VAPOR-LIQUID PHASE-EQUILIBRIA PREDICTIONS OF METHANE-ALKANE MIXTURES BY MONTE-CARLO SIMULATION

We report molecular simulations of methane-alkane mixtures using the G ibbs ensemble technique combined with the configurational-bias Monte C arlo method. The intermolecular interactions are modeled using both th e united atom model with parameters proposed by Smit et al, and the an isotropic united atom model by Toxvaerd. Liquid-vapour phase diagrams are calculated for methane-n-pentane and methane-n-dodecane mixtures u sing these two potential models and compared with experimental results .