Multiscale Modeling of Nanocrystalline Materials: A Variational Approach

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 (GI) phase and a grain boundary (GB) phase. A rate-independent isotropic porous plasticity model is employed to describe the GB phase, whereas a crystal-plasticity model which accounts for the transition from partial dislocation to full dislocation mediated plasticity is employed for the GI phase. 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. It is shown that the proposed model is able to capture the inverse Hall-Petch effect. (© 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Ultrasound assisted one-pot, three-components synthesis of pyrimido[1,2-a]benzimidazoles and pyrazolo[3,4-b]pyridines: A new access via phenylsulfone synthon

A simple, facile, efficient and three-components procedure for the synthesis of pyrimido[1,2-a]benzimidazoles and pyrazolo[3,4-b]pyridines utilizing phenylsulfone synthon, under ultrasonic irradiation was developed.     

Application of computer algebra to Jones polynomials

In this paper we apply computer algebra (Maple) techniques to calculate Jones polynomial of graphs of K(2,q)-Torus knots. For this purpose, a computer program was developed. When a positive integer q is given, the program calculate Jones polynomial of graph of K(2,q)-Torus knots.     

Influence of Cyclodextrin Complexation on the Physicochemical and Biopharmaceutical Properties of Ketoconazole

The effects of hydroxypropyl-β-cyclodextrin and methyl-β-cyclodextrin on the solubility of ketoconazole were studied. Products were prepared by physical mixing, kneading and spray-drying methods in four molecular ratios. Kneaded products in a ratio of drug: cyclodextrin (1:2) and spray-dried products showed the highest dissolution rate. Phase solubility diagrams of ketoconazole with these cyclodextrins at 25,°C in water and simulated intestinal medium were constructed. A solubility diagram of A_L type was obtained with hydroxypropyl-β-cyclodextrin, and A_P type with methyl-β-cyclodextrin. The complexes were characterized by thermal methods (DSC, TG, DTG and DTA). Multicomponent systems were prepared with tartaric acid. The effects of water-soluble polymers, e.g., polyvinylpyrrolidone, on the aqueous solubility of ketoconazole were investigated. The particle size of ketoconazole (70 ～ μm) is reduced to 12 μm by the preparation of spray-dried products. As the solubilty in water increased, the partition coefficient, surface tension and wetting angle values decreased. Ketoconazole needed more energy for dissolution compared to the products. In order to examine complex formation thermal methods were used.     

Formulation of Quaternized Aminated Chitosan Nanoparticles for Efficient Encapsulation and Slow Release of Curcumin

An effective drug nanocarrier was developed on the basis of a quaternized aminated chitosan (Q-AmCs) derivative for the efficient encapsulation and slow release of the curcumin (Cur)-drug. A simple ionic gelation method was conducted to formulate Q-AmCs nanoparticles (NPs), using different ratios of sodium tripolyphosphate (TPP) as an ionic crosslinker. Various characterization tools were employed to investigate the structure, surface morphology, and thermal properties of the formulated nanoparticles. The formulated Q-AmCs NPs displayed a smaller particle size of 162 ± 9.10 nm, and higher surface positive charges, with a maximum potential of +48.3 mV, compared to native aminated chitosan (AmCs) NPs (231 ± 7.14 nm, +32.8 mV). The Cur-drug encapsulation efficiency was greatly improved and reached a maximum value of 94.4 ± 0.91%, compared to 75.0 ± 1.13% for AmCs NPs. Moreover, the in vitro Cur-release profile was investigated under the conditions of simulated gastric fluid [SGF; pH 1.2] and simulated colon fluid [SCF; pH 7.4]. For Q-AmCs NPs, the Cur-release rate was meaningfully decreased, and recorded a cumulative release value of 54.0% at pH 7.4, compared to 73.0% for AmCs NPs. The formulated nanoparticles exhibited acceptable biocompatibility and biodegradability. These findings emphasize that Q-AmCs NPs have an outstanding potential for the delivery and slow release of anticancer drugs.     

