Molecular simulation of the pure n-hexadecane vapor-liquid equilibria at elevated temperature Academic Article uri icon


  • 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.

published proceedings


author list (cited authors)

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

citation count

  • 9

complete list of authors

  • Spyriouni, T||Economou, IG||Theodorou, DN

publication date

  • February 1998