate strength of fillet-welded steel-plated ship structures subjected to uniaxial compression, in which the residual stresses in the welded plates are calculated by a thermo-elasto-plastic finite element analysis that is used to fit an idealized model of residual stress distribution. The numerical results of ultimate strength based on the simplified model of residual stress show good agreement with those of various methods including the International Association of Classification Societies (IACS) Common Structural Rules (CSR), leading to the conclusion that the simplified model can be effectively used to represent the distribution of residual stresses in steel-plated structures in a wide range of engineering applications. It is concluded that the widths of the tension zones in the welded plates have a quasi-linear behavior with respect to the plate slenderness. The effect of residual stress on the axial strength of the stiffened plate is analyzed and discussed.

Amphiregulin Antibody and Reduction of Axial Elongation in Experimental Myopia

Directory of Open Access Journals (Sweden)

Wen Jun Jiang

2017-03-01

Full Text Available To examine the mechanism of ocular axial elongation in myopia, guinea pigs (age: 2–3 weeks which either underwent unilateral or bilateral lens-induced myopization (group 1 or which were primarily myopic at baseline (group 2 received unilateral intraocular injections of amphiregulin antibody (doses: 5, 10, or 15 μg three times in intervals of 9 days. A third group of emmetropic guinea pigs got intraocular unilateral injections of amphiregulin (doses: 0.25, 0.50 or 1.00 ng, respectively. In each group, the contralateral eyes received intraocular injections of Ringer's solution. In intra-animal inter-eye comparison and intra-eye follow-up comparison in groups 1 and 2, the study eyes as compared to the contralateral eyes showed a dose-dependent reduction in axial elongation. In group 3, study eyes and control eyes did not differ significantly in axial elongation. Immunohistochemistry revealed amphiregulin labelling at the retinal pigment epithelium in eyes with lens-induced myopization and Ringer's solution injection, but not in eyes with amphiregulin antibody injection. Intraocular injections of amphiregulin-antibody led to a reduction of lens-induced axial myopic elongation and of the physiological eye enlargement in young guinea pigs. In contrast, intraocularly injected amphiregulin in a dose of ≤1 ng did not show a significant effect. Amphiregulin may be one of several essential molecular factors for axial elongation.

Luteolin, a flavonoid, inhibits CD40 ligand expression by activated human basophils.

Science.gov (United States)

Hirano, Toru; Arimitsu, Junsuke; Higa, Shinji; Naka, Tetsuji; Ogata, Atsushi; Shima, Yoshihito; Fujimoto, Minoru; Yamadori, Tomoki; Ohkawara, Tomoharu; Kuwabara, Yusuke; Kawai, Mari; Kawase, Ichiro; Tanaka, Toshio

2006-01-01

We have previously shown that flavonoids such as luteolin, apigenin and fisetin inhibit interleukin 4 and interleukin 13 production. In this study, we investigated whether luteolin can suppress CD40 ligand expression by basophils. A human basophilic cell line, KU812, was stimulated with A23187 and phorbol myristate acetate (PMA) with or without various concentrations of luteolin or other flavonoids for 12 h, and CD40 ligand expression was analyzed by FACS. The effect of luteolin on CD40 ligand mRNA expression was studied by semiquantitative reverse transcription PCR analysis. In addition, CD40 ligand expression was also measured in purified basophils that had been stimulated for 12 h with A23187 plus PMA with or without various concentrations of luteolin. CD40 ligand expression by KU812 cells was enhanced noticeably in response to A23187 and even more strikingly augmented by A23187 plus PMA. The expression was significantly suppressed by 10 or 30 microM of luteolin, whereas myricetin failed to inhibit. Reverse transcription PCR analyses demonstrated that luteolin inhibited CD40 ligand mRNA expression by stimulated KU812 cells. Of the six flavonoids examined, luteolin, apigenin, fisetin and quercetin at 30 microM showed a significant inhibitory effect on CD40 ligand expression. The incubation of purified basophils with A23187 plus PMA significantly enhanced CD40 ligand expression, and the presence of luteolin again had an inhibitory effect. Luteolin inhibits CD40 ligand expression by activated basophils.

The Effects of Wear upon the Axial Profile of a Grinding Wheel in the Construction of Innovative Grinding Wheels for Internal Cylindrical Grinding

OpenAIRE

Nadolny, K.; Słowiński, B.

2011-01-01

The article describes the effects of wear upon the axial profile of a grinding wheel in the axial cylindrical grinding processes. This mechanism was used to develop a grinding wheel with zone diversified structure made of microcrystalline sintered corundum abrasive grains and vitrifies bond. Such a grinding wheel is characterized by the conical rough grinding zone that is made by grains of a relatively large size, and a cylindrical finish grinding zone with grains of a smaller size and can be...

Contrasting roles for TLR ligands in HIV-1 pathogenesis.

Directory of Open Access Journals (Sweden)

Beda Brichacek

2010-09-01

Full Text Available The first line of a host's response to various pathogens is triggered by their engagement of cellular pattern recognition receptors (PRRs. Binding of microbial ligands to these receptors leads to the induction of a variety of cellular factors that alter intracellular and extracellular environment and interfere directly or indirectly with the life cycle of the triggering pathogen. Such changes may also affect any coinfecting microbe. Using ligands to Toll-like receptors (TLRs 5 and 9, we examined their effect on human immunodeficiency virus (HIV-1 replication in lymphoid tissue ex vivo. We found marked differences in the outcomes of such treatment. While flagellin (TLR5 agonist treatment enhanced replication of CC chemokine receptor 5 (CCR 5-tropic and CXC chemokine receptor 4 (CXCR4-tropic HIV-1, treatment with oligodeoxynucleotide (ODN M362 (TLR9 agonist suppressed both viral variants. The differential effects of these TLR ligands on HIV-1 replication correlated with changes in production of CC chemokines CCL3, CCL4, CCL5, and of CXC chemokines CXCL10, and CXCL12 in the ligand-treated HIV-1-infected tissues. The nature and/or magnitude of these changes were dependent on the ligand as well as on the HIV-1 viral strain. Moreover, the tested ligands differed in their ability to induce cellular activation as evaluated by the expression of the cluster of differentiation markers (CD 25, CD38, CD39, CD69, CD154, and human leukocyte antigen D related (HLA-DR as well as of a cell proliferation marker, Ki67, and of CCR5. No significant effect of the ligand treatment was observed on apoptosis and cell death/loss in the treated lymphoid tissue ex vivo. Our results suggest that binding of microbial ligands to TLRs is one of the mechanisms that mediate interactions between coinfected microbes and HIV-1 in human tissues. Thus, the engagement of appropriate TLRs by microbial molecules or their mimetic might become a new strategy for HIV therapy or prevention.

Cloud computing for protein-ligand binding site comparison.

Science.gov (United States)

Hung, Che-Lun; Hua, Guan-Jie

2013-01-01

The proteome-wide analysis of protein-ligand binding sites and their interactions with ligands is important in structure-based drug design and in understanding ligand cross reactivity and toxicity. The well-known and commonly used software, SMAP, has been designed for 3D ligand binding site comparison and similarity searching of a structural proteome. SMAP can also predict drug side effects and reassign existing drugs to new indications. However, the computing scale of SMAP is limited. We have developed a high availability, high performance system that expands the comparison scale of SMAP. This cloud computing service, called Cloud-PLBS, combines the SMAP and Hadoop frameworks and is deployed on a virtual cloud computing platform. To handle the vast amount of experimental data on protein-ligand binding site pairs, Cloud-PLBS exploits the MapReduce paradigm as a management and parallelizing tool. Cloud-PLBS provides a web portal and scalability through which biologists can address a wide range of computer-intensive questions in biology and drug discovery.

Diagnostic value of axial CT scan

International Nuclear Information System (INIS)

Kiuchi, Sousuke

1983-01-01

Axial CT scan was used to investigate the radiological details of the temporal bone of 33 patients with chronic otitis media, secondary cholesteatoma, sensorineural hearing loss, Meniere disease, vertigo, facial spasm, and neoplasma. The axial scans showed anatomic details of the temporal bone, and at the same time clearly demonstrated the extent of the soft-tissue masses in the middle ears, as well as the destructions of the ossicles. Bone changes of the anterior walls of the epitympanum and external auditory meatus were more clearly demonstrated than by coronary CT scan. However, the axial scan had the disadvantages in demonstrating the stapes, crista transversa, and the mastoid portion of the facial canal. (author)

Axial tomographic scanner

International Nuclear Information System (INIS)

1976-01-01

An axial tomographic system is described comprising axial tomographic means for collecting sets of data corresponding to the transmission or absorption of a number of beams of penetrating radiation through a planar slice of an object. It includes means to locate an object to be analyzed, a source and detector for directing one or more beams of penetrating radiation through the object from the source to the detector, and means to rotate (and optionally translate) the source as well as means to process the collected sets of data. Data collection, data processing, and data display can each be conducted independently of each other. An additional advantage of the system described is that the raw data (i.e., the originally collected data) are not destroyed by the data processing but instead are retained intact for further reference or use, if needed

Δ(1232) Axial Charge and Form Factors from Lattice QCD

International Nuclear Information System (INIS)

Alexandrou, Constantia; Gregory, Eric B.; Korzec, Tomasz; Koutsou, Giannis; Negele, John W.; Sato, Toru; Tsapalis, Antonios

2011-01-01

We present the first calculation on the Δ axial vector and pseudoscalar form factors using lattice QCD. Two Goldberger-Treiman relations are derived and examined. A combined chiral fit is performed to the nucleon axial charge, N to Δ axial transition coupling constant and Δ axial charge.

Strong Ligand-Protein Interactions Derived from Diffuse Ligand Interactions with Loose Binding Sites.

Science.gov (United States)

Marsh, Lorraine

2015-01-01

Many systems in biology rely on binding of ligands to target proteins in a single high-affinity conformation with a favorable ΔG. Alternatively, interactions of ligands with protein regions that allow diffuse binding, distributed over multiple sites and conformations, can exhibit favorable ΔG because of their higher entropy. Diffuse binding may be biologically important for multidrug transporters and carrier proteins. A fine-grained computational method for numerical integration of total binding ΔG arising from diffuse regional interaction of a ligand in multiple conformations using a Markov Chain Monte Carlo (MCMC) approach is presented. This method yields a metric that quantifies the influence on overall ligand affinity of ligand binding to multiple, distinct sites within a protein binding region. This metric is essentially a measure of dispersion in equilibrium ligand binding and depends on both the number of potential sites of interaction and the distribution of their individual predicted affinities. Analysis of test cases indicates that, for some ligand/protein pairs involving transporters and carrier proteins, diffuse binding contributes greatly to total affinity, whereas in other cases the influence is modest. This approach may be useful for studying situations where "nonspecific" interactions contribute to biological function.

Magnetic uni- and tri-axial grain-orientation in superconductors with layered structures

International Nuclear Information System (INIS)

Horii, S.; Yamaki, M.; Ogino, H.; Maeda, T.; Shimoyama, J.

2010-01-01

We report the grain-orientation effects under a modulated rotation magnetic field for Y-based cuprate superconductors and LaFeAsO (La1111). Tri-axial orientation has been successfully achieved only for orthorhombic Y 2 Ba 4 Cu 7 O y and YBa 2 Cu 4 O 8 powders without a twin microstructure, while separation of three crystallographic axes could not be observed in twinned YBa 2 Cu 3 O y (Y123) and tetragonal La1111 powders. The morphology of grains, in addition to the symmetry of crystal structures, seriously affects the degrees of tri-axial orientation, which means that the control of twin microstructures is required for the tri-axial magnetic orientation in Y123.

Organic ligand-induced dissolution kinetics of antimony trioxide

Institute of Scientific and Technical Information of China (English)

Xingyun Hu; Mengchang He

2017-01-01

The influence of low-molecular-weight dissolved organic matter (LMWDOM) on the dissolution rate of Sb2O3 was investigated.Some representative LMWDOMs with carboxyl,hydroxyl,hydrosulfuryl and amidogen groups occurring naturally in the solution were chosen,namely oxalic acid,citric acid,tartaric acid,EDTA,salicylic acid,phthalandione,glycine,thiolactic acid,xylitol,glucose and catechol.These LMWDOMs were dissolved in inert buffers at pH =3.7,6.6 and 8.6 and added to powdered Sb2O3 in a stirred,thermostatted reactor (25℃).The addition of EDTA,tartaric acid,thiolactic acid,citric acid and oxalic acid solutions at pH 3.7 and catechol at pH 8.6 increased the rate of release of antimony.In the 10 mmol/L thiolactic acid solution,up to 97％ by mass of the antimony was released after 120 min reaction.There was no effect on the dissolution of Sb2O3 for the other ligands.A weak correlation between dissolution rate with the dissociation constant of ligands and the stability of the dissolved complex was also found.All the results showed that the extent of the promoting effect of ligands on the dissolution of Sb2O3 was not determined by the stability of the dissolved complex,but by the dissociation constant of ligands and detachment rate of surface chelates from the mineral surface.This study can not only help in further understanding the effect of individual low-molecular-weight organic ligands,but also provides a reference to deduce the effect of natural organic matters with oxygen-bearing functional groups on the dissolution of antimony oxide minerals.

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...

A review of creep analysis and design under multi-axial stress states

International Nuclear Information System (INIS)

Yao, H.-T.; Xuan Fuzhen; Wang Zhengdong; Tu Shantung

2007-01-01

The existence of multi-axial states of stress cannot be avoided in elevated temperature components. It is essential to understand the associated failure mechanisms and to predict the lifetime in practice. Although metal creep has been studied for about 100 years, many problems are still unsolved, in particular for those involving multi-axial stresses. In this work, a state-of-the-art review of creep analysis and engineering design is carried out, with particular emphasis on the effect of multi-axial stresses. The existing theories and creep design approaches are grouped into three categories, i.e., the classical plastic theory (CPT) based approach, the cavity growth mechanism (CGM) based approach and the continuum damage mechanics (CDM) based approach. Following above arrangements, the constitutive equations and design criteria are addressed. In the end, challenges on the precise description of the multi-axial creep behavior and then improving the strength criteria in engineering design are presented

LigandRFs: random forest ensemble to identify ligand-binding residues from sequence information alone

KAUST Repository

Chen, Peng; Huang, Jianhua Z; Gao, Xin

2014-01-01

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

Assessment of the impact of modeling axial compression on PET image reconstruction.

Science.gov (United States)

Belzunce, Martin A; Reader, Andrew J

2017-10-01

frequencies. Modeling the axial compression also achieved a lower coefficient of variation but with an increase of intervoxel correlations. The unmatched projector/backprojector achieved similar contrast values to the matched version at considerably lower reconstruction times, but at the cost of noisier images. For a line source scan, the reconstructions with modeling of the axial compression achieved similar resolution to the span 1 reconstructions. Axial compression applied to PET sinograms was found to have a negligible impact for span values lower than 7. For span values up to 21, the spatial resolution degradation due to the axial compression can be almost completely compensated for by modeling this effect in the system matrix at the expense of considerably larger processing times and higher intervoxel correlations, while retaining the storage benefit of compressed data. For even higher span values, the resolution loss cannot be completely compensated possibly due to an effective null space in the system. The use of an unmatched projector/backprojector proved to be a practical solution to compensate for the spatial resolution degradation at a reasonable computational cost but can lead to noisier images. © 2017 The Authors. Medical Physics published by Wiley Periodicals, Inc. on behalf of American Association of Physicists in Medicine.

Two-dimensional nonlinear dynamics of an axially moving viscoelastic beam with time-dependent axial speed

International Nuclear Information System (INIS)

Ghayesh, Mergen H.; Amabili, Marco; Farokhi, Hamed

2013-01-01

In the present study, the coupled nonlinear dynamics of an axially moving viscoelastic beam with time-dependent axial speed is investigated employing a numerical technique. The equations of motion for both the transverse and longitudinal motions are obtained using Newton’s second law of motion and the constitutive relations. A two-parameter rheological model of the Kelvin–Voigt energy dissipation mechanism is employed in the modelling of the viscoelastic beam material, in which the material time derivative is used in the viscoelastic constitutive relation. The Galerkin method is then applied to the coupled nonlinear equations, which are in the form of partial differential equations, resulting in a set of nonlinear ordinary differential equations (ODEs) with time-dependent coefficients due to the axial acceleration. A change of variables is then introduced to this set of ODEs to transform them into a set of first-order ordinary differential equations. A variable step-size modified Rosenbrock method is used to conduct direct time integration upon this new set of first-order nonlinear ODEs. The mean axial speed and the amplitude of the speed variations, which are taken as bifurcation parameters, are varied, resulting in the bifurcation diagrams of Poincaré maps of the system. The dynamical characteristics of the system are examined more precisely via plotting time histories, phase-plane portraits, Poincaré sections, and fast Fourier transforms (FFTs)

The concept of a plasma centrifuge with a high frequency rotating magnetic field and axial circulation

Science.gov (United States)

Borisevich, V. D.; Potanin, E. P.

2017-07-01

The possibility of using a rotating magnetic field (RMF) in a plasma centrifuge (PC), with axial circulation to multiply the radial separation effect in an axial direction, is considered. For the first time, a traveling magnetic field (TMF) is proposed to drive an axial circulation flow in a PC. The longitudinal separation effect is calculated for a notional model, using specified operational parameters and the properties of a plasma, comprising an isotopic mixture of 20Ne-22Ne and generated by a high frequency discharge. The optimal intensity of a circulation flow, in which the longitudinal separation effect reaches its maximum value, is studied. The optimal parameters of the RMF and TMF for effective separation, as well as the centrifuge performance, are calculated.

Resonance Raman detection of iron-ligand vibrations in cyano(pyridine)(octaethylporphinato)iron(III): Effects of pyridine basicity on the Fe-CN bond strength

International Nuclear Information System (INIS)

Uno, Tadayuki; Hatano, Keiichiro; Nishimura, Yoshifumi; Arata, Yoji

1988-01-01

The influence of axial ligand basicity on the bonding of iron(III) in cyano adducts of octaethylporphyrin has been studied by resonance Raman spectroscopy. In a six-coordinate ferric low-spin complex, cyano(pyridine)(octaethylporphinato)iron(III), Fe(OEP)(CN)(py), Raman lines at 449 and 191 cm -1 were assigned to the ν(Fe-CN) and ν(Fe-py) stretching modes, respectively. When pyridine was displaced with its derivatives, py-X, where X = 4-cyano, 3-acetyl, 3-methyl, 4-methyl, 3,4-dimethyl, and 4-dimethylamino, the ν(Fe-CN) stretching frequency was found to decrease in the complex with a high pyridine basicity. It was concluded that the stronger the trans pyridine basicity, the weaker the iron-carbon (cyanide) bond. A clear frequency shift was observed in the ν 4 model, though most of the porphyrin vibrations were insensitive to the ligand substitution. The frequency of the ν 4 mode, which is the C a -N(pyrrole) breathing vibration of the porphyrin skeleton, was found to increase with an increase in pyridine basicity. This is contrary to what was found in ferrous low-spin hemes as CO complexes. The ν 4 shift in the CN complexes was explained in terms of forward π donation; donation of electrons from the porphyrin π orbital to the d π vacancy of the low-spin iron(III) weakened the C a -N(pyrrole) bonds and hence decreased the ν 4 frequency. 32 references, 8 figures

Stochastic quantization for the axial model

International Nuclear Information System (INIS)

Farina, C.; Montani, H.; Albuquerque, L.C.

1991-01-01

We use bosonization ideas to solve the axial model in the stochastic quantization framework. We obtain the fermion propagator of the theory decoupling directly the Langevin equation, instead of the Fokker-Planck equation. In the Appendix we calculate explicitly the anomalous divergence of the axial-vector current by using a regularization that does not break the Markovian character of the stochastic process

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.

Axial Ge/Si nanowire heterostructure tunnel FETs

Energy Technology Data Exchange (ETDEWEB)

Picraux, Sanuel T [Los Alamos National Laboratory; Daych, Shadi A [Los Alamos National Laboratory

2010-01-01

The vapor-liquid-solid (VLS) growth of semiconductor nanowires allows doping and composition modulation along their axis and the realization of axial 1 D heterostructures. This provides additional flexibility in energy band-edge engineering along the transport direction which is difficult to attain by planar materials growth and processing techniques. We report here on the design, growth, fabrication, and characterization of asymmetric heterostructure tunnel field-effect transistors (HTFETs) based on 100% compositionally modulated Si/Ge axial NWs for high on-current operation and low ambipolar transport behavior. We discuss the optimization of band-offsets and Schottky barrier heights for high performance HTFETs and issues surrounding their experimental realization. Our HTFET devices with 10 nm PECVD SiN{sub x} gate dielectric resulted in a measured current drive exceeding 100 {mu}A/{mu}m (I/{pi}D) and 10{sup 5} I{sub on}/I{sub off} ratios.

Molecular Dynamics Modeling of the Effect of Axial and Transverse Compression on the Residual Tensile Properties of Ballistic Fiber

Directory of Open Access Journals (Sweden)

Sanjib C. Chowdhury

2017-02-01

Full Text Available Ballistic impact induces multiaxial loading on Kevlar® and polyethylene fibers used in protective armor systems. The influence of multiaxial loading on fiber failure is not well understood. Experiments show reduction in the tensile strength of these fibers after axial and transverse compression. In this paper, we use molecular dynamics (MD simulations to explain and develop a fundamental understanding of this experimental observation since the property reduction mechanism evolves from the atomistic level. An all-atom MD method is used where bonded and non-bonded atomic interactions are described through a state-of-the-art reactive force field. Monotonic tension simulations in three principal directions of the models are conducted to determine the anisotropic elastic and strength properties. Then the models are subjected to multi-axial loads—axial compression, followed by axial tension and transverse compression, followed by axial tension. MD simulation results indicate that pre-compression distorts the crystal structure, inducing preloading of the covalent bonds and resulting in lower tensile properties.

An investigation of inconsistent projections and artefacts in multi-pinhole SPECT with axially aligned pinholes

International Nuclear Information System (INIS)

Kench, P L; Meikle, S R; Lin, J; Gregoire, M C

2011-01-01

Multiple pinholes are advantageous for maximizing the use of the available field of view (FOV) of compact small animal single photon emission computed tomography (SPECT) detectors. However, when the pinholes are aligned axially to optimize imaging of extended objects, such as rodents, multiplexing of the pinhole projections can give rise to inconsistent data which leads to 'ghost point' artefacts in the reconstructed volume. A novel four pinhole collimator with a baffle was designed and implemented to eliminate these inconsistent projections. Simulation and physical phantom studies were performed to investigate artefacts from axially aligned pinholes and the efficacy of the baffle in removing inconsistent data and, thus, reducing reconstruction artefacts. SPECT was performed using a Defrise phantom to investigate the impact of collimator design on FOV utilization and axial blurring effects. Multiple pinhole SPECT acquired with a baffle had fewer artefacts and improved quantitative accuracy when compared to SPECT acquired without a baffle. The use of four pinholes positioned in a square maximized the available FOV, increased acquisition sensitivity and reduced axial blurring effects. These findings support the use of a baffle to eliminate inconsistent projection data arising from axially aligned pinholes and improve small animal SPECT reconstructions.

