Molecular Simulation of α-Olefins Using a New United-Atom Potential Model:  Vapor−Liquid Equilibria of Pure Compounds and Mixtures Academic Article uri icon


  • 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.

published proceedings

  • Journal of the American Chemical Society

author list (cited authors)

  • Spyriouni, T., Economou, I. G., & Theodorou, D. N.

citation count

  • 24

complete list of authors

  • Spyriouni, Theodora||Economou, Ioannis G||Theodorou, Doros N

publication date

  • March 1999