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

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

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
Volume407
DOIs
Publication statusPublished - 22 Mar 2015

Fingerprint

Alkanes
Methane
Butane
butanes
Paraffins
alkanes
Molecular dynamics
methane
diffusion coefficient
molecular dynamics
Water
Computer simulation
water
simulation
Einstein equations
Temperature
Molecular structure
field theory (physics)
Dilution
temperature

Keywords

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

ASJC Scopus subject areas

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

Cite this

Molecular dynamics simulations of the diffusion coefficients of light n-alkanes in water over a wide range of temperature and pressure. / Michalis, Vasileios K.; Moultos, Othonas A.; Tsimpanogiannis, Ioannis N.; Economou, Ioannis.

In: Fluid Phase Equilibria, Vol. 407, 22.03.2015, p. 236-242.

Research output: Contribution to journalArticle

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AU - Economou, Ioannis

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