Effect of ligand activation of peroxisome proliferator-activated receptor-β/δ (PPARβ/δ) in human lung cancer cell lines

International Nuclear Information System (INIS)

He Pengfei; Borland, Michael G.; Zhu Bokai; Sharma, Arun K.; Amin, Shantu; El-Bayoumy, Karam; Gonzalez, Frank J.; Peters, Jeffrey M.

2008-01-01

There is compelling evidence that peroxisome proliferator-activated receptor-β/δ (PPARβ/δ) mediates terminal differentiation and is associated with inhibition of cell growth. However, it was recently suggested that growth of two human lung cancer cell lines is enhanced by PPARβ/δ. The goal of the present study was to provide insight in resolving this controversy. Therefore, the effect of ligand activation of PPARβ/δ in A549 and H1838 human lung cancer cell lines was examined using two high affinity PPARβ/δ ligands. Ligand activation of PPARβ/δ caused up-regulation of a known PPARβ/δ target gene, angiopoietin-like 4 (Angptl4) but did not influence expression of phosphatase and tensin homolog (PTEN) or phosphorylation of protein kinase B (Akt), and did not affect cell growth. Results from this study demonstrate that two human lung cancer cell lines respond to ligand activation of PPARβ/δ by modulation of target gene expression (Angptl4), but fail to exhibit significant modulation of cell proliferation

A new class of PN3-pincer ligands for metal–ligand cooperative catalysis

KAUST Repository

Li, Huaifeng

2014-12-01

Work on a new class of PN3-pincer ligands for metal-ligand cooperative catalysis is reviewed. While the field of the pyridine-based PN3-transition metal pincer complexes is still relatively young, many important applications of these complexes have already emerged. In several cases, the PN3-pincer complexes for metal-ligand cooperative catalysis result in significantly improved or unprecedented activities. The synthesis and coordination chemistry of PN3-pincer ligands are briefly summarized first to cover the synthetic routes for their preparation, followed by a focus review on their applications in catalysis. A specific emphasis is placed on the later section about the role of PN3-pincer ligands\\' dearomatization-rearomatization steps during the catalytic cycles. The mechanistic insights from density functional theory (DFT) calculations are also discussed.

A new class of PN3-pincer ligands for metal–ligand cooperative catalysis

KAUST Repository

Li, Huaifeng; Zheng, Bin; Huang, Kuo-Wei

2014-01-01

Work on a new class of PN3-pincer ligands for metal-ligand cooperative catalysis is reviewed. While the field of the pyridine-based PN3-transition metal pincer complexes is still relatively young, many important applications of these complexes have already emerged. In several cases, the PN3-pincer complexes for metal-ligand cooperative catalysis result in significantly improved or unprecedented activities. The synthesis and coordination chemistry of PN3-pincer ligands are briefly summarized first to cover the synthetic routes for their preparation, followed by a focus review on their applications in catalysis. A specific emphasis is placed on the later section about the role of PN3-pincer ligands' dearomatization-rearomatization steps during the catalytic cycles. The mechanistic insights from density functional theory (DFT) calculations are also discussed.

3,4-Dimethyl diphenyldithiophosphate of mononuclear cobalt(II) with N-donor ligands: Synthesis, structural characterization, DFT and antibacterial studies

Science.gov (United States)

Kumar, Sandeep; Kour, Gurpreet; Schreckenbach, Georg; Andotra, Savit; Hundal, Geeta; Sharma, Vishal; Jaglan, Sundeep; Pandey, Sushil K.

2017-08-01

3,4-Dimethyl diphenyldithiophosphate of cobalt(II) with N-donor ligands [{(ArO)2PS2}2CoL2] [Ar = 3,4-(CH3)2C6H3 (1-3); L = C5H5N (1), 3,4-(CH3)2C5H3N (2) and 4-(C2H5)C5H4N (3)] have been synthesized and characterized by elemental analyses, infrared spectroscopy (IR), powder X-ray diffraction (PXRD) and single crystal X-ray analysis. Complex 1 crystallizes in the monoclinic space group P21/n whereas complexes 2 and 3 crystallize in the triclinic space group Pbar1. The crystal structures of complexes 1-3 reveal mononuclear units with the Co(II) center chelated in bidentate fashion by four S atoms of the two diphenyldithiophosphate ligands. The N atoms from two donor ligands are axially coordinated, leading to distorted octahedral geometry around Co(II). The complexes have been optimized using density functional theory (DFT), structural parameters have been calculated, and the energy gaps of the frontier orbitals (HOMO-LUMO) have been predicted. Mayer bond orders have also been calculated. Structural parameters from the crystallographic and DFT studies are in good agreement with each other. To explore the biological potential, complexes were evaluated for their antibacterial activity against three bacterial strains. The bacterial growth inhibition capacity of the ligand and complexes followed the order of 3 > 2 > 1 > L1.

Tunable Clamped–Guided Arch Resonators Using Electrostatically Induced Axial Loads

KAUST Repository

Alcheikh, Nouha; Ramini, Abdallah; Hafiz, Md Abdullah Al; Younis, Mohammad I.

2017-01-01

We present a simulation and experimental investigation of bi-directional tunable in-plane clamped-guided arch microbeam resonators. Tensile and compressive axial forces are generated from a bi-directional electrostatic actuator, which modulates the microbeam stiffness, and hence changes its natural frequency to lower or higher values from its as-fabricated value. Several devices of various anchor designs and geometries are fabricated. We found that for the fabricated shallow arches, the effect of the curvature of the arch is less important compared to the induced axial stress from the axial load. We have shown that the first mode resonance frequency can be increased up to twice its initial value. Additionally, the third mode resonance frequency can be increased up to 30% of its initial value. These results can be promising as a proof-of-concept for the realization of wide-range tunable microresonators. The experimental results have been compared to finite-element simulations, showing good agreement among them.

Axial temperatures and fuel management models for a HTR system

Energy Technology Data Exchange (ETDEWEB)

Hansen, U

1971-11-12

In the HTR system, there is a large difference in temperature between different parts of the reactor core. The softer neutron spectrum in the upper colder core regions tends to shift the power productions in the fresh fuel upwards. As uranium 235 depletes and plutonium with its higher cross sections in the lower hot regions is built-up, an axial power flattening takes place. These effects have been studied in detail for a single column in an equilibrium environment. The aim of this paper is to relate these findings to a whole reactor core and to investigate the influence of axial temperatures on the overall performance and in particular, the fuel management scheme chosen for the reference design. A further objective has been to calculate the reactivity requirements for different part load conditions and for various daily and weekly load diagrams. As the xenon cross section changes significantly with temperature these investigations are performed for an equilibrium core with due representation of axial temperature zones.

Tunable Clamped–Guided Arch Resonators Using Electrostatically Induced Axial Loads

KAUST Repository

Alcheikh, Nouha

2017-01-04

We present a simulation and experimental investigation of bi-directional tunable in-plane clamped-guided arch microbeam resonators. Tensile and compressive axial forces are generated from a bi-directional electrostatic actuator, which modulates the microbeam stiffness, and hence changes its natural frequency to lower or higher values from its as-fabricated value. Several devices of various anchor designs and geometries are fabricated. We found that for the fabricated shallow arches, the effect of the curvature of the arch is less important compared to the induced axial stress from the axial load. We have shown that the first mode resonance frequency can be increased up to twice its initial value. Additionally, the third mode resonance frequency can be increased up to 30% of its initial value. These results can be promising as a proof-of-concept for the realization of wide-range tunable microresonators. The experimental results have been compared to finite-element simulations, showing good agreement among them.

Axial gravitational waves in FLRW cosmology and memory effects

Science.gov (United States)

Kulczycki, Wojciech; Malec, Edward

2017-09-01

We show initial data for gravitational axial waves that are twice differentiable but that are not C2. They generate wave pulses that interact with matter in the radiation cosmological era. This forces the radiation matter to rotate. This rotation is permanent—it persists after the passage of the gravitational pulse. The observed inhomogeneities of the cosmic microwave background radiation put a bound onto discontinuities of superhorizon metric perturbations. We explicitly show that a class of smooth initial metrics that are at least C2 gives rise to gravitational wave pulses that do not interact with the background during the radiation epoch.

The effect of multi-axiality on damage with alternating stress

International Nuclear Information System (INIS)

Hug, J.; Zenner, H.; Schram, A.

1992-01-01

The aim of this project is a better understanding of the development of damage with multi-axial alternating stress. Hollow samples of the materials X6 CrNiTi 18 0 and Ck 15 are submitted to equal phase, phase displaced and consecutively alternating normal and thrust stresses. The amplitude ratio τ/σ is 1/2. Apart from the service life, the cyclic alternating deformation behaviour and the initiation and prapagation of microcracks are examined. (orig./MM) [de

Synergistic extraction of manganese(II) with thenoyltrifluoroacetone and neutral unidentate and bidentate ligands

International Nuclear Information System (INIS)

Nakamura, S.; Imura, H.; Suzuki, N.

1984-01-01

Synergistic effect of neutral bidentate ligands, L, such as 1,10-phenanthroline(phen), 2,9-dimethyl-1,10-phenanthroline(dmp) and 2,2'-bipyridine(bpy) and of neutral unidentate ligands TBP and TOPO have been studied in the extraction of Mn(II) labelled with 54 Mn using 2-thenoyl-trifluoroacetone(HTTA) in various organic solvents. The following factors play important role in the synergistic extraction involving bidentate ligands: a two-phase partition of bidentate ligands, and their protonation and complex formation with Mn(II) in the aqueous phase. The mixed ligand complex, Mn(TTA) 2 L is formed in all bidentate ligand systems. The adduct formation constant (βsub(s,1)) decreases in the following order: phen (lg βsub(s,1)=12.64)>dmp(11.32)>.bpy(8.54) in the cyclohexane system. This order is ascribed to the bacisity and the steric effect of the bidentate ligands. Organic solvents influence both the adduct formation and the partition of the ligands, and βsub(s,1) decreases in the order cyclohexane > carbon tetrachloride > cholrobenzene approx.= benzene > chloroform. (author)

Axial displacements in external and internal implant-abutment connection.

Science.gov (United States)

Lee, Ji-Hye; Kim, Dae-Gon; Park, Chan-Jin; Cho, Lee-Ra

2014-02-01

The purpose of this study was to evaluate the axial displacement of the abutments during clinical procedures by the tightening torque and cyclic loading. Two different implant-abutment connection systems were used (external butt joint connection [EXT]; internal tapered conical connection [INT]). The master casts with two implant replicas, angulated 10° from each other, were fabricated for each implant connection system. Four types of impression copings were assembled and tightened with the corresponding implants (hex transfer impression coping, non-hex transfer impression coping, hex pick-up impression coping, non-hex pick-up impression coping). Resin splinted abutments and final prosthesis were assembled. The axial displacement was measured from the length of each assembly, which was evaluated repeatedly, after 30 Ncm torque tightening. After 250 N cyclic loading of final prosthesis for 1,000,000 cycles, additional axial displacement was recorded. The mean axial displacement was statistically analyzed (repeated measured ANOVA). There was more axial displacement in the INT group than that of the EXT group in impression copings, resin splinted abutments, and final prosthesis. Less axial displacement was found at 1-piece non-hex transfer type impression coping than other type of impression copings in the INT group. There was more axial displacement at the final prosthesis than resin splinted abutments in the INT and the EXT groups. After 250 N cyclic loading of final prosthesis, the INT group showed more axial displacement than that of the EXT group. Internal tapered conical connection demonstrated a varying amount of axial displacement with tightening torque and cyclic loading. © 2012 John Wiley & Sons A/S. Published by Blackwell Publishing Ltd.

Ammonia formation by metal-ligand cooperative hydrogenolysis of a nitrido ligand

Science.gov (United States)

Askevold, Bjorn; Nieto, Jorge Torres; Tussupbayev, Samat; Diefenbach, Martin; Herdtweck, Eberhardt; Holthausen, Max C.; Schneider, Sven

2011-07-01

Bioinspired hydrogenation of N2 to ammonia at ambient conditions by stepwise nitrogen protonation/reduction with metal complexes in solution has experienced remarkable progress. In contrast, the highly desirable direct hydrogenation with H2 remains difficult. In analogy to the heterogeneously catalysed Haber-Bosch process, such a reaction is conceivable via metal-centred N2 splitting and unprecedented hydrogenolysis of the nitrido ligands to ammonia. We report the synthesis of a ruthenium(IV) nitrido complex. The high nucleophilicity of the nitrido ligand is demonstrated by unusual N-C coupling with π-acidic CO. Furthermore, the terminal nitrido ligand undergoes facile hydrogenolysis with H2 at ambient conditions to produce ammonia in high yield. Kinetic and quantum chemical examinations of this reaction suggest cooperative behaviour of a phosphorus-nitrogen-phosphorus pincer ligand in rate-determining heterolytic hydrogen splitting.

Effects of cypermethrin on the ligand-independent interaction between androgen receptor and steroid receptor coactivator-1

International Nuclear Information System (INIS)

Pan, Chen; Liu, Ya-Peng; Li, Yan-Fang; Hu, Jin-Xia; Zhang, Jin-Peng; Wang, Hong-Mei; Li, Jing; Xu, Li-Chun

2012-01-01

The pyrethroid insecticide, cypermethrin has been considered as an environmental anti-androgen by interfering with the androgen receptor (AR) transactivation. In order to clarify the effects of cypermethrin on the ligand-independent interaction between the AR and SRC-1, the mammalian two-hybrid assay has been developed in the study. The AR N-terminal domain 1–660 amino acid residues were subcloned into the plasmid pVP16 to construct the vector pVP16-ARNTD. The SRC-1 C-terminal domain 989–1240 amino acid residues were subcloned into the plasmid pM to construct the vector pM-SRC-1. The fusion vectors pVP16-ARNTD, pM-SRC-1 and the pG5CAT Reporter Vector were cotransfected into the CV-1 cells. The AR AF1 interacted with SRC-1 in the absence of exogenous ligand 5α-dihydrotestosterone (DHT). Furthermore, DHT did not enhance the interaction between AR AF-1 and SRC-1 at the concentrations from 10 −10 M to 10 −8 M. Cypermethrin inhibited the interaction between the AR AF1 and SRC-1, and the significant reduction was detected at the concentration of 10 −5 M. It is suggested that the interaction between the AR AF1 and SRC-1 is ligand-independent. Cypermethrin inhibits AR activity by disrupting the ligand-independent AR–SRC-1 interaction.

Reduction of dinitrogen ligands

International Nuclear Information System (INIS)

Richards, R.L.

1983-01-01

Processes of dinitrogen ligand reduction in complexes of transition metals are considered. The basic character of the dinitrogen ligand is underlined. Data on X-ray photoelectronic spectroscopy and intensities of bands ν (N 2 ) in IR-spectra of nitrogen complexes are given. The mechanism of protonation of an edge dinitrogen ligand is discussed. Model systems and mechanism of nitrogenogenase are compared

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

International Nuclear Information System (INIS)

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

2013-01-01

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

Organic ligand-induced dissolution kinetics of antimony trioxide.

Science.gov (United States)

Hu, Xingyun; He, Mengchang

2017-06-01

The influence of low-molecular-weight dissolved organic matter (LMWDOM) on the dissolution rate of Sb 2 O 3 was investigated. Some representative LMWDOMs with carboxyl, hydroxyl, hydrosulfuryl and amidogen groups occurring naturally in the solution were chosen, namely oxalic acid, citric acid, tartaric acid, EDTA, salicylic acid, phthalandione, glycine, thiolactic acid, xylitol, glucose and catechol. These LMWDOMs were dissolved in inert buffers at pH=3.7, 6.6 and 8.6 and added to powdered Sb 2 O 3 in a stirred, thermostatted reactor (25°C). The addition of EDTA, tartaric acid, thiolactic acid, citric acid and oxalic acid solutions at pH3.7 and catechol at pH8.6 increased the rate of release of antimony. In the 10mmol/L thiolactic acid solution, up to 97% by mass of the antimony was released after 120min reaction. There was no effect on the dissolution of Sb 2 O 3 for the other ligands. A weak correlation between dissolution rate with the dissociation constant of ligands and the stability of the dissolved complex was also found. All the results showed that the extent of the promoting effect of ligands on the dissolution of Sb 2 O 3 was not determined by the stability of the dissolved complex, but by the dissociation constant of ligands and detachment rate of surface chelates from the mineral surface. This study can not only help in further understanding the effect of individual low-molecular-weight organic ligands, but also provides a reference to deduce the effect of natural organic matters with oxygen-bearing functional groups on the dissolution of antimony oxide minerals. Copyright © 2016. Published by Elsevier B.V.

Pd-bound functionalized mesoporous silica as active catalyst for Suzuki coupling reaction: Effect of OAcˉ, PPh3 and Clˉ ligands on catalytic activity

Science.gov (United States)

Das, Trisha; Uyama, Hiroshi; Nandi, Mahasweta

2018-04-01

Three new palladium catalysts, PdCat-I, PdCat-II and PdCat-III, immobilized over heterogeneous silica support have been synthesized using different ligands attached to the palladium precursor. The ligands that have been used in this study are acetate, triphenylphosphine and chloride in PdCat-I, PdCat-II and PdCat-III, respectively. The ligands have different effect on stability of the compounds and impart different oxidation states to the metal center. The materials have been characterized by powder X-ray diffraction, nitrogen adsorption-desorption studies, transmission electron microscopy, thermal analysis, and different spectroscopic techniques. The Pd-content of the samples have been determined by ICP-AES analysis. The materials have been used as catalysts for Suzuki coupling reaction of aryl halides with phenylboronic acid under mild conditions. A comparative study has been carried out to ascertain the effect of the nature of different ligands on the outcome of the catalytic reactions. Products have been identified and estimated by 1H NMR and gas chromatography. The results show that the best yields are obtained with the catalyst containing triphenylphosphine as the ligand in methanol. Such type of work to study the effect of ligand on Suzuki coupling reaction over functionalized mesoporous silica heterogeneous catalysts have not been carried out so far.

Effective detection method for falls according to the distance between two tri-axial accelerometers

Science.gov (United States)

Kim, Jae-Hyung; Park, Geun-Chul; Kim, Soo-Hong; Kim, Soo-Sung; Lee, Hae-Rim; Jeon, Gye-Rok

2016-04-01

Falls and fall-related injuries are a significant problem in the elderly population. A number of different approaches for detecting falls and activities of daily living (ADLs) have been conducted in recent years. However, distinguishing between real falls and certain fall-like ADL is often difficult. The aim of this study is to discriminate falls from fall-like ADLs such as jogging, jumping, and jumping down. The distance between two tri-axial accelerometers attached to the abdomen and the sternum was increased from 10 to 30 cm in 10-cm intervals. Experiments for falls and ADLs were performed to investigate the feasibility of the detection system for falls developed in this study. When the distances between the two tri-axial electrometers were 20 and 30 cm, fall-like ADLs were effectively distinguished from falls. The thresholds for three parameters — SVM, Diff Z, and Sum_diff_Z — were set; falls could be distinguished from ADL action sequences when the SVM value was larger than 4 g (TH1), the Diff_Z parameter was larger than 1.25 g (TH2), and the Sum_diff_Z parameter was larger than 15 m/s (TH3). In particular, when the SVM, Diff_Z, and Sum_diff_Z parameter were sequentially applied to thresholds (TH1, TH2, and TH3), fall-like ADL action sequences were accurately discriminated from falls.

High Precision Axial Coordinate Readout for an Axial 3-D PET Detector Module using a Wave Length Shifter Strip Matrix

CERN Document Server

Braem, André; Joram, C; Séguinot, Jacques; Weilhammer, P; De Leo, R; Nappi, E; Lustermann, W; Schinzel, D; Johnson, I; Renker, D; Albrecht, S

2007-01-01

We describe a novel method to extract the axial coordinate from a matrix of long axially oriented crystals, which is based on wavelength shifting plastic strips. The method allows building compact 3-D axial gamma detector modules for PET scanners with excellent 3-dimensional spatial, timing and energy resolution while keeping the number of readout channels reasonably low. A voxel resolution of about 10 mm3 is expected. We assess the performance of the method in two independent ways, using classical PMTs and G-APDs to read out the LYSO (LSO) scintillation crystals and the wavelength shifting strips. We observe yields in excess of 35 photoelectrons from the strips for a 511 keV gamma and reconstruct the axial coordinate with a precision of about 2.5 mm (FWHM).

Effect of gyroviscosity on the small axial wavelength internal kink instability in the Z-pinch

International Nuclear Information System (INIS)

Scheffel, J.; Faghihi, M.

1987-03-01

The effect of ion gyroviscosity on the stability of m=1 small axial wavelength kinks in a z-pinch with purely poloidal magnetic field is investigated by normal mode methods. We use the Incompressible FLR MHD model; a collisionless fluid model introduced to include Finite Larmor Radius effects. For vanishing Larmor radius, a stability criterion which coincides with that of ideal MHD is found; the Kadomtsev criterion 2rdp/dr+m/sp2/B/sp2///my//sb0/> or = 0. This criterion predicts instability unless the current density becomes singular at the centre of the pinch. When the Larmor radius terms of the ion pressure tensor are included, we find that marginally unstable (ideal) modes are stabilized. (authors)

Dual-detection confocal fluorescence microscopy: fluorescence axial imaging without axial scanning.

Science.gov (United States)

Lee, Dong-Ryoung; Kim, Young-Duk; Gweon, Dae-Gab; Yoo, Hongki

2013-07-29

We propose a new method for high-speed, three-dimensional (3-D) fluorescence imaging, which we refer to as dual-detection confocal fluorescence microscopy (DDCFM). In contrast to conventional beam-scanning confocal fluorescence microscopy, where the focal spot must be scanned either optically or mechanically over a sample volume to reconstruct a 3-D image, DDCFM can obtain the depth of a fluorescent emitter without depth scanning. DDCFM comprises two photodetectors, each with a pinhole of different size, in the confocal detection system. Axial information on fluorescent emitters can be measured by the axial response curve through the ratio of intensity signals. DDCFM can rapidly acquire a 3-D fluorescent image from a single two-dimensional scan with less phototoxicity and photobleaching than confocal fluorescence microscopy because no mechanical depth scans are needed. We demonstrated the feasibility of the proposed method by phantom studies.

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

Multi-axial mechanical stimulation of tissue engineered cartilage: Review

Directory of Open Access Journals (Sweden)

S D Waldman

2007-04-01

Full Text Available The development of tissue engineered cartilage is a promising new approach for the repair of damaged or diseased tissue. Since it has proven difficult to generate cartilaginous tissue with properties similar to that of native articular cartilage, several studies have used mechanical stimuli as a means to improve the quantity and quality of the developed tissue. In this study, we have investigated the effect of multi-axial loading applied during in vitro tissue formation to better reflect the physiological forces that chondrocytes are subjected to in vivo. Dynamic combined compression-shear stimulation (5% compression and 5% shear strain amplitudes increased both collagen and proteoglycan synthesis (76 ± 8% and 73 ± 5%, respectively over the static (unstimulated controls. When this multi-axial loading condition was applied to the chondrocyte cultures over a four week period, there were significant improvements in both extracellular matrix (ECM accumulation and the mechanical properties of the in vitro-formed tissue (3-fold increase in compressive modulus and 1.75-fold increase in shear modulus. Stimulated tissues were also significantly thinner than the static controls (19% reduction suggesting that there was a degree of ECM consolidation as a result of long-term multi-axial loading. This study demonstrated that stimulation by multi-axial forces can improve the quality of the in vitro-formed tissue, but additional studies are required to further optimize the conditions to favour improved biochemical and mechanical properties of the developed tissue.

