In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. To this purpo...

the density of state and the natural bond orbital calculations were carried out to study theoxidation of co on au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. chemisorption of o2 and co on the nano cluster led to change in energy,density of state and its thermodynamic properties. we calculated the energy band gap between thehighest occupied...

in this paper, the hartree-fock method has been formulated to investigate some of the ground state properties of quasi-one-dimensional interacting electron gas in the presence of the magnetic field. the bare coulomb interaction between electrons has been assumed. for this system, we have also computed some of its thermodynamic and magnetic properties such as the energy, pressure, incompressibil...

The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene ...

In this study explosive substance [2.4.6] three Nitro Toluene (TNT) was attached with nanostructures of fullerene (C24) and boron nitride nano-cages (B12N12). After that using B3LYP (Becke, three-parameter, Lee-Yang-Parr), a method from density functional theory (DFT), thermodynamic parameters of TNT with foregoing nanostructures, in different conditions of temperature, were computed. To this a...

In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. To this purpo...

This paper demonstrates the capabilities of the PFGC-MES equation of state (EOS) for calculating the thermodynamic properties in the superheated region for pure refrigerants. In addition the ability of this EOS is also tested for predicting the VLE behavior of binary mixtures. For pure compounds several properties in the superheated region are predicted. The calculated results and the experimen...