Vapour-Liquid Phase Equilibria Predictions of Methane–Alkane Mixtures by Monte Carlo Simulation

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Abstract
We report molecular simulations of methane–alkane mixtures using the Gibbs ensemble technique combined with the configurational-bias Monte Carlo method. The intermolecular interactions are modeled using both the united atom model with parameters proposed by Smit et al. and the anisotropic united atom model by Toxvaerd. Liquid-vapour phase diagrams are calculated for methane-n-pentane and methane-n-dodecane mixtures using these two potential models and compared with experimental results.