A comprehensive mixed-solvent electrolyte model has been extended to calculate liquid– liquid equilibria in water–organic salt systems. Also, it has been applied to calculate phase equilibria and speciation in strongly associating systems such as sulfuric acid/oleum (H2SO4+SO3+H2O) in the entire concentration range. The model combines an excess Gibbs energy model with detailed speciation calcul...

The global phase diagram ~i.e., vapor–liquid and fluid–solid equilibrium! of two-center Lennard-Jones ~2CLJ! model molecules of bond length L5s has been determined by computer simulation. The vapor–liquid equilibrium conditions are obtained using the Gibbs ensemble Monte Carlo method and by performing isobaric-isothermal NPT calculations at zero pressure. In the case of the solid phase, two clo...