One-pot synthesis of functionalized hydantoin derivatives via a four-component reaction between an amine, an arylsulfonyl isocyanate and an alkyl propiolate or dialkyl acetylenedicarboxylate in the presence of triphenylphosphine

An effective route to functionalized hydantoin derivatives is described, involving the reaction of a urea derivative resulting from the addition of a primary amine to an arylsulfonyl isocyanate, and an alkyl propiolate or dialkyl acetylenedicarboxylate in the presence of triphenylphosphine. The reactive 1:1 intermediate obtained from the addition of triphenylphosphine to the alkyl propiolate or dialkyl acetylenedicarboxylate was trapped by NH-acids such as the urea derivative to produce functionalized hydantoin derivatives.     

Effects of deformability of RBCs on their dynamics and blood flow passing through a stenosed microvessel: an immersed boundary-lattice Boltzmann approach

In this paper, the motion of high deformable (healthy) and low deformable (sick) red blood cells in a microvessel with and without stenosis is simulated using a combined lattice Boltzmann-immersed boundary method. The RBC is considered as neo-Hookean elastic membrane with bending resistance. The motion and deformation of the RBC under different values of the Reynolds number are evaluated. In addition, the variations of blood flow resistance and time-averaged pressure due to the motion and deformation of the RBC are assessed. It was found that a healthy RBC moves faster than a sick one. The apparent viscosity and blood flow resistance are greater for the case involving the sick RBC. Blood pressure at the presence of stenosis and low deformable RBC increases, which is thought of as the reason of many serious diseases including cardiovascular diseases. As the Re number increases, the RBC deforms further and moves easier and faster through the stenosis. The results of this study were compared to the available experimental and numerical results, and good agreements were observed.     

Nontrivial tensile behavior of rutile TiO<Subscript>2</Subscript> nanowires: a molecular dynamics study

In this paper, we study the tensile behavior of cylindrical rutile TiO₂ nanowires, employing molecular dynamics (MD) simulation technique. The third-generation charge optimized many-body (COMB3) has been used for interatomic potential modeling. The influence of temperature and nanowire diameter on Young’s modulus is investigated. Our simulations exhibit the anisotropic behavior of Young’s modulus as a function of diameter for different crystallographic orientations. Although our results are in good accord with the existing results in [1 0 0] direction, Young’s modulus adds up monotonically with increasing the cross-sectional diameter of nanowire in [0 0 1] direction. It is found that Young’s modulus of the nanowires are lower (higher) than the bulk value for [0 0 1] ([1 0 0]) direction. Furthermore, simulation results also indicate that Young’s modulus of rutile TiO₂ nanowire increases as a function of temperature for a given diameter, unexpectedly. The obtained results may be useful in the field of nanotechnology for optimizing mechanical performance to gain specific applications.     

On the reduction of the normality conditions in equality-constrained optimization problems in mechanics

A large class of problems in mechanics leads to the minimization of an objective function under equality constraints. In fact, inequality constraints can always be transformed into equality constraints by means of slack variables. The classical approach to solve equality-constrained problems relies on Lagrange multipliers, whose first-order normality conditions (FONC) lead to a system of nonlinear algebraic equations. This system of equations involves as many equations as unknowns, composed of the design variables and Lagrange multipliers, and hence, is amenable to a host of solution methods. In this paper, two methods to eliminate the Lagrange multipliers are reported, by which a reduced system of normality conditions is obtained. Reduction is conducted here either symbolically or numerically using an isotropic orthogonal complement L of the Jacobian matrix of the equality constraints. The relations thus resulting are cast into what is termed the dual form of the FONC. When the problem allows for symbolic calculations, a semi-graphical approach is applied, which leads to the global optimum of the problem at hand. However, the main novelty of the paper lies in an algorithm that returns the stationary points of a constrained optimization problem without requiring the closed-form expressions of the dual form of the FONC. Moreover, numerically efficient and stable procedures are given for the intermediate computational steps. The application of this algorithm is demonstrated with three examples from mechanics.     

Electrical properties of a-Ge<Subscript>x</Subscript>Se<Subscript>100-<Emphasis Type="Italic">x</Emphasis></Subscript>

In general, the conductivity in chalcogenide glasses at higher temperatures is dominated by band conduction (DC conduction). But, at lower temperatures, hopping conduction dominates over band conduction. A study at lower temperature can, eventually, provide useful information about the conduction mechanism and the defect states in the material. Therefore, the study of electrical properties of Ge_xSe_100-x in the lower temperature region (room temperature) is interesting. Temperature and frequency dependence of Ge_xSe_{100-x (x} = 15, 20 and 25) have been studied over different range of temperatures and frequencies. An agreement between experimental and theoretical results suggested that the behaviour of germanium selenium system (Ge_xSe_100-x ) have been successfully explained by correlated barrier hopping (CBH) model.     

Synthesis of dialkyl 2,5-dihydro-5-oxo-1,2-azaphosphole-3,4-dicarboxylates

The adducts produced in the reaction between triphenylphosphine and dialkyl acetylenedicarboxylates were trapped by arylsulfonyl isocyanates to produce dialkyl 2,5-dihydro-5-oxo-1,2-azaphosphole-3,4-dicarboxylates in good yields.     