Force spectroscopy studies on protein-ligand interactions: a single protein mechanics perspective.

Science.gov (United States)

Hu, Xiaotang; Li, Hongbin

2014-10-01

Protein-ligand interactions are ubiquitous and play important roles in almost every biological process. The direct elucidation of the thermodynamic, structural and functional consequences of protein-ligand interactions is thus of critical importance to decipher the mechanism underlying these biological processes. A toolbox containing a variety of powerful techniques has been developed to quantitatively study protein-ligand interactions in vitro as well as in living systems. The development of atomic force microscopy-based single molecule force spectroscopy techniques has expanded this toolbox and made it possible to directly probe the mechanical consequence of ligand binding on proteins. Many recent experiments have revealed how ligand binding affects the mechanical stability and mechanical unfolding dynamics of proteins, and provided mechanistic understanding on these effects. The enhancement effect of mechanical stability by ligand binding has been used to help tune the mechanical stability of proteins in a rational manner and develop novel functional binding assays for protein-ligand interactions. Single molecule force spectroscopy studies have started to shed new lights on the structural and functional consequence of ligand binding on proteins that bear force under their biological settings. Copyright © 2014 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.

Effectiveness of thin-slice axial images of multidetector row CT for visualization of bronchial artery before bronchial arterial embolization

International Nuclear Information System (INIS)

Shida, Yoshitaka; Hasuo, Kanehiro; Aibe, Hitoshi; Kubo, Yuko; Terashima, Kotaro; Kinjo, Maya; Kamano, H.; Yoshida, Atsuko

2008-01-01

We assessed the ability of visualization of bronchial artery (BA) by using thin-slice axial images of 4-detector multidetector row CT in 65 patients with hemoptysis. In all patients, the origins of BA were well identified with observation of consecutive axial images with 1 mm thickness by paging method and bronchial arterial embolization (BAE) was performed successfully. Thin-slice axial images were considered to be useful to recognize BA and to perform BAE in patients with hemoptysis. (author)

sizing of wind powered axial flux permanent magnet alternator using

African Journals Online (AJOL)

user

2016-10-04

Oct 4, 2016 ... Keywords: Wind-Power, Axial flux, Axial Flux Permanent Machines (AFPM), Axial Flux Permanent Magnet ... energy for power generation, a high constraint is the .... arrangements as Single-Rotor Single-Stator Structure.

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.

Buoyant Helical Twin-Axial Wire Antenna

Science.gov (United States)

2016-11-15

February 2017 The below identified patent application is available for licensing. Requests for information should be addressed to...300169 1 of 9 BUOYANT HELICAL TWIN-AXIAL WIRE ANTENNA CROSS REFERENCE TO OTHER PATENT APPLICATIONS [0001] This application is a divisional...application and claims the benefit of the filing date of United States Patent Application No. 14/280,889; filed on May 19, 2014; and entitled “Twin-Axial

Axial forces in centrifugal compressor couplings

Science.gov (United States)

Ivanov, A. N.; Ivanov, N. M.; Yun, V. K.

2017-08-01

The article presents the results of the theoretical and experimental investigation of axial forces arising in the toothed and plate couplings of centrifugal compressor shaft lines. Additional loads on the thrust bearing are considered that can develop in the toothed couplings as a result of coupled rotors misalignment. Design relationships to evaluate the level of axial forces and recommendations for their reduction in the operating conditions are given.

Chiral filter, axial charges and Gamow-Teller strengths

International Nuclear Information System (INIS)

Rho, M.

1983-09-01

The different ways that nuclear matter responds to the weak axial-vector current are interpreted in terms of modification of the ''vacuum'' in baryon-rich environments. The notion of ''chiral filter'' is introduced. Use of a ward identity is suggested. The Gamow-Teller quenching and the enhanced axial charge in O + O - transitions follow from this. I also discuss briefly possible relevance of the nucleon as a topological soliton configuration to the global property of nuclear axial response functions

Synthesis and Spectroscopic Studies of Axially Ligated Zn(II5,10,15,20-meso-tetra(p-chlorophenylporphyrin with Oxygen and Nitrogen Donors

Directory of Open Access Journals (Sweden)

Gauri D. Bajju

2013-01-01

Full Text Available Reaction of 5,10,15,20-meso-tetra(p-chlorophenylporphyrin[H2(p-Clpp] with zinc(IIacetate(Zn(OAc2 and phenols results in the formation of corresponding axially ligated zinc(II-meso-tetra(p-chlorophenylporphyrin (X-Zn-t(p-ClPP (X = phenolates and pyridinates. The four-coordinated zinc porphyrin accepts one axial ligand in 1 : 1 molar ratio to form five-coordinated complex, which is purified by column chromatography and characterized by IR spectra, 1H NMR, electronic absorption spectra, elemental analysis, mass spectroscopy, and TGA/DTA studies. IR spectra confirms the appearance of Zn– at 500–400 cm−1, Zn– at 650–570 cm−1 and Zn–O at 650–350 cm−1. 1H NMR spectra show that the protons of the Phenolic ring axially attached to the central metal ion are merged with the protons of the tetraphenyl rings of the porphyrin moiety. Absorption spectra reveal that complexes are accompanied by blue shift (hypsochromic shift for phenolates and red shift (bathchromic shift for pyridinates in comparison with the basic Zporphyrin emission bands. Mass Spectra determine the m/z ratio. The percentage of each element is confirmed by elemental analysis. According to the thermal studies, the complexes have a higher thermal stability and the decomposition temperature of these complexes depends on the axial ligation. The invitro antifungal activity of the complexes synthesized above had been done by disc diffusion method against the pathogen “Fusarium spp.,” which shows that with the increase in the concentration of the complexes, the colony diameter decreases and hence percent inhibition increases.

Fuel rod with axial regions of annular and standard fuel pellets

International Nuclear Information System (INIS)

Freeman, T.R.

1991-01-01

This patent describes a fuel rod for use in a nuclear reactor fuel assembly. It comprises: an elongated hollow cladding tube; a pair of end plugs connected to and sealing the cladding tube at opposite ends of thereof; and an axial stack of fuel pellets contained in and extending between the end plugs at the opposite ends of the tube, all of the fuel pellets contained in the tube being composed of fissile material being enriched above the level of natural enrichment; the fuel pellets in the stack thereof being provided in an arrangement of axial regions. The arrangement of axial regions including a pair of first axial regions defined respectively at the opposite ends of the pellet stack adjacent to the respective end plugs. The pellets in the first axial regions being identical in number and having annular configurations with an annulus of a first void size. The arrangement of axial regions also including another axial region defined between the first axial regions, some of the pellets in the another axial region having solid configurations

Supersymmetric axial anomalies and the Wess-Zumino action

International Nuclear Information System (INIS)

Harada, K.; Shizuya, K.

1988-01-01

We derive, by an algebraic method, a manifestly supersymmetric extension of Bardeen's minimal form of axial anomalies, which obeys the Wess-Zumino consistency condition. The left-right symmetric form of the anomalies is also obtained by a reduction procedure. We construct the supersymmetric Wess-Zumino effective action and study its low-energy features. (orig.)

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.

Chiral lattice fermions, minimal doubling, and the axial anomaly

International Nuclear Information System (INIS)

Tiburzi, B. C.

2010-01-01

Exact chiral symmetry at finite lattice spacing would preclude the axial anomaly. In order to describe a continuum quantum field theory of Dirac fermions, lattice actions with purported exact chiral symmetry must break the flavor-singlet axial symmetry. We demonstrate that this is indeed the case by using a minimally doubled fermion action. For simplicity, we consider the Abelian axial anomaly in two dimensions. At finite lattice spacing and with gauge interactions, the axial anomaly arises from nonconservation of the flavor-singlet current. Similar nonconservation also leads to the axial anomaly in the case of the naieve lattice action. For minimally doubled actions, however, fine-tuning of the action and axial current is necessary to arrive at the anomaly. Conservation of the flavor nonsinglet vector current additionally requires the current to be fine-tuned. Finally, we determine that the chiral projection of a minimally doubled fermion action can be used to arrive at a lattice theory with an undoubled Dirac fermion possessing the correct anomaly in the continuum limit.

In vitro evaluation of biodegradable microspheres with surface-bound ligands.

Science.gov (United States)

Keegan, Mark E; Royce, Sara M; Fahmy, Tarek; Saltzman, W Mark

2006-02-21

Protein ligands were conjugated to the surface of biodegradable microspheres. These microsphere-ligand conjugates were then used in two in vitro model systems to evaluate the effect of conjugated ligands on microsphere behavior. Microsphere retention in agarose columns was increased by ligands on the microsphere surface specific for receptors on the agarose matrix. In another experiment, conjugating the lectin Ulex europaeus agglutinin 1 to the microsphere surface increased microsphere adhesion to Caco-2 monolayers compared to control microspheres. This increase in microsphere adhesion was negated by co-administration of l-fucose, indicating that the increase in adhesion is due to specific interaction of the ligand with carbohydrate receptors on the cell surface. These results demonstrate that the ligands conjugated to the microspheres maintain their receptor binding activity and are present on the microsphere surface at a density sufficient to target the microspheres to both monolayers and three-dimensional matrices bearing complementary receptors.

Ligand identification using electron-density map correlations

International Nuclear Information System (INIS)

Terwilliger, Thomas C.; Adams, Paul D.; Moriarty, Nigel W.; Cohn, Judith D.

2007-01-01

An automated ligand-fitting procedure is applied to (F o − F c )exp(iϕ c ) difference density for 200 commonly found ligands from macromolecular structures in the Protein Data Bank to identify ligands from density maps. A procedure for the identification of ligands bound in crystal structures of macromolecules is described. Two characteristics of the density corresponding to a ligand are used in the identification procedure. One is the correlation of the ligand density with each of a set of test ligands after optimization of the fit of that ligand to the density. The other is the correlation of a fingerprint of the density with the fingerprint of model density for each possible ligand. The fingerprints consist of an ordered list of correlations of each the test ligands with the density. The two characteristics are scored using a Z-score approach in which the correlations are normalized to the mean and standard deviation of correlations found for a variety of mismatched ligand-density pairs, so that the Z scores are related to the probability of observing a particular value of the correlation by chance. The procedure was tested with a set of 200 of the most commonly found ligands in the Protein Data Bank, collectively representing 57% of all ligands in the Protein Data Bank. Using a combination of these two characteristics of ligand density, ranked lists of ligand identifications were made for representative (F o − F c )exp(iϕ c ) difference density from entries in the Protein Data Bank. In 48% of the 200 cases, the correct ligand was at the top of the ranked list of ligands. This approach may be useful in identification of unknown ligands in new macromolecular structures as well as in the identification of which ligands in a mixture have bound to a macromolecule

Axial Myopia and its Influence on Diabetic Retinopathy

International Nuclear Information System (INIS)

Tayyab, H.; Haider, M. A.; Bukhari, S. A. H.

2014-01-01

Objective: To evaluate the correlation between axial myopia and diabetic retinopathy. Study Design: Cross-sectional study. Place and Duration of Study: Eye Department of Postgraduate Medical Institute, Lahore General Hospital, from August 2012 to February 2013. Methodology: A total of 258 participants suffering from type-2 diabetic retinopathy were included. Axial length was measured by two optometrists using contact type ultrasound biometer. Colored retinal photographs, red free retinal photographs and Fundus Fluorescein Angiography (FFA) were performed on all patients using standard fundus camera. All fundus photographs and angiograms were independently reviewed and graded by two qualified vitreoretinal fellows. Results: Out of 258 patients, 163 were males (63.2%) and 95 (36.8%) were females. Average age of patients was 56.30 +- 7.57 years. Average axial length of right and left eyes were 23.16 mm and 23.15 mm respectively. There was statistically significant negative correlation between axial length and severity of diabetic retinopathy in the right eye, (Spearman correlation = -0.511, p = 0.0001) as well as the left eye (Spearman correlation = -0.522, p = 0.0001). Conclusion: There is a protective influence of longer axial length of globe on the stage and severity of diabetic retinopathy. This study may help in modifying the screening protocol for diabetic retinopathy amongst patients of differing axial lengths. (author)

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].

PPARγ and Its Ligands: Potential Antitumor Agents in the Digestive System.

Science.gov (United States)

Shu, Linjing; Huang, Renhuan; Wu, Songtao; Chen, Zhaozhao; Sun, Ke; Jiang, Yan; Cai, Xiaoxiao

2016-01-01

Peroxisome proliferator-activated receptor γ (PPARγ) is a versatile member of the ligand-activated nuclear hormone receptor superfamily of transcription factors, with expression in several different cell lines, especially in the digestive system. After being activated by its ligand, PPARγ can suppress the growth of oral, esophageal, gastric, colorectal, liver, biliary, and pancreatic tumor cells, suggesting that PPARγ ligand is a potential anticancer agent in PPARγ-expressing tumors. This review highlights key advances in understanding the effects of PPARγ ligands in the treatment of tumors in the digestive system.

Shear-free axial model in massive Brans–Dicke gravity

Energy Technology Data Exchange (ETDEWEB)

Sharif, M., E-mail: msharif.math@pu.edu.pk [Department of Mathematics, University of the Punjab, Quaid-e-Azam Campus, Lahore-54590 (Pakistan); Manzoor, Rubab, E-mail: rubab.manzoor@umt.edu.pk [Department of Mathematics, University of the Punjab, Quaid-e-Azam Campus, Lahore-54590 (Pakistan); Department of Mathematics, University of Management and Technology, Johar Town Campus, Lahore-54782 (Pakistan)

2017-01-15

This paper explores the influences of dark energy on the shear-free axially symmetric evolution by considering self-interacting Brans–Dicke gravity as a dark energy candidate. We describe energy source of the model and derive all the effective dynamical variables as well as effective structure scalars. It is found that scalar field is one of the sources of anisotropy and dissipation. The resulting effective structure scalars help to study the dynamics associated with dark energy in any axial configuration. In order to investigate shear-free evolution, we formulate a set of governing equations along with heat transport equation. We discuss consequences of shear-free condition upon different SBD fluid models like dissipative non-geodesic and geodesic models. For dissipative non-geodesic case, the rotational distribution turns out to be the necessary and sufficient condition for radiating model. The dissipation depends upon inhomogeneous expansion. The geodesic model is found to be irrotational and non-radiating. The non-dissipative geodesic model leads to FRW model for positive values of the expansion parameter.

Schiff base ligand

Indian Academy of Sciences (India)

Unknown

Low-temperature stoichiometric Schiff base reaction in air in 3 : 1 mole ratio between benz- aldehyde and triethylenetetramine (trien) in methanol yields a novel tetraaza µ-bis(bidentate) acyclic ligand L. It was .... electrochemical work was performed as reported in ..... change in ligand shape through change in oxidation.

Transitions in axial morphology along the Southeast Indian Ridge

Science.gov (United States)

Ma, Ying; Cochran, James R.

1996-07-01

Shipboard bathymetric and magnetic profiles across the Southeast Indian Ridge (SEIR) were analyzed in order to examine the nature of along-axis variations in axial morphology at this intermediate spreading rate ridge. Three types of axial morphology are observed along the SEIR: an axial high, a shallow (200-700 m deep) axial valley and a deep (>1000 m deep) axial valley. An axial high is found to the east of the Australian-Antarctic Discordance (AAD) (east of 128°E) and between 82°E and 104°E. A shallow rift valley is found from 104°E to 114°E and from 82°E westward past the Amerstdam/St. Paul hotspot (ASP) to about 30°S, 75°E. Deep rift valleys are found from 114°E to 128°E in the vicinity of the AAD and from the Indian Ocean Triple Junction (IOTJ) at 25°S, 70°E to about 30°S, 75°E. The transition near 30°S occurs in an area of constant zero-age depth and does not appear to result from an increase in mantle temperature. It could be the result of the rapid increase in spreading rate along that portion of the SEIR. The most likely cause of the other transitions in axial morphology is variations in mantle temperature. The transitions between the different types of axial morphology are well defined and occur over a limited distance. Transitions in axial morphology are accompanied by significant changes in ridge flank topographic roughness. The transitions from axial valleys to axial highs are also accompanied by changes in the amplitude of the seafloor magnetic anomalies. Our observations suggest that there are distinct modes rather than a continuum of axial morphology on the SEIR and that there appears to be a "threshold" mechanism for a rapid change between different states of axial morphology. The ASP has only a limited influence on the SEIR. The ridge axis is marked by an axial valley for the entire distance from the IOTJ up to and past the ASP. The ridge axis becomes shallower as the ASP is approached from the northwest but only by about 300 m over

Axial weak currents in the Wess-Zumino term

International Nuclear Information System (INIS)

Fujikawa, Kazuo

1986-01-01

In a simplified model lagrangian of 3 quarks with an SU(2)sub(L) gauging of chiral SU(3)sub(L)xSU(3)sub(R) to introduce W-boson, we analyse certain complications associated with the low-energy theorem including axial weak fields. We first show that the low-energy amplitude is independent of the form of the quark-level anomalous identity, whether in the covariant form or the consistent form. However, the interplay of the short-distance dynamics (anomalous identity) and the long-distance dynamics (low-energy theorem) becomes involved in the presence of axial fields. We then discuss what kinds of conditions single out the gauged Wess-Zumino term as a low-energy effective action. The connection of the low-energy theorem with the 't Hooft anomaly matching condition is also discussed. (orig.)

Transverse Vibration of Axially Moving Functionally Graded Materials Based on Timoshenko Beam Theory

Directory of Open Access Journals (Sweden)

Suihan Sui

2015-01-01

Full Text Available The transverse free vibration of an axially moving beam made of functionally graded materials (FGM is investigated using a Timoshenko beam theory. Natural frequencies, vibration modes, and critical speeds of such axially moving systems are determined and discussed in detail. The material properties are assumed to vary continuously through the thickness of the beam according to a power law distribution. Hamilton’s principle is employed to derive the governing equation and a complex mode approach is utilized to obtain the transverse dynamical behaviors including the vibration modes and natural frequencies. Effects of the axially moving speed and the power-law exponent on the dynamic responses are examined. Some numerical examples are presented to reveal the differences of natural frequencies for Timoshenko beam model and Euler beam model. Moreover, the critical speed is determined numerically to indicate its variation with respect to the power-law exponent, axial initial stress, and length to thickness ratio.

A free vibration of beams carrying a concentrated mass under distributed axial forces

International Nuclear Information System (INIS)

Nagai, Ken-ichi; Nagaya, Kosuke; Takeda, Sadahiko; Arai, Noriyuki.

1988-01-01

The free bending vibrations of beams with a concentrated mass subjected to axial forces caused by axial acceleration are analyzed by the Galerkin method, introducing the mode shape functions which are the sum of the products of the finite power series and the trigonometrical function. This analytical method makes it easy to construct the equations of motion in each boundary condition only by exchanging the coefficients of the finite power series. Numerical calculations are carried out under four sets of boundary conditions combined with simply supported and clamped edges. The natural frequencies and the corresponding modes of vibration are determined under both various locations of the concentrated mass and axial forces. it is found that the transverse inertia force and the axial force, due to the concentrated mass, have significant effects on the change of the natural frequencies for beams. Furthermore the distinction of boundary conditions gives predominant influence to the variation of natural frequencies. (author)

Field-effect measurements of mobility and carrier concentration of Cu2S colloidal quantum dot thin films after ligand exchange

International Nuclear Information System (INIS)

Brewer, Adam S.; Arnold, Michael S.

2014-01-01

Colloidal quantum dots (CQDs) of copper sulfide (Cu 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 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 2 S CQDs. The mobility and carrier concentration were found to vary by ligand treatment from 10 −5 cm 2 /Vs and 10 19 holes/cm 3 for ethanedithiol ligands to 10 −3 cm 2 /Vs and 10 20 holes/cm 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 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

TRANPZ - A computer code for the simulation of reactors with axial dependence

International Nuclear Information System (INIS)

Sampaio, L.C.M.

1980-12-01

A computer code was developed to simulate a PWR reactor in steady state and during transients. The solution of one speed diffusion equation in the axial direction is obtained numerically dividing the core in various axial segments and the axial power distribution is obtained there from. A method was developed to determine the transient solution. The external reactivity effects are caused by the motion of the control rods, starting from the steady condition with the control rods in any position. The heat conduction equation in the fuel is numerically solved in the radial direction. Various tests were performed in steady state and transient conditions and the validity of the present model was verified. Results were compared in steady state condition with the code CITATION and a reasonable agreement was found. (E.G.) [pt

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.

Finite element modelling of reinforced large-opening on the web of steel beam considering axial forces

Science.gov (United States)

Sukrawa, Made

2017-11-01

Experimental and analytical researches on the effect of web opening in steel beams have been repeatedly reported in literature because of the advantages gain from the many function of the opening. Most of the research on this area, however, did not consider deformation and stress in the beam due to axial force. In seismic design of steel structure, the axial force in the beam could be significantly high and therefore worth considering. In this study a beam extracted from a braced frame structure was analyzed using finite element models to investigate the effect of combined bending and axial forces on the deformation and stresses in the vicinity of the opening. Large size of square, rectangular, and circular openings of the same depth were reinforced and placed in pair, symmetrical to the concentrated load at mid span of the beam. Four types of reinforcement were used, all around (AA), short horizontal (SH), long horizontal (LH), and doubler plate (DP). The effect of axial load was also investigated using rigid frame model loaded vertically and laterally. Validation of the modelling technique was done prior to the parametric study. It was revealed that the axial force significantly contributes to the stress concentration near the hole. Stiffener of circular shape was effective to improve the stress distribution around the circular opening. For square and rectangular openings, however, the horizontal stiffener, extended beyond the edge of opening, performed better than the other type of stiffeners.

Fundamental metallurgical aspects of axial splitting in zircaloy cladding

International Nuclear Information System (INIS)

Chung, H. M.

2000-01-01

Fundamental metallurgical aspects of axial splitting in irradiated Zircaloy cladding have been investigated by microstructural characterization and analytical modeling, with emphasis on application of the results to understand high-burnup fuel failure under RIA situations. Optical microscopy, SEM, and TEM were conducted on BWR and PWR fuel cladding tubes that were irradiated to fluence levels of 3.3 x 10 21 n cm -2 to 5.9 x 10 21 n cm -2 (E > 1 MeV) and tested in hot cell at 292--325 C in Ar. The morphology, distribution, and habit planes of macroscopic and microscopic hydrides in as-irradiated and posttest cladding were determined by stereo-TEM. The type and magnitude of the residual stress produced in association with oxide-layer growth and dense hydride precipitation, and several synergistic factors that strongly influence axial-splitting behavior were analyzed. The results of the microstructural characterization and stress analyses were then correlated with axial-splitting behavior of high-burnup PWR cladding reported for simulated-RIA conditions. The effects of key test procedures and their implications for the interpretation of RIA test results are discussed

The Axially Symmetric One-Monopole

International Nuclear Information System (INIS)

Wong, K.-M.; Teh, Rosy

2009-01-01

We present new classical generalized one-monopole solution of the SU(2) Yang-Mills-Higgs theory with the Higgs field in the adjoint representation. We show that this solution with θ-winding number m = 1 and φ-winding number n = 1 is an axially symmetric generalization of the 't Hooft-Polyakov one-monopole. We construct this axially symmetric one-monopole solution by generalizing the large distance asymptotic solutions of the 't Hooft-Polyakov one-monopole to the Jacobi elliptic functions and solving the second order equations of motion numerically when the Higgs potential is vanishing. This solution is a non-BPS solution.

