In this study Bis(1,4-dinitro toprop-2-yl) Nitramine, BNA, was attached to boron nitride nano- cages (B12N12). , thermodynamic parameters of BNA with B12N12 have been computed using one of the methods of density functional theory (B3LYP) In the temperature variety 300 to 400 K each 10 degree one times, were calculated. So these materials were geometrically optimized. After that thermodynamic pa...

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...

In this study, the carbyne complex, OsCl3(=CCH2CMe3)(PH3)2, structural, themochemical andelectronic properties were studied in solution and gas phases. For this investigation, the chosensolvents were five solvents (methanol, acetone, ethanol, DMSO, nitromethane) with variouspolarities. The influence of solvent polarity on the thermodynamic, structural, solvation energyparameters and frontier or...

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...

thermophysical properties of fluorine are interesting because of its applications in different areas of technologyand industry. the computations of thermodynamic properties were performed with the gma equation of stateunder critical conditions. the present work reports calculations of density, volumetric, and thermodynamicproperties of liquid fluorine on extended ranges of pressure and temperat...

A previously developed cell theory model of liquid water was used to evaluate the excess thermodynamic properties of confined clusters of water molecules. The results are in good agreement with reference thermodynamic integration calculations, suggesting that the model is adequate to probe the thermodynamic properties of water at interfaces or in cavities. Next, the grid cell theory (GCT) metho...

Thermodynamic data are often used to calibrate or test amomic-level (AL) force fields for molecular dynamics (MD) simulations. In contrast, the majority of coarse-grained (CG) force fields do not rely extensively on thermodynamic quantities. Recently, a CG force field for lipids, hydrocarbons, ions, and water, in which approximately four non-hydrogen atoms are mapped onto one interaction site, ...

Discontinuous molecular dynamics simulation and thermodynamic perturbation theory have been used to study thermodynamic and transport properties for a large number of organic compounds. The fundamental basis of the approach relies on a stepwise characterization of the disperse interactions and blister potentials for the hydrogen bonding. It has been demonstrated that these types of attractive i...

We develop a model in the framework of nuclear fragmentation at thermodynamic equilibrium which can be mapped onto an Ising model with constant magnetization. We work out the thermodynamic properties of the model as well as the properties of the fragment size distributions. We show that two types of phase transitions can be found for high density systems. They merge into a unique transition at ...