Three novel Cu(II), Cd(II) and Cr(III) complexes of 6−Methylpyridine−2−carboxylic acid with thiocyanate: Synthesis,crystal structures,DFT calculations,molecular docking and α-Glucosidase inhibition studies

Novel complexes of 6?methylpyridine?2?carboxylic acid and thiocyanate {[Cu(NCS)(6-mpa)₂], (1); [Cd(NCS)(6-mpa)]_n, (2); [Cr(NCS)(6-mpa)₂·H₂O], (3)} were synthesized, and their structures were characterized by XRD analysis, FT–IR and UV–Vis spectroscopic techniques. The inhibitory activities of the synthesized complexes (1–3) on α-glucosidase were determined by using genistein reference compound. Furthermore, the optimized geometry and vibrational harmonic frequencies for the complexes 1–3 were obtained by DFT/HSEh1PBE/6–311G(d,p)/LanL2DZ level. Electronic spectral properties were examined by using TD-DFT/HSEh1PBE/6–311G(d,p)/LanL2DZ level with CPCM model. Additionally, major contributions to the electronic transitions were determined via Swizard program. The refractive index, linear optical and non?nonlinear optical parameters of the complexes 1–3 were investigated at HSEh1PBE/6–311G(d,p) level. The docking studies of the complexes 1–3 to the binding site of the target protein (the template structure S. cerevisiae isomaltase are fulfilled. Lastly, natural bond orbital analysis was used to investigate inter- and intra-molecular bonding and interaction among bonds.     

Study on the characterization of lead (II) biosorption by fungus <Emphasis Type="Italic">Aspergillus parasiticus</Emphasis>

The lead (II) biosorption potential of Aspergillus parasiticus fungal biomass has been investigated in a batch system. The initial pH, biosorbent dosage, contact time, initial metal ion concentrations and temperature were studied to optimize the biosorption conditions. The maximum lead (II) biosorption capacity of the fungal biosorbent was found as 4.02 × 10⁻⁴ mol g⁻¹ at pH 5.0 and 20°C. The biosorption equilibrium was reached in 70 min. Equilibrium biosorption data were followed by the Langmuir, Freundlich and Dubinin-Radushkevich (D-R) isotherm models. In regeneration experiments, no significant loss of sorption performance was observed during four biosorption-desorption cycles. The interactions between lead (II) ions and biosorbent were also examined by FTIR and EDAX analysis. The results revealed that biosorption process could be described by ion exchange as dominant mechanism as well as complexation for this biosorbent. The ion exchange mechanism was confirmed by E value obtained from D-R isotherm model as well.     

Gold nanoparticle included graphene oxide modified electrode: Picomole detection of metal ions in seawater by stripping voltammetry

We obtained a gold nanomaterial/graphene oxide-modified glassy carbon electrode and characterized it using transmission electron microscope, scanning electron microscope, cyclic voltammetry (CV), and X-ray photoelectron spectroscopy techniques. A response of the electrode using square wave anodic stripping voltammetry for Pb²⁺, Cu²⁺, and Hg²⁺ was found linear in the range from 1 × 10^–7 to 1 × 10^–11 M. The detection limits of Pb²⁺, Cu²⁺ and Hg²⁺ were 0.14, 0.5 and 1.2 pM, respectively. The method was applied to the simultaneous determination of Pb²⁺, Cu²⁺ and Hg²⁺ in seawater samples from a coastal region of Anatolia, and the results corresponded well with the values obtained by inductively coupled plasma-optical emission spectroscopy.     

Radical-scavenging activity of glutathione,chitin derivatives and their combination

Since chitosan and its amino-, cinnamo- or cinnamo-amino- derivatives are acid-soluble, the effect of acetic acid on hyaluronan (HA) macromolecules degraded by Cu(II) ions and ascorbate was examined to produce reactive oxygen species (ROS). Further, the effects of glutathione (GSH), chitosan and its derivatives, added individually or in combination, on the quenching of ROS and ABTS^˙+ cation radical were examined using rotational viscometry and ABTS assay, respectively. The results of the rotational viscometry indicated a rapid degradation of HA by ROS after the addition of acetic acid. Chitosan and its derivatives moderately decreased the rate of HA degradation, while GSH decreased the rate of HA degradation more significantly. Moreover, GSH enhanced the protection of HA macromolecules against their degradation in the presence of chitosan or its derivatives. The results of the ABTS assay confirmed the results of the rotational viscometry. The GSH in the combination with chitosan and its derivatives reduced ABTS^˙+ more intensively than when added individually.