Comparing the Effect of Micro- and Nano-Scale Silica on the Rheological,Dynamic Mechanical Properties and Flame Resistance of Nylon 6,6

Nylon 6,6 micro- and nano-silica composites were prepared by melt processing using a twin-screw extruder. Three nanocomposites containing 4, 8, and 12 wt.% of nanosilica were prepared. In order to compare the effect of size, a microcomposite containing 4 wt.% of micron-size silica was also prepared. The effects of particle type (micro- and nano-size) on the dynamic thermomechanical and rheological properties, morphology, and flame resistance of the composites were examined. The dynamic thermomechanical properties (DMTA), scanning electron microscopy (SEM), transmission electron microscopy (TEM), dynamic rheometry, thermogravimetry analysis (TGA), and limiting oxygen index (LOI) data are reported. The particles were observed to be dispersed uniformly, but with a different level of coalescence, by means of SEM and TEM. The DMTA results showed that the damping factor peak positions of the nanocomposites at low content of nanofiller shifted more to higher temperature compared to those of nanocomposites containing high concentrations of nanofiller. Dynamic rheometry, using a parallel plate rheometer, showed that the rheological moduli of the nanocomposites increased with increase in nanofiller concentration; however, this increase was greater in the high-frequency region. These results showed that increasing the concentration of nanofiller, and the consequent coalescence effect within the nanocomposites, led to rheological moduli values similar to those of the microcomposite. The TGA and LOI results of the microcomposite and nanocomposite containing 4wt.% of nanosilica showed that nanosilica had a more significant effect to enhance the heat and flame resistance of nylon 6,6 compared to that of micron-sized silica.     

Exploring hydride-π interactions and their tuning by σ-hole bonds: an ab initio study

In the present work, ab initio calculations are performed to investigate the geometry, interaction energy and bonding properties of binary complexes formed between metal-hydrides HMX (M = Be, Mg, Zn and X = H, F, CH₃) and a series of π-acidic heteroaromatic rings. In all the resulting complexes, the heteroaromatic ring acts as a Lewis acid (electron acceptor), while the H atom of the HMX molecule acts as a Lewis base (electron donor). The nature of this interaction, called ‘hydride-π’ interaction, is explored in terms of molecular electrostatic potential, non-covalent interaction, quantum theory of atoms in molecules and natural bond orbital analyses. The results show that the interaction energies of these hydride-π interactions are between ?1.24 and ?2.72 kcal/mol. Furthermore, mutual influence between the hydride-π and halogen- or pnicogen-bonding interactions is studied in complexes in which these interactions coexist. For a given π-acidic ring, the formation of the pnicogen-bonding induces a larger enhancing effect on the strength of hydride-π bond than the halogen-bonding.     

Mutual influence between triel bond and cation–π interactions: an ab initio study

Using ab initio calculations, the cooperative and solvent effects on cation–π and B···N interactions are studied in some model ternary complexes, where these interactions coexist. The nature of the interactions and the mechanism of cooperativity are investigated by means of quantum theory of atoms in molecules (QTAIM), noncovalent interaction (NCI) index and natural bond orbital analysis. The results indicate that all cation–π and B···N binding distances in the ternary complexes are shorter than those of corresponding binary systems. The QTAIM analysis reveals that ternary complexes have higher electron density at their bond critical points relative to the corresponding binary complexes. In addition, according to the QTAIM analysis, the formation of cation–π interaction increases covalency of B···N bonds. The NCI analysis indicates that the cooperative effects in the ternary complexes make a shift in the location of the spike associated with each interaction, which can be regarded as an evidence for the reinforcement of both cation–π and B···N interactions in these systems. Solvent effects on the cooperativity of cation–π and B···N interactions are also investigated.     

Microstructural and mechanical properties of Al-4.5wt% Cu reinforced with alumina nanoparticles by stir casting method

The microstructure and mechanical properties of Al-4.5wt% Cu alloy reinforced with different volume fractions (1.5vol%, 3vol%, and 5vol%) of alumina nanoparticles, fabricated using stir casting method, were investigated. Calculated amounts of alumina nanoparticles (about ?50 nm in size) were ball-milled with aluminum powders in a planetary ball mill for 5 h, and then the packets of milled powders were incorporated into molten Al-4.5wt% Cu alloy. Microstructural studies of the nanocomposites reveal a uniform distribution of alumina nanoparticles in the Al-4.5wt% Cu matrix. The results indicate an outstanding improvement in compression strength and hardness due to the effect of nanoparticle addition. The aging behavior of the composite is also evaluated, indicating that the addition of alumina nanoparticles can accelerate the aging process of the alloy, resulting in higher peak hardness values.     

A DFT study on the possibility of using a single Cu atom incorporated nitrogen-doped graphene as a promising and highly active catalyst for oxidation of CO

Using dispersion-corrected density functional theory (DFT) calculations, a single Cu adatom incorporated nitrogen-doped graphene (CuN₃-Gr) is proposed as a new and highly active noble-metal-free catalyst for carbon monoxide (CO) oxidation reaction. According to our results, the Cu adatom can be stably anchored onto the monovavancy site of the nitrogen-doped graphene, and the resulting large diffusion barrier suggests that the metal clustering is avoided in CuN₃-Gr. Three possible reaction mechanisms for CO oxidation (ie, Eley–Rideal, Langmuir–Hinshelwood, and termolecular Eley–Rideal) are systematically studied. It is found that the activation energy for the rate-determining step of the termolecular Eley–Rideal mechanism is only 0.13 eV, which is much smaller than those of others. The results of this study may provide a useful guideline for the design of highly active and promising single-metal catalysts for the CO oxidation reaction based on graphene.     