«FLARES» IN AXIAL SPONDYLOARTHRITIS

Directory of Open Access Journals (Sweden)

Sh. F. Erdes

2016-01-01

Full Text Available The clear definition of the concept of «flare in axial spondyloarthritis» is of paramount importance for clinical trials and routine practice in particular. It will be able to unify the characteristics of outcomes over a particular period of time on the one hand and to standardize therapeutic approaches on the other. On 4 February 2016, the journal Annals of Rheumatic Diseases published the on-line paper «Preliminary definitions of 'flare' in axial spondyloarthritis, based on pain, BASDAI and ASDAS-CRP: an ASAS initiative» by L. Gossec et al., which was devoted to this topic.

Dissipative Axial Inflation

CERN Document Server

Notari, Alessio

2016-12-22

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...

ProBiS-ligands: a web server for prediction of ligands by examination of protein binding sites.

Science.gov (United States)

Konc, Janez; Janežič, Dušanka

2014-07-01

The ProBiS-ligands web server predicts binding of ligands to a protein structure. Starting with a protein structure or binding site, ProBiS-ligands first identifies template proteins in the Protein Data Bank that share similar binding sites. Based on the superimpositions of the query protein and the similar binding sites found, the server then transposes the ligand structures from those sites to the query protein. Such ligand prediction supports many activities, e.g. drug repurposing. The ProBiS-ligands web server, an extension of the ProBiS web server, is open and free to all users at http://probis.cmm.ki.si/ligands. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

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.

Interaction of calreticulin with CD40 ligand, TRAIL and Fas ligand

DEFF Research Database (Denmark)

Duus, K; Pagh, R T; Holmskov, U

2007-01-01

is utilized by many other functionally diverse molecules and in this work the interaction of calreticulin with C1q and structurally similar molecules was investigated. In addition to C1q and MBL, CD40 ligand (CD40L), tumour necrosis factor-related apoptosis-inducing ligand (TRAIL) and Fas ligand (FasL) were...... found to bind calreticulin strongly. A low level or no binding was observed for adiponectin, tumour necrosis factor-alpha (TNF-alpha), CD30L, surfactant protein-A and -D and collagen VIII. The interaction with calreticulin required a conformational change in CD40L, TRAIL and FasL and showed the same...

Explicit all-atom modeling of realistically sized ligand-capped nanocrystals

KAUST Repository

Kaushik, Ananth P.

2012-01-01

We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), capped with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well-tested intermolecular potential model, MM3 (molecular mechanics 3), for the studies presented here. These studies include determining the preferred conformation of an isolated single nanocrystal (NC), pairs of isolated NCs, and (presaging studies of superlattice arrays) unit cells of NC superlattices. We observe that very small NCs (3 nm) behave differently in a superlattice as compared to larger NCs (6 nm and above) due to the conformations adopted by the capping ligands on the NC surface. Short ligands adopt a uniform distribution of orientational preferences, including some that lie against the face of the nanocrystal. In contrast, longer ligands prefer to interdigitate. We also study the effect of changing ligand length and ligand coverage on the NCs on the preferred ligand configurations. Since explicit all-atom modeling constrains the maximum system size that can be studied, we discuss issues related to coarse-graining the representation of the ligands, including a comparison of two commonly used coarse-grained models. We find that care has to be exercised in the choice of coarse-grained model. The data provided by these realistically sized ligand-capped NCs, determined using explicit all-atom models, should serve as a reference standard for future models of coarse-graining ligands using united atom models, especially for self-assembly processes. © 2012 American Institute of Physics.

Axial ratio dependence of the stability of self-interstitials in HCP structures

International Nuclear Information System (INIS)

Peng, Qing; Ji, Wei; Huang, Hanchen; De, Suvranu

2013-01-01

We investigate the effect of the axial ratio (c/a) on the stability of self-interstitial atoms (SIAs) in hexagonal close-packed crystal structures, using hcp-zirconium as a prototype, through density functional theory based ab initio calculations. The axial ratio is found to dominate the relative stability of SIAs over volumetric strains. We observe that below the ideal value of 1.633, the basal octahedral configuration is the most stable. Above the ideal value, the off-plane SIAs are more stable than in-plane ones

Axial weak currents in the Wess-Zumino term

International Nuclear Information System (INIS)

Fujikawa, Kazuo.

1985-03-01

The conventional axial gauging of the Wess-Zumino term leads to the results which do not necessarily agree with the expectations on the basis of quark level Ward-Takahashi identities. This discrepancy arises from the fact that the quark level anomalous identities reflect the short distance structure of QCD, whereas the gauging of the Wess-Zumino term reflects the axial symmetry in the spontaneously broken chiral phase. The low energy theorem for axial weak fields is not sharply defined, in contrast to the case of vector fields where no such complications arise. (author)

Colloidal-quantum-dot photovoltaics using atomic-ligand passivation

KAUST Repository

Tang, Jiang

2011-09-18

Colloidal-quantum-dot (CQD) optoelectronics offer a compelling combination of solution processing and spectral tunability through quantum size effects. So far, CQD solar cells have relied on the use of organic ligands to passivate the surface of the semiconductor nanoparticles. Although inorganic metal chalcogenide ligands have led to record electronic transport parameters in CQD films, no photovoltaic device has been reported based on such compounds. Here we establish an atomic ligand strategy that makes use of monovalent halide anions to enhance electronic transport and successfully passivate surface defects in PbS CQD films. Both time-resolved infrared spectroscopy and transient device characterization indicate that the scheme leads to a shallower trap state distribution than the best organic ligands. Solar cells fabricated following this strategy show up to 6% solar AM1.5G power-conversion efficiency. The CQD films are deposited at room temperature and under ambient atmosphere, rendering the process amenable to low-cost, roll-by-roll fabrication. © 2011 Macmillan Publishers Limited. All rights reserved.

Cloud computing approaches for prediction of ligand binding poses and pathways.

Science.gov (United States)

Lawrenz, Morgan; Shukla, Diwakar; Pande, Vijay S

2015-01-22

We describe an innovative protocol for ab initio prediction of ligand crystallographic binding poses and highly effective analysis of large datasets generated for protein-ligand dynamics. We include a procedure for setup and performance of distributed molecular dynamics simulations on cloud computing architectures, a model for efficient analysis of simulation data, and a metric for evaluation of model convergence. We give accurate binding pose predictions for five ligands ranging in affinity from 7 nM to > 200 μM for the immunophilin protein FKBP12, for expedited results in cases where experimental structures are difficult to produce. Our approach goes beyond single, low energy ligand poses to give quantitative kinetic information that can inform protein engineering and ligand design.

Effects of Ligands on a Ternary Hydroxo Complex Formation with Eu(III) in a Aqueous Solution: Comparison of a Pyridine-2,6-dicarboxylate with a Phthalate

International Nuclear Information System (INIS)

Park, K. K.; Cho, H. R.; Kim, W. H.; Jung, E. C.

2008-01-01

The interaction of a radionuclide with ligands in a groundwater influences its migration through a hydrogeological system due to a change in the characteristics of a dissolution and a sorption. Actinide ions are classified as a hard acid and strongly interact with ligands having an oxygen donor atom of a hard base such as a hydroxide, carbonate and carboxylate. These ligands reveal a large ionic bonding character. A number of experimental results on a binary complex formation of actinides have been reported. However, actinides may easily form a ternary complex by interacting simultaneously with two different ligands, since an ionic bonding does not restrict the spatial orientation of a ligand. In previous studies, a ternary hydroxo complex formation was investigated by using pyridine-2,6-dicarboxylate (PDA) or phthalate as an organic ligand and Eu(III) as an analogue of an actinide(III) ion. Although these organic ligands equally contain two carboxylate groups that interact with an Eu(III) ion, their stabilities reveal big differences. PDA is a tridentate ligand forming two 5-membered chelates, while phthalate is a bidentate ligand forming a 7-membered chelate. The latter reveals a lower stability than the former due to an angle strain. This is one of the reasons for the lower stability of the Eu(III)-phthalate than that of the Eu(III)- PDA. The difference in the stabilities of binary complexes, EuL + (L=organic ligand), influences the stabilities of the ternary hydroxo complexes, Eu(OH)L. The coordination of a phenylic or pyridine ligand can greatly enhance the fluorescence of an Eu(III) ion due to the high absorbance of a ligand by a π → π * transition and the transfer of this energy to an Eu(III) ion. These fluorescence characteristics in a binary complex system could be changed in a ternary complex. In this study, the effect of a ligand on the stability of a ternary hydroxo complex is reported by comparing the stabilities of Eu-PDA with Eu-phthalate systems

Ligand effect on the performance of organic light-emitting diodes based on europium complexes

International Nuclear Information System (INIS)

Fang Junfeng; You Han; Gao Jia; Lu Wu; Ma Dongge

2007-01-01

A series of europium complexes were synthesized and their electroluminescent (EL) characteristics were studied. It was found by comparison that the different substituted groups, such as methyl, chlorine, and nitryl, on ligand 1,10-phenanthroline affect significantly the EL performance of devices based on these complexes. The more methyl-substituted groups on ligand 1,10-phenanthroline led to higher device efficiency. A chlorine-substituted group showed the approximate EL performance as two methyl-substituted groups, whereas a nitryl substituent reduced significantly the EL luminous efficiency. However, β-diketonate ligand TTA and DBM exhibited similar EL performance. The improved EL luminous efficiency by proper substituted groups on the 1,10-phenanthroline was attributed to the reduction of the energy loss caused by light hydrogen atom vibration, as well as concentration quenching caused by intermolecular interaction, and the match of energy level between the ligand and Eu 3+

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

International Nuclear Information System (INIS)

Bel'kov, A.A.; Lanev, A.V.; Schaale, A.

1994-01-01

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 L i . 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

Axial tomography in 3D live cell microscopy

Science.gov (United States)

Richter, Verena; Bruns, Sarah; Bruns, Thomas; Piper, Mathis; Weber, Petra; Wagner, Michael; Cremer, Christoph; Schneckenburger, Herbert

2017-07-01

A miniaturized setup for sample rotation on a microscope stage has been developed, combined with light sheet, confocal or structured illumination microscopy and applied to living cells as well as to small organisms. This setup permits axial tomography with improved visualization of single cells or small cell clusters as well as an enhanced effective 3D resolution upon sample rotation.

Bitopic Ligands and Metastable Binding Sites

DEFF Research Database (Denmark)

Fronik, Philipp; Gaiser, Birgit I; Sejer Pedersen, Daniel

2017-01-01

of orthosteric binding sites. Bitopic ligands have been employed to address the selectivity problem by combining (linking) an orthosteric ligand with an allosteric modulator, theoretically leading to high-affinity subtype selective ligands. However, it remains a challenge to identify suitable allosteric binding...... that have been reported to date, this type of bitopic ligands would be composed of two identical pharmacophores. Herein, we outline the concept of bitopic ligands, review metastable binding sites, and discuss their potential as a new source of allosteric binding sites....

Are Upper-Body Axial Symptoms a Feature of Early Parkinson’s Disease?

Science.gov (United States)

Moreau, Caroline; Baille, Guillaume; Delval, Arnaud; Tard, Céline; Perez, Thierry; Danel-Buhl, Nicolas; Seguy, David; Labreuche, Julien; Duhamel, Alain; Delliaux, Marie; Dujardin, Kathy; Defebvre, Luc

2016-01-01

Background Axial disorders are considered to appear late in the course of Parkinson’s disease (PD). The associated impact on quality of life (QoL) and survival and the lack of an effective treatment mean that understanding and treating axial disorders is a key challenge. However, upper-body axial disorders (namely dysarthria, swallowing and breathing disorders) have never been prospectively assessed in early-stage PD patients. Objectives To characterize upper-body axial symptoms and QoL in consecutive patients with early-stage PD. Methods We prospectively enrolled 66 consecutive patients with early-stage PD (less than 3 years of disease progression) and assessed dysarthria, dysphagia and respiratory function (relative to 36 controls) using both objective and patient-reported outcomes. Results The mean disease duration was 1.26 years and the mean UPDRS motor score was 19.4 out of 108. 74% of the patients presented slight dysarthria (primarily dysprosodia). Men appeared to be more severely affected (i.e. dysphonia). This dysfunction was strongly correlated with low swallowing speed (despite the absence of complaints about dysphagia), respiratory insufficiency and poor QoL. Videofluorography showed that oral-phase swallowing disorders affected 60% of the 31 tested patients and that pharyngeal-phase disorders affected 21%. 24% of the patients reported occasional dyspnea, which was correlated with anxiety in women but not in men. Marked diaphragmatic dysfunction was suspected in 42% of the patients (predominantly in men). Conclusion Upper body axial symptoms were frequent in men with early-stage PD, whereas women presented worst non-motor impairments. New assessment methods are required because currently available tools do not reliably detect these upper-body axial disorders. PMID:27654040

Virtual Ligand Screening Using PL-PatchSurfer2, a Molecular Surface-Based Protein-Ligand Docking Method.

Science.gov (United States)

Shin, Woong-Hee; Kihara, Daisuke

2018-01-01

Virtual screening is a computational technique for predicting a potent binding compound for a receptor protein from a ligand library. It has been a widely used in the drug discovery field to reduce the efforts of medicinal chemists to find hit compounds by experiments.Here, we introduce our novel structure-based virtual screening program, PL-PatchSurfer, which uses molecular surface representation with the three-dimensional Zernike descriptors, which is an effective mathematical representation for identifying physicochemical complementarities between local surfaces of a target protein and a ligand. The advantage of the surface-patch description is its tolerance on a receptor and compound structure variation. PL-PatchSurfer2 achieves higher accuracy on apo form and computationally modeled receptor structures than conventional structure-based virtual screening programs. Thus, PL-PatchSurfer2 opens up an opportunity for targets that do not have their crystal structures. The program is provided as a stand-alone program at http://kiharalab.org/plps2 . We also provide files for two ligand libraries, ChEMBL and ZINC Drug-like.

Impact of axial velocity and transmembrane pressure (TMP) on ARP filter performance

Energy Technology Data Exchange (ETDEWEB)

Poirier, M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Burket, P. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2016-02-29

The Savannah River Site (SRS) is currently treating radioactive liquid waste with the Actinide Removal Process (ARP) and the Modular Caustic Side Solvent Extraction Unit (MCU). Recently, the low filter flux through the ARP of approximately 5 gallons per minute has limited the rate at which radioactive liquid waste can be treated. Salt Batch 6 had a lower processing rate and required frequent filter cleaning. Savannah River Remediation (SRR) has a desire to understand the causes of the low filter flux and to increase ARP/MCU throughput. One potential method for increasing filter flux is to adjust the axial velocity and transmembrane pressure (TMP). SRR requested SRNL to conduct bench-scale filter tests to evaluate the effects of axial velocity and transmembrane pressure on crossflow filter flux. The objective of the testing was to determine whether increasing the axial velocity at the ARP could produce a significant increase in filter flux. The authors conducted the tests by preparing slurries containing 6.6 M sodium Salt Batch 6 supernate and 2.5 g MST/L, processing the slurry through a bench-scale crossflow filter unit at varying axial velocity and TMP, and measuring filter flux as a function of time.

Laboratory Test Setup for Cyclic Axially Loaded Piles in Sand

DEFF Research Database (Denmark)

Thomassen, Kristina; Ibsen, Lars Bo; Andersen, Lars Vabbersgaard

2017-01-01

This paper presents a comprehensive description and the considerations regarding the design of a new laboratory test setup for testing cyclic axially loaded piles in sand. The test setup aims at analysing the effect of axial one-way cyclic loading on pile capacity and accumulated displacements....... Another aim was to test a large diameter pile segment with dimensions resembling full-scale piles to model the interface properties between pile and sand correctly. The pile segment was an open-ended steel pipe pile with a diameter of 0.5 m and a length of 1 m. The sand conditions resembled the dense sand...... determined from the API RP 2GEO standard and from the test results indicated over consolidation of the sand. Two initial one-way cyclic loading tests provided results of effects on pile capacity and accumulated displacements in agreement with other researchers’ test results....

Effects on normal tissues during radiosensitization of Dalton's Lymphoma by the DNA ligand Hoechst 33342 in Balb/c mice

International Nuclear Information System (INIS)

Kalra, Namita; Sampath, Swapna; Adhikari, J.S.; Dwarakanath, B.S.

2014-01-01

Hoechst 33342 is a bisbenzimidazole derivative with AT specific minor groove DNA binding ability. Scavenging of free radicals and stabilization of macromolecular structure resulting in reduced induction of DNA damage contributes to radioprotection afforded by the ligand. Their ability to inhibit topoisomerases I and II, which play important roles in damage response pathways including DNA repair has been shown to sensitize tumor cells in vitro and in vivo. Due to its mutagenic and clastogenic potentials, damage to vital normal tissues are a matter of concern in deploying the ligand as adjuvant in radiotherapy. Therefore, we investigated the effects of the ligand in Dalton's Lymphoma (DL) bearing Balb/c mice by studying the local tumor control and animal survival, besides damage to normal tissues like bone marrow, kidney and testis. Hoechst 33342 (10 mg/kg b wt) was administered (i.v.) 1 h before focal irradiation (10 Gy) of the tumor (∼ 500 mm 3 ) grown on the hind leg of the mice. Partial response with a growth delay of 16 days (3 x initial volume) was seen following irradiation, while a complete response (cure; tumor-free survival) was observed in 88% mice following the combined treatment (Hoechst 33342+radiation); ligand alone had no significant effect. Although the ligand induced marginal degree of chromosomal aberrations in the bone marrow, it did not enhance aberrations induced by radiation further. In testes, the proportions of diploid, haploid and hypo-haploid cells as well as resting primary spermatocytes (RPS) were not significantly altered by either. In kidney, Hoechst 33342 alone or in combination with radiation did not cause significant damage to the proximal tubules and glomeruli. These observations suggest that radiosensitization of tumor by the DNA ligand Hoechst 33342 may not be associated with enhanced toxicity to bone marrow as well as proximal normal tissues. (author)

Magmatic controls on axial relief and faulting at mid-ocean ridges

Science.gov (United States)

Liu, Zhonglan; Buck, W. Roger

2018-06-01

Previous models do not simultaneously reproduce the observed range of axial relief and fault patterns at plate spreading centers. We suggest that this failure is due to the approximation that magmatic dikes open continuously rather than in discrete events. During short - lived events, dikes open not only in the strong axial lithosphere but also some distance into the underlying weaker asthenosphere. Axial valley relief affects the partitioning of magma between the lithosphere and asthenosphere during diking events. The deeper the valley, the more magma goes into lithospheric dikes in each event and so the greater the average opening rate of those dikes. The long-term rate of lithospheric dike opening controls faulting rate and axial depth. The feedback between axial valley depth D and lithospheric dike opening rate allows us to analytically relate steady-state values of D to lithospheric thickness HL and crustal thickness HC. A two-dimensional model numerical model with a fixed axial lithospheric structure illustrates the analytic model implications for axial faulting. The predictions of this new model are broadly consistent with global and segment-scale trends of axial depth and fault patterns with HL and HC.

Hybrid simulations of current-carrying instabilities in Z-pinch plasmas with sheared axial flow

International Nuclear Information System (INIS)

Sotnikov, Vladimir I.; Makhin, Volodymyr; Bauer, Bruno S.; Hellinger, Petr; Travnicek, Pavel; Fiala, Vladimir; Leboeuf, Jean-Noel

2002-01-01

The development of instabilities in z-pinch plasmas has been studied with three-dimensional (3D) hybrid simulations. Plasma equilibria without and with sheared axial flow have been considered. Results from the linear phase of the hybrid simulations compare well with linear Hall magnetohydrodynamics (MHD) calculations for sausage modes. The hybrid simulations show that sheared axial flow has a stabilizing effect on the development of both sausage and kink modes

Axial tomography in live cell laser microscopy

Science.gov (United States)

Richter, Verena; Bruns, Sarah; Bruns, Thomas; Weber, Petra; Wagner, Michael; Cremer, Christoph; Schneckenburger, Herbert

2017-09-01

Single cell microscopy in a three-dimensional (3-D) environment is reported. Cells are grown in an agarose culture gel, located within microcapillaries and observed from different sides after adaptation of an innovative device for sample rotation. Thus, z-stacks can be recorded by confocal microscopy in different directions and used for illustration in 3-D. This gives additional information, since cells or organelles that appear superimposed in one direction, may be well resolved in another one. The method is tested and validated with single cells expressing a membrane or a mitochondrially associated green fluorescent protein, or cells accumulating fluorescent quantum dots. In addition, axial tomography supports measurements of cellular uptake and distribution of the anticancer drug doxorubicin in the nucleus (2 to 6 h after incubation) or the cytoplasm (24 h). This paper discusses that upon cell rotation an enhanced optical resolution in lateral direction compared to axial direction can be utilized to obtain an improved effective 3-D resolution, which represents an important step toward super-resolution microscopy of living cells.

Molecular statics simulations of buckling and yielding of gold nanowires deformed in axial compression

International Nuclear Information System (INIS)

Jiang, W.; Batra, R.C.

2009-01-01

We use molecular statics simulations with the embedded atom method potential to delineate yielding (material instability) and buckling (structural instability) in gold nanowires deformed axially in compression. It is found that both local (stacking faults) and global instabilities occur when the gold nanowire yields but only global instabilities occur when the nanowire buckles. Furthermore strong surface effects reorient the lattice structure which significantly increases Young's modulus in the axial direction and cause a nanowire of relatively small slenderness ratio (e.g., 14) to buckle. Upon complete unloading of the nanowires, the average axial stress and the total potential energy revert to their values in the reference configuration for the nanowires that buckled but not for the one that yielded.

3D simulations of axially confined heavy ion beams in round and square pipes

International Nuclear Information System (INIS)

Grote, D.P.; Friedman, A.; Haber, I.

1990-01-01

We have been using the 3d PIC code WARP6 to model the behavior of beams in a heavy ion induction accelerator; such linacs are candidates for an ICF driver. Improvements have been added to the code to model an axially confined beam using comoving axial electric fields to simulate the confining ''ears'' applied to the accelerating pulses in a real system. We have also added a facility for modeling a beam in a round pipe, applying a capacity matrix to each axial Fourier mode in turn. These additions are described along with results, such as the effect of pipe shape on the beam quality degradation from quadrupole misalignments. 4 refs., 6 figs., 1 tab

3D simulations of axially confined heavy ion beams in round and square pipes

International Nuclear Information System (INIS)

Grote, D.P.; Friedman, A.; Haber, I.

1991-01-01

We have been using the 3d PIC code WARP6 to model the behavior of beams in a heavy ion induction accelerator; such linacs are candidates for an ICF driver. Improvements have been added to the code to model an axially confined beam using comoving axial electric fields to simulate the confining ''ears'' applied to the accelerating pulses in a real system. We have also added a facility for modeling a beam in a round pipe, applying a capacity matrix to each axial Fourier mode in turn. These additions are described along with results, such as the effect of pipe shape on the beam quality degradation from quadrupole misalignments. 5 refs., 6 figs., 1 tab

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, Chadwick Dean [Univ. of California, Berkeley, CA (United States)

2000-05-01

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 [(Me₃

Notchless is required for axial skeleton formation in mice.

