Molecular simulation of alpha-olefins using a new united-atom potential model: Vapor-liquid equilibria of pure compounds and mixtures
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A new united atom potential model was developed for the vapor-liquid phase equilibrium of -olefins ranging from 1-butene to 1-octene. The vapor pressure, normal boiling point, second virial coefficient, heat of vaporization, and structure were calculated with the new model, over a wide temperature range, and compared to experimental data. Critical constants of pure components were reproduced satisfactorily. Furthermore, this model was used to calculate the 1-butene-n-hexatriacontane and 1-hexene-n- hexatriacontane mixture phase equilibria at high pressure. Pressure- composition phase diagrams and lower critical solution temperature curves were constructed and compared to limited literature experimental data and predictions from an equation of state.