Molecular simulation of the pure n-hexadecane vapor-liquid equilibria at elevated temperature

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

Research output: Contribution to journalArticle

7 Citations (Scopus)


The phase envelope of pure n-hexadecane is calculated by an iterative scheme that involves the simultaneous simulation of two distinct phase in the NPT ensemble. The simulation data are plotted against the Lee-Kessler correlation predictions, and good agreement is observed. For purposes of comparison, experimental data are also shown.

Original languageEnglish
Pages (from-to)1430-1431
Number of pages2
Issue number4
Publication statusPublished - 1 Jan 1998


ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

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