First anionic 1,10-phenanthroline-2,9-dicarboxylate containing metal complex obtained from a novel 1:1 proton-transfer compound: synthesis,characterization, crystal structure,and solution studies

The new 1,10-phenanthroline containing 1:1 proton-transfer compound LH(2), [pyda.H(2)](2+)[phendc](2-), was synthesized from the reaction of 2,6-pyridinediamine, pyda, and 1,10-phenanthroline-2,9-dicarboxylic acid, phendc.H(2), and characterized by elemental analysis, ES-Ms, IR, (1)H, (13)C NMR, and UV/vis spectroscopies. Subsequently, the first example of [phendc](2)(-) containing anionic complex [pyda.H](2)[Co(phendc)(2)].10H(2)O, was prepared, using the above novel proton-transfer compound, and structurally characterized by single-crystal X-ray diffraction. The complex crystallizes in the space group P2(1)/n of the monoclinic system with four molecules in a unit cell of dimensions a = 11.877(3) A, b = 31.473(9) A, c = 12.915(4) A, and beta = 116.223(5) degrees. The structure has been refined to a final value for the crystallographic R factor of 0.0524 based on 9021 observed independent reflections. The complexation reactions of pyda, phendc.H(2), and LH(2) with H(+) as well as LH(2) with Co(II) in aqueous solution were investigated by potentiometric pH titrations, and the equilibrium constants for all major complexes formed are described. The results are presented in the form of distribution diagrams revealing the concentrations of individual complex species as a function of pH. The results revealed that, at a pH range of 5.2-6.2, the major complex species is [(pyda.H)](2)[Co(phendc)(2)], similar to the isolated crystalline complex.     

Ammonia fiber expansion pretreatment and enzymatic hydrolysis on two different growth stages of reed canarygrass

Plant materials from the vegetative growth stage of reed canarygrass and the seed stage of reed canarygrass are pretreated by ammonia fiber expansion (AFEX) and enzymatically hydrolyzed using 15 filter paper units (FPU) cellulase/g glucan to evaluate glucose and xylose yields. Percent conversions of glucose and xylose, effects of temperature and ammonia loading, and hydrolysis profiles are analyzed to determine the most effective AFEX treatment condition for each of the selected materials. The controls used in this study were untreated samples of each biomass material. All pretreatment conditions tested enhanced enzyme digestibility and improved sugar conversions for reed canarygrass compared with their untreated counterparts. Based on 168 h hydrolysis results using 15 FPU Spezyme CP cellulase/g glucan the most effective AFEX treatment conditions were determined as: vegetative growth stage of reed canarygrass--100 degrees C, 60% moisture content, 1.2:1 kg ammonia/kg of dry matter (86% glucose and 78% xylose) and seed stage of reed canarygrass--100 degrees C, 60% moisture content, 0.8:1 kg ammonia/kg of dry matter (89% glucose and 81% xylose). Supplementation by commercial Multifect 720 xylanase along with cellulase further increased both glucose and xylose yields by 10-12% at the most effective AFEX conditions.     

Bond dissociation of the dipeptide dialanine and its derivative alanine anhydride induced by low energy electrons

Dissociative electron attachment to dialanine and alanine anhydride has been studied in the gas phase utilizing a double focusing two sector field mass spectrometer. We show that low-energy electrons (i.e., electrons with kinetic energies from near zero up to 13 eV) attach to these molecules and subsequently dissociate to form a number of anionic fragments. Anion efficiency curves are recorded for the most abundant anions by measuring the ion yield as a function of the incident electron energy. The present experiments show that as for single amino acids (M), e.g., glycine, alanine, valine, and proline, the dehydrogenated closed shell anion (M-H)(-) is the most dominant reaction product. The interpretation of the experiments is aided by quantum chemical calculations based on density functional theory, by which the electrostatic potential and molecular orbitals are calculated and the initial electron attachment process prior to dissociation is investigated.     

An imprinted polymer for removal of Cd<Superscript>2+</Superscript> from water samples: Optimization of adsorption and recovery steps by experimental design

A new ion-imprinted polymer（ⅡP） was synthesized by copolymerization of 4-vinylpyridine（monomer）, ethyleneglycoldimethacrylate（cross-linker） and 2,2-azobis-isobutyronitrile（initiator） in the presence of Cd²⁺ and quinaldic acid（complexing agent）.It was found that the adsorption capacity of IIP and blank polymer were 45.0 and 6.2 mg g^-1, respectively.The relative selectivity coefficients of the imprinted polymer for different binary mixture were also calculated. Compared to non-imprinted polymer（NIP）,theⅡP had higher selectivity for Cd（Ⅱ）.TheⅡP was used as a sorbent for cadmium extraction from water samples by using a simple batch extraction procedure.The effect of different parameters on Cd²⁺ extraction and its recovery from theⅡP were evaluated and optimized by using experimental design methodology.The optimized adsorption/desorption procedure was applied for cadmium removal from the real water samples.The obtained recoveries proved that thisⅡP could be used for removal of trace cadmium ions from water samples.