Directory of Open Access Journals (Sweden)

Sarah Beck-Cormier

Full Text Available Maintenance of cell survival is essential for proper embryonic development. In the mouse, Notchless homolog 1 (Drosophila (Nle1 is instrumental for survival of cells of the inner cell mass upon implantation. Here, we analyze the function of Nle1 after implantation using the Meox2(tm1(creSor mouse that expresses the Cre recombinase specifically in the epiblast at E5.5. First, we find that NLE1 function is required in epiblast cells, as Nle1-deficient cells are rapidly eliminated. In this report, we also show that the Meox2(Cre transgene is active in specific tissues during organogenesis. In particular, we detect high Cre expression in the vertebral column, ribs, limbs and tailbud. We took advantage of this dynamic expression profile to analyze the effects of inducing mosaic deletion of Nle1 in the embryo. We show that Nle1 deletion in this context, results in severe developmental anomalies leading to lethality at birth. Mutant embryos display multiple developmental defects in particular during axial skeletal formation. We also provide evidence that axial defects are due to an increase in apoptotic cell death in the somite at E9.5. These data demonstrate an essential role for Nle1 during organogenesis and in particular during axial development.

Notchless is required for axial skeleton formation in mice.

Science.gov (United States)

Beck-Cormier, Sarah; Escande, Marie; Souilhol, Céline; Vandormael-Pournin, Sandrine; Sourice, Sophie; Pilet, Paul; Babinet, Charles; Cohen-Tannoudji, Michel

2014-01-01

Maintenance of cell survival is essential for proper embryonic development. In the mouse, Notchless homolog 1 (Drosophila) (Nle1) is instrumental for survival of cells of the inner cell mass upon implantation. Here, we analyze the function of Nle1 after implantation using the Meox2(tm1(cre)Sor) mouse that expresses the Cre recombinase specifically in the epiblast at E5.5. First, we find that NLE1 function is required in epiblast cells, as Nle1-deficient cells are rapidly eliminated. In this report, we also show that the Meox2(Cre) transgene is active in specific tissues during organogenesis. In particular, we detect high Cre expression in the vertebral column, ribs, limbs and tailbud. We took advantage of this dynamic expression profile to analyze the effects of inducing mosaic deletion of Nle1 in the embryo. We show that Nle1 deletion in this context, results in severe developmental anomalies leading to lethality at birth. Mutant embryos display multiple developmental defects in particular during axial skeletal formation. We also provide evidence that axial defects are due to an increase in apoptotic cell death in the somite at E9.5. These data demonstrate an essential role for Nle1 during organogenesis and in particular during axial development.

Quasi-renormalization of the axial vector model

International Nuclear Information System (INIS)

Schweda, M.

1979-01-01

Using the regulator-free BPHZL renormalization scheme the problem of anomalies in a massive axial vector meson model is reinvestigated. The Adler-Bardeen-Bell-Jackiw anomaly introduces some impressive modifications: the nontrivial self-energy and the counterterm of the longitudinal part of the axial vector field depend on the anomaly via the anomalous Ward identity. The investigations are based on a Fermi-type gauge. (author)

The effect of sheared axial flow on nonlinear Z-pinch dynamics

International Nuclear Information System (INIS)

Kassapakis, N.

2000-01-01

A two dimensional Eulerian fluid code has been used to study three problems related to Z-pinch and laser produced plasmas. a) The nonlinear evolution of a localised m=0 MHD mode neck is studied in order to extract some scaling laws for the size and form of the artificial neck. We examine whether the ubiquitous m=0 instability could be beneficially used to assist in the formation of a transient localised dense plasma. The results obtained were in satisfactory agreement with experiments and other theoretical work where available. b) The development of the m=0 instability on a Z-pinch although beneficial in the previous case, is detrimental from a stability point of view and thus to the utilisation of the device as a fusion reactor by itself. This is because the timescales of the instability development are faster than the confinement time needed for fusion to occur. Sheared axial flow is a proposed mechanism for the non-linear saturation of this particular instability. Indeed the linear growth rate also can be substantially reduced. It is hoped that it can inhibit the growth of the instabilities or at least delay their development sufficiently for fusion to take place. The numerical study of the effect of sheared axial flow on the nonlinear dynamics of the Z-pinch carried out, demonstrates that sheared flow with velocity u z z >4 Alfven speed other modes, of the Kelvin-Helmholtz type, are excited which take over from the fastest growing mode in the static case. c) The expansion of the ablated plasma in laser-solid interactions is an important phenomenon for a plethora of reasons one of which is ICF. The simulations were in direct agreement with previous experimental work regarding the bulk properties of the ablation surface. They also provided justification for some assumptions made during the analysis of the observations and helped to confirm the calibration of the diagnostics timewise. The most striking feature of the experiments, namely the density dip on the

Complete relaxation and conformational exchange matrix (CORCEMA) analysis of intermolecular saturation transfer effects in reversibly forming ligand-receptor complexes.

Science.gov (United States)

Jayalakshmi, V; Krishna, N Rama

2002-03-01

A couple of recent applications of intermolecular NOE (INOE) experiments as applied to biomolecular systems involve the (i) saturation transfer difference NMR (STD-NMR) method and (ii) the intermolecular cross-saturation NMR (ICS-NMR) experiment. STD-NMR is a promising tool for rapid screening of a large library of compounds to identify bioactive ligands binding to a target protein. Additionally, it is also useful in mapping the binding epitopes presented by a bioactive ligand to its target protein. In this latter application, the STD-NMR technique is essentially similar to the ICS-NMR experiment, which is used to map protein-protein or protein-nucleic acid contact surfaces in complexes. In this work, we present a complete relaxation and conformational exchange matrix (CORCEMA) theory (H. N. B. Moseley et al., J. Magn. Reson. B 108, 243-261 (1995)) applicable for these two closely related experiments. As in our previous work, we show that when exchange is fast on the relaxation rate scale, a simplified CORCEMA theory can be formulated using a generalized average relaxation rate matrix. Its range of validity is established by comparing its predictions with those of the exact CORCEMA theory which is valid for all exchange rates. Using some ideal model systems we have analyzed the factors that influence the ligand proton intensity changes when the resonances from some protons on the receptor protein are saturated. The results show that the intensity changes in the ligand signals in an intermolecular NOE experiment are very much dependent upon: (1) the saturation time, (2) the location of the saturated receptor protons with respect to the ligand protons, (3) the conformation of the ligand-receptor interface, (4) the rotational correlation times for the molecular species, (5) the kinetics of the reversibly forming complex, and (6) the ligand/receptor ratio. As an example of a typical application of the STD-NMR experiment we have also simulated the STD effects for a

Odontoid pannus formation in a patient with ankylosing spondylitis causing atlanto-axial instability

Science.gov (United States)

Rajak, Rizwan; Wardle, Phil; Rhys-Dillon, Ceril; Martin, James C

2012-01-01

Ankylosing spondylitis is one of the commonest inflammatory diseases of the axial skeleton and can be complicated by atlanto-axial instability. This serious and likely underestimated complication can be easily overlooked. However, there are clear features which can help alert suspicion to initiate the appropriate investigations with imaging that is very effective at diagnosing and assessing this complication. The authors report an unusual case where odontoid pannus formation, akin to that seen in rheumatoid arthritis, was the underlying cause. PMID:22665557

Crystal structures of a manganese(I and a rhenium(I complex of a bipyridine ligand with a non-coordinating benzoic acid moiety

Directory of Open Access Journals (Sweden)

Sheri Lense

2018-05-01

Full Text Available The structures of two facially coordinated Group VII metal complexes are reported, namely: fac-bromido[2-(2,2′-bipyridin-6-ylbenzoic acid-κ2N,N′]tricarbonylmanganese(I tetrahydrofuran monosolvate, [MnBr(C17H12N2O2(CO3]·C4H8O, I, and fac-[2-(2,2′-bipyridin-6-ylbenzoic acid-κ2N,N′]tricarbonylchloridorhenium(I tetrahydrofuran monosolvate, [ReCl(C17H12N2O2(CO3]·C4H8O, II. In both complexes, the metal ion is coordinated by three carbonyl ligands, a halide ion, and a 2-(2,2′-bipyridin-6-ylbenzoic acid ligand, in a distorted octahedral geometry. In manganese complex I, the tetrahydrofuran (THF solvent molecule could not be refined due to disorder. The benzoic acid fragment is also disordered over two positions, such that the carboxylic acid group is either positioned near to the bromide ligand or to the axial carbonyl ligand. In the crystal of I, the complex molecules are linked by a pair of C—H...Br hydrogen bonds, forming inversion dimers that stack up the a-axis direction. In the rhenium complex II, there is hydrogen bonding between the benzoic acid moiety and a disordered co-crystallized THF molecule. In the crystal, the molecules are linked by C—H...Cl hydrogen bonds, forming layers parallel to (100 separated by layers of THF solvent molecules.

Ligand-dependent exciton dynamics and photovoltaic properties of PbS quantum dot heterojunction solar cells.

Science.gov (United States)

Chang, Jin; Ogomi, Yuhei; Ding, Chao; Zhang, Yao Hong; Toyoda, Taro; Hayase, Shuzi; Katayama, Kenji; Shen, Qing

2017-03-01

The surface chemistry of colloidal quantum dots (QDs) plays an important role in determining the photoelectric properties of QD films and the corresponding quantum dot heterojunction solar cells (QDHSCs). To investigate the effects of the ligand structure on the photovoltaic performance and exciton dynamics of QDHSCs, PbS QDHSCs were fabricated by the solid state ligand exchange method with mercaptoalkanoic acid as the cross-linking ligand. Temperature-dependent photoluminescence and ultrafast transient absorption spectra show that the electronic coupling and charge transfer rate within QD ensembles were monotonically enhanced as the ligand length decreased. However, in practical QDHSCs, the second shortest ligand 3-mercaptopropionic acid (MPA) showed higher power conversion efficiency than the shortest ligand thioglycolic acid (TGA). This could be attributed to the difference in their surface trap states, supported by thermally stimulated current measurements. Moreover, compared with the non-conjugated ligand MPA, the conjugated ligand 4-mercaptobenzoic acid (MBA) introduces less trap states and has a similar charge transfer rate in QD ensembles, but has poor photovoltaic properties. This unexpected result could be contributed by the QD-ligand orbital mixing, leading to the charge transfer from QDs to ligands instead of charge transfer between adjacent QDs. This work highlights the significant effects of ligand structures on the photovoltaic properties and exciton dynamics of QDHSCs, which would shed light on the further development of QD-based photoelectric devices.

Rosetta Ligand docking with flexible XML protocols.

Science.gov (United States)

Lemmon, Gordon; Meiler, Jens

2012-01-01

RosettaLigand is premiere software for predicting how a protein and a small molecule interact. Benchmark studies demonstrate that 70% of the top scoring RosettaLigand predicted interfaces are within 2Å RMSD from the crystal structure [1]. The latest release of Rosetta ligand software includes many new features, such as (1) docking of multiple ligands simultaneously, (2) representing ligands as fragments for greater flexibility, (3) redesign of the interface during docking, and (4) an XML script based interface that gives the user full control of the ligand docking protocol.

Dynamical Binding Modes Determine Agonistic and Antagonistic Ligand Effects in the Prostate-Specific G-Protein Coupled Receptor (PSGR).

Science.gov (United States)

Wolf, Steffen; Jovancevic, Nikolina; Gelis, Lian; Pietsch, Sebastian; Hatt, Hanns; Gerwert, Klaus

2017-11-22

We analysed the ligand-based activation mechanism of the prostate-specific G-protein coupled receptor (PSGR), which is an olfactory receptor that mediates cellular growth in prostate cancer cells. Furthermore, it is an olfactory receptor with a known chemically near identic antagonist/agonist pair, α- and β-ionone. Using a combined theoretical and experimental approach, we propose that this receptor is activated by a ligand-induced rearrangement of a protein-internal hydrogen bond network. Surprisingly, this rearrangement is not induced by interaction of the ligand with the network, but by dynamic van der Waals contacts of the ligand with the involved amino acid side chains, altering their conformations and intraprotein connectivity. Ligand recognition in this GPCR is therefore highly stereo selective, but seemingly lacks any ligand recognition via polar contacts. A putative olfactory receptor-based drug design scheme will have to take this unique mode of protein/ligand action into account.

Influence of Axial Load on Electromechanical Impedance (EMI) of Embedded Piezoceramic Transducers in Steel Fiber Concrete.

Science.gov (United States)

Wang, Zhijie; Chen, Dongdong; Zheng, Liqiong; Huo, Linsheng; Song, Gangbing

2018-06-01

With the advantages of high tensile, bending, and shear strength, steel fiber concrete structures have been widely used in civil engineering. The health monitoring of concrete structures, including steel fiber concrete structures, receives increasing attention, and the Electromechanical Impedance (EMI)-based method is commonly used. Structures are often subject to changing axial load and ignoring the effect of axial forces may introduce error to Structural Health Monitoring (SHM), including the EMI-based method. However, many of the concrete structure monitoring algorithms do not consider the effects of axial loading. To investigate the influence of axial load on the EMI of a steel fiber concrete structure, concrete specimens with different steel fiber content (0, 30, 60, 90, 120) (kg/m³) were casted and the Lead Zirconate Titanate (PZT)-based Smart Aggregate (SA) was used as the EMI sensor. During tests, the step-by-step loading procedure was applied on different steel fiber content specimens, and the electromechanical impedance values were measured. The Normalized root-mean-square deviation Index (NI) was developed to analyze the EMI information and evaluate the test results. The results show that the normalized root-mean-square deviation index increases with the increase of the axial load, which clearly demonstrates the influence of axial load on the EMI values for steel fiber concrete and this influence should be considered during a monitoring or damage detection procedure if the axial load changes. In addition, testing results clearly reveal that the steel fiber content, often at low mass and volume percentage, has no obvious influence on the PZT's EMI values. Furthermore, experiments to test the repeatability of the proposed method were conducted. The repeating test results show that the EMI-based indices are repeatable and there is a great linearity between the NI and the applied loading.

Influence of Axial Load on Electromechanical Impedance (EMI of Embedded Piezoceramic Transducers in Steel Fiber Concrete

Directory of Open Access Journals (Sweden)

Zhijie Wang

2018-06-01

Full Text Available With the advantages of high tensile, bending, and shear strength, steel fiber concrete structures have been widely used in civil engineering. The health monitoring of concrete structures, including steel fiber concrete structures, receives increasing attention, and the Electromechanical Impedance (EMI-based method is commonly used. Structures are often subject to changing axial load and ignoring the effect of axial forces may introduce error to Structural Health Monitoring (SHM, including the EMI-based method. However, many of the concrete structure monitoring algorithms do not consider the effects of axial loading. To investigate the influence of axial load on the EMI of a steel fiber concrete structure, concrete specimens with different steel fiber content (0, 30, 60, 90, 120 (kg/m3 were casted and the Lead Zirconate Titanate (PZT-based Smart Aggregate (SA was used as the EMI sensor. During tests, the step-by-step loading procedure was applied on different steel fiber content specimens, and the electromechanical impedance values were measured. The Normalized root-mean-square deviation Index (NI was developed to analyze the EMI information and evaluate the test results. The results show that the normalized root-mean-square deviation index increases with the increase of the axial load, which clearly demonstrates the influence of axial load on the EMI values for steel fiber concrete and this influence should be considered during a monitoring or damage detection procedure if the axial load changes. In addition, testing results clearly reveal that the steel fiber content, often at low mass and volume percentage, has no obvious influence on the PZT’s EMI values. Furthermore, experiments to test the repeatability of the proposed method were conducted. The repeating test results show that the EMI-based indices are repeatable and there is a great linearity between the NI and the applied loading.

Dechanneling function for relativistic axially channeled electrons

International Nuclear Information System (INIS)

Muralev, V.A.; Telegin, V.I.

1981-01-01

Behaviour of the x(t) dechanneling function depending on the depth is theoretically studied. Theoretical consideration of x(t) for axial channeled relativistic electrons in anisotropic medium results in two-dimensional kinetic equation with mixed derivatives of the parabolic type. The kinetic equation in the approximation of the continuous Lindchard model for relativistic axial channeled electrons is numerically solved. The depth dependence of the x(t) dechanneling function is obtained [ru

Singlet axial constant from QCD sum rules

International Nuclear Information System (INIS)

Belitskij, A.V.; Teryaev, O.V.

1995-01-01

We analyze the singlet axial form factor of the proton for small momentum transferred in the framework of QCD sum rules using the interpolating nucleon current which explicitly accounts for the gluonic degrees of freedom. As the result we come to the quantitative prediction of the singlet axial constant. It is shown that the bilocal power corrections play the most important role in the analysis. 21 refs., 3 figs

Long axial imaging range using conventional swept source lasers in optical coherence tomography via re-circulation loops

Science.gov (United States)

Bradu, Adrian; Jackson, David A.; Podoleanu, Adrian

2018-03-01

Typically, swept source optical coherence tomography (SS-OCT) imaging instruments are capable of a longer axial range than their camera based (CB) counterpart. However, there are still various applications that would take advantage for an extended axial range. In this paper, we propose an interferometer configuration that can be used to extend the axial range of the OCT instruments equipped with conventional swept-source lasers up to a few cm. In this configuration, the two arms of the interferometer are equipped with adjustable optical path length rings. The use of semiconductor optical amplifiers in the two rings allows for compensating optical losses hence, multiple paths depth reflectivity profiles (Ascans) can be combined axially. In this way, extremely long overall axial ranges are possible. The use of the recirculation loops produces an effect equivalent to that of extending the coherence length of the swept source laser. Using this approach, the achievable axial imaging range in SS-OCT can reach values well beyond the limit imposed by the coherence length of the laser, to exceed in principle many centimeters. In the present work, we demonstrate axial ranges exceeding 4 cm using a commercial swept source laser and reaching 6 cm using an "in-house" swept source laser. When used in a conventional set-up alone, both these lasers can provide less than a few mm axial range.

Ligand-receptor Interactions by NMR Spectroscopy

Directory of Open Access Journals (Sweden)

Novak. P.

2008-04-01

Full Text Available Today NMR spectroscopy is a method of choice for elucidation of interactions between biomolecules and the potential ligands. Knowledge on these interactions is an essential prerequisite for the rational drug design. The most important contribution of NMR to drug design a few years ago was the 3D structure determination of proteins. Besides delivering the 3D structures of the free proteins as a raw material for the modeling studies on ligand binding, NMR can directly yield valuable experimental data on the biologically important protein-ligand complexes. In addition to X-ray diffraction, NMR spectroscopy can provide information on the internal protein dynamics ordynamics of intermolecular interactions. Changes in NMR parameters allow us to detect ("SAR by NMR" and quantitatively determine binding affinities (titration, diffusion NMR experiments, etc. of potential ligands. Also, it is possible to determine the binding site and conformations of ligands, receptors and receptor-ligand complexes with the help of NMR methods such as tr-NOESY. Epitopes or functional groups responsible for binding of ligands to the receptor can be identified by employing STD or WaterLOGSY experiments. In this review are described some of the most frequent NMR methods for the characterization of the interactions between biomolecules and ligands, together with their advantages and disadvantages.

Axial Turbine Aerodynamic Design of Small Heavy-Duty Gas Turbines

International Nuclear Information System (INIS)

Kim, Joung Seok; Lee, Wu Sang; Ryu, Je Wook

2013-01-01

This study describes the aerodynamic design procedure for the axial turbines of a small heavy-duty gas turbine engine being developed by Docosan Heavy Industries. The design procedure mainly consists of three parts: namely, flow path design, airfoil design, and 3a performance calculation. To design the optimized flow path, through flow calculations as well as the loss estimation are widely used to evaluate the effect of geometric variables, for example, shape of meridional plane, mean radius, blades axial gap, and had angle. During the airfoil design procedure, the optimum number of blades is calculated by empirical correlations based on the in/outlet flow angles, and then 2a airfoil planar sections are designed carefully, followed by 2a B2 NS calculations. The designed planar sections are stacked along the span wise direction, leading to a 3a surfaced airfoil shape. To consider the 3a effect on turbine performance, 3a multistage Euler calculation, single row, and multistage NS calculations are performed

Distinct roles of beta1 metal ion-dependent adhesion site (MIDAS), adjacent to MIDAS (ADMIDAS), and ligand-associated metal-binding site (LIMBS) cation-binding sites in ligand recognition by integrin alpha2beta1.

Science.gov (United States)

Valdramidou, Dimitra; Humphries, Martin J; Mould, A Paul

2008-11-21

Integrin-ligand interactions are regulated in a complex manner by divalent cations, and previous studies have identified ligand-competent, stimulatory, and inhibitory cation-binding sites. In collagen-binding integrins, such as alpha2beta1, ligand recognition takes place exclusively at the alpha subunit I domain. However, activation of the alphaI domain depends on its interaction with a structurally similar domain in the beta subunit known as the I-like or betaI domain. The top face of the betaI domain contains three cation-binding sites: the metal-ion dependent adhesion site (MIDAS), the ADMIDAS (adjacent to MIDAS), and LIMBS (ligand-associated metal-binding site). The role of these sites in controlling ligand binding to the alphaI domain has yet to be elucidated. Mutation of the MIDAS or LIMBS completely blocked collagen binding to alpha2beta1; in contrast mutation of the ADMIDAS reduced ligand recognition but this effect could be overcome by the activating monoclonal antibody TS2/16. Hence, the MIDAS and LIMBS appear to be essential for the interaction between alphaI and betaI, whereas occupancy of the ADMIDAS has an allosteric effect on the conformation of betaI. An activating mutation in the alpha2 I domain partially restored ligand binding to the MIDAS and LIMBS mutants. Analysis of the effects of Ca(2+), Mg(2+), and Mn(2+) on ligand binding to these mutants showed that the MIDAS is a ligand-competent site through which Mn(2+) stimulates ligand binding, whereas the LIMBS is a stimulatory Ca(2+)-binding site, occupancy of which increases the affinity of Mg(2+) for the MIDAS.

Axial clamp for nuclear reactor head penetration conoseal joints

International Nuclear Information System (INIS)

Hackley, T.A.

1986-01-01

A method for forming a sealed coupling between two bodies each body presenting an abutment surface, the bodies being arranged so that their respective abutment surfaces are axially adjacent one another and define a space therebetween in which a deformable gasket is disposed. An axial external force is applied to the bodies for compressing the abutment surfaces together against the gasket to form a seal between the bodies and the bodies are immobilized relative to one another while the external force is being applied to the bodies so that sufficient compression will be maintained by the abutment surfaces to preserve the integrity of the seal when the external axial force is withdrawn. The external axial force is then withdrawn, leaving the two bodies coupled together via the seal. (author)

Unusual dimeric tetrahydroxanthone derivatives from Aspergillus lentulus and the determination of their axial chiralities

Science.gov (United States)

Li, Tian-Xiao; Yang, Ming-Hua; Wang, Ying; Wang, Xiao-Bing; Luo, Jun; Luo, Jian-Guang; Kong, Ling-Yi

2016-12-01

The research on secondary metabolites of Aspergillus lentulus afforded eight unusual heterodimeric tetrahydroxanthone derivatives, lentulins A-H (2-9), along with the known compound neosartorin (1). Compounds 1-6 exhibited potent antimicrobial activities especially against methicillin-resistant Staphylococci. Their absolute configurations, particularly the axial chiralities, were unambiguously demonstrated by a combination of electronic circular dichroism (ECD), Rh2(OCOCF3)4-induced ECD experiments, modified Mosher methods, and chemical conversions. Interestingly, compounds 1-4 were the first samples of atropisomers within the dimeric tetrahydroxanthone class. Further investigation of the relationships between their axial chiralities and ECD Cotton effects led to the proposal of a specific CD Exciton Chirality rule to determine the axial chiralities in dimeric tetrahydroxanthones and their derivatives.

