Molecular simulation of α-olefins using a new united-atom potential model: Vapor-liquid equilibria of pure compounds and mixtures

Theodora Spyriouni, Ioannis G. Economou, Doros N. Theodorou

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)3407-3413
Number of pages7
JournalJournal of the American Chemical Society
Volume121
Issue number14
DOIs
Publication statusPublished - 14 Apr 1999

    Fingerprint

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this