Molecular Simulation of the Pure n-Hexadecane Vapor−Liquid Equilibria at Elevated Temperature
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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.