The role of ligands in the optical and electronic spectra of CdSe nanoclusters

Energy Technology Data Exchange (ETDEWEB)

Kilina, Svletana [Los Alamos National Laboratory; Sergei, Ivanov A [Los Alamos National Laboratory; Victor, Klimov I [Los Alamos National Laboratory; Sergei, Tretiak [Los Alamos National Laboratory

2008-01-01

We investigate the impact of ligands on morphology, electronic structure, and optical response of the Cd33Se33 cluster, which already overlapps in size with the smallest synthesized CdSe quantum dots (QDs). Our Density Functional Theory (DFT) calculations demonstrate significant surface reorganization both for the bare cluster and for the cluster capped by amine and phosphine oxide ligand models. We observe strong surface-ligand interactions leading to substantial charge redistribution and polarization effects on the surface. This effect results in the appearance of hybridized states, where the electronic density is spread over the cluster and the ligands. Neither the ligand's nor hybridized molecular orbitals appear as trap states inside or near the band gap of the QD. Instead, being optically dark, dense hybridized states from the edges of the valence and the conduction bands could open new relaxation channels for high energy photoexcitations. Comparing quantum dots passivated by different ligands, we found that hybridized states are denser in at the edge of the conduction band of the cluster ligated with phosphine oxide molecules than that with primary amines. Such a different manifestation of ligand binding may potentially lead to the faster electron relaxation in dots passivated by phosphine oxide than by amine ligands, which is in agreement with experimental data.

Axial Dispersion during Hanford Saltcake Washing

International Nuclear Information System (INIS)

Josephson, Gary B.; Geeting, John GH; Lessor, Delbert L.; Barton, William B.

2006-01-01

Clean up of Hanford salt cake wastes begins with dissolution retrieval of the sodium rich salts that make up the dominant majority of mass in the tanks. Water moving through the porous salt cake dissolves the soluble components and also displaces the soluble radionuclides (e.g. 137Cs and 99TcO4- ). The separation that occurs from this displacement, known as Selective dissolution, is an important component in Hanford?s pretreatment of low activity wastes for subsequent Supplemental treatment. This paper describes lab scale testing conducted to evaluate Selective dissolution of cesium from non-radioactive Hanford tank 241-S-112 salt cake simulant containing the primary chemicals found the actual tank. An modified axial dispersion model with increasing axial dispersion was developed to predict cesium removal. The model recognizes that water dissolves the salt cake during washing, which causes an increase in the axial dispersion during the wash. This model was subsequently compared with on-line cesium measurements from the retrieval of tank 241-S-112. The model had remarkably good agreement with both the lab scale and full scale data

A Ferrocene-Based Catecholamide Ligand: the Consequences of Ligand Swivel for Directed Supramolecular Self-Assembly

Energy Technology Data Exchange (ETDEWEB)

Mugridge, Jeffrey; Fiedler, Dorothea; Raymond, Kenneth

2010-02-04

A ferrocene-based biscatecholamide ligand was prepared and investigated for the formation of metal-ligand supramolecular assemblies with different metals. Reaction with Ge(IV) resulted in the formation of a variety of Ge{sub n}L{sub m} coordination complexes, including [Ge{sub 2}L{sub 3}]{sup 4-} and [Ge{sub 2}L{sub 2}({mu}-OMe){sub 2}]{sup 2-}. The ligand's ability to swivel about the ferrocenyl linker and adopt different conformations accounts for formation of many different Ge{sub n}L{sub m} species. This study demonstrates why conformational ligand rigidity is essential in the rational design and directed self-assembly of supramolecular complexes.

Isotensor Axial Polarizability and Lattice QCD Input for Nuclear Double- \beta Decay Phenomenology

Energy Technology Data Exchange (ETDEWEB)

Shanahan, Phiala E.; Tiburzi, Brian C.; Wagman, Michael L.; Winter, Frank; Chang, Emmanuel; Davoudi, Zohreh; Detmold, William; Orginos, Kostas; Savage, Martin J.

2017-08-01

The potential importance of short-distance nuclear effects in double-$\\beta$ decay is assessed using a lattice QCD calculation of the $nn\\rightarrow pp$ transition and effective field theory methods. At the unphysical quark masses used in the numerical computation, these effects, encoded in the isotensor axial polarisability, are found to be of similar magnitude to the nuclear modification of the single axial current, which phenomenologically is the quenching of the axial charge used in nuclear many-body calculations. This finding suggests that nuclear models for neutrinoful and neutrinoless double-$\\beta$ decays should incorporate this previously neglected contribution if they are to provide reliable guidance for next-generation neutrinoless double-$\\beta$ decay searches. The prospects of constraining the isotensor axial polarisabilities of nuclei using lattice QCD input into nuclear many-body calculations are discussed.

How does tunneling contribute to counterintuitive H-abstraction reactivity of nonheme Fe(IV)O oxidants with alkanes?

Science.gov (United States)

Mandal, Debasish; Ramanan, Rajeev; Usharani, Dandamudi; Janardanan, Deepa; Wang, Binju; Shaik, Sason

2015-01-21

This article addresses the intriguing hydrogen-abstraction (H-abstraction) and oxygen-transfer (O-transfer) reactivity of a series of nonheme [Fe(IV)(O)(TMC)(Lax)](z+) complexes, with a tetramethyl cyclam ligand and a variable axial ligand (Lax), toward three substrates: 1,4-cyclohexadiene, 9,10-dihydroanthracene, and triphenyl phosphine. Experimentally, O-transfer-reactivity follows the relative electrophilicity of the complexes, whereas the corresponding H-abstraction-reactivity generally increases as the axial ligand becomes a better electron donor, hence exhibiting an antielectrophilic trend. Our theoretical results show that the antielectrophilic trend in H-abstraction is affected by tunneling contributions. Room-temperature tunneling increases with increase of the electron donation power of the axial-ligand, and this reverses the natural electrophilic trend, as revealed through calculations without tunneling, and leads to the observed antielectrophilic trend. By contrast, O-transfer-reactivity, not being subject to tunneling, retains an electrophilic-dependent reactivity trend, as revealed experimentally and computationally. Tunneling-corrected kinetic-isotope effect (KIE) calculations matched the experimental KIE values only if all of the H-abstraction reactions proceeded on the quintet state (S = 2) surface. As such, the present results corroborate the initially predicted two-state reactivity (TSR) scenario for these reactions. The increase of tunneling with the electron-releasing power of the axial ligand, and the reversal of the "natural" reactivity pattern, support the "tunneling control" hypothesis (Schreiner et al., ref 19). Should these predictions be corroborated, the entire field of C-H bond activation in bioinorganic chemistry would lay open to reinvestigation.

Axial contraction in etched optical fiber due to internal stress reduction.

Science.gov (United States)

Lim, Kok-Sing; Yang, Hang-Zhou; Chong, Wu-Yi; Cheong, Yew-Ken; Lim, Chin-Hong; Ali, Norfizah M; Ahmad, Harith

2013-02-11

When an optical fiber is dipped in an etching solution, the internal stress profile in the fiber varies with the fiber diameter. We observed a physical contraction as much as 0.2% in the fiber axial dimension when the fiber was reduced from its original diameter to ~6 µm through analysis using high resolution microscope images of the grating period of an etched FBG at different fiber diameters. This axial contraction is related to the varying axial stress profile in the fiber when the fiber diameter is reduced. On top of that, the refractive index of fiber core increases with reducing fiber diameter due to stress-optic effect. The calculated index increment is as much as 1.8 × 10(-3) at the center of fiber core after the diameter is reduced down to ~6 µm. In comparison with the conventional model that assumes constant grating period and neglects the variation in stress-induced index change in fiber core, our proposed model indicates a discrepancy as much as 3nm in Bragg wavelength at a fiber diameter of ~6 µm.

Macrocyclic G-quadruplex ligands

DEFF Research Database (Denmark)

Nielsen, M C; Ulven, Trond

2010-01-01

are macrocyclic structures which have been modeled after the natural product telomestatin or from porphyrin-based ligands discovered in the late 1990s. These two structural classes of G-quadruplex ligands are reviewed here with special attention to selectivity and structure-activity relationships, and with focus...

Si-coated single-walled carbon nanotubes under axial loads: An atomistic simulation study

International Nuclear Information System (INIS)

Song Haiyang; Zha Xinwei

2007-01-01

The mechanical properties of the Si-coated imperfect (5, 5) single-walled carbon nanotube (SWCNT), the imperfect (5, 5) SWCNT and several perfect armchair SWCNTs under axial loads were investigated using molecular dynamics simulation. The interactions between atoms were modeled using the empirical Tersoff potential and the Tersoff-Brenner potential coupled with the Lennard-Jones potential. We get Young's modulus of the defective (5, 5) nanotube with and without the Si coating under axial tension 1107.92 and 1076.02 GPa, respectively. The results also show that the structure failure of the Si-coated imperfect (5, 5) SWCNT under axial compression occurs at a slightly higher strain than for the perfect (5, 5) SWCNT. Therefore, we can confirm the protective effect of Si as a coating material for defective SWCNTs. We also obtain the critical buckling strains of perfect SWCNTs

Conformational diversity of flexible ligand in metal-organic frameworks controlled by size-matching mixed ligands

International Nuclear Information System (INIS)

Hua, Xiu-Ni; Qin, Lan; Yan, Xiao-Zhi; Yu, Lei; Xie, Yi-Xin; Han, Lei

2015-01-01

Hydrothermal reactions of N-auxiliary flexible exo-bidentate ligand 1,3-bis(4-pyridyl)propane (bpp) and carboxylates ligands naphthalene-2,6-dicarboxylic acid (2,6-H_2ndc) or 4,4′-(hydroxymethylene)dibenzoic acid (H_2hmdb), in the presence of cadmium(II) salts have given rise to two novel metal-organic frameworks based on flexible ligands (FL-MOFs), namely, [Cd_2(2,6-ndc)_2(bpp)(DMF)]·2DMF (1) and [Cd_3(hmdb)_3(bpp)]·2DMF·2EtOH (2) (DMF=N,N-Dimethylformamide). Single-crystal X-ray diffraction analyses revealed that compound 1 exhibits a three-dimensional self-penetrating 6-connected framework based on dinuclear cluster second building unit. Compound 2 displays an infinite three-dimensional ‘Lucky Clover’ shape (2,10)-connected network based on the trinuclear cluster and V-shaped organic linkers. The flexible bpp ligand displays different conformations in 1 and 2, which are successfully controlled by size-matching mixed ligands during the self-assembly process. - Graphical abstract: Compound 1 exhibits a 3D self-penetrating 6-connected framework based on dinuclear cluster, and 2 displays an infinite 3D ‘Lucky Clover’ shape (2,10)-connected network based on the trinuclear cluster. The flexible 1,3-bis(4-pyridyl)propane ligand displays different conformations in 1 and 2, which successfully controlled by size-matching mixed ligands during the self-assembly process.

Conformational diversity of flexible ligand in metal-organic frameworks controlled by size-matching mixed ligands

Energy Technology Data Exchange (ETDEWEB)

Hua, Xiu-Ni; Qin, Lan; Yan, Xiao-Zhi; Yu, Lei; Xie, Yi-Xin; Han, Lei, E-mail: hanlei@nbu.edu.cn

2015-12-15

Hydrothermal reactions of N-auxiliary flexible exo-bidentate ligand 1,3-bis(4-pyridyl)propane (bpp) and carboxylates ligands naphthalene-2,6-dicarboxylic acid (2,6-H{sub 2}ndc) or 4,4′-(hydroxymethylene)dibenzoic acid (H{sub 2}hmdb), in the presence of cadmium(II) salts have given rise to two novel metal-organic frameworks based on flexible ligands (FL-MOFs), namely, [Cd{sub 2}(2,6-ndc){sub 2}(bpp)(DMF)]·2DMF (1) and [Cd{sub 3}(hmdb){sub 3}(bpp)]·2DMF·2EtOH (2) (DMF=N,N-Dimethylformamide). Single-crystal X-ray diffraction analyses revealed that compound 1 exhibits a three-dimensional self-penetrating 6-connected framework based on dinuclear cluster second building unit. Compound 2 displays an infinite three-dimensional ‘Lucky Clover’ shape (2,10)-connected network based on the trinuclear cluster and V-shaped organic linkers. The flexible bpp ligand displays different conformations in 1 and 2, which are successfully controlled by size-matching mixed ligands during the self-assembly process. - Graphical abstract: Compound 1 exhibits a 3D self-penetrating 6-connected framework based on dinuclear cluster, and 2 displays an infinite 3D ‘Lucky Clover’ shape (2,10)-connected network based on the trinuclear cluster. The flexible 1,3-bis(4-pyridyl)propane ligand displays different conformations in 1 and 2, which successfully controlled by size-matching mixed ligands during the self-assembly process.

The role of the axial heat fluxes in the thermal fatigue assessment of piping

Energy Technology Data Exchange (ETDEWEB)

Costa Garrido, Oriol, E-mail: Oriol.Costa@ijs.si [Jožef Stefan Institute, Reactor Engineering Division, Jamova Cesta 39, SI-1000 Ljubljana (Slovenia); Cizelj, Leon; Shawish, Samir El [Jožef Stefan Institute, Reactor Engineering Division, Jamova Cesta 39, SI-1000 Ljubljana (Slovenia)

2013-08-15

Highlights: ► Existence of axial heat flux in the fluid near the surface influences the inner wall temperature fluctuations. ► In addition to the axial heat flux, the effect of the temperature fluctuations frequency is also investigated. ► Inner wall thermocouple readings are more attenuated but slightly less delayed when considering the axial heat flux. ► Fluid-surface heat transfer coefficient effect on surface temperature amplitudes and phase delay is considered in a sensitivity analysis. -- Abstract: Thermal fatigue is a structural damage of materials induced by the cyclic thermal loads that are frequently generated by the changes of fluid temperature inside of pipes. Among the thermal fatigue assessment methods we find the one-dimensional (1D) approach. Thermal, mechanical and fatigue analyses are performed for the pipe wall assuming that the distribution of temperatures only varies along the wall thickness. On the other hand, pipe regions with higher stress oscillations are those where the fluid temperature changes spatially, meaning cold or hot spots near the pipe surface, and with low frequencies. Spatial fluid temperature differences generate heat fluxes within the pipe wall which can’t be reproduced with 1D methods. For this reason, the present work focuses on understanding the wall temperature distributions for different values of heat fluxes and frequencies of fluid temperature. Due to the implication in wall temperature measurements, the heat fluxes and frequencies effects on temperature readings of wall thermocouples are also investigated. In this paper, the influence of axial heat flux in a pipe wall is studied. The temperature distribution within the pipe wall is analyzed considering a fluid temperature signal in the proximity of the pipe surface with axial temperature dependence. The effect of the temperature fluctuations frequency is also investigated. The two-dimensional finite difference equations for the transient temperature of a

The role of the axial heat fluxes in the thermal fatigue assessment of piping

International Nuclear Information System (INIS)

Costa Garrido, Oriol; Cizelj, Leon; Shawish, Samir El

2013-01-01

Highlights: ► Existence of axial heat flux in the fluid near the surface influences the inner wall temperature fluctuations. ► In addition to the axial heat flux, the effect of the temperature fluctuations frequency is also investigated. ► Inner wall thermocouple readings are more attenuated but slightly less delayed when considering the axial heat flux. ► Fluid-surface heat transfer coefficient effect on surface temperature amplitudes and phase delay is considered in a sensitivity analysis. -- Abstract: Thermal fatigue is a structural damage of materials induced by the cyclic thermal loads that are frequently generated by the changes of fluid temperature inside of pipes. Among the thermal fatigue assessment methods we find the one-dimensional (1D) approach. Thermal, mechanical and fatigue analyses are performed for the pipe wall assuming that the distribution of temperatures only varies along the wall thickness. On the other hand, pipe regions with higher stress oscillations are those where the fluid temperature changes spatially, meaning cold or hot spots near the pipe surface, and with low frequencies. Spatial fluid temperature differences generate heat fluxes within the pipe wall which can’t be reproduced with 1D methods. For this reason, the present work focuses on understanding the wall temperature distributions for different values of heat fluxes and frequencies of fluid temperature. Due to the implication in wall temperature measurements, the heat fluxes and frequencies effects on temperature readings of wall thermocouples are also investigated. In this paper, the influence of axial heat flux in a pipe wall is studied. The temperature distribution within the pipe wall is analyzed considering a fluid temperature signal in the proximity of the pipe surface with axial temperature dependence. The effect of the temperature fluctuations frequency is also investigated. The two-dimensional finite difference equations for the transient temperature of a

GaAs nanowire array solar cells with axial p-i-n junctions.

Science.gov (United States)

Yao, Maoqing; Huang, Ningfeng; Cong, Sen; Chi, Chun-Yung; Seyedi, M Ashkan; Lin, Yen-Ting; Cao, Yu; Povinelli, Michelle L; Dapkus, P Daniel; Zhou, Chongwu

2014-06-11

Because of unique structural, optical, and electrical properties, solar cells based on semiconductor nanowires are a rapidly evolving scientific enterprise. Various approaches employing III-V nanowires have emerged, among which GaAs, especially, is under intense research and development. Most reported GaAs nanowire solar cells form p-n junctions in the radial direction; however, nanowires using axial junction may enable the attainment of high open circuit voltage (Voc) and integration into multijunction solar cells. Here, we report GaAs nanowire solar cells with axial p-i-n junctions that achieve 7.58% efficiency. Simulations show that axial junctions are more tolerant to doping variation than radial junctions and lead to higher Voc under certain conditions. We further study the effect of wire diameter and junction depth using electrical characterization and cathodoluminescence. The results show that large diameter and shallow junctions are essential for a high extraction efficiency. Our approach opens up great opportunity for future low-cost, high-efficiency photovoltaics.

[Myopia: frequency of lattice degeneration and axial length].

Science.gov (United States)

Martín Sánchez, M D; Roldán Pallarés, M

2001-05-01

To evaluate the relationship between lattice retinal degeneration and axial length of the eye in different grades of myopia. A sample of 200 eyes from 124 myopic patients was collected by chance. The average age was 34.8 years (20-50 years) and the myopia was between 0.5 and 20 diopters (D). The eyes were grouped according to the degree of refraction defect, the mean axial length of each group (Scan A) and the frequency of lattice retinal degeneration and the relationship between these variables was studied. The possible influence of age on our results was also considered. For the statistical analysis, the SAS 6.07 program with the variance analysis for quantitative variables, and chi(2) test for qualitative variables with a 5% significance were used. A multivariable linear regression model was also adjusted. The highest frequency of lattice retinal degeneration occurred in those myopia patients having more than 15 D, and also in the group of myopia patients between 3 and 6 D, but this did not show statistical significance when compared with the other myopic groups. If the axial length is assessed, a greater frequency of lattice retinal degeneration is also found when the axial length is 25-27 mm and 29-30 mm, which correspond, respectively, to myopias between 3-10 D and more than 15 D. When the multivariable linear regression model was adjusted, the axial length showed the existence of lattice retinal degeneration (beta 0.41 mm; p=0.08) adjusted by the number of diopters (beta 0.38 mm; plattice retinal degeneration was found for myopias with axial eye length between 29-30 mm (more than 15 D), and 25-27 mm (between 3-10 D).

Strong ligand field effects of blue phosphorescent mono-cyclometalated iridium(III) complexes

International Nuclear Information System (INIS)

Ham, Ho Wan; Jung, Kyung Yoon; Kim, Young Sik

2010-01-01

A series of mono-cyclometalated blue phosphorescent iridium(III) complexes with two phosphines trans to each other and two cis-ancillary ligands, such as Ir(F 2 Meppy)(PPhMe 2 ) 2 (H)(Cl), [Ir(F 2 Meppy)(PPhMe 2 ) 2 (H)(NCMe)] + and Ir(F 2 Meppy)(PPhMe 2 ) 2 -(H)(CN), [F 2 Meppy = 2-(2',4'-difluorophenyl)-4-methyl-pyridine] were synthesized and studied to tune the phosphorescence wavelength to the deep blue region and to enhance the luminescence efficiencies. We investigate the electron-withdrawing capabilities of ancillary ligands using the DFT and TD-DFT calculations on the ground and excited states of the three complexes to gain insight into the factors responsible for the emission color change and the different luminescence efficiency. Reducing the molecular weight of phosphine ligand with PPhMe 2 leads to a strategy of the efficient deep blue organic light-emitting devices (OLED) by thermal processing instead of the solution processing. The electron-withdrawing difluoro group substituted on the phenyl ring and the cyano strong field ancillary ligand in the trans position to the carbon atom of phenyl ring increased HOMO-LUMO gap and achieved the hypsochromic shift in emission color. As a result, the maximum emission spectra of Ir(F 2 Meppy)(PPhMe 2 ) 2 (H)(Cl), [Ir(F 2 Meppy)(PPhMe 2 ) 2 (H)-(NCMe)] + and Ir(F 2 Meppy)(PPh-Me 2 ) 2 (H)(CN) were in the ranges of 446, 440, 439 nm, respectively.

Axial clamp for nuclear reactor head penetration conoseal joints

International Nuclear Information System (INIS)

Hackley, T.A.

1987-01-01

A method is described for forming a sealed coupling between two bodies, each body presenting an annular abutment surface. The respective bodies are arranged so that their respective annular abutment surfaces are axially adjacent one another, defining a space therebetween, wherein a deformable gasket is disposed within the space. The method comprises: providing one of the bodies with an annular projection; providing the other body with threads for receiving an annular locknut which can be tightened to bear against the annular projection of the one body; applying an external axial forced to the bodies for compressing the abutment surfaces together against the gasket to form a seal between the bodies; immobilizing the bodies relative to one another while the external force is being applied to the bodies by hand-tightening an annular locknut via the threads of the other body until the locknut abuts the annular projection of the one body, substantially preventing relative axial movement between the bodies when the external axial force is withdrawn; and withdrawing the external axial force applied to the bodies, leaving the two bodies coupled together via the seal

A General Ligand Design for Gold Catalysis allowing Ligand-Directed Anti Nucleophilic Attack of Alkynes

Science.gov (United States)

Wang, Yanzhao; Wang, Zhixun; Li, Yuxue; Wu, Gongde; Cao, Zheng; Zhang, Liming

2014-01-01

Most homogenous gold catalyses demand ≥0.5 mol % catalyst loading. Due to the high cost of gold, these reactions are unlikely to be applicable in medium or large scale applications. Here we disclose a novel ligand design based on the privileged biphenyl-2-phosphine framework that offers a potentially general approach to dramatically lowering catalyst loading. In this design, an amide group at the 3’ position of the ligand framework directs and promotes nucleophilic attack at the ligand gold complex-activated alkyne, which is unprecedented in homogeneous gold catalysis considering the spatial challenge of using ligand to reach antiapproaching nucleophile in a linear P-Au-alkyne centroid structure. With such a ligand, the gold(I) complex becomes highly efficient in catalyzing acid addition to alkynes, with a turnover number up to 99,000. Density functional theory calculations support the role of the amide moiety in directing the attack of carboxylic acid via hydrogen bonding. PMID:24704803

Three-dimensional magnetotelluric axial anisotropic forward modeling and inversion

Science.gov (United States)

Cao, Hui; Wang, Kunpeng; Wang, Tao; Hua, Boguang

2018-06-01

Magnetotelluric (MT) data has been widely used to image underground electrical structural. However, when the significant axial resistivity anisotropy presents, how this influences three-dimensional MT data has not been resolved clearly yet. We here propose a scheme for three-dimensional modeling of MT data in presence of axial anisotropic resistivity, where the electromagnetic fields are decomposed into primary and secondary components. A 3D staggered-grid finite difference method is then used to resolve the resulting 3D governing equations. Numerical tests have completed to validate the correctness and accuracy of the present algorithm. A limited-memory Broyden-Fletcher-Goldfarb-Shanno method is then utilized to realize the 3D MT axial anisotropic inversion. The testing results show that, compared to the results of isotropic resistivity inversion, taking account the axial anisotropy can much improve the inverted results.

