Stability limits of n-nonane calculated from molecular dynamics interface simulations

• Published in: The Journal of chemical physics Vol. 138; no. 24; p. 244710
• Main Authors: Braun, S, Imre, A R, Kraska, T
• Format: Journal Article
• Language: English
• Published: United States 28.06.2013
• Subjects: Alkanes - chemistry; Molecular Dynamics Simulation; Thermodynamics
• ISSN: 1089-7690
• DOI: 10.1063/1.4811197

Based on molecular dynamics simulation of the vapor-liquid interface, the classical thermodynamic spinodal for n-nonane is estimated using an earlier developed method. The choice of n-nonane as investigated molecule originates from the question whether a deviation from the spherical symmetry of a molecule affects the prediction of the stability limit data. As a result, we find that the estimated stability limit data for n-nonane are consistent within the experimental data available for the homologous series of the n-alkanes. It turns out that the slight alignment of the molecules parallel to the interface reported in the literature does not affect the method of transferring interface properties to the bulk phase stability limit.