Sharif Digital Repository

A density functional theory (DFT) study of graphene synthesis from graphite oxidation and exfoliation is presented. The calculated DFT results for O adsorption predict CO as a most stable bond on the graphene oxide (GO) sheet. The obtained exfoliation energy for the graphene and the GO are 143 and ∼70 mJ/m2 that verify easier exfoliation of the graphite oxide compared with the graphite. Furthermore, the DFT results show that for decreasing the exfoliation energy of the GO at least two layers of the graphite should be oxidized during the oxidation process  

The accuracy of Reynolds averaged Navier-Stokes (RANS) turbulence models to predict the behavior of two-dimensional (2-D) density current has been examined. In this work, a steady density current is simulated by the κ -ε , κ -ε RNG, two-layer κ -ε and modified v 2̄ - f models. All models are compared with available experimental data. Density current with uniform velocity and concentration enters a channel via a sluice gate into a lighter ambient fluid and moves forward down-slope. The eddy-viscosity concept cannot accurately simulate this flow because of two stress production structures in it. Results show that all isotropic models have a weak outcome for this current, but with improving the... 

The accuracy of Reynolds Averaged Navier-Stokes (RANS) turbulence models to predict the behavior of 2-D density currents has been examined. In this work, a steady density current is simulated by the k - ε, k - ε RNG, two-layer k - ε and modified v̄2 - f model, all of which are compared with the experimental data. Density currents, with a uniform velocity and concentration, enter a channel via a sluice gate into a lighter ambient fluid and move forward down-slope. The eddy-viscosity concept cannot accurately simulate this flow because of two stress production structures found within it. Results show that all isotropic models have a weak outcome on this current, but by improving the ability of... 

Binding of Mg 2+, Ca 2+, Zn 2+, and Cu + metal ions with 2′-deoxythymidine (dT) nucleoside was studied using a density functional theory method and a 6-311++G(d,p) basis set. This work demonstrated that the interaction of dT with these cations is tri-coordinated · (O2, O4′, O5′). Among the four types of cations, Zn 2+ cation exhibited the most tendency to interact with the dT. Cations via their interaction with dT can affect the N-glycosidic bond length, the values of pseudorotation of the sugar ring, the orientation of the base unit with respect to the sugar ring, and the acidity of the O5′H, O3′H, and N3H groups in the dT nucleoside. Natural bond orbital analysis was performed to calculate... 

In this study a low-width MoS2 ribbon has been used for probing the electronic structure and local magnetic moment near vacancies. A theoretical study with the full-potential Density Functional Theory (DFT) approach (Wien2K code) have shown that when the dimension of MoS2 is reduced from 2-D to 1-D the nonmagnetic semi-conductor MoS2 becomes a magnetic conductor. Our study has shown that a vacancy on the S-edge with 50% coverage intensifies the magnetization of the edge of the MoS2 nanoribbon but such a vacancy on S-edge with 100% coverage causes this magnetic property to disappear. It is concluded that in both of them, there are positive or negative strong gradients of local magnetic moment... 

We report a density functional non-equilibrium Green's function study of electrical transport in a single molecular conductor consisting of an ethane-dithiolate (C2H4S2) molecular wire with two sulfur end groups bonded to the Au(1 1 1) electrodes. We show that the current was increased by increasing the external voltage biases. The projected density of states (PDOS) and transmission coefficients T(E) under various external voltage biases are analyzed, and it suggests that the variation of the coupling between the molecule and the electrodes with external bias leads to the increase of the current. Furthermore, the investigation of the transport properties of the pentane-dithiolate (C5H10S2)... 

The present study has been conducted to investigate the effect of inlet flow regimes on vertical velocity and concentration profiles of the turbidity current. Experiments carried out on small scale channel and Kaolin with a density of 2.65 kg/m3 and a mean particle diameter of 4.5 μm, was used to generate the currents. Velocities were obtained at a rate of 10 Hz using an acoustic Doppler velocimeter. Using the siphon sampling approach, the acoustic backscattering intensity was calibrated and concentration was determined using a backscattering analysis. Results showed that the ratio of maximum velocity height to the height of the current was around 0.4-0.5 in sub- and super-critical regimes....