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 chemistry it has been a long established practice to represent molecules by graphs, with the constituent atoms and the interconnecting bonds taking the roles of vertices and edges, respectively. Whereas such representations contain a great amount of chemical information, and are of considerable value, nonetheless, they are in general insufficient to account for energy differences between var...

The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals acco...

Seawater reverse osmosis desalination (SWRO) requires less energy compared with the distillation method and thus is an important technology except Middle Eastern countries whereenergy costs are higher. Recently, even Middle Eastern countries where the distillation method is still a major technology, have begun adopting the RO method in new desalinationplants in line with government ...

Microbial fuel cell represents an emerging technology to attain electrical energy from wastewater. There are several alternative methods available for wastewater treatment; Microbial fuel cell is one of them, which generates green energy from wastewater for making a contribution to renewable sources of energy. This study states the performance of microbial fuel cell with different parameters i....

Microbial fuel cell represents an emerging technology to attain electrical energy from wastewater. There are several alternative methods available for wastewater treatment; Microbial fuel cell is one of them, which generates green energy from wastewater for making a contribution to renewable sources of energy. This study states the performance of microbial fuel cell with different parameters i....

A chemical equilibrium model was developed to predict the product composition of a biomass gasification system using highly preheated air and steam. The advantages and limitations of this system were discussed from a thermodynamic viewpoint. The first and second law analyses have been conducted for various preheating temperatures and steam/biomass mass (S/B) ratios. The results demonstrated tha...