Sharif Digital Repository

We demonstrate theoretically by density functional non-equilibrium Green's function method that a much simplest two-terminal wire can exhibit switching, and we present a realistic theory of its behavior. We consider a C20-bowl molecular wire sandwiched between an Au (1 0 0) substrate and a monatomic Au scanning tunneling microscope (STM) tip. Lateral motion of the tip over the pentagon ring causes it to change from one conformation class to the other and to switch between a strongly and a weakly conducting state. Thus, surprisingly, despite their apparent simplicity, these Au/C20/Au nanowires are shown to be a convenient switch, the simplest two-terminal molecular switches to date.... 

This work concerns with developing a non-equilibrium model of gravity drainage in a single block. The proposed model which considers both non-equilibrium effects of capillary pressure and relative permeabilities is used for prediction of oil recovery by gravity drainage from a single block. Close agreement observed between the model results and experimental data disclosed that the non-equilibrium assumption is completely reliable for modeling of gravity drainage. The results revealed that when the characteristic time of the saturation variation is comparable with the time required to establish capillary equilibrium, the non-equilibrium effects in gravity drainage must be considered. The... 

In this work a generalized non-equilibrium model of three-phase flow in porous media including gravity as well as capillary terms is developed and used for analysis of Riemann's problem in several three-phase systems. The proposed model uses the extension of Barenblatt model to three-phase systems considering dynamic effects in both relative permeability and capillary pressure functions. We compare the solution of the Riemann's problem when non-equilibrium effects are included. While equilibrium formulation develops unstable oscillatory solution in the elliptic region, non-equilibrium solution is smooth and stable. The results of this work might be helpful to better understanding the... 

Spontaneous imbibition of water into the matrix blocks because of capillary forces is an important recovery mechanism for oil recovery from naturally fractured reservoirs. In modeling this process, it has been assumed classically that local equilibrium is reached and, therefore, capillary pressure and relative permeability functions are only a function of water saturation, resulting in the appearance of the self-similarity condition. In some works published in the last 2 decades, it has, however, been claimed that local equilibrium is not reached in porous media, and therefore, opposite the classical local-equilibrium/self-similar approach, non-equilibrium effects should be taken into... 

Using non-equilibrium molecular dynamics simulations, we investigate the effects of nanotube size, mean flow velocity, ion concentration and temperature of an electrolyte water solution on shearing stress and nominal viscosity. It is shown that the distributed electric field arising from the electrolyte water solution has significant influences on fluid properties. Also, the temperature of the solution, which causes thermal movement, affects nanofluidic transport in nanoenvironments. The nominal viscosity and shearing stress increases as the tube diameter increases. When the temperature of solution increases or ion concentration decreases, the shearing stress and nominal viscosity increase.... 

Electronic and transport properties of 11 zigzag graphene nanoribbons (11-z-GNRs) with two types of 3D-paired pentagon-heptagon defects (3D-PPHDs) are studied using density functional theory combined with non-equilibrium Green's function method. The C ad-dimers that have been introduced to z-GNRs to form these 3D-PPHDs have induced local strains forcing the C-bonds in the ad-dimers to hybridize in sp3-like rather than sp2-like orbitals. Such transformations that cause extra electrons to accumulate around the 3D-PPHDs are responsible for the variations in the electronic and transport properties of the defected z-GNRs. Density of states (DOS) for 11-z-GNRs containing either type of 3D-PPHDs,... 

Using density functional theory combined with non-equilibrium Green's function method, we have investigated the electronic and transport properties of graphenes defected by one and two carbon ad-dimers (CADs), placed parallel to the graphene lattice. Addition of these CADs to graphenes creates 3D paired pentagon-heptagon defects (3D-PPHDs). The band structure, density of states (DOS), quantum conductance, projected DOS, as well as the current-voltage characteristic per graphene super-cells containing each type of 3D-PPHD are calculated. The local strain introduced to graphene by 3D-PPHDs forces the C-bonds in the dimers to hybridize in sp 3-like rather than sp 2-like orbitals, creating... 

This work concerns with developing a non-equilibrium model of gravity drainage in a single block. The proposed model which considers both non-equilibrium effects of capillary pressure and relative permeabilities is used for prediction of oil recovery by gravity drainage from a single block. Close agreement observed between the model results and experimental data disclosed that the non-equilibrium assumption is completely reliable for modeling of gravity drainage. The results revealed that when the characteristic time of the saturation variation is comparable with the time required to establish capillary equilibrium, the non-equilibrium effects in gravity drainage must be considered. The... 

In this paper, the effect of parametric amplifier pump phase noise on the cooling of a micromirror in an optomechanical system with an optical parametric amplifier inside the optical cavity is investigated theoretically. It has been demonstrated that the photon number distribution of a parametric amplifier near the threshold of instability leads to improved cooling of the micromirror. But due to the presence of the parametric amplifier, there is a resonance detuning frequency for transferring noise energy to the potential and kinetic energy fluctuations of the mirror which causes the mirror mechanical oscillation mode temperature to increase. In low quality factor cavities, this effect... 

Following our recent study on the electronic properties of rough nanoribbons , in this paper the role of geometrical and roughness parameters on the thermal properties of armchair graphene nanoribbons is studied. Employing a fourth nearest-neighbor force constant model in conjuction with the nonequilibrium Green's function method the effect of line-edge-roughness on the lattice thermal conductivity of rough nanoribbons is investigated. The results show that a reduction of about three orders of magnitude of the thermal conductivity can occur for ribbons narrower than 10 nm. The results indicate that the diffusive thermal conductivity and the effective mean free path are directly proportional... 

