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Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes

Martin, Marcus G., Siepmann, J. Ilja·1998·The Journal of Physical Chemistry B
DOI 10.1021/jp972543+
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Abstract

A new set of united-atom Lennard-Jones interaction parameters for n -alkanes is proposed from fitting to critical temperatures and saturated liquid densities. Configurational-bias Monte Carlo simulations in the Gibbs ensemble were carried out to determine the vapor−liquid coexistence curves for methane to dodecane using three united-atom force fields: OPLS [Jorgensen, et al. J. Am . Chem . Soc . 1984, 106, 813], SKS [Siepmann, et al. Nature 1993, 365, 330], and TraPPE. Standard specific densities and the high-pressure equation-of-state for the transferable potentials for phase equilibria (TraPPE) model were studied by simulations in the isobaric−isothermal and canonical ensembles, respectively. It is found that one set of methyl and methylene parameters is sufficient to accurately describe the fluid phases of all n -alkanes with two or more carbon atoms. Whereas other n -alkane force fields employ methyl groups that are either equal or larger in size than the methylene groups, it is demonstrated here that using a smaller methyl group yields a better fit to the set of experimental data. As should be expected from an effective pair potential, the new parameters do not reproduce experimental second virial coefficients. Saturated vapor pressures and densities show small, but systematic deviation from the experimental data.

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Metadata

Authors
Martin, M. G., & Siepmann, J. I.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
1998-03-17
Volume
102
Issue
14
Pages
2569-2577
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp972543+
OpenAlex
W2078402834
Cited by
2,953
References
1
FWCI
25.33
Type
journal article
Language
en
Open access
closed

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