Sharif Digital Repository

Molecular dynamics simulations of four ionic liquids (ILs) based on the [Tf2N] bis(trifluoromethanesulfonyl)imide anion, and imidazolium cations with different alkyl side chains have been performed. These simulations investigate the influence of butyl side chain elimination, tail amine functional addition, and C2 methylation on the dynamics and transport properties of this family of ionic liquids at 400 K. In our earlier work (J. Chem. Eng. Data, 2014, 59, 2834-2849), a suite of thermodynamic quantities and microscopic structures of these ILs were studied by classical molecular dynamics simulations and ab initio calculations. In this work, the dynamics of the ILs are studied by calculating... 

Determination of effective transport properties of droplet-hydrogel composites is essential for various applications. The transport of ions through a droplet-hydrogel composite subjected to an electric field is theoretically studied as an initial step toward quantifying the effective transport properties of droplet-hydrogel composites. A three-phase electrokinetic model is used to derive the microscale characteristics of the polyelectrolyte hydrogel, and the droplet is considered an incompressible Newtonian fluid. The droplet-hydrogel interface is modeled as a surface, which encloses the interior fluid. The surface has the thickness of zero and the electrostatic potential ζ. Standard... 

Although Alkaline-Surfactant-Polymer (ASP) flooding is proved to be efficient for heavy oil recovery, the displacement mechanisms/efficiency of this process should be discussed further in fractured porous media especially in typical waterflood geometrical configurations such as five-spot injection-production pattern. In this study, several ASP flooding tests were conducted in fractured glass-etched micromodels which were initially saturated with heavy oil. The ASP flooding tests were conducted at constant injection flow rates and different fracture geometrical characteristics were used. The ASP solutions constituted of five polymers, two surfactants and three alkaline types. The results... 

Consideration is given to shear-rate-dependent rheology effects on mass transport in a heterogeneous microreactor of rectangular cross section, utilizing both numerical and analytical approaches. The carrier liquid obeys the power-law viscosity model and is actuated primarily by an electrokinetic pumping mechanism. It is discovered that, considering the shear-thinning biofluids to be Newtonian fluids gives rise to an overestimation of the saturation time. The degree of overestimation is higher in the presence of large Damkohler numbers and electric double layer thicknesses. It is also increased by the application of a favorable pressure gradient, whereas the opposite is true when an opposed... 

A nanoscale logic NOR gate has been theoretically designed by magnetic flux inputs in a Z-shaped graphene nanoribbon composed of an armchair ribbon device sandwiched between two semi-infinite metallic zigzag ribbon leads. The calculations are based on the tight-binding model and iterative Green's function method, in which the conductance as well as current-voltage characteristics of the nanosystem are calculated, numerically. We show that the current and conductance are highly sensitive to both the magnetic fluxes subject to the device and the size of the system. Our results may have important applications for building blocks in the nanoelectronic devices based on graphene nanoribbons  

In this paper, the effects of Stone-Wales (SW) defect on transport properties of armchair graphene nanoribbons (AGNRs) are studied using tight binding calculations combined with nonequilibrium Green's function (NEGF). We evaluate transmission and density of states (DOS) in two cases, pristine and defective AGNR, and we compare the results. Our results indicate that in the latter case, a larger bandgap is made due to symmetry breaking in GNR layer  

In the present work, we focused on simultaneously control electron injection and electron transport, in dye-sensitized solar cells (DSSCs), aided by introducing Cr3+ and CNTs into a TiO2 photoanode, respectively. X-ray photoelectron spectroscopy (XPS) revealed that, Cr 3+ and CNTs were successfully incorporated into the TiO2 lattice without forming secondary phases. X-ray diffraction (XRD) analysis showed that Cr introduction has perfectly balanced the amount of anatase and rutile phases in order to accomplish a more efficient cell. Field emission scanning electron microscope (FE-SEM) images showed deposited films to have a porous morphology composed of nanoparticles and TiO2 nanoparticles... 

Bromophenols are known as antioxidant radical scavengers for some biomolecules such as those in marine red alga. Full understanding of the role played by bromophenols requires detailed knowledge of the radical scavenging activities in probable pathways, a focus of ongoing research. To gain detailed insight into two suggested pathways, H-atom transfer and electron transfer, theoretical studies employing first principle quantum mechanical calculations have been carried out on selected bromophenols. Detailed investigation of the aforementioned routes revealed that upon H-atom abstraction or the electron transfer process, bromophenols cause an increase in radical species in which the unpaired... 

