We have investigated the electronic structure and thermodynamic properties of supercell of the -Al2O3 by first-principles calculation in framework of density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) with generalized gradient approximation (GGA) and by quasi-harmonic Debye model. Our calculated value for direct band gap of α-Al2O3 is 7.2 eV which i...

in this study some thermodynamic parameters including freezing point, boiling point and the vapor pressure of urmia lake salt water were investigated as some important environmentally monitored physicochemical properties of urmia lake. in this regard salt concentration is chiefly responsible for the modification of the thermodynamic properties of urmia lake water which affects its overall en...

An analytical equation of state was applied to calculate the thermodynamic properties for argon.The equation of state is that of Song and Mason. It is based on a statistical-mechanical perturbationtheory of the hard convex bodies and can be written as fifth-order polynomial in the density. Thereexist three temperature-dependent parameters: the second virial coefficient, an effective molecularvo...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

Abstract The homogeneous density of the liquid phase is experimentally investigated for methyl diethanolamine. Data are obtained along five isotherms in a temperature range between 300 K and 360 pressures up to 95 MPa. Two different apparatuses used measure speed sound temperatures 322 450 with maximum pressure These measurements literature data develop fundamental equation state model formulat...