Molecular simulation of α-olefins using a new united-atom potential model

Vapor-liquid equilibria of pure compounds and mixtures

Theodora Spyriouni, Ioannis 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
Externally publishedYes

Fingerprint

Alkenes
Phase equilibria
Olefins
Butenes
Vapor Pressure
Pressure
Atoms
Volatilization
Temperature
Hot Temperature
Boiling point
Vapor pressure
Vaporization
Equations of state
Phase diagrams
Vapors
Liquids
Chemical analysis
1-butene
1-hexene

ASJC Scopus subject areas

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

Cite this

Molecular simulation of α-olefins using a new united-atom potential model : Vapor-liquid equilibria of pure compounds and mixtures. / Spyriouni, Theodora; Economou, Ioannis; Theodorou, Doros N.

In: Journal of the American Chemical Society, Vol. 121, No. 14, 14.04.1999, p. 3407-3413.

Research output: Contribution to journalArticle

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