N-butyl-pyridinium tetrafluoroborate as a highly efficient ionic liquid for removal of dibenzothiophene from organic solutions

In this research,1-butyl-pyridinium tetrafluoroborate([C4Py][BF4]-)was prepared by ion exchange method and was characterized by1H-NM R,13C-NM R,and FT-IR techniques.The synthesized ionic liquid w as used for removal of dibenzothiophene as a typical organosulfur pollutant from organic medium.The effect of different parameters on the extraction efficiency w as studied and optimized.At the optimized conditions,97.68%of dibenzothiophene w as extracted from 1 000 mg/L n-hexane solution.The extraction efficiency obtained in this w ork w as higher than the previous reported values.The desulfurization reaction w as kinetically follow ed the second order mechanism.The ionic liquid w as reusable and after four regeneration cycles 97%of its original extraction efficiency w as retained.     

Sodium affinity of caffeine and adenine: the effect of microsolvation and electrostatic field of solvent on the sodium affinity

The sodium affinity (SA) of caffeine (CAF), adenine (AD) and their microsolvated clusters containing one X molecule (CAF-X and AD-X; X = H₂O, NH₃, H₂S and HF) has been calculated in the gas phase and water, separately. The density functional theory (DFT) employing CAM-B3LYP functional has been used for all of the calculations in this work. The solvent was modelled by the polarised continuum model (PCM) which considers the electrostatic field of solvent on solute. The calculated SA of [CAF-X] and [AD-X] was higher than that of CAF and AD in the gas phase, respectively, which showed that the microsolvation of molecules in the gas phase could be used for changing the tendency of molecules for binding to Na⁺. Also, it was observed that the electrostatic effect of solvent decreases the SA of the species compared to the gas phase, considerably. The symmetry adapted perturbation theory (SAPT) calculations were also used to interpret the change in the SA of CAF and AD due to the clustering with one X molecule in the gas phase. In addition, there is a detailed study on the position of Na⁺ relative to AD and CAF structures in different conditions including gas phase, microsolvation and electrostatic field of solvent in this work.     

Manipulating the degradation rate of PVA nanoparticles by a novel chemical‐free method

The high water solubility of poly (vinyl alcohol) (PVA) is one of the challenging problems in its application. In order to rectify this problem, PVA needs to be crosslinked. Freeze‐thawing in solid state as a novel physical crosslinking method was employed for enhancement the stability of PVA nanoparticles in aqueous solutions during this study. PVA nanoparticles were successfully prepared by electrospraying and electrospray conditions were optimized in the view points of polymer concentration and solvent system. The morphology of nanoparticles was tailored from collapsed particles and mixture of particles/fibers to spherical particle by manipulating of polymer solution concentration and solvent system. After preparation of PVA nanoparticles in optimum condition, they were frozen at ?20°C and subsequently thawed at 25°C for different cycles of 1, 2, and 3. Field‐emission scanning electron microscope (FE‐SEM), Fourier‐transform infrared (FTIR), X‐ray diffraction (XRD), differential scanning calorimeter (DSC), and biodegradation were used to evaluate the effect of freeze‐thawing on properties of PVA nanoparticles. FE‐SEM showed the spherical morphology of the PVA nanoparticles with sizes ranging from 200 to 300 nm. The FTIR spectroscopy indicated that the crystallinity of PVA nanoparticles increases after freeze‐thawing process. Moreover, by increasing the number of cycles, degree of crystallinity of nanoparticles increases. The XRD and DSC analysis of PVA nanoparticles again demonstrated the increasing of crystallinity of nanoparticles after freeze‐thawing process. The biodegradation behavior of PVA nanoparticles after freeze‐thawing exhibited the decreasing of degradation rate by increasing the number of cycles. Our overall results present a solvent‐less and safe method for crosslinking of PVA nanoparticles in solid state, which make it suitable for biomedical applications.     

Mixed convection of a nanofluid in a three-dimensional channel

Journal of Thermal Analysis and Calorimetry - The paper presents the mixed convection heat transfer and entropy generation of a nanofluid containing carbon nanotubes, flowing in a 3D rectangular...     

Hydroelastic analysis of water impact of flexible asymmetric wedge with an oblique speed

