Theoretical investigation of triazine based a star shape pyrrole monomer

In this work, we report a comprehensive theoretical investigation of electroactive star shaped pyrrole functionalized triazine monomer with two main goals. First goal of this work is to explore the physical and chemical properties of the monomer, then to investigate correlation between the experimental and the theoretical properties of monomer. The scale factor which is calculated from B3LYP/cc-pVDZ was determined as 0.985 for FT-IR and it is an important and reliable contribution to the literature. It is determined that the most appropriate basis set for this molecule. The other novel objective of this research is to investigate temperature effect on displacement of chlorine atoms in 2,4,6-trichloro-1,3,5-triazine. This method applied for the first time in the literature for triazines is especially crucial to the synthesis of unsymmetrical triazines.     

Histidine-epoxy-activated sepharose beads embedded poly (2-hydroxyethyl methacrylate) cryogels for pseudobiospecific adsorption of human immunoglobulin G

The use of highly purified immunoglobulin became among the most powerful adopted strategies in therapeutic trials nowadays. Their role as immunomodulatory and anti-inflammatory agents has widened their scope of use. A novel continuous supermacroporous monolithic cryogels embedded with histidine-epoxy-activated-sepharose beads were synthetized as a new monolithic adsorbents for the separation of immunoglobulin G from human serum. The histidine-epoxy-activated-sepharose beads were embedded into the 2-hydroxyethyl methacrylate (HEMA) cryogels present in frozen aqueous solution inside a plastic syringe. The microstructure morphology of the cryogels was characterized by swelling measurement and scanning electron microscopy. The adsorption of human IgG on the histidine-epoxy-activated-sepharose beads pHEMA cryogels appeared to follow the Langmuir–Freundlich adsorption isotherm model. The maximum IgG adsorption was observed at 4°C and pH 7.4 and was found to be 26.95 mg/g of cryogel which is close to that obtained experimentally (24.49 mg/g). The cryogels were used for several adsorption-desorption cycles without any negligible decrease in their adsorption capacity.     

Fouling behavior of microstructured hollow fiber membranes in dead-end filtrations: critical flux determination and NMR imaging of particle deposition

The fouling behavior of microstructured hollow fibers was investigated in constant flux filtrations of colloidal silica and sodium alginate. It was observed that the fouling resistance increases faster with structured fibers than with round fibers. Reversibility of structured fibers' fouling was similar during silica filtrations and better in sodium alginate filtrations when compared with round fibers. The deposition of two different silica sols on the membranes was observed by NMR imaging. The sols had different particle size and solution ionic strength and showed different deposition behaviors. For the smaller particle-sized sol in deionized solution (Ludox-TMA), there was more deposition within the grooves of the structured fibers and much less on the fins. For the alkali-stabilized sol Bindzil 9950, which had larger particles, the deposition was homogeneous across the surface of the structured fiber, and the thickness of the deposit was similar to that on the round fiber. This difference between the deposition behavior of the two sols is explained by differences in the back diffusion, which creates concentration polarization layers with different resistances. The Ludox sol formed a thick polarization layer with very low resistance. The Bindzil sol formed a slightly thinner polarization layer; however, its resistance was much higher, of similar magnitude as the intrinsic membrane resistance. This high resistance of the polarization layer during the Bindzil sol filtration is considered to lead to quick flow regulation toward equalizing the resistance along the fiber surface. The Ludox particles were trapped at the bottom of the grooves as a result of reduced back diffusion. The fouling behavior in sodium alginate filtrations was explained by considering the size-dependent deposition within the broad alginate size distribution. The better reversibility of fouling in the structured fibers is thought to be the result of a looser deposit within the grooves, which is more easily removed than a compressed deposit on the round fibers.     

Dynamic pricing and scheduling in a multi-class single-server queueing system

This paper investigates an optimal sequencing and dynamic pricing problem for a two-class queueing system. Using a Markov Decision Process based model, we obtain structural characterizations of optimal policies. In particular, it is shown that the optimal pricing policy depends on the entire queue length vector but some monotonicity results prevail as the composition of this vector changes. A numerical study finds that static pricing policies may have significant suboptimality but simple dynamic pricing policies perform well in most situations.     