The cauliflower like ZnO nanostructures are grown on ZnO nanorods using spray pyrolysis method. First, ZnO nanorod arrays are grown on p-type silicon substrate without catalyst by chemical vapor transport and condensation method in a horizontal tube furnace. Afterwards, the cauliflower like ZnO nanostructures is deposited on top of the ZnO nanorod array. The PL spectra of cauliflower like ZnO nanostructures consist of UV emission bands around 387 nm and a visible emission at ∼440 nm. The current-voltage (I-V) measurement under dark and UV illumination condition are performed to study photodetection of the cauliflower like ZnO-ZnO nanorod/p-Si heterostructure. The experimental data of dark... 

Electroosmosis is the predominant mechanism for flow generation in lab-on-chip devices. Since most biofluids encountered in these devices are considered to be non-Newtonian, it is vital to study the flow characteristics of common non-Newtonian models under electroosmotic body force. In this paper, the hydrodynamically fully developed electroosmotic flow of power-law fluids in rectangular microchannels is analyzed. The electrical potential and momentum equations are numerically solved through a finite difference procedure for a non-uniform grid. A thoroughgoing parametric study reveals that the Poiseuille number is an increasing function of the channel aspect ratio, the zeta potential, the... 

We analyze an experiment in which two distinct superconducting phases YBa2Cu3O7-δ (Y123) and Y 3Ba5Cu8O18-δ (Y358) coexisted. This experiment enabled us to characterize the recently introduced Y358 phase in contrast to the Y123 phase, thus to resolve some discrepancies reported in associated properties of Y358. Specifically, our experiment indicates the transition temperature Tmid C = 105 K and 94 K for Y358 and Y123, respectively, and that Y358 has five CuO2 planes and three CuO chains, with Pmm2 symmetry and lattice parameter (a, b, c) = (3.845, 3.894, 31.093) Å, in agreement with density functional theory predictions for this specific structure  

Here, the UV photodetection of ZnO rods grown on porous silicon substrates are reported. Laterally interconnected ZnO rods have been synthesized by chemical vapor transport and condensation method on porous silicon substrates. As characterized by current-voltage measurements the I-V characteristics have linear behavior, indicating space charge effect. The device exhibits photocurrent response of 0.027 A/W for 325 nm UV light under -5 V bias. The rise and decay time constants under these conditions are 19 and 62 s, respectively  

Thermal transport characteristics of electroosmotic flow of power-law fluids in the presence of pressure gradient through a slit microchannel are studied in this paper. Considering a fully developed flow with a constant wall heat flux as the boundary condition, the governing equations are numerically solved by means of the finite difference method. A complete parametric study is done in order to investigate the effects of different flow parameters on the thermal behaviors of the flow. The results show that the non-Newtonian characteristic of the fluid can influence the thermal behaviors of the flow by affecting the rate of heat convection and viscous dissipation; however, its influence... 

Generally speaking, most micro-fluidic mixing systems are limited to the low Reynolds number regime in which diffusion dominates convection, and consequently the mixing process tends to be slow and it takes a relatively long time to have two fluids completely mixed. Therefore, rapid mixing is essential in micro-fluidic systems. In order to hasten the mixing process in micro scale, in this study we come up with a novel scheme for a two dimensional micro-fluidic mixer which encompasses three pairs of electrodes, one pair embedded in the mixing chamber and two pairs located in the micro-channels before and after the mixing chamber. The width of the middle pair is assumed to be twice of the... 

Graphene, a recently discovered form of carbon, has received much attention for possible applications in nanoelectronics, due to its excellent carrier transport properties [1]. Graphene nanoribbons (GNRs) are thin strips of graphene, where the electronic properties depend on the chirality of the edge and the width of the ribbon. Zigzag GNRs (ZGNRs) show metalic behavior, whereas armchair GNRs (AGNRs) are semiconductors and their band-gap is inversely proportional to their width [2]. Therefore, narrow AGNRs have been recently suggested as a material for transistor channels. However, line edge roughness and substrate impurities can significantly degrade the ballistic transport in AGNRs,... 

In this paper, structural and electrical transport properties of hexagonal, 4H-type, BaRu1-xMnxO3 (x=0-0.3), synthesized by the solid-state reaction method at ambient pressure, have been presented. Electrical transport properties are measured over a temperature range of 10300 K in the magnetic field up to 15 kOe. The low temperature resistivity (10K