Thermodynamic properties of binary mixtures of atoms and quadrupolar diatomic molecules from computer simulation

摘要: Abstract This paper reports results obtained from isothermal-isobaric molecular dynamics simulations of binary fluid mixtures composed one-center Lennard-Jones atoms and two-center with point quadrupole molecules. These simulation are important to investigate the effects elongation moment on excess properties test statistical theories highly nonideal mixtures. Molecular size energy parameters components kept be same. We show how thermodynamic respond changes in both moment. Simulations performed over a range 0 ≤ l d = L σ 0.6 q Q (e 5 ) 1 2 2.5 . Results reported for mixture density, internal energy, Gibbs free enthalpy volume 17 equimolar at temperature, k b T e 0.92 , pressure, Pσ 3 0.5 Excess has been determined accurately using reliable coupling parameter charging method. It found that increase as increases fixed elongation. When simultaneously, there is strong competition between their properties.