Molecular Simulation of the Vapor - Liquid Coexistence Curve of Methanol Monica
نویسنده
چکیده
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.
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