Molecular simulation of phase equilibria for water-methane and water-ethane mixtures

Jeffrey R. Errington, Georgios C. Boulougouris, Ioannis Economou, Athanassios Z. Panagiotopoulous, Doros N. Theodorou

Research output: Contribution to journalArticle

111 Citations (Scopus)

Abstract

Monte Carlo simulations were used to calculate water-methane and water-ethane phase equilibria over a wide range of temperatures and pressures. Simulations were performed from room temperature up to near the critical temperature of water and from subatmospberic pressure to 3000 bar. The Henry's law constants of the hydrocarbons in water were calculated from Widom test particle insertions. The Gibbs ensemble Monte Carlo method was used for simulation of the water-rich and hydrocarbon-rich phases at higher pressures. Two recently proposed pairwise additive intermolecular potentials that describe accurately the pure component phase equilibria were used in the calculations. Equations of state for associating fluids were also used to predict the phase behavior. In all cases, calculations were compared with experimental data. For the highly nonideal hydrogen bonding mixtures studied here, molecular simulation-based predictions of the mutual solubilities are accurate within a factor of 2, which is comparable with the accuracy of the best equations of state.

Original languageEnglish
Pages (from-to)8865-8873
Number of pages9
JournalJournal of Physical Chemistry B
Volume102
Issue number44
Publication statusPublished - 29 Oct 1998
Externally publishedYes

Fingerprint

Ethane
Methane
Phase equilibria
ethane
methane
Water
water
Hydrocarbons
Equations of state
Pressure
simulation
Temperature
equations of state
hydrocarbons
Henry law
Monte Carlo Method
Hydrogen Bonding
Phase behavior
Solubility
Monte Carlo method

ASJC Scopus subject areas

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

Cite this

Errington, J. R., Boulougouris, G. C., Economou, I., Panagiotopoulous, A. Z., & Theodorou, D. N. (1998). Molecular simulation of phase equilibria for water-methane and water-ethane mixtures. Journal of Physical Chemistry B, 102(44), 8865-8873.

Molecular simulation of phase equilibria for water-methane and water-ethane mixtures. / Errington, Jeffrey R.; Boulougouris, Georgios C.; Economou, Ioannis; Panagiotopoulous, Athanassios Z.; Theodorou, Doros N.

In: Journal of Physical Chemistry B, Vol. 102, No. 44, 29.10.1998, p. 8865-8873.

Research output: Contribution to journalArticle

Errington, JR, Boulougouris, GC, Economou, I, Panagiotopoulous, AZ & Theodorou, DN 1998, 'Molecular simulation of phase equilibria for water-methane and water-ethane mixtures', Journal of Physical Chemistry B, vol. 102, no. 44, pp. 8865-8873.
Errington JR, Boulougouris GC, Economou I, Panagiotopoulous AZ, Theodorou DN. Molecular simulation of phase equilibria for water-methane and water-ethane mixtures. Journal of Physical Chemistry B. 1998 Oct 29;102(44):8865-8873.
Errington, Jeffrey R. ; Boulougouris, Georgios C. ; Economou, Ioannis ; Panagiotopoulous, Athanassios Z. ; Theodorou, Doros N. / Molecular simulation of phase equilibria for water-methane and water-ethane mixtures. In: Journal of Physical Chemistry B. 1998 ; Vol. 102, No. 44. pp. 8865-8873.
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