Hardness and refractive index of Ca–Si–O–N glasses

Vickers hardness and refractive index was determined for Ca–Si–O–N glasses with 14.6–58 e/o N and 19–42 e/o Ca. By applying slow cooling rates, transparent glasses were obtained for compositions near Ca_9.94Si₁₀O_17.73N_8.14, while the majority of the glasses were opaque due to small inclusions of elemental Si and/or Ca-silicide. Determined glass densities varied between 2.80 and 3.25 g/cm³. Hardness was found to vary from 7.3 to 10.1 GPa at a load of 500 g and, respectively increase and decrease linearly with N and Ca content. The refractive index was found to increase linearly with N content from 1.62 to 1.95 and showed no significant dependence on Ca content.     

A novel and simple method for finding the heterogeneity of adsorbents on the basis of adsorption kinetic data

The heterogeneity of adsorbent was characterized by a novel and simple method that uses adsorption kinetic data from solution. On the basis of different simulated adsorption kinetic data for heterogeneous adsorbents with two different adsorption sites, it was found that there is a deviation from linearity in pseudo-second-order adsorption kinetic models. The patterns of obtained diagrams (t/qt vs t) shows five main classes of adsorption. On the basis of this novel and simple method it is possible to show that the surface of adsorbents is homogeneous or heterogeneous, and in the case of heterogeneous surfaces it is possible to find the differences between adsorption sites. For finding kinetic constants of adsorption on heterogeneous surfaces with two different sites, a new equation was presented and called the two-site pseudo-second-order (TS-PSO) model. Finally, some experimental kinetic data of adsorption were analyzed by the new method.     

A computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with HCN and HNC

Quantum calculations at the MP2/cc-pVTZ have been used to examine 1:1 and 1:2 complexes between O₂NX (X = Cl, Br) with HCN and HNC moieties. The interaction of the lone pair of the HCN(HNC) with the σ-hole and π-hole of O₂NX molecules and hydrogen bonding between lone pairs of X and O of O₂NX with H of HCN and HNC have been considered in 1:1 complexes. The 1:1 complexes can easily be differentiated using the stretching frequency of the N–X bond. Thus, those complexes with σ-hole and H···O₂NX interactions show a blue shift of the N-X bond stretching while a red shift is observed in the complexes along the π-hole and H···XNO₂ interactions. In the 1:2 complexes, the cooperative and diminutive energetic effects have been analyzed using the many-body interaction energies. The nature of the interactions has been characterized with the Atoms in Molecules (AIM) and Natural Bond Orbital (NBO) methodologies. Stabilization energies of 1:1 and 1:2 complexes including the variation of the zero-point vibrational energy (ΔZPVE) are in the range 3–9 kJ mol^?1 and 21–40 kJ mol^?1, respectively.     

Effect of surface polarity on wettability and friction coefficient of silicone rubber/poly(acrylic acid) hydrogel composite

Water absorption, surface energetic, and friction coefficient of filled silicone rubber composites containing different amounts of a superadsorbent hydrogel, poly(acrylic acid) (PAA), were investigated. Measurements were performed in two different time windows, 1 and 5 weeks, to study the effect of hydration time on surface polarity of the samples. It was shown that water absorption increased consistently with hydrogel content and that prolongation of hydration time led to a marked increase in surface tension and polarity. Friction, as measured by a solid–solid contact method in phosphate buffer saline, showed strong dependence on polarity of the composite surface. Results demonstrate that the surface of the composite continued to evolve after the bulk had reached equilibrium swelling and the surface tension reached that of PAA after 5 weeks of hydration time.     

Synthesis of Novel 1‐(Benzo[d]thiazol‐2‐yl)‐1H‐pyrrol‐2(5H)‐ones

The titled products comprising of two mutually merged bioactive nucleuses, 2‐aminobenzo[d]thiazole and 2,5‐dihydropyrrole rings, were obtained from the reaction between dialkyl acetylenedicarboxylates and alkyl 2‐(benzo[d]thiazol‐2‐yl)amino‐2‐oxoacetates in the presence of triphenylphosphine at RT.     

