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.

author list (cited authors)

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

publication date

  • January 1, 1998 11:11 AM