Viscosity of heavy n-alkanes and diffusion of gases therein based on molecular dynamics simulations and empirical correlations

Zoi A. Makrodimitri, Andreas Heller, Thomas M. Koller, Michael H. Rausch, Matthieu S H Fleys, A. N René Bos, Gerard P. Van Der Laan, Andreas P. Fröba, Ioannis Economou

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The viscosity of pure n-alkanes and n-alkane mixtures was studied by molecular dynamics (MD) simulations using the Green-Kubo method. n-Alkane molecules were modeled based on the Transferable Potential for Phase Equilibria (TraPPE) united atom force field. MD simulations at constant number of molecules or particles, volume and temperature (NVT) were performed for n-C8 up to n-C96 at different temperatures as well as for binary and six-component n-alkane mixtures which are considered as prototypes for the hydrocarbon wax produced during the Gas-To-Liquid (GTL) Fischer-Tropsch process. For the pure n-alkanes, good agreement between our simulated viscosities and existing experimental data was observed. In the case of the n-alkane mixtures, the composition dependence of viscosity was examined. The simulated viscosity results were compared with literature empirical correlations. Moreover, a new macroscopic empirical correlation for the calculation of self-diffusion coefficients of hydrogen, carbon monoxide, and water in n-alkanes and mixtures of n-alkanes was developed by combining viscosity and self-diffusion coefficient values in n-alkanes. The correlation was compared with the simulation data and an average absolute deviation (AAD) of 11.3% for pure n-alkanes and 14.3% for n-alkane mixtures was obtained.

Original languageEnglish
Pages (from-to)101-107
Number of pages7
JournalJournal of Chemical Thermodynamics
Volume91
DOIs
Publication statusPublished - 11 Aug 2015

Fingerprint

Alkanes
Paraffins
alkanes
Molecular dynamics
Gases
Viscosity
viscosity
molecular dynamics
Computer simulation
gases
simulation
Fischer-Tropsch process
diffusion coefficient
Molecules
waxes
Waxes
data simulation
Carbon Monoxide
Hydrocarbons
Carbon monoxide

Keywords

  • Diffusion coefficient
  • Heavy n-alkanes
  • Molecular dynamics simulation
  • Viscosity

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

Viscosity of heavy n-alkanes and diffusion of gases therein based on molecular dynamics simulations and empirical correlations. / Makrodimitri, Zoi A.; Heller, Andreas; Koller, Thomas M.; Rausch, Michael H.; Fleys, Matthieu S H; Bos, A. N René; Van Der Laan, Gerard P.; Fröba, Andreas P.; Economou, Ioannis.

In: Journal of Chemical Thermodynamics, Vol. 91, 11.08.2015, p. 101-107.

Research output: Contribution to journalArticle

Makrodimitri, Zoi A. ; Heller, Andreas ; Koller, Thomas M. ; Rausch, Michael H. ; Fleys, Matthieu S H ; Bos, A. N René ; Van Der Laan, Gerard P. ; Fröba, Andreas P. ; Economou, Ioannis. / Viscosity of heavy n-alkanes and diffusion of gases therein based on molecular dynamics simulations and empirical correlations. In: Journal of Chemical Thermodynamics. 2015 ; Vol. 91. pp. 101-107.
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