Uptake monitoring of anilines and phenols using modified zeolites

Uptake monitoring of a group of environmentally important phenolic and aniline compounds including aniline, phenol, 4-methylaniline, 4-aminophenol, 2-aminophenol, 4-nitrophenol, 2-nitrophenol and 2-methyl-4-nitrophenol was carried out using micellar electrokinetic capillary chromatography. For the removal of tested pollutants, the natural zeolites natrolite and clinoptilolite were examined in which the latter showed better uptakes ranging from 45 to 64% of pollutants from aqueous solution in 4 h. Modification of zeolites with cyclodextrins (CDs), especially, α-CD, considerably improves the uptake efficiency to 65-74% for clinoptilolite. The effects of equilibrium time, type and concentration of CDs were also investigated. The versatility of micellar electrokinetic capillary chromatography was shown for this type of study owing to its speed, resolution ability, and simplicity.     

Spreading of triple line and dynamics of bubble growth inside nanoparticle dispersions on top of a substrate plate

This work investigates the feasibility of engineering surface wettability by using different nanoparticles. As an illustration, detailed formation of gas bubbles on top of a stainless steel substrate plate in a quiescent pool of aqueous gold and alumina nanofluids is studied. The presence of nanoparticles is shown to be able to modify the dynamics of triple line and bubble growth significantly. An early pinning of the bubble triple line is observed and a larger bubble contact angle is found for bubbles growing in a gold nanofluid, whereas an opposite phenomenon is observed for bubbles growing in an alumina nanofluid compared to those of pure water. Other bubble parameters such as departure volume, bubble frequency, and waiting time of bubble formation are also affected by the presence of nanoparticles. The variation of solid surface tensions due to the existence of nanoparticles and the resultant force at the triple line should be responsible for such differences. Such results illustrate the big potential of nanoparticle in engineering surface wettability of a solid-liquid-gas system.     

Electrokinetic transport through nanochannels

This article presents a numerical study of the electrokinetic transport phenomena (electroosmosis and electrophoresis) in a three-dimensional nanochannel with a circular cross-section. Due to the nanometer dimensions, the Boltzmann distribution of the ions is not valid in the nanochannels. Therefore, the conventional theories of electrokinetic flow through the microchannels such as Poisson-Boltzmann equation and Helmholtz-Smoluchowski slip velocity approach are no longer applicable. In the current study, a set of coupled partial differential equations including Poisson-Nernst-Plank equation, Navier-Stokes, and continuity equations is solved to find the electric potential field, ionic concentration field, and the velocity field in the three-dimensional nanochannel. The effects of surface electric charge and the radius of nanochannel on the electric potential, liquid flow, and ionic transport are investigated. Unlike the microchannels, the electric potential field, ionic concentration field, and velocity field are strongly size-dependent in nanochannels. The electric potential gradient along the nanochannel also depends on the surface electric charge of the nanochannel. More counter ions than the coions are transported through the nanochannel. The ionic concentration enrichment at the entrance and the exit of the nanochannel is completely evident from the simulation results. The study also shows that the flow velocity in the nanochannel is higher when the surface electric charge is stronger or the radius of the nanochannel is larger.     

HNO(H<Subscript>2</Subscript>O)<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript> (<Emphasis Type="Italic">n</Emphasis> = 1–4) clusters: a theoretical study

The geometrical structure, binding energy, and vibrational spectra of small clusters of nitrosyl hydride (HNO) and water molecules, HNO(H₂O) _n , where (n = 1–4), have been investigated at the MP2 level of theory, using 6-311++G(2d,2p) basis set. We located three dimers, six trimers, nine tetramers, and three pentamers at the MP2/6-311++G(2d,2p) computational level. Particular attention is given to existence and magnitude of NH···O blue-shifting hydrogen bonds. Blue shifts of the NH stretching frequency upon complex formation in the ranges between 28 and 151 cm⁻¹ is predicted. Cooperative effect in terms of stabilization energy along with the many-body interaction energies analysis was performed for the studied clusters. The Atoms in Molecules (AIM) theory was also applied to explain the nature of the complexes.