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

Imre, Attila R. and Braun, Stephan and Kraska, Thomas (2013) Stability limits of n-nonane calculated from molecular dynamics interface simulations. Journal of Chemical Physics, 138. p. 244710. ISSN 1089-7690

Preview

Text nC9-Film-paper-revision2.pdf Download (895kB) | Preview

Abstract

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.

Actions (login required)

Edit Item