Current paper deals with hydroelastic impact of asymmetric and symmetric wedge sections with oblique speed into calm water. It is aimed to provide a better insight regarding fluid–structure interaction of the wedge sections of a high-speed craft into water in more realistic condition, in the presence of heel angle and oblique speeds. The defined problem is numerically investigated by coupled Finite Volume Method and Finite Element Method under two-way approach consideration. Accuracy of the proposed model is assessed in different steps. The results of current method are compared against previous experimental, numerical and theoretical methods and good agreement is displayed in these comparisons. Subsequently, the method is used in order to examine the fluid and structure behavior during the elastic impact of the wedge into water. Accordingly, four different physical situations are simulated. In the first part, symmetric impact with no oblique speed is simulated. The results of this part show fluctuations in vertical force and pressure of the midpoint during the impact time. Also, the relation of deadrise with deflection and pressure is observed in this part. In the second part, heel angle is also taken into consideration. It is concluded that the pressure and deflections at the right side of the wedge reduce, but these parameters increase at the left side. Moreover, it is observed that, the pressure at the midpoint of the left side of the wedge with deadrise angle of 10°, becomes negative, when the wall of the flexible wedge reaches its largest deflection. It is also observed that, the pressure at left side of the wedge with deadrise angle of 20°, reaches zero. Such behavior does not occur for the wedges of 30° and 45° deadrise angles. In the third part of simulations, oblique water entry of a flexible wedge of 20° deadrise angle is simulated, and no heel angle is considered. Harmonic behavior is observed for the vertical force, horizontal force, pressure of the midpoint and its deflection. First peaks of all of these variables are larger than the second peak. The obtained results lead us to conclude that an increase in oblique speed yields larger deflection and pressure at the right side. Meanwhile, no significant effect is observed for the left side of the wedge. Also, larger oblique speed is found to yield larger forces and angular moment. Final part of simulations involves the oblique water entry of a flexible wedge of 5° heel angle. Comparison of the results in the final part with that of third part, show that heel angle affects the pressure and deflection at both sides of the wedge. It is also observed that pressure and deflections of the left side increase, while those of right side increase. It is also seen that, similar as in the case of no heel angle, an increase in oblique speed leads to an increase of pressure and deflection at the starboard. It also leads to an increase in frequency of the vibration at right side.     

High-temperature dynamic behavior in bulk liquid water: A molecular dynamics simulation study using the OPC and TIP4P-Ew potentials

Classical molecular dynamics simulations were performed to study the high-temperature (above 300 K) dynamic behavior of bulk water, specifically the behavior of the diffusion coefficient, hydrogen bond, and nearest-neighbor lifetimes. Two water potentials were compared: the recently proposed “globally optimal” point charge (OPC) model and the well-known TIP4P-Ew model. By considering the Arrhenius plots of the computed inverse diffusion coefficient and rotational relaxation constants, a crossover from Vogel–Fulcher–Tammann behavior to a linear trend with increasing temperature was detected at T* ≈ 309 and T* ≈ 285 K for the OPC and TIP4P-Ew models, respectively. Experimentally, the crossover point was previously observed at T* ± 315–5 K. We also verified that for the coefficient of thermal expansion α _P (T, P), the isobaric α _P (T) curves cross at about the same T* as in the experiment. The lifetimes of water hydrogen bonds and of the nearest neighbors were evaluated and were found to cross near T*, where the lifetimes are about 1 ps. For T < T*, hydrogen bonds persist longer than nearest neighbors, suggesting that the hydrogen bonding network dominates the water structure at T < T*, whereas for T > T*, water behaves more like a simple liquid. The fact that T* falls within the biologically relevant temperature range is a strong motivation for further analysis of the phenomenon and its possible consequences for biomolecular systems.     

Werner's Syndrome: A Rare Cause of Hoarseness

Werner's syndrome (WS) is a rare hereditary disorder which is characterized by clinical signs of premature aging. A 31-year-old man presented with a 12-year history of hoarseness. Also noted were diabetes mellitus, cataracts, scleroderma-like skin atrophy, osteoporosis, and hypogonadism. A clinical diagnosis of WS was made. Laryngoscopy revealed bowed vocal folds resulting in a spindle-shaped closure with glottal incompetence during phonation. We used Gortex for medialization of the middle part of vocal fold to correct the glottal gap in this patient. Despite correction of glottal incompetence in patients with WS, quality of voice could not be improved to that of age-matched normal individuals.     

Simultaneous Determination of Ranitidine and Metronidazole at Glassy Carbon Electrode Modified with Single Wall Carbon Nanotubes

Single‐walled carbon nanotubes(SWCNTs) were dispersed into DMSO, and a SWCNTs‐film coated glassy carbon electrode was achieved via evaporating the solvent. The results indicated that CNT modified glassy carbon electrode exhibited efficiently electrocatalytic reduction for ranitidine and metronidazole with relatively high sensitivity, stability and life time. Under conditions of cyclic voltammetry, the potential for reduction of selected analytes is lowered by approximately 150 mV and current is enhanced significantly (7 times) in comparison to the bare glassy carbon electrode. The electrocatalytic behavior is further exploited as a sensitive detection scheme for these analytes determinations by hydrodynamic amperometry. Under optimized condition in amperometric method the concentration calibration range, detection limit and sensitivity were about, 0.1–200 μM, detection limit (S/N=3) 6.3×10^?8 mol L^?1 and sensitivity 40 nA/μM for metronidazole and 0.3–270 μM 7.73×10^?8 mol L^?1 and 25 nA/μM for ranitidine. In addition, the ability of the modified electrode for simultaneous determination of ranitidine and metronidazole was evaluated. The proposed method was successfully applied to ranitidine and metronidazole determination in tablets. The analytical performance of this sensor has been evaluated for detection of these analytes in serum as a real sample.