Molecular dynamics simulations of the diffusion coefficients of light n-alkanes in water over a wide range of temperature and pressure

Vasileios K. Michalis, Othonas A. Moultos, Ioannis N. Tsimpanogiannis, Ioannis Economou

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22 Citations (Scopus)


The diffusion coefficients of the first five n-alkanes in water at infinite dilution have been obtained from molecular dynamics simulations over a wide range of temperatures at 0.1. MPa and additionally, for methane and n-butane, at higher pressures up to 200. MPa. Comparison with available experimental data provides confidence in the accuracy of the predictions using the TIP4P/2005 model for water and the TraPPE force field for n-alkanes. Additionally, a Speedy-Angell-type phenomenological equation that captures the pressure and temperature behavior of the methane and n-butane is provided which can be used for engineering calculations. Furthermore, it is shown that the diffusion coefficients of methane and n-butane obey the Stokes-Einstein equation. Finally, the molecular structure of water- n-alkane mixtures is examined.

Original languageEnglish
Pages (from-to)236-242
Number of pages7
JournalFluid Phase Equilibria
Publication statusPublished - 22 Mar 2015



  • Diffusion coefficient
  • HO
  • Molecular dynamics
  • N-alkanes
  • Paraffin
  • Simulations

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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