Prediction of the vapour-liquid coexistence curve of alkanols by molecular simulation

A site-site intermolecular potential for the prediction of vapour-liquid coexistence curves for the homologous series of alkanols is tested for applicability by means of Gibbs-ensemble Monte Carlo simulations. For lower alkanols up to propanol, a literature parameter set (fitted to describe liquid densities at ambient temperature) performs quite satisfactorily. Mere extrapolation to higher alkanols, however, does not yield satisfactory results. A more sensible route to derive site parameter values for higher alkanols is found in combining parameter sets for alkanes and methanol, which are optimized for coexistence property predictions.