Synthesis and characterization of a new soluble metal-free and metallophthalocyanines bearing biphenyl-4-yl methoxy groups

The synthesis and characterization of peripherally tetra-biphenyl-4-yl-methoxy substituted metal-free (4), Ni(II) (5), Cu(II) (6), Zn(II) (7), Co(II) (8) and Pb(II) (9) phthalocyanine derivatives are reported. These new phthalocyanine derivatives show the enhanced solubility in organic solvents and they have been characterized by a combination of IR, ¹H NMR, ¹³C NMR, UV–vis, mass spectral data, elemental analysis and thermal analysis methods (TG/DTA). The photophysical (fluorescence quantum yield and lifetime) and photochemical (singlet oxygen generation and photodegradation quantum yield) properties of tetra-biphenyl-4-yl-methoxy substituted zinc (II) phthalocyanine derivative (7) are also investigated. The fluorescence of this phthalocyanine derivative (7) is effectively quenched by addition of 1,4-benzoquinone (BQ).     

A variational multiscale constitutive model for nanocrystalline materials

This paper presents a variational multi-scale constitutive model in the finite deformation regime capable of capturing the mechanical behavior of nanocrystalline (nc) fcc metals. The nc-material is modeled as a two-phase material consisting of a grain interior phase and a grain boundary effected zone (GBAZ). A rate-independent isotropic porous plasticity model is employed to describe the GBAZ, whereas a crystal-plasticity model which accounts for the transition from partial dislocation to full dislocation mediated plasticity is employed for the grain interior. The constitutive models of both phases are formulated in a small strain framework and extended to finite deformation by use of logarithmic and exponential mappings. Assuming the rule of mixtures, the overall behavior of a given grain is obtained via volume averaging. The scale transition from a single grain to a polycrystal is achieved by Taylor-type homogenization where a log-normal grain size distribution is assumed. It is shown that the proposed model is able to capture the inverse Hall-Petch effect, i.e., loss of strength with grain size refinement. Finally, the predictive capability of the model is validated against experimental results on nanocrystalline copper and nickel.     

Identifying Symmetry Classes of Elasticity Tensors Using Monoclinic Distance Function

We present a method to identify the symmetry class of an elasticity tensor whose components are given with respect to an arbitrarily oriented coordinate system. The method is based on the concept of distance in the space of tensors, and relies on the monoclinic or transversely isotropic distance function. Since the orientation of a monoclinic or transversely isotropic tensor depends on two Euler angles only, we can plot the corresponding distance functions on the unit sphere in ℝ³ and observe the symmetry pattern of the plot. In particular, the monoclinic distance function vanishes in the directions of the normals of the mirror planes, so the number and location of the zeros allows us to identify the symmetry class and the orientation of the natural coordinate system. Observing the approximate locations of the zeros on the plot, we can constrain a numerical algorithm for finding the exact orientation of the natural coordinate system.     

Electrochemical adsorption properties and inhibition of copper corrosion in chloride solutions by ascorbic acid: experimental and theoretical investigation

In this study, the effect of ascorbic acid in the electrochemical behavior of copper has been investigated in 3.5 % NaCl solution using potentiodynamic polarization and electrochemical impedance spectroscopy. Current-potential curve and Nyquist diagrams were obtained in different concentrations of ascorbic acid. The surface morphology of copper after its exposure to 3.5 % NaCl solution with and without of ascorbic acid was examined by scanning electron microscopy. The obtained results show that ascorbic acid inhibits corrosion of copper in 3.5 % NaCl solution. The inhibition activity of ascorbic acid increases with a decrease in the concentration of ascorbic acid.     

Flux trapping in a macroscopic cylinderical hole drilled in Bi-Sr-Ca-Cu-O

The flux dynamics in a polycrystalline sample of Bi_1.7Pb_0.3Sr₂Ca₂Cu₃O_x with a macroscopic cylindrical hole (CH) drilled was investigated by slow transport relaxation (V-t curves) and magnetovoltage measurements (V-H curves). It was monitored that there are several discontinuities in the time evolution of quenched state in V-t curves, which was attributed to the leaving of quantized flux lines trapped through CH together with surface superconducting effects. We observed that asymmetric V-H curves demonstrate unusual remarkable counter clockwise hysteresis effects upon cycling of field. This interesting result was correlated mainly to the flux trapping inside the CH that acts as a macroscopic attractive pinning center for flux lines. Further, the hysteresis effects in V-H curves for a fixed transport current provide a direct evidence that the number of flux lines, measured dissipation and relative decrease/increase in irreversibilities could be determined by sweeping rate of external magnetic field (dH/dt) which leads also to peculiar time effects.