Binary biosorption of uranium(VI) and nickel(II) from aqueous solution by Ca-pretreated Cystoseira indica in a fixed-bed column

Simultaneous biosorption of uranium(VI) and nickel(II) ions onto Ca-pretreated Cystoseira indica biomass was studied and compared with single uranium or nickel biosorption in a fixed-bed column. Results of single biosorption showed the breakthrough and exhaustion time increase with the increase of the flow rate and inlet metal concentration for both metal ions. Also, it was observed that there was an optimum flow rate of 1.4 mL min⁻¹ (surface loading of 0.792 cm min⁻¹) for both metal ions in the column. Results from both single and binary systems showed the adsorption capacity of C. indica for both metal ions increases with the increasing inlet concentration of each component and C. indica had a stronger affinity for uranium than nickel ions. The binary system results showed that the presence of the second component affected the adsorption of the first one by C. indica so the antagonistic action was observed. Also, the inhibitory effect of uranium ions on the nickel adsorption was greater than nickel ions on the uranium adsorption. The uranium and nickel breakthrough curves under different conditions were described by the Thomas, Yoon-Nelson and Yan models. Among these models, the Yan model appeared to describe the experimental results better.     

Tuning of pnicogen and chalcogen bonds by an aerogen-bonding interaction: a comparative ab initio study

Using high-level ab initio calculations, the cooperativity effects between an aerogen-bonding and a pnicogen- or chalcogen-bonding interactions are studied in ternary Y···PH₂CN···ZO₃ and Y···SHCN···ZO₃ complexes (Y?=?NH₃, N₂ and Z?=?Ar, Kr, Xe). A detailed analysis of the structures, interaction energies and bonding properties is performed on these systems. For each set of the complexes, a favourable cooperativity is observed between Z···N and P/S···N interactions, especially in complexes involving NH₃ and XeO₃ molecules. It is found that for a given Y or Z, the amount of cooperativity effects in Y···PH₂CN···ZO₃ complexes are important than Y···SHCN···ZO₃ ones. For each ternary complex considered, the effect of a Z···N aerogen bond on a P/S···N bond is more pronounced than that of a P/S···N bond on a Z···N bond. The mechanism of the cooperativity effects in the ternary complexes is studied by electron density difference, quantum theory of atoms in molecules and natural bond orbital analyses. The solvent effects are also studied on the interaction energy and cooperativity of Z···N and P/S···N bonds in the ternary systems.     

Influence of geometry on separation efficiency in a hydrocyclone

A numerical study of the gas–liquid–solid multiphase flow in hydrocyclones is presented. Three models of turbulence, the RNG k–ε model, the Reynolds stress model and Large eddy simulation with the volume of fluid model (VOF) multiphase model for simulating air core are compared in order to predict axial and tangential velocity distributions. This presentation is mainly aimed at identifying an optimal method, used to study effective parameters, based on which, eventually, effect of inlet flow rate variations and body dimension variations such as underflow diameter, overflow diameter and cone angle on the separation performance and pressure drop are investigated. The results are then used in the simulation of particle flow described by the stochastic Lagrangian model. The results suggest that the predicted size classifications are approximately similar to those of RSM and LES methods. Predictions using the RSM model are found in agreement with experimental results with a marginal error within the range of 4 to 8%. Proceeding model validation, parametric studies have been carried out concerning the influence of velocity inlet, particle size and body dimension such as underflow and overflow diameter and cone angle. The predictions demonstrate that the flow fields in the hydrocyclones with different sizes and lengths are different, which yields different performances.     

Effect of mechanical activation of reagents’ mixture on the high-temperature synthesis of Al<Subscript>2</Subscript>O<Subscript>3</Subscript>–TiB<Subscript>2</Subscript> composite powder

A powder mixture of Al/TiO₂/H₃BO₃ = 10/3/6 in molar ratio was used in this study to form the Al₂O₃–TiB₂ ceramic composite via thermite reactions (combustion synthesis). As no combustion synthesis occurred for an unmilled sample in a furnace, the mixture was milled in a planetary ball-mill for various milling times, and the as-milled samples were in situ synthesized in the furnace at a heating rate of 10 °C/min. The differential scanning calorimetry (DSC) measurements were performed with the same heating rate on the unmilled and the as-milled samples to evaluate the influences of the milling on the mechanisms and efficiencies of reactions. Although no combustion synthesis occurred for the unmilled sample in the furnace, two exothermic peaks were detected in its DSC curve after the melting of the Al. For the as-milled samples, significant changes revealed in the DSC curves, suggest that the milling process before the combustion synthesis changed the mechanisms and efficiencies of reactions. In addition, the intensity and the temperature of the exothermic peaks in the DSC curves changed by increasing the milling time. According to the XRD analyses, by enhancing the milling time, the purity of the final products would increase, confirming that the efficiency of the reactions increased. Finally, the microstructures of the as-milled and as-synthesized samples were examined by a SEM, and it was shown that the morphology of the reactant powders was altered by increasing the milling time.