Ball Screw Actuator Including an Axial Soft Stop

Science.gov (United States)

Wingett, Paul T. (Inventor); Forrest, Steven Talbert (Inventor); Abel, Steve (Inventor); Woessner, George (Inventor); Hanlon, Casey (Inventor)

2016-01-01

An actuator includes an actuator housing, a ball screw, and an axial soft stop assembly. The ball screw extends through the actuator housing and has a first end and a second end. The ball screw is coupled to receive a drive force and is configured, upon receipt of the drive force, to selectively move in a retract direction and an extend direction. The axial soft stop assembly is disposed within the actuator housing. The axial soft stop assembly is configured to be selectively engaged by the ball screw and, upon being engaged thereby, to translate, with compliance, a predetermined distance in the extend direction, and to prevent further movement of the ball screw upon translating the predetermined distance.

Axial Vircator for Electronic Warfare Applications

Directory of Open Access Journals (Sweden)

L. Drazan

2009-12-01

Full Text Available 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 by magneto-cumulative generator and in weapons for defense of objects (WDO, it is powered by Marx generator. The possible applications of a vircator in the DEWM area are discussed.

Generalized dynamic model and control of ambiguous mono axial vehicle robot

Directory of Open Access Journals (Sweden)

Frantisek Duchon

2016-09-01

Full Text Available This article deals with the novel concept of ambiguous mono axial vehicle robot. Such robot is a combination of Segway and dicycle, which utilizes the advantages of each chassis. The advantage of dicycle is lower energy consumption during the movement and the higher safety of carried payload. The movable platform inside the ambiguous mono axial vehicle allows using the various sensors or devices. This will change the ambiguous mono axial vehicle to the Segway type robot. Both these modes are necessary to control in the stable mode to ensure the safety of the ambiguous mono axial vehicle’s movement. The main contents of the article contain description of generalized dynamic model of ambiguous mono axial vehicle and related control of ambiguous mono axial vehicle. The proposal is unique in that the same controller is used for both modes. Several simulations verify proposed control schemes and identified parameters. Moreover, the dicycle type of platform has never been used in robotics and that is another novelty.

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

Measurement for cobalt target activity and its axial distribution

International Nuclear Information System (INIS)

Li Xingyuan; Chen Zigen.

1985-01-01

Cobalt target activity and its axial distribution are measured in process of producing radioactive isotopes 60 Co by irradiation in HFETR. Cobalt target activity is obtained with measured data at 3.60 m and 4.60 m, relative axial distribution of cobalt target activity is obtained with one at 30 cm, and axial distribution of cobalt target activity(or specific activity) is obtained with both of data. The difference between this specific activity and measured result for 60 Co teletherapy sources in the end is less than +- 5%

The spin of the proton and the axial anomaly

International Nuclear Information System (INIS)

Hatsuda, T.; Zahed, I.

1989-01-01

We show that a consistent treatment of the abelian axial anomaly in a two-phase model of the proton yields a flavor singlet axial current that is saturated by the anomaly at Q 2 =0 in the chiral limit. This result suggests that at Q 2 =0 the matrix element of the flavor singlet axial current in a polarized proton state is small while the proton spin is still one-half. Modulo the QCD evolution equation, this result is in fair agreement with the recent EMC data. (orig.)

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 (PPortland cement 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.

Axial to transverse energy mixing dynamics in octupole-based magnetostatic antihydrogen traps

Science.gov (United States)

Zhong, M.; Fajans, J.; Zukor, A. F.

2018-05-01

The nature of the trajectories of antihydrogen atoms confined in an octupole minimum-B trap is of great importance for upcoming spectroscopy, cooling, and gravity experiments. Of particular interest is the mixing time between the axial and transverse energies for the antiatoms. Here, using computer simulations, we establish that almost all trajectories are chaotic, and then quantify the characteristic mixing time between the axial and transverse energies. We find that there are two classes of trajectories: for trajectories whose axial energy is higher than about 20% of the total energy, the axial energy substantially mixes within about 10 s, whereas for trajectories whose axial energy is lower than about 10% of the total energy, the axial energy remains nearly constant for 1000 s or longer.

Test Setup for Axially Loaded Piles in Sand

DEFF Research Database (Denmark)

Thomassen, Kristina

The test setup for testing axially static and cyclic loaded piles in sand is described in the following. The purpose for the tests is to examine the tensile capacity of axially loaded piles in dense fully saturated sand. The pile dimensions are chosen to resemble full scale dimension of piles used...... in offshore pile foundations today....

Long-term evaluation of orbital dynamics in the Sun-planet system considering axial-tilt

Science.gov (United States)

Bakhtiari, Majid; Daneshjou, Kamran

2018-05-01

In this paper, the axial-tilt (obliquity) effect of planets on the motion of planets’ orbiter in prolonged space missions has been investigated in the presence of the Sun gravity. The proposed model is based on non-simplified perturbed dynamic equations of planetary orbiter motion. From a new point of view, in this work, the dynamic equations regarding a disturbing body in elliptic inclined three-dimensional orbit are derived. The accuracy of this non-simplified method is validated with dual-averaged method employed on a generalized Earth-Moon system. It is shown that the neglected short-time oscillations in dual-averaged technique can accumulate and propel to remarkable errors in the prolonged evolution. After validation, the effects of the planet’s axial-tilt on eccentricity, inclination and right ascension of the ascending node of the orbiter are investigated. Moreover, a generalized model is provided to study the effects of third-body inclination and eccentricity on orbit characteristics. It is shown that the planet’s axial-tilt is the key to facilitating some significant changes in orbital elements in long-term mission and short-time oscillations must be considered in accurate prolonged evaluation.

Piezoresistive effect of the carbon nanotube yarn embedded axially into the 3D braided composite

Science.gov (United States)

Ma, Xin; Cao, Xiaona

2018-06-01

A new method for monitoring 3D braided composite structure health in real time by embedding the carbon nanotube yarn, based on its piezoresistivity, in the composite axially has been designed. The experimental system for piezoresistive effect detection of the carbon nanotube yarn in the 3D braided composite was built, and the sensing characteristics has been analyzed for further research. Compared with other structural health monitoring methods, the monitoring technique with carbon nanotubes yarns is more suitable for internal damage detection immediately, in addition the strength of the composite can be increased by embedding carbon nanotubes yarns. This method can also be used for strain sensing, the development of intelligent materials and structure systems.

Melt Motion Due to Peltier Marking During Bridgman Crystal Growth with an Axial Magnetic Field

Science.gov (United States)

Sellers, C. C.; Walker, John S.; Szofran, Frank R.; Motakef, Shariar

2000-01-01

This paper treats a liquid-metal flow inside an electrically insulating cylinder with electrically conducting solids above and below the liquid region. There is a uniform axial magnetic field, and there is an electric current through the liquid and both solids. Since the lower liquid-solid interface is concave into the solid and since the liquid is a better electrical conductor than the adjacent solid, the electric current is locally concentrated near the centerline. The return to a uniform current distribution involves a radial electric current which interacts with the axial magnetic field to drive an azimuthal flow. The axial variation of the centrifugal force due to the azimuthal velocity drives a meridional circulation with radial and axial velocities. This problem models the effects of Peltier marking during the vertical Bridgman growth of semiconductor crystals with an externally applied magnetic field, where the meridional circulation due to the Peltier Current may produce important mixing in the molten semiconductor.

The methylcobalt(III) complex of a tetrapodal pentadentate amine ligand, 2,6-bis(1′,3′-diamino-2′-methyl-prop-2′-yl)pyridine

DEFF Research Database (Denmark)

Grohmann, Andreas; Heinemann, Frank W; Kofod, Pauli

1999-01-01

The pentaamine methylcobalt(III) compound [Co(pyN4)(CH3)](NO3)2 (pyN4=2,6-bis(1′,3′-diamino-2′-methyl-prop-2′-yl)pyridine) has been synthesised from [Co(NH3)5(CH3)](NO3)2 and pyN4 by ligand exchange, and characterised by IR, 1H, 13C and 59Co NMR spectroscopy as well as elemental analysis. The str......The pentaamine methylcobalt(III) compound [Co(pyN4)(CH3)](NO3)2 (pyN4=2,6-bis(1′,3′-diamino-2′-methyl-prop-2′-yl)pyridine) has been synthesised from [Co(NH3)5(CH3)](NO3)2 and pyN4 by ligand exchange, and characterised by IR, 1H, 13C and 59Co NMR spectroscopy as well as elemental analysis...... nitrogen atom, while the four equivalent primary amino groups take the equatorial positions. The other axial position, trans to the pyridine ring, is occupied by the methyl group. The Co–Npy bond length of 2.018(2) Å is significantly elongated compared with other cobalt(III) complexes of the pyN4 ligand...

Internalization mechanisms of the epidermal growth factor receptor after activation with different ligands

DEFF Research Database (Denmark)

Henriksen, Lasse; Grandal, Michael Vibo; Knudsen, Stine Louise Jeppe

2013-01-01

after ligand activation focuses on the effect of epidermal growth factor (EGF) and transforming growth factor-α (TGF-α). For a long time it was believed that clathrin-mediated endocytosis was the major pathway for internalization of the receptor, but recent work suggests that different pathways exist....... Here we show that clathrin ablation completely inhibits internalization of EGF- and TGF-α-stimulated receptor, however the inhibition of receptor internalization in cells treated with heparin-binding EGF-like growth factor (HB-EGF) or betacellulin (BTC) was only partial. In contrast, clathrin knockdown...... fully inhibits EGFR degradation after all ligands tested. Furthermore, inhibition of dynamin function blocked EGFR internalization after stimulation with all ligands. Knocking out a number of clathrin-independent dynamin-dependent pathways of internalization had no effect on the ligand...

Enthalpies of ligand substitution for [Mo(η5C5H5)(CO)2(NO)] – The role of π-bonding effects in metal–ligand bond strengths

International Nuclear Information System (INIS)

Majumdar, Subhojit; Captain, Burjor; Cazin, Catherine S.J.; Nolan, Steven P.; Hoff, Carl D.

2014-01-01

Graphical abstract: - Highlights: • Enthalpies of ligand substitution are measured for Mo(C 5 H 5 )(CO) 2 (NO). • Phosphines and N-heterocyclic carbenes are stronger ligands and displace CO. • Backbonding to π ∗ orbitals is an important part of complex stability. • FTIR studies show shifts to lower wavenumbers of ν-CO and ν-NO. • Structural studies show lengthening of the C-O and N-O bonds. - Abstract: Enthalpies of ligand substitution for [Mo(η 5 -C 5 H 5 )(CO) 2 (NO)] producing [Mo(η 5 -C 5 H 5 )Mo(CO)(L)(NO)] have been measured by solution calorimetry at 30 °C in THF for L = P(OMe) 3 2 2 Ph 3 (SIPr = 1,3-bis(2,6-bis(diisopropylphenyl)imidazolinylidene; IPr = 1,3-bis(2,6-bis(diisopropylphenyl)-imidazol-2-ylidene)). The accepting metal fragment [Mo(η 5 -C 5 H 5 )(CO)(NO)] has a vacant site containing strongly π-accepting carbonyl and nitrosyl ligands and this is shown to influence the stability of the product complex. Infrared studies of both ν CO and ν NO show that metal-to-ligand backbonding increases in the order P(OMe) 3 3 5 -C 5 H 5 )(CO)(IPr)(NO)] and [Mo(η 5 -C 5 H 5 )(CO)(SIPr)(NO)] are reported

Coupled lateral-torsional-axial vibrations of a helical gear-rotor-bearing system

Science.gov (United States)

Li, Chao-Feng; Zhou, Shi-Hua; Liu, Jie; Wen, Bang-Chun

2014-10-01

Considering the axial and radial loads, a mathematical model of angular contact ball bearing is deduced with Hertz contact theory. With the coupling effects of lateral, torsional and axial vibrations taken into account, a lumped-parameter nonlinear dynamic model of helical gearrotor-bearing system (HGRBS) is established to obtain the transmission system dynamic response to the changes of different parameters. The vibration differential equations of the drive system are derived through the Lagrange equation, which considers the kinetic and potential energies, the dissipative function and the internal/external excitation. Based on the Runge-Kutta numerical method, the dynamics of the HGRBS is investigated, which describes vibration properties of HGRBS more comprehensively. The results show that the vibration amplitudes have obvious fluctuation, and the frequency multiplication and random frequency components become increasingly obvious with changing rotational speed and eccentricity at gear and bearing positions. Axial vibration of the HGRBS also has some fluctuations. The bearing has self-variable stiffness frequency, which should be avoided in engineering design. In addition, the bearing clearance needs little attention due to its slightly discernible effect on vibration response. It is suggested that a careful examination should be made in modelling the nonlinear dynamic behavior of a helical gear-rotor-bearing system.

Immobilisation of ligands by radio-derivatized polymers; Immobilisering av ligander med radioderiverte polymerer

Energy Technology Data Exchange (ETDEWEB)

Varga, J.M.; Fritsch, P.

1995-01-30

The invention relates to radio-derivatized polymers and a method of producing them by contacting non-polymerizable conjugands with radiolysable polymers in the presence of irradiation. The resulting radio-derivatized polymers can be further linked with ligand of organic or inorganic nature to immobilize such ligands. 2 figs., 5 tabs.

Ligand-selective activation of heterologously-expressed mammalian olfactory receptor.

Science.gov (United States)

Ukhanov, K; Bobkov, Y; Corey, E A; Ache, B W

2014-10-01

Mammalian olfactory receptors (ORs) appear to have the capacity to couple to multiple G protein-coupled signaling pathways in a ligand-dependent selective manner. To better understand the mechanisms and molecular range of such ligand selectivity, we expressed the mouse eugenol OR (mOR-EG) in HEK293T cells together with Gα15 to monitor activation of the phospholipase-C (PLC) signaling pathway and/or Gαolf to monitor activation of the adenylate cyclase (AC) signaling pathway, resulting in intracellular Ca(2+) release and/or Ca(2+) influx through a cyclic nucleotide-gated channel, respectively. PLC-dependent responses differed dynamically from AC-dependent responses, allowing them to be distinguished when Gα15 and Gαolf were co-expressed. The dynamic difference in readout was independent of the receptor, the heterologous expression system, and the ligand concentration. Of 17 reported mOR-EG ligands tested, including eugenol, its analogs, and structurally dissimilar compounds (mousse cristal, nootkatone, orivone), some equally activated both signaling pathways, some differentially activated both signaling pathways, and some had no noticeable effect even at 1-5mM. Our findings argue that mOR-EG, when heterologously expressed, can couple to two different signaling pathways in a ligand selective manner. The challenge now is to determine the potential of mOR-EG, and perhaps other ORs, to activate multiple signaling pathways in a ligand selective manner in native ORNs. Copyright © 2014 Elsevier Ltd. All rights reserved.

Equation of motion for the axial gravitational superfield

International Nuclear Information System (INIS)

Ogievetsky, V.; Sokatchev, E.

1980-01-01

Transformation properties of the axial supergravitational field variants are investigated. The equation of motion for the axial gravitational superfield is derived by direct variation of the N = 1 supergravity action. The left-hand side of this equation is a component of the torsion tensor, and the right-hand side is the supercurrent. The question about the cosmological term in supergravity is discussed

Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies.

Science.gov (United States)

Deganutti, Giuseppe; Moro, Stefano

2017-04-01

Kinetic and thermodynamic ligand-protein binding parameters are gaining growing importance as key information to consider in drug discovery. The determination of the molecular structures, using particularly x-ray and NMR techniques, is crucial for understanding how a ligand recognizes its target in the final binding complex. However, for a better understanding of the recognition processes, experimental studies of ligand-protein interactions are needed. Even though several techniques can be used to investigate both thermodynamic and kinetic profiles for a ligand-protein complex, these procedures are very often laborious, time consuming and expensive. In the last 10 years, computational approaches have enormous potential in providing insights into each of the above effects and in parsing their contributions to the changes in both kinetic and thermodynamic binding parameters. The main purpose of this review is to summarize the state of the art of computational strategies for estimating the kinetic and thermodynamic parameters of a ligand-protein binding.

Inherent safety phenomenon of fission-gas induced axial extrusion in oxide and metal fueled LMFBRs

International Nuclear Information System (INIS)

Miles, K.J.; Kalimullah.

1985-01-01

The current emphasis in LMFBR design is to develop reactor systems that contain as many features as possible to limit the severity of hypothetical accidents and provide the maximum time before corrective action is required while maintaining low capital costs. One feature is the possibility of fission-gas induced axial extrusion of the fuel within the intact cladding. The potential exists for this phenomenon to enable the reactor to withstand most accidents of the TOP variety, or at least provide an extended time for corrective action to be taken. Under transient conditions which produce a heating of the fuel above its nominal operating temperature, thermal expansion of the material axially produces a negative reactivity effect. This effect is presently considered in most accident analysis codes. The phenomenon of fission-gas induced axial extrusion has received renewed interest because of the consideration of metal alloys of uranium and plutonium for the fuel in some current reactor designs

The deep structure of Axial Volcano

Science.gov (United States)

West, Michael Edwin

The subsurface structure of Axial Volcano, near the intersection of the Juan de Fuca Ridge and the Cobb-Eickelberg seamount chain in the northeast Pacific, is imaged from an active source seismic experiment. At a depth of 2.25 to 3.5 km beneath Axial lies an 8 km x 12 km region of very low seismic velocities that can only be explained by the presence of magma. In the center of this magma storage chamber at 2--3.5 km below sea floor, the crust is at least 10--20% melt. At depths of 4--5 km there is evidence of additional low concentrations of magma (a few percent) over a larger area. In total, 5--11 km3 of magma are stored in the mid-crust beneath Axial. This is more melt than has been positively identified under any basaltic volcano on Earth. It is also far more than the 0.1--0.2 km3 emplaced during the 1998 eruption. The implied residence time in the magma reservoir of a few hundred to a few thousand years agrees with geochemical trends which suggest prolonged storage and mixing of magmas. The large volume of melt bolsters previous observations that Axial provides much of the material to create crust along its 50 km rift zones. A high velocity ring-shaped feature sits above the magma chamber just outside the caldera walls. This feature is believed to be the result of repeated dike injections from the magma body to the surface during the construction of the volcanic edifice. A rapid change in crustal thickness from 8 to 11 km within 15 km of the caldera implies focused delivery of melt from the mantle. The high flux of magma suggests that melting occurs deeper in the mantle than along the nearby ridge. Melt supply to the volcano is not connected to any plumbing system associated with the adjacent segments of the Juan de Fuca Ridge. This suggests that, despite Axial's proximity to the ridge, the Cobb hot spot currently drives the supply of melt to the volcano.

Wavelet-based spectral finite element dynamic analysis for an axially moving Timoshenko beam

Science.gov (United States)

Mokhtari, Ali; Mirdamadi, Hamid Reza; Ghayour, Mostafa

2017-08-01

In this article, wavelet-based spectral finite element (WSFE) model is formulated for time domain and wave domain dynamic analysis of an axially moving Timoshenko beam subjected to axial pretension. The formulation is similar to conventional FFT-based spectral finite element (SFE) model except that Daubechies wavelet basis functions are used for temporal discretization of the governing partial differential equations into a set of ordinary differential equations. The localized nature of Daubechies wavelet basis functions helps to rule out problems of SFE model due to periodicity assumption, especially during inverse Fourier transformation and back to time domain. The high accuracy of WSFE model is then evaluated by comparing its results with those of conventional finite element and SFE results. The effects of moving beam speed and axial tensile force on vibration and wave characteristics, and static and dynamic stabilities of moving beam are investigated.

Strong ligand field effects of blue phosphorescent mono-cyclometalated iridium(III) complexes

Energy Technology Data Exchange (ETDEWEB)

Ham, Ho Wan [Department of Information Display, Hongik University, Seoul, 121-791 (Korea, Republic of); Jung, Kyung Yoon [International Design School for Advanced Studies, Hongik University, Seoul 121-791 (Korea, Republic of); Kim, Young Sik, E-mail: youngkim@hongik.ac.k [Department of Information Display, Hongik University, Seoul, 121-791 (Korea, Republic of)

2010-09-01

A series of mono-cyclometalated blue phosphorescent iridium(III) complexes with two phosphines trans to each other and two cis-ancillary ligands, such as Ir(F{sub 2}Meppy)(PPhMe{sub 2}){sub 2}(H)(Cl), [Ir(F{sub 2}Meppy)(PPhMe{sub 2}){sub 2}(H)(NCMe)]{sup +} and Ir(F{sub 2}Meppy)(PPhMe{sub 2}){sub 2}-(H)(CN), [F{sub 2}Meppy = 2-(2',4'-difluorophenyl)-4-methyl-pyridine] were synthesized and studied to tune the phosphorescence wavelength to the deep blue region and to enhance the luminescence efficiencies. We investigate the electron-withdrawing capabilities of ancillary ligands using the DFT and TD-DFT calculations on the ground and excited states of the three complexes to gain insight into the factors responsible for the emission color change and the different luminescence efficiency. Reducing the molecular weight of phosphine ligand with PPhMe{sub 2} leads to a strategy of the efficient deep blue organic light-emitting devices (OLED) by thermal processing instead of the solution processing. The electron-withdrawing difluoro group substituted on the phenyl ring and the cyano strong field ancillary ligand in the trans position to the carbon atom of phenyl ring increased HOMO-LUMO gap and achieved the hypsochromic shift in emission color. As a result, the maximum emission spectra of Ir(F{sub 2}Meppy)(PPhMe{sub 2}){sub 2}(H)(Cl), [Ir(F{sub 2}Meppy)(PPhMe{sub 2}){sub 2}(H)-(NCMe)]{sup +} and Ir(F{sub 2}Meppy)(PPh-Me{sub 2}){sub 2} (H)(CN) were in the ranges of 446, 440, 439 nm, respectively.

Light-front view of the axial anomaly

International Nuclear Information System (INIS)

Ji, C.; Rey, S.

