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

S. Braun, A. Imre, T. Kraska

Research output: Contribution to journalArticle

5 Citations (Scopus)

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.

Original languageEnglish
Article number244710
JournalThe Journal of Chemical Physics
Volume138
Issue number24
DOIs
Publication statusPublished - Jun 28 2013

Fingerprint

nonanes
Molecular Dynamics Simulation
Interfaces (computer)
Molecular dynamics
molecular dynamics
Molecules
molecules
liquid-vapor interfaces
Alkanes
Phase stability
simulation
Thermodynamics
alkanes
Vapors
alignment
deviation
thermodynamics
Computer simulation
Liquids
symmetry

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry
  • Medicine(all)

Cite this

Stability limits of n-nonane calculated from molecular dynamics interface simulations. / Braun, S.; Imre, A.; Kraska, T.

In: The Journal of Chemical Physics, Vol. 138, No. 24, 244710, 28.06.2013.

Research output: Contribution to journalArticle

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