Molecular Simulation of α-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 α-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.
author list (cited authors)
Spyriouni, T., Economou, I. G., & Theodorou, D. N.