Unique and multiple PHAM series solutions of a class of nonlinear reactive transport model

The purpose of this paper is to visit a class of nonlinear reactive transport model in the case including advective and diffusive transport with the Michaelis-Menten reaction term. We apply the method so-called predictor homotopy analysis method (PHAM) which has been recently proposed to predict multiplicity of solutions of nonlinear BVPs. Consequently two consequential matters are indicated which confirms the authority of PHAM to identify multiple solutions: (i) The Talylor series solutions are improved by the so-called convergence-controller parameter (ii) The possibility of existence of multiple solutions is discovered in some cases for the model.     

Composition of essential oil and biological activity of extracts of Viola odorata L. from central Iran

Essential oil composition of the leaves of Viola odorata L. growing wild in Kashan, central Iran, was extracted by hydro distillation-solvent extraction method and analysed using GC-MS technique. The analysis revealed the presence of 25 identified compounds, representing 92.77% of the oil with butyl-2-ethylhexylphthalate (30.10%) and 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone (12.03%) being the two main components. Several components were identified for the first time in this chemotype of V. odorata. Antioxidant and antibacterial activities of the oil, methanol and chloroform extracts were also evaluated for the first time in this research work.     

Characterization of a hierarchical network of hyaluronic acid/gelatin composite for use as a smart injectable biomaterial

Hybrid HA/Ge hydrogel particles are embedded in a secondary HA network to improve their structural integrity. The internal microstructure of the particles is imaged through TEM. CSLM is used to identify the location of the Ge molecules in the microgels. Through indentation tests, the Young's modulus of the individual particles is found to be 22 ± 2.5 kPa. The overall shear modulus of the composite is 75 ± 15 Pa at 1 Hz. The mechanical properties of the substrate are found to be viable for cell adhesion. The particles' diameter at pH = 8 is twice that at pH = 5. The pH sensitivity is found to be appropriate for smart drug delivery. Based on their mechanical and structural properties, HA-Ge hierarchical materials may be well suited for use as injectable biomaterials for tissue reconstruction.     

Synthesis, X-ray structure, electrochemistry, and theoretical studies of palladium(II) complex with a tetradentate bis(quinoline-2-carboxamide) ligand

The title complex [Pd(Me₂bqb)] (1), [Me₂bqb^2?C?=?1,2-bis(quinoline-2-carboxamide)-4,5-dimethyl-benzene dianion], has been synthesized and characterized by elemental analyses and spectroscopic methods, and the crystal and molecular structure of [Pd(Me₂bqb)] has been determined by X-ray crystallography. The complex exhibits distorted square-planar PdN4 coordination geometry with two short and two long Pd?CN bonds (Pd?CN ~1.957 and ~2.095 ?, respectively). In addition to the molecular geometry from X-ray experiment, theoretical studies have been carried out on the structure of the complex at the density functional theory (DFT-B3LYP) level in conjunction with effective core potential basis set (LANL2DZ) for Pd atom and 6-311++G(d,p) basis set for N, O, C and H atoms. Electrochemical studies in CH₂Cl₂ solution revealed A reversible redox process corresponding to the Pd^II/Pd^III couple with E _1/2 at 0.924?V (vs. SCE).     

Semi-empirical study of ortho-cresol photo degradation in manganese-doped zinc oxide nanoparticles suspensions

ABSTRACT: The optimization processes of photo degradation are complicated and expensive when it is performed with traditional methods such as one variable at a time. In this research, the condition of ortho-cresol (o-cresol) photo degradation was optimized by using a semi empirical method. First of all, the experiments were designed with four effective factors including irradiation time, pH, photo catalyst's amount, o-cresol concentration and photo degradation % as response by response surface methodology (RSM). The RSM used central composite design (CCD) method consists of 30 runs to obtain the actual responses. The actual responses were fitted with the second order algebraic polynomial equation to select a model (suggested model). The suggested model was validated by a few numbers of excellent statistical evidences in analysis of variance (ANOVA). The used evidences include high Fvalue (143.12), very low P-value (<0.0001), non-significant lack of fit, the determination coefficient (R2 = 0.99) and the adequate precision (47.067). To visualize the optimum, the validated model simulated the condition of variables and response (photo degradation %) by a few number of three dimensional plots (3D). To confirm the model, the optimums were performed in laboratory. The results of performed experiments were quite close to the predicted values. In conclusion, the study indicated that the model is successful to simulate the optimum condition of o-cresol photo degradation under visible-light irradiation by manganese doped ZnO nanoparticles.     

