Journal of Physical Chemistry, Vol.99, No.7, 1831-1833, 1995
Molecular Simulation of the Vapor-Liquid Coexistence Curve of Methanol
Several parameter sets have been presented in the literature for a three-site united-atom model for methanol. We compare the Gibbs ensemble Monte Carlo simulation results for the prediction of vapor-liquid equilibrium for the various sets. Furthermore, we present a new parameter set, which predicts phase coexistence properties of methanol with higher accuracy over a wide range of temperatures and densities.
Keywords:INTERMOLECULAR POTENTIAL FUNCTIONS;DIPOLAR HARD-SPHERES;GIBBS ENSEMBLE;MONTE-CARLO;COMPUTER-SIMULATIONS;PHASE-EQUILIBRIA;CRITICAL-POINT;WATER;FLUIDS;25-DEGREES-C