Transport Properties of Perfluoroalkanes Using Molecular Dynamics Simulation: Comparison of United- and Explicit-Atom Models

Clare McCabe*, Dmitry Bedrov, Oleg Borodin, Grant D. Smith, Peter T. Cummings

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)

Abstract

We compare the results of an explicit-atom model (Borodin, O.; Smith, G. D.; Bedrov, D. J. Phys. Chem. B 2002, 106, 9912-9922) for perfluoralkanes with those of a united-atom model (Cui, S. T.; Siepmann, J. I.; Cochran, H. D.; Cummings, P. T. Fluid Phase Equilib. 1998, 146, 51-61) in the prediction of transport properties for short perfluoralkanes. The predicted viscosities from the two force fields are compared against each other and with experiment or correlations of experimental data. We find that the explicit-atom model predicts the Newtonian viscosity of short perfluoroalkane molecules in excellent agreement with experimental data and, in most cases, within experimental error, whereas the united-atom model underpredicts the Newtonian viscosity. Additional dynamical properties, including the diffusion coefficients from both models, are also reported.

Original languageEnglish
Pages (from-to)6956-6961
Number of pages6
JournalIndustrial and Engineering Chemistry Research
Volume42
Issue number26
DOIs
Publication statusPublished - 1 Dec 2003

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

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