Molecular Dynamics Simulation of Pure n-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields

Konstantinos D. Papavasileiou, Loukas D. Peristeras, Andreas Bick, Ioannis Economou

Research output: Contribution to journalArticle

Abstract

The properties of higher n-alkanes and their mixtures is a topic of significant interest for the oil and chemical industry. However, the experimental data at high temperatures are scarce. The present study focuses on simulating n-dodecane, n-octacosane, their binary mixture at a n-dodecane mole fraction of 0.3, and a model mixture of the commercially available hydrocarbon wax SX-70 to evaluate the performance of several force fields on the reproduction of properties such as liquid densities, surface tension, and viscosities. Molecular dynamics simulations over a broad temperature range from 323.15 to 573.15 K were employed in examining a broad set of atomistic molecular models assessed for the reproduction of experimental data. The well-established united atom TraPPE (TraPPE-UA) was compared against the all atom optimized potentials for liquid simulations (OPLS) reparametrization for long n-alkanes, L-OPLS, as well as Lipid14 and MARTINI force fields. All models qualitatively reproduce the temperature dependence of the aforementioned properties, but TraPPE-UA was found to reproduce liquid densities most accurately and consistently over the entire temperature range. TraPPE-UA and MARTINI were very successful in reproducing surface tensions, and L-OPLS was found to be the most accurate in reproducing the measured viscosities as compared to the other models. Our simulations show that these widely used force fields originating from the world of biomolecular simulations are suitable candidates in the study of n-alkane properties, both in the pure and mixture states.

Original languageEnglish
Pages (from-to)6229-6243
Number of pages15
JournalJournal of Physical Chemistry B
Volume123
Issue number29
DOIs
Publication statusPublished - 28 Jun 2019

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Alkanes
Molecular Dynamics Simulation
Paraffins
alkanes
field theory (physics)
Molecular dynamics
molecular dynamics
Density of liquids
Temperature
Surface Tension
Computer simulation
Viscosity
Reproduction
Surface tension
liquids
Liquids
simulation
Chemical Industry
Atoms
Molecular Models

ASJC Scopus subject areas

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

Cite this

Molecular Dynamics Simulation of Pure n-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields. / Papavasileiou, Konstantinos D.; Peristeras, Loukas D.; Bick, Andreas; Economou, Ioannis.

In: Journal of Physical Chemistry B, Vol. 123, No. 29, 28.06.2019, p. 6229-6243.

Research output: Contribution to journalArticle

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