graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (lda). band structures and density of states for the propose carbon 3d models are reported. a finite energy gap and...

hartree-fock (hf) and density functional theory (dft) methods employed to study the effect of conformational change on the 13c chemical shifts of 6-mono axial and equatorial substituted and 6,7-di axial-axial, equatorial-equatorial and axial-equatorial substitutedderivatives of 5,6,7,8-tetrahydrodibenzo[a,c]cyclo-octene. the geometry of the conformers have been optimized in the gas phase employ...

Introduction : Radon (Rn)  is a chemically inert gas with no odor, color, and taste. It is created from the decay of uranium in the soil and can penetrate the building through the interiors. As a result, Rn can enter the human body with the release of alpha radiation along with airborne dust and cause chronic illnesses such as lung cancer and multiple sclerosis. The Multiple Sclerosis disease, ...

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

In recent years, the need for high efficiency and low emission power generation systems has made much attention to the use of fuel cell technology. The solid oxide fuel cells due to their high operating temperature (800 ℃ -1000 ℃) are suitable for power generation systems.Two-component gas flow (H2 and H2O) in the porous media of solid oxide fuel cell’s anode have been modeled via lattice Boltz...

Subsonic nonideal gas flow and heat transfer in micro- and nanochannels for different Knudsen numbers are investigated numerically using the direct simulation Monte Carlo method modified with a consistent Boltzmann algorithm. The van der Waals equation is used as the equation of state. The collision rate is also modified based on the Enskog theory for dense gas. It is shown that the nonideal ga...

Quantum chemical calculations, based on Density Functional Theory (DFT) method, were performed on Calix[4]arene and Polychlorinated Dibenzo-p-dioxins (PCDDs) in gas and liquid phases for comparison purposes. The simulation results show the 1,2,3,4, 6,7,8,9-octachlorodibenzo-p-dioxin (OCDD) is quite a reactive dioxin. This paper attempts to examine the possibility of dioxin adsorption by Calix[n...