Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n -Hexane, n -Decane, n -Hexadecane, Cyclohexane, and Squalane

Othonas A. Moultos, Ioannis N. Tsimpanogiannis, Athanassios Z. Panagiotopoulos, J. P.Martin Trusler, Ioannis G. Economou

Research output: Contribution to journalArticle

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Abstract

Atomistic molecular dynamics simulations were carried out to obtain the diffusion coefficients of CO2 in n-hexane, n-decane, n-hexadecane, cyclohexane, and squalane at temperatures up to 423.15 K and pressures up to 65 MPa. Three popular models were used for the representation of hydrocarbons: the united atom TraPPE (TraPPE-UA), the all-atom OPLS, and an optimized version of OPLS, namely, L-OPLS. All models qualitatively reproduce the pressure dependence of the diffusion coefficient of CO2 in hydrocarbons measured recently, and L-OPLS was found to be the most accurate. Specifically for n-alkanes, L-OPLS also reproduced the measured viscosities and densities much more accurately than the original OPLS and TraPPE-UA models, indicating that the optimization of the torsional potential is crucial for the accurate description of transport properties of long chain molecules. The three force fields predict different microscopic properties such as the mean square radius of gyration for the n-alkane molecules and pair correlation functions for the CO2-n-alkane interactions. CO2 diffusion coefficients in all hydrocarbons studied are shown to deviate significantly from the Stokes-Einstein behavior.

Original languageEnglish
Pages (from-to)12890-12900
Number of pages11
JournalJournal of Physical Chemistry B
Volume120
Issue number50
DOIs
Publication statusPublished - 22 Dec 2016

Fingerprint

Alkanes
Molecular Dynamics Simulation
Cyclohexane
Hydrocarbons
Hexane
Carbon Dioxide
cyclohexane
Paraffins
alkanes
diffusivity
Molecular dynamics
carbon dioxide
Carbon dioxide
diffusion coefficient
hydrocarbons
molecular dynamics
Computer simulation
Pressure
Atoms
Molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n -Hexane, n -Decane, n -Hexadecane, Cyclohexane, and Squalane. / Moultos, Othonas A.; Tsimpanogiannis, Ioannis N.; Panagiotopoulos, Athanassios Z.; Trusler, J. P.Martin; Economou, Ioannis G.

In: Journal of Physical Chemistry B, Vol. 120, No. 50, 22.12.2016, p. 12890-12900.

Research output: Contribution to journalArticle

Moultos, Othonas A. ; Tsimpanogiannis, Ioannis N. ; Panagiotopoulos, Athanassios Z. ; Trusler, J. P.Martin ; Economou, Ioannis G. / Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n -Hexane, n -Decane, n -Hexadecane, Cyclohexane, and Squalane. In: Journal of Physical Chemistry B. 2016 ; Vol. 120, No. 50. pp. 12890-12900.
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