Prediction of the phase behavior of acetonitrile and methanol with ab initio pair potentials. II. The mixture

摘要: The comprehensive study of the ab initio pair potentials and prediction properties for acetonitrile methanol [J. Chem. Phys. 116, 7627 (2002), preceding paper] is extended to examine vapor–liquid equilibria their mixture. An interaction potential developed acetonitrile–methanol consistent with pure component using symmetry-adapted perturbation theory a double zeta quality basis set including bond functions. Interaction energies were calculated large number configurations obtain good representation energy surface, employed develop site–site potential. like unlike interactions then used in Gibbs ensemble Monte Carlo simulations predict phase behavior Simulations performed determine boundary mixture, although predicted equilibrium concentrations are not perfect agreement experimental measurements, measured boundaries similar, occurrence an azeotrope close experiment. This mixture first reported both without use any combining rule.