In vitro bioactivity of essential oils and methanol extracts of Salvia reuterana from Iran

The chemical composition of the essential oils, antioxidant activity (DPPH and beta-carotene/linoleic acid assays) and total phenolic content (Foline-Ciocalteu) of the flowers and leaves of Salvia reuterana were determined. Essential oils extracted from the flowers and leaves by hydrodistillation were analyzed by GC and GC/MS. Forty-four constituents, representing 99.7-99.9% of the oils, were identified. The major components were germacrene D, benzoic acid hexyl ester, bicyclogermacrene, beta-gurjunene and ishwarene, constituting 33.7-31.9% of the oils. The highest radical-scavenging activity (DPPH test) was shown by the methanol extract of the flowers (IC50 = 77.6 microg/mL). In the beta-carotene/linoleic acid assay, the methanol extract of the leaves showed the highest inhibition (40.3%) which was only slightly lower than that shown by BHT (82.9%). The total phenolic contents of the methanol extracts of the flowers and leaves as gallic acid equivalents were 81.4 and 88.3 microg/mg, respectively. The plant also showed good antimicrobial activity against three strains of tested microorganisms.     

Determination of complex modes in photonic crystal waveguides using the phase variation in characteristic coefficients

An efficient frequency-domain method, the phase variation monitoring (PVM) method, is proposed to determine the electromagnetic eigenmodes in two-dimensional photonic crystal waveguides. The proposed method is based on monitoring the reflection and transmission coefficients of incident plane waves. It is successfully applied to an illustrative line-defect photonic crystal waveguide and proved to be capable of calculating the in-plane leakage through the finite-size photonic crystal surrounding the line-defect. Calculation of the leakage loss is not only important for proper understanding of wave propagation within the defect but also for its significant role in applications of photonic structures.     

Tautomerism,dynamic properties and level crossing in 2‐(pyridin‐2‐yl) furan‐3‐ol by density functional theory and natural bond orbital analysis

2‐(Pyridin‐2‐yl)furan‐3‐ol (PYFO, T1) and (2E)‐2‐(pyridin‐2(1H)‐ylidene)furan‐3(2H)‐one (PYFO, T2) were considered to study their tautomerism interconversions, relative rotations of rings, OH bond rotations, and possibility of crossing between those energy surfaces using density functional theory methods at the Becke, three‐parameter, Lee–Yang–Parr/6‐311++G** level of theory. The optimized structures of both tautomers and the transition state of tautomerism are completely planar. A study of tautomerism in PYFO shows that T1 tautomer is about 24.38 kJ/mol more stable than T2. The rate constants of tautomerism interconversion for converting T1 to T2 is 1.98 × 10⁸ M^–1 s^–1 and for converting T2 to T1 is 3.70 × 10¹² M^–1 s^–1 at room temperature that show the possibility of this tautomerism with high rate at ambient temperature. Rotation of OH bond in T1 shows two minimum (at 0° (global minimum) and 180° (local minimum)) and a transition state at 110° (and 265°) with 47.10 kJ/mol barrier energy. Relative rotation of rings shows global minimum at 0° for both tautomers and local minimum at 154° and 206° for T1 and 180° for T2. The barrier energy for ring rotation of T1 was observed at 90° and 270° with 63.69 kJ/mol height and for T2 was observed at 120 with 170.86 kJ/mol height. Interestingly, the energy levels of ring rotations for T1 and T2 are the same and crossing between them was observed. Therefore, although these two potentials do not have the same symmetries, because of the crossing between their energy level, crossing is not avoided. Copyright © 2011 John Wiley & Sons, Ltd.     

Ultrasound-assisted synthesis of aromatic 1,2-diketones from oximinoketones under neutral conditions in aqueous media

We report a convenient, neutral, and facile methodology for the synthesis of aromatic 1,2-diketones from the corresponding oximinoketones in the presence of I₂/SDS/water system under ultrasound-assisted conditions. Furthermore, a series of compounds were synthesized and characterized by melting point, IR, NMR, MS, and elemental analysis. Utilization of easy reaction conditions, very high to excellent yields, and short reaction times makes this manipulation potentially very useful.     

Ultrasound-promoted an efficient method for one-pot synthesis of 2-amino-4,6-diphenylnicotinonitriles in water: a rapid procedure without catalyst

A green and convenient approach to the synthesis of 2-amino-4,6-diphenylnicotinonitriles via four-component reaction of malononitrile, aromatic aldehydes, acetophenone derivatives and ammonium acetate in water under ultrasound irradiation is described. The combinatorial synthesis was achieved for this methodology with applying ultrasound irradiation while making use of water as green solvent. In comparison to conventional methods, experimental simplicity, good functional group tolerance, excellent yields, short routine, and selectivity without the need for a transition metal or base catalyst are prominent features of this sonocatalyzed procedure.