1996-01-01

Motivated by an apparent puzzle of the light-front vacua incompatible with the axial anomaly, we have considered the two-dimensional massless Schwinger model for an arbitrary interpolating angle of Hornbostel close-quote s interpolating quantization surface. By examining spectral deformation of the Dirac sea under an external electric field semiclassically, we have found that the axial anomaly is quantization angle independent. This indicates an intricate nontrivial vacuum structure present even in the light-front limit. copyright 1996 The American Physical Society

Investigation of the Hydrodynamics of Sweep Blade in Hi-Speed Axial Fuel Pump Impeller

Directory of Open Access Journals (Sweden)

Ran Tao

2013-01-01

Full Text Available Fuel pump is a crucial component in aircraft engine ignition system. For the hi-speed axial fuel pumps, rotating stall triggers vortex and affects the operation stability and security. Sweep blade is widely used to solve the stability problems in aerodynamics field. Investigation on the hydrodynamics was conducted in this study. Based on the typical straight blade pump, positive and negative sweep blade pumps were modeled. With the large eddy simulation method, CFD simulations were conducted to calculate and analyze the flow characteristics in the pump models. To verify the simulation, experiments were also launched on the hydraulic test rig. Results show that the vortex occurs at the suction surface of blade and gathers near the blade tip region. Positive sweep blade is effective to reduce the hydraulic losses by driving the stalled fluid into the mid-part of blade. By applying the positive sweep blade on the axial fuel pump, the instability operating region will be diminished. Adopting sweep blade provides an effective means for stability and security of axial fuel pumps.

Using chemical shift perturbation to characterise ligand binding.

Science.gov (United States)

Williamson, Mike P

2013-08-01

Chemical shift perturbation (CSP, chemical shift mapping or complexation-induced changes in chemical shift, CIS) follows changes in the chemical shifts of a protein when a ligand is added, and uses these to determine the location of the binding site, the affinity of the ligand, and/or possibly the structure of the complex. A key factor in determining the appearance of spectra during a titration is the exchange rate between free and bound, or more specifically the off-rate koff. When koff is greater than the chemical shift difference between free and bound, which typically equates to an affinity Kd weaker than about 3μM, then exchange is fast on the chemical shift timescale. Under these circumstances, the observed shift is the population-weighted average of free and bound, which allows Kd to be determined from measurement of peak positions, provided the measurements are made appropriately. (1)H shifts are influenced to a large extent by through-space interactions, whereas (13)Cα and (13)Cβ shifts are influenced more by through-bond effects. (15)N and (13)C' shifts are influenced both by through-bond and by through-space (hydrogen bonding) interactions. For determining the location of a bound ligand on the basis of shift change, the most appropriate method is therefore usually to measure (15)N HSQC spectra, calculate the geometrical distance moved by the peak, weighting (15)N shifts by a factor of about 0.14 compared to (1)H shifts, and select those residues for which the weighted shift change is larger than the standard deviation of the shift for all residues. Other methods are discussed, in particular the measurement of (13)CH3 signals. Slow to intermediate exchange rates lead to line broadening, and make Kd values very difficult to obtain. There is no good way to distinguish changes in chemical shift due to direct binding of the ligand from changes in chemical shift due to allosteric change. Ligand binding at multiple sites can often be characterised, by

Inhibition of tumor cell growth by Sigma1 ligand mediated translational repression

International Nuclear Information System (INIS)

Kim, Felix J.; Schrock, Joel M.; Spino, Christina M.; Marino, Jacqueline C.; Pasternak, Gavril W.

2012-01-01

Highlights: ► Sigma1 ligand treatment mediates decrease in tumor cell mass. ► Identification of a Sigma1 ligand with reversible translational repressor actions. ► Demonstration of a role for Sigma1 in cellular protein synthesis. -- Abstract: Treatment with sigma1 receptor (Sigma1) ligands can inhibit cell proliferation in vitro and tumor growth in vivo. However, the cellular pathways engaged in response to Sigma1 ligand treatment that contribute to these outcomes remain largely undefined. Here, we show that treatment with putative antagonists of Sigma1 decreases cell mass. This effect corresponds with repressed cap-dependent translation initiation in multiple breast and prostate cancer cell lines. Sigma1 antagonist treatment suppresses phosphorylation of translational regulator proteins p70S6K, S6, and 4E-BP1. RNAi-mediated knockdown of Sigma1 also results in translational repression, consistent with the effects of antagonist treatment. Sigma1 antagonist mediated translational repression and decreased cell size are both reversible. Together, these data reveal a role for Sigma1 in tumor cell protein synthesis, and demonstrate that small molecule Sigma1 ligands can be used as modulators of protein translation.

Gravitational waves from the axial perturbations of hyperon stars

International Nuclear Information System (INIS)

Wen De-Hua; Yan Jing; Liu Xue-Mei

2012-01-01

The eigen-frequencies of the axial w-mode oscillations of hyperon stars are examined. It is shown that as the appearance of hyperons softens the equation of state of the super-density matter, the frequency of gravitational waves from the axial w-mode of hyperon star becomes smaller than that of a traditional neutron star at the same stellar mass. Moreover, the eigenfrequencies of hyperon stars also have scaling universality. It is shown that the EURO third-generation gravitational-wave detector has the potential to detect the gravitational-wave signal emitted from the axial w-mode oscillations of a hyperon star. (general)

The New Performance Calculation Method of Fouled Axial Flow Compressor

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Huadong Yang

2014-01-01

Full Text Available Fouling is the most important performance degradation factor, so it is necessary to accurately predict the effect of fouling on engine performance. In the previous research, it is very difficult to accurately model the fouled axial flow compressor. This paper develops a new performance calculation method of fouled multistage axial flow compressor based on experiment result and operating data. For multistage compressor, the whole compressor is decomposed into two sections. The first section includes the first 50% stages which reflect the fouling level, and the second section includes the last 50% stages which are viewed as the clean stage because of less deposits. In this model, the performance of the first section is obtained by combining scaling law method and linear progression model with traditional stage stacking method; simultaneously ambient conditions and engine configurations are considered. On the other hand, the performance of the second section is calculated by averaged infinitesimal stage method which is based on Reynolds’ law of similarity. Finally, the model is successfully applied to predict the 8-stage axial flow compressor and 16-stage LM2500-30 compressor. The change of thermodynamic parameters such as pressure ratio, efficiency with the operating time, and stage number is analyzed in detail.

Reactivity of halide and pseudohalide ligands

International Nuclear Information System (INIS)

Kukushkin, Yu.N.

1987-01-01

Reactivity of halide and pseudohalide (cyanide, azide, thiocyanate, cyanate) ligands tending to form bridge bonds in transition metal (Re, Mo, W) complexes is considered. Complexes where transition metal salts are ligands of other, complex-forming ion, are described. Transformation of innerspheric pseudohalide ligands is an important way of directed synthesis of these metal coordination compounds

Axial injection in Orsay superconducting cyclotron

International Nuclear Information System (INIS)

Depauw, J.; Kugler, M.F.; Legoff, A.; Potier, J.C.; Richomme, A.; Skowron, R.; Mandrillon, P.; Schapira, J.P.

1983-01-01

The compact superconducting cyclotron currently planned at IPN at Orsay is designed for light ion acceleration together with heavy ion acceleration. From the beginning, for this reason, a central geometry able to receive an inflector (to 90deg C) allowing the axial injection of low energy ion beams given by an outer source. The present study is aimed at showing the technical feasibility of theoretical results obtained on axial injection. First experimental study has been made of spatial repartition in three dimensions of electric potential developed by a central geometry of 3 electrodes. Then, the electric study of an electrostatic mirror has been made [fr

Bessel beam CARS of axially structured samples

Science.gov (United States)

Heuke, Sandro; Zheng, Juanjuan; Akimov, Denis; Heintzmann, Rainer; Schmitt, Michael; Popp, Jürgen

2015-06-01

We report about a Bessel beam CARS approach for axial profiling of multi-layer structures. This study presents an experimental implementation for the generation of CARS by Bessel beam excitation using only passive optical elements. Furthermore, an analytical expression is provided describing the generated anti-Stokes field by a homogeneous sample. Based on the concept of coherent transfer functions, the underling resolving power of axially structured geometries is investigated. It is found that through the non-linearity of the CARS process in combination with the folded illumination geometry continuous phase-matching is achieved starting from homogeneous samples up to spatial sample frequencies at twice of the pumping electric field wave. The experimental and analytical findings are modeled by the implementation of the Debye Integral and scalar Green function approach. Finally, the goal of reconstructing an axially layered sample is demonstrated on the basis of the numerically simulated modulus and phase of the anti-Stokes far-field radiation pattern.

Uniform Decay for Solutions of an Axially Moving Viscoelastic Beam

Energy Technology Data Exchange (ETDEWEB)

Kelleche, Abdelkarim, E-mail: kellecheabdelkarim@gmail.com [Université des Sciences et de la Technologie Houari Boumediene, Faculté des Mathématiques (Algeria); Tatar, Nasser-eddine, E-mail: tatarn@Kfupm.edu.sa [King Fahd University of Petroleum and Minerals, Department of Mathematics and Statistics (Saudi Arabia)

2017-06-15

The paper deals with an axially moving viscoelastic structure modeled as an Euler–Bernoulli beam. The aim is to suppress the transversal displacement (transversal vibrations) that occur during the axial motion of the beam. It is assumed that the beam is moving with a constant axial speed and it is subject to a nonlinear force at the right boundary. We prove that when the axial speed of the beam is smaller than a critical value, the dissipation produced by the viscoelastic material is sufficient to suppress the transversal vibrations. It is shown that the rate of decay of the energy depends on the kernel which arise in the viscoelastic term. We consider a general kernel and notice that solutions cannot decay faster than the kernel.

Metal-ligand cooperative activation of nitriles by a ruthenium complex with a de-aromatized PNN pincer ligand

NARCIS (Netherlands)

Eijsink, Linda E; Perdriau, Sébastien C P; de Vries, Johannes G; Otten, Edwin

2016-01-01

The pincer complex (PNN)RuH(CO), with a de-aromatized pyridine in the ligand backbone, is shown to react with nitriles in a metal-ligand cooperative manner. This leads to the formation of a series of complexes with new Ru-N(nitrile) and C(ligand)-C(nitrile) bonds. The initial nitrile cycloaddition

Atlanto-axial Subluxation in rheumatoid arthritis: description of a case

International Nuclear Information System (INIS)

Medina, Yimy F; Martinez V, Jose B; Restrepo, Jose Felix; Rondon H, Federico; Iglesias G, Antonio

2004-01-01

The damage of the spine by rheumatoid arthritis is multiple and a variety of affectations have been described at cervical level, being the anterior atlanto-axial subluxation and vertical subluxation the more common. However the posterior atlanto-axial subluxation has been rarely described. In this paper, we describe the case of a patient with posterior atlanto-axial subluxaction in addition to its infrequent manifestation of alteration of the lower cranial nerves as a manifestation of myelopathy

SCLERAL AND CHOROIDAL THICKNESS IN SECONDARY HIGH AXIAL MYOPIA.

Science.gov (United States)

Shen, Ling; You, Qi Sheng; Xu, Xiaolin; Gao, Fei; Zhang, Zhibao; Li, Bin; Jonas, Jost B

2016-08-01

To assess differences in scleral and choroidal thickness between eyes with secondary high axial myopia caused by congenital glaucoma, eyes with primary high axial myopia, and nonhighly myopic eyes. The study consisted of 301 Chinese individuals with a mean age of 23.9 ± 22.6 years and mean axial length of 24.8 ± 4.2 mm. It included the "secondary highly myopic group" (SHMG) because of congenital glaucoma (n = 20 eyes; axial length >26.0 mm), the "primary highly myopic group" (PHMG) (n = 73; axial length >26.0 mm), and the remaining nonhighly myopic group (NHMG). The secondary highly myopic group versus the primary highly myopic group had significantly thinner sclera in the pars plana region (343 ± 71 μm versus 398 ± 83 μm; P = 0.006), whereas scleral thickness in other regions did not differ significantly between both highly myopic groups and was significantly thinner in both highly myopic groups than in the NHMG. Mean total scleral volume did not differ significantly (P > 0.20) between any group (SHMG: 659 ± 106 μm; PHMG: 667 ± 128 μm; NHMG: 626 ± 135 μm). Choroidal thickness was significantly thinner in both highly myopic groups than in the NHMG, with no significant differences between both highly myopic groups. Choroidal volume did not differ significantly (P > 0.40) between any of the groups (SHMG: 43 ± 12 μm; PHMG: 43 ± 13 μm; NHMG: 46 ± 17 μm). In secondary high axial myopia, the sclera gets thinner anterior and posterior to the equator; whereas in primary high axial myopia, scleral thinning is predominantly found posterior to the equator. Because volume of sclera and choroid did not differ between any group, scleral and choroidal thinning in myopia may be due to a rearrangement of tissue and not due to the new formation of tissue.

Towards ligand docking including explicit interface water molecules.

Directory of Open Access Journals (Sweden)

Gordon Lemmon

Full Text Available Small molecule docking predicts the interaction of a small molecule ligand with a protein at atomic-detail accuracy including position and conformation the ligand but also conformational changes of the protein upon ligand binding. While successful in the majority of cases, docking algorithms including RosettaLigand fail in some cases to predict the correct protein/ligand complex structure. In this study we show that simultaneous docking of explicit interface water molecules greatly improves Rosetta's ability to distinguish correct from incorrect ligand poses. This result holds true for both protein-centric water docking wherein waters are located relative to the protein binding site and ligand-centric water docking wherein waters move with the ligand during docking. Protein-centric docking is used to model 99 HIV-1 protease/protease inhibitor structures. We find protease inhibitor placement improving at a ratio of 9:1 when one critical interface water molecule is included in the docking simulation. Ligand-centric docking is applied to 341 structures from the CSAR benchmark of diverse protein/ligand complexes [1]. Across this diverse dataset we see up to 56% recovery of failed docking studies, when waters are included in the docking simulation.

Dynamics of axial symmetric system in self-interacting Brans-Dicke gravity

International Nuclear Information System (INIS)

Sharif, M.; Manzoor, Rubab

2016-01-01

This paper investigates the dynamics of an axial reflection symmetric model in self-interacting Brans-Dicke gravity for anisotropic fluid. We formulate hydrodynamical equations and discuss oscillations using a time-dependent perturbation for both spin-dependent and spin-independent cases. The expressions of the frequency, the total energy density, and the equation of motion of the oscillating model are obtained. We study the instability of the oscillating models in weak approximations. It is found that the oscillations and stability of the model depend upon the dark energy source along with anisotropy and reflection effects. We conclude that the axial reflection system remains stable for stiffness parameter Γ = 1, collapses for Γ > 1, and becomes unstable for 0 < Γ < 1. (orig.)

Dynamics of axial symmetric system in self-interacting Brans-Dicke gravity

Energy Technology Data Exchange (ETDEWEB)

Sharif, M. [University of the Punjab, Department of Mathematics, Lahore (Pakistan); Manzoor, Rubab [University of Management and Technology, Department of Mathematics, Lahore (Pakistan)

2016-06-15

This paper investigates the dynamics of an axial reflection symmetric model in self-interacting Brans-Dicke gravity for anisotropic fluid. We formulate hydrodynamical equations and discuss oscillations using a time-dependent perturbation for both spin-dependent and spin-independent cases. The expressions of the frequency, the total energy density, and the equation of motion of the oscillating model are obtained. We study the instability of the oscillating models in weak approximations. It is found that the oscillations and stability of the model depend upon the dark energy source along with anisotropy and reflection effects. We conclude that the axial reflection system remains stable for stiffness parameter Γ = 1, collapses for Γ > 1, and becomes unstable for 0 < Γ < 1. (orig.)

Effect of diameter and axial location on upward gas–liquid two-phase flow patterns in intermediate-scale vertical tubes

International Nuclear Information System (INIS)

Ansari, M.R.; Azadi, R.

2016-01-01

Highlights: • A vertical two-phase flow system is manufactured to study flow behavior adiabatically. • Two test sections are studied with inner diameters of 40 mm and 70 mm at two locations. • Flow pattern maps are presented for both tubes. • Effects of tube diameter and heights on pattern transition boundaries are investigated. • Three sub-patterns bubbly flow and two types of slug pattern are recognized. - Abstract: In the present research, a two-phase flow system is designed, manufactured, assembled and adjusted to study two-phase flow behavior isothermally. Test sections are tubes standing in vertical position and are made of transparent acrylic with inner diameters of 40 mm and 70 mm. Two axial locations of 1.73 m and 3.22 m are chosen for data acquisition. Flow pattern maps are presented for both tubes. Effects of tube diameter and axial location on pattern transition boundaries are investigated. Air and water are chosen as working fluids. The range of air and water superficial velocities are 0.054–9.654 m/s and 0.015–0.877 m/s for the 40 mm diameter tube, but these values are 0.038–20.44 m/s and 0.036–1.530 m/s for 70 mm diameter tube. The results show that for both tubes, increasing axial location does not affect flow transition boundaries significantly. However, slug pattern region shrinks considerably by changing tube diameter from 40 mm to 70 mm. Using image processing techniques, recorded high speed movies were investigated accurately. As a result, bubbly flow in the 40 mm tube can be divided into three sub-patterns as dispersed, agitated and agglomerated bubbly. Also, two types of slug pattern are also recognized in the same tube diameter which are called small and large slugs. Semi-annular flow is observed as an independent pattern in the 70 mm tube that does not behave as known churn or annular patterns.

Ligand design for riboswitches, an emerging target class for novel antibiotics.

Science.gov (United States)

Rekand, Illimar Hugo; Brenk, Ruth

2017-09-01

Riboswitches are cis-acting gene regulatory elements and constitute potential targets for new antibiotics. Recent studies in this field have started to explore these targets for drug discovery. New ligands found by fragment screening, design of analogs of the natural ligands or serendipitously by phenotypic screening have shown antibacterial effects in cell assays against a range of bacteria strains and in animal models. In this review, we highlight the most advanced drug design work of riboswitch ligands and discuss the challenges in the field with respect to the development of antibiotics with a new mechanism of action.

Plasma sheath axial phase dynamics in coaxial device

Energy Technology Data Exchange (ETDEWEB)

Soliman, H.M. (Plasma Physics Dept., NRC, Atomic Energy Authority, Cairo (Egypt)); Masoud, M.M. (Plasma Physics Dept., NRC, Atomic Energy Authority, Cairo (Egypt))

1994-10-01

The study of the plasma sheath dynamics in the axial phase has been carried out in a 3 kJ coaxial system of Mather type for two different inner electrode (IE) lengths, 20 cm and 31.5 cm. For both lengths, measurements showed that the plasma sheath is splitted into two layers at the breech, which is referred to as a shock front and its magnetic piston. It has been found that the two layers of the plasma current sheath rotate around the inner electrode. At the muzzle the back layer reverse its rotation direction due to the magnetic field structure of the system. Results showed that the axial velocity of the first layer is greater than the second one all over the axial phase within the range between 1.4 and 1.7. (orig.).

Plasma sheath axial phase dynamics in coaxial device

International Nuclear Information System (INIS)

Soliman, H.M.; Masoud, M.M.

1994-01-01

The study of the plasma sheath dynamics in the axial phase has been carried out in a 3 kJ coaxial system of Mather type for two different inner electrode (IE) lengths, 20 cm and 31.5 cm. For both lengths, measurements showed that the plasma sheath is splitted into two layers at the breech, which is referred to as a shock front and its magnetic piston. It has been found that the two layers of the plasma current sheath rotate around the inner electrode. At the muzzle the back layer reverse its rotation direction due to the magnetic field structure of the system. Results showed that the axial velocity of the first layer is greater than the second one all over the axial phase within the range between 1.4 and 1.7. (orig.)

Fluoroscopic lumbar interlaminar epidural injections in managing chronic lumbar axial or discogenic pain

Directory of Open Access Journals (Sweden)

Manchikanti L

2012-08-01

Full Text Available Laxmaiah Manchikanti,1,2 Kimberly A Cash,1 Carla D McManus,1 Vidyasagar Pampati,1 Ramsin Benyamin3,41Pain Management Center of Paducah, Paducah, KY; 2University of Louisville, Louisville, KY; 3Millennium Pain Center, Bloomington, IL; 4University of Illinois, Urbana-Champaign, IL, USAAbstract: Among the multiple causes of chronic low back pain, axial and discogenic pain are common. Various modalities of treatments are utilized in managing discogenic and axial low back pain including epidural injections. However, there is a paucity of evidence regarding the effectiveness, indications, and medical necessity of any treatment modality utilized for managing axial or discogenic pain, including epidural injections. In an interventional pain management practice in the US, a randomized, double-blind, active control trial was conducted. The objective was to assess the effectiveness of lumbar interlaminar epidural injections of local anesthetic with or without steroids for managing chronic low back pain of discogenic origin. However, disc herniation, radiculitis, facet joint pain, or sacroiliac joint pain were excluded. Two groups of patients were studied, with 60 patients in each group receiving either local anesthetic only or local anesthetic mixed with non-particulate betamethasone. Primary outcome measures included the pain relief-assessed by numeric rating scale of pain and functional status assessed by the, Oswestry Disability Index, Secondary outcome measurements included employment status, and opioid intake. Significant improvement or success was defined as at least a 50% decrease in pain and disability. Significant improvement was seen in 77% of the patients in Group I and 67% of the patients in Group II. In the successful groups (those with at least 3 weeks of relief with the first two procedures, the improvement was 84% in Group I and 71% in Group II. For those with chronic function-limiting low back pain refractory to conservative management

Tests of a new axial sputtering technique in an ECRIS

International Nuclear Information System (INIS)

Scott, R.; Pardo, R.; Vondrasek, R.

2012-01-01

Axial and radial sputtering techniques have been used over the years to create beams from an ECRIS at multiple accelerator facilities. Operational experience has shown greater beam production when using the radial sputtering method versus axial sputtering. At Argonne National Laboratory, previous work with radial sputtering has demonstrated that the position of the sputter sample relative to the plasma chamber wall influences sample drain current, beam production and charge state distribution. The possibility of the chamber wall acting as a ground plane which influences the sputtering of material has been considered, and an attempt has been made to mimic this possible ground plane effect with a coaxial sample introduced from the injection end. Results of these tests will be shown as well as comparisons of outputs using the two methods. The paper is followed by the associated poster. (authors)

Heavy Scalar, Vector, and Axial-Vector Mesons in Hot and Dense Nuclear Medium

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Arvind Kumar

2014-01-01

Full Text Available In this work we shall investigate the mass modifications of scalar mesons (D0; B0, vector mesons (D*; B*, and axial-vector mesons (D1; B1 at finite density and temperature of the nuclear medium. The above mesons are modified in the nuclear medium through the modification of quark and gluon condensates. We will find the medium modification of quark and gluon condensates within chiral SU(3 model through the medium modification of scalar-isoscalar fields σ and ζ at finite density and temperature. These medium modified quark and gluon condensates will further be used through QCD sum rules for the evaluation of in-medium properties of the above mentioned scalar, vector, and axial vector mesons. We will also discuss the effects of density and temperature of the nuclear medium on the scattering lengths of the above scalar, vector, and axial-vector mesons. The study of the medium modifications of the above mesons may be helpful for understanding their production rates in heavy-ion collision experiments. The results of present investigations of medium modifications of scalar, vector, and axial-vector mesons at finite density and temperature can be verified in the compressed baryonic matter (CBM experiment of FAIR facility at GSI, Germany.

Hysteretic Models Considering Axial-Shear-Flexure Interaction

Science.gov (United States)