Exploration of the vapour-liquid phase equilibria and critical points of triacontane isomers

Nikolay D. Zhuravlev, J. Ilja Siepmann

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32 Scopus citations


Direct configurational-bias Monte Carlo simulations in the Gibbs ensemble have been used to determine the vapor-liquid coexistence curves and critical points of three C30H62 isomers: n-triacontane (Tc = 851 K, ρc = 0.202 g cm-3), 11-nonylheneicosane (Tc = 835 K, ρc = 0.208 g cm-3), and 2,6,10,15,19,23-hexamethyltetracosane, also called 'squalane' (Tc = 807 K, ρc = 0.244 g cm-3). The calculations show that the molecular shape can have a substantial influence on the phase diagrams of isomeric alkanes and that, in particular, squalane deviates significantly from the principle of corresponding states.

Original languageEnglish (US)
Pages (from-to)55-61
Number of pages7
JournalFluid Phase Equilibria
Issue number1-2
StatePublished - Jun 1997

Bibliographical note

Funding Information:
Financial support from the Petroleum Research Fund, administered by the American Chemical Society (Grant No. 29960-AC9), and through a Camille and Henry Dreyfus New Faculty Award is gratefully acknowledged. Part of the computer resources were provided by the University of Minnesota-IBM Shared Research Project.


  • Isomeric alkanes
  • Molecular simulation
  • Statistical mechanics
  • Vapor-liquid equilibria

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