In this work a generalized non-equilibrium model of three-phase flow in porous media including gravity as well as capillary terms is developed and used for analysis of Riemann's problem in several three-phase systems. The proposed model uses the extension of Barenblatt model to three-phase systems considering dynamic effects in both relative permeability and capillary pressure functions. We compare the solution of the Riemann's problem when non-equilibrium effects are included. While equilibrium formulation develops unstable oscillatory solution in the elliptic region, non-equilibrium solution is smooth and stable. The results of this work might be helpful to better understanding the... 

In this article, we have used quantum and semiclassical models to analyse the electrical characteristics of gate all around silicon nanowire transistor (GAA SNWT). A quantum mechanical transport approach based on non-equilibrium Green's function (NEGF) method with the use of mode space approach in the frame work of effective mass theory has been employed for this analysis. Semiclassical drift diffusion mode space (DDMS) approach has also been used for the simulation of GAA SNWT. We have studied the short-channel effects on the performance of GAA SNWT and evaluated the variation of the threshold voltage, the subthreshold slope (SS), the leakage current and the drain-induced barrier lowering... 

The thermal conductivity (λ) of nanoconfined polyamide-6,6 (PA) oligomers in polymer-graphene nanocomposites has been investigated by reverse nonequilibrium molecular dynamics (RNEMD) simulations. The preferential alignment of the PA chains parallel to the graphene plane as well as their elongation implies that λ of the polymer in nanocomposites is larger than that in the neat polymer system. The ordering of the polymer phase is enhanced in an arrangement of charged graphene surfaces made of one layer with a charge deficit and one with a charge excess. The consequence of the enhanced polymer ordering as well as the denser packing is an increase in λ in the polymer network. Differences in the... 

We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities, and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding model for the electronic structure and a fourth nearest-neighbor force constant model for the phonon bandstructure are used. For transport, we employ quantum mechanical non-equilibrium Green's function simulations. Starting from the pristine zigzag nanoribbon structure that exhibits very poor thermoelectric performance, we demonstrate how after a series of engineering design steps the performance can be largely enhanced. Our results could be useful in the... 

The aim of this work is to investigate the non-equilibrium effects of phase change in cavitating flows. For this purpose, the concept of phase change thermodynamic probability is used along with homogeneous model to simulate two-phase cavitating flows. For simulation of unsteady behaviors of cavitation, which have practical applications, unsteady PISO algorithm based on the non-conservative approach is utilized. For multi-phase simulation, single-fluid Navier-Stokes equations, along with the volume fraction transport equation, are employed. In this paper, phase change thermodynamics probabilities and cavitation model is briefly summarized. Thus, derivation of the cavitation model, starting... 

Spontaneous imbibition of water into the matrix blocks because of capillary forces is an important recovery mechanism for oil recovery from naturally fractured reservoirs. In modeling this process, it has been assumed classically that local equilibrium is reached and, therefore, capillary pressure and relative permeability functions are only a function of water saturation, resulting in the appearance of the self-similarity condition. In some works published in the last 2 decades, it has, however, been claimed that local equilibrium is not reached in porous media, and therefore, opposite the classical local-equilibrium/self-similar approach, non-equilibrium effects should be taken into... 

Ultrafine-grained (UFG) Al6063 alloy reinforced with 0.8 vol% nanometric alumina particles (25 nm) was prepared by reactive mechanical alloying and direct powder extrusion. Transmission electron microscopy and electron backscatter diffraction analysis showed that the grain structure of the nanocomposite composed of nanosize grains (<0.1 μm), ultrafine grains (0.1-1 μm) and micronsize grains (>1 μm) with random orientations. Mechanical properties of the material were examined at room and high temperatures by compression test. It was found that the yield strength of the UFG composite material is mainly controlled by the Orowan mechanism rather than the grain boundaries. The deformation... 

The microstructure and mechanical properties of the ultra-fine grained (UFG) Al6063 alloy reinforced with nanometric aluminum oxide nanoparticles (25 nm) were investigated and compared with the coarse-grained (CG) Al6063 alloy (∼2 μm). The UFG materials were prepared by mechanical alloying (MA) under high-purity Ar and Ar-5 vol pct O2 atmospheres followed by hot powder extrusion (HPE). The CG alloy was produced by HPE of the gas-atomized Al6063 powder without applying MA. Electron backscatter diffraction under scanning electron microscopy together with transmission electron microscopy studies revealed that the microstructure of the milled powders after HPE consisted of ultra-fine grains... 

Graphene nanoribbon field effect transistors are promising devices for beyond-CMOS nanoelectronics. Graphene is a semiconductor material with zero bandgap and its bandgap must be changed. One of the opening bandgap methods is using graphene nanoribbons. By applying a defect, there is more increase on band gap of monolayer armchair graphene nanoribbon field effect transistor. So, by applying more than one defect, we can reach to much more increase in bandgap of graphene nanoribbon field effect transistors (GNRFET). In this paper, double-gated monolayer armchair graphene nanoribbon field effect transistors (GNRFET) with one single vacancy (1SV) defect (so-called 1SVGNRFET)are simulated and... 

Estimating efficiency of an operating column has to be distinguished from that of a column being designed. This crucial point has been totally overlooked in the literature. All the methods and models available for predicting the Murphree efficiencies of tray columns have been developed for the design case. They generate their own mass and heat transfer rates and empirical parameters rather than produce true transfer rates by using operating column (realistic) data, especially the specifications of outlet streams. In addition, most of these methods are limited in application and insufficient in accuracy, especially if applied outside the range of conditions under which they were formulated....