Sharif Digital Repository

The absolute free energy of solvation of methane (CH4) and its fluorinated forms (CH3F, CH2F2, CHF3 and CF4) have been computed via statistical perturbation theory (SPT) in the NPT ensemble at four thermodynamical states (whitin liquid and supercritical regions), in the context of Monte Carlo Simulations. Thermodynamical interpretation of the observed trend in the absolute free energy of solvation in different states reveals an exothermic solvation with ΔSslv < 0 (entropically unfavorable solvation) that the intermolecular interactions play an important role in the solvation process. The fluorinated methanes are confirmed to control the mutual arrangement of neighboring CO2 molecules and the... 

TiO2 a nanotube array was prepared using an anodization process. The process proceeded in a two-electrode cell containing of platinum sheet as the cathode electrode. Two phosphate-base electrolyte solutions containing different amounts of HF and NH4F were prepared. Different concentration of fluorine ions were examined in respected electrolytes. Current transient techniques were used to produce the TiO2 nanotubes at constant voltage of 18-25V. It was revealed that anodization at 18-22V, in so-called electrolytes would end up to nano-tubular structure. However the tubular structure prepared at 20V and from phosphate electrolyte containing of 0.5 wt% NH4F as well as 0.5 wt% HF, was recognized... 

Synthesis and immobilization of Au nanoparticles (AuNPs) was performed on transparent fluorine-doped tin oxide (FTO) substrate by pulse electrodeposition method. The method was cost effective, simple and capable of producing nanoparticles strongly attached to the substrate. Effects of several influencing factors such as duty cycle, pulse frequency, current density, solution concentration, deposition period and annealing procedure on the optical properties of AuNPs-FTO electrode were investigated. AuNPs-FTO electrodes were characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM) and UV-Vis absorption analysis. Controllability... 

The effects of different nano-SiO2 contents on the rheological properties of poly(vinylidene fluoride) (PVDF) solution and mechanical, thermal, structural, and piezoelectric properties of composite nanofibers were investigated. Results showed an increase in fiber diameter (∼125 to 350 nm) and ∼450% increase in tensile strength as the content of nano-SiO2 particles increased. The degree of crystallinity decreased by 19% as the nano-SiO2 content increased by 2% (w/w). Further investigation demonstrated that silica could significantly improve the piezoelectric properties of PVDF nanofibers as the output voltage showed an increase in the presence of silica attributed to change in the crystalline... 

Let D be a division algebra with center F and K a (not necessarily central) subfield of D. An element a ∈ D is called left algebraic (resp. right algebraic) over K, if there exists a non-zero left polynomial a0 + a1x + ⋯ + anxn (resp. right polynomial a0 + xa1 + ⋯ + xnan) over K such that a0 + a1a + ⋯ + anan = 0 (resp. a0 + aa1 + ⋯ + anan). Bell et al. proved that every division algebra whose elements are left (right) algebraic of bounded degree over a (not necessarily central) subfield must be centrally finite. In this paper we generalize this result and prove that every division algebra whose all multiplicative commutators are left (right) algebraic of bounded degree over a (not... 

An inverse dynamics musculoskeletal model of the lower extremity was combined with an optimization technique to estimate individual muscular forces and powers during stair ascent and descent. Eighteen Hill-type musculotendon actuators per leg were combined into the eleven functional muscle groups based on anatomical classification to drive the model in the sagittal plane. Simulation results illustrate the major functional differences in plantar flexors of the ankle and extensors of the knee and hip joints during ascent and descent. The results of this study not only could be employed to evaluate the rehabilitation results in the elderly but also could be used to design more anthropometric... 

The absolute free energy of solvation of benzene and perfluorobenzene was measured in supercritical carbon dioxide using the expanded-ensemble method in the context of Monte Carlo (MC) Simulations. The MC calculations were carried out at 12 state points on the solvent phase diagram: (ρr = 0.5, 1.0, 1.5, 2.0; Tr = 1.01, 1.10, and 1.20). These conditions were chosen to address the accurance of specific molecular interactions between CO2 and fluorine. The greater stability of perfluorobenzene observed over all states investigated in this study attributed to the greater solvent accessible surface area and 25-30% increase in the strength of the interaction of this molecule with CO2 in the... 

Highly selective epoxidation (> 95%) of unfunctionalized alkenes was performed by tetrabutylammonium periodate in the presence of six different phenyl substituted manganese(III) meso-tetraphenylporphyrins [Mn(Por)] and imidazole in CH2Cl2. Electron-withdrawing and bulky substituents on the phenyl groups lowered the catalytic activities of the corresponding Mn(Por). Less bulky alkenes with electron -rich double bonds showed greater reactivity in the epoxidation. Co-catalytic activities of four different classes of axial nitrogen donors are compared in the presence of various Mn(Por). In general no direct correlation was found between co-catalytic activities and the pKa values of the nitrogen... 

We fabricated a high rate capability supercapacitor based on fluorine-doped graphene-carbon nanotubes aerogel network (G-CNT-F). Based on the electrochemical impedance spectroscopy data, the fluorination decreases the charge transfer resistance of graphene sheets, while CNTs act as spacer in the 3D structure. Therefore, both treatments improved the electrochemical properties of the resulted aerogel. Based on the Fourier transform infrared spectroscopy and XPS results, these excellent performances are attributed to semi-ionic bonds between fluorine and carbon. The specific capacitance of the graphene aerogel showed 78% decrease, when discharge current increases from 2 to 40 mA, while the... 

Three-dimensional macroporous fluorine-doped tin oxide (p-FTO) films were successfully deposited using commercial ink of FTO powder and SnCl2 salt via Dr. Blade method. Various features of p-FTO thin films were studied as a function of the ink composition and sintering temperature. The morphological studies corroborated formation of porous, uniform, and crack-free FTO films after annealing at 300 °C for 10 min in air. X-ray diffraction pattern demonstrated development of highly crystalline FTO films. The lowest sheet resistance of 47 Ω/□ was obtained for the p-FTO film with a thickness of 21 μm. The capacitance of thin p-FTO films was investigated using a three-electrode system and the... 

The thin-film of hierarchical rutile/anatase TiO2 nanorod/nanoleafs on fluorine-doped tin oxide glass was prepared via a facile method. For this purpose, the hydrothermal method was used for the synthesis of rutile-phase nanorods on the TiO2 seeded FTO, and aqueous chemistry was applied for growing anatase-phase nanoleafs on the nanorods. The structural, morphological, and optical properties of coating characterized, and the thin-film utilized as the photoelectrode for dye-sensitized solar cell. The energy conversion efficiency of the newly developed nanostructure was higher than that of TiO2 nanorod thin-film by 40%. This increase could be ascribed to: (1) superior specific surface area... 

We report a new design of solar cells based on semiconductor quantum dots (QDs), monolithic quantum dot sensitized solar cells (MQDSCs). MQDSCs offer the prospect of having lower cost and a simpler manufacturing process in comparison to conventional double substrate QDSCs. Our proposed monolithic QDSCs have a triple-layer structure, composed of a CdS sensitized mesoporous TiO2 photoanode, a scattering layer made by a core-shell structure of TiO 2/SiO2, and a carbon active/graphite counter electrode layer, which are all deposited on a single fluorine doped tin oxide (FTO) glass substrate. Mesoporous TiO2 was sensitized with CdS QDs by successive ionic layer adsorption and reaction. Here,...