Integral equation for the Smith–Nezbeda model of associated fluids

摘要: Our recent reformulation of statistical thermodynamics for fluids molecules interacting by site–site bonding forces is extended to the Smith–Nezbeda (SN) model associated fluids, where sites bond hard core another molecule. The formal theory SN with one molecular site similar case site, many expressions identical. difference in physical behavior attributable quite different graph content functions that enter. reformulated contains two densities, a number density ρ and ρ0 unbonded. An integral equation Percus–Yevick type derived transformed using factorization methods. Accurate numerical solutions are obtained pressures, internal energies, concentrations unbonded, bonded, bonded partaking double calculated. No gas–liquid phase transition found. This explained insufficient clustering due preference formation, which strongest at low temperature T. degree consistency virial compressibility equations state improves decreasing T becomes extraordinarily high over an range Agreement twelve Monte Carlo simulation states excellent energy pair distribution function near contact. For pressure agreement not as good, no clear trend visible discrepancy between simulation.