Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models

Hao Jiang, Ioannis Economou, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Phase equilibria of water/CO2 and water/n-alkane mixtures over a range of temperatures and pressures were obtained from Monte Carlo simulations in the Gibbs ensemble. Three sets of Drude-type polarizable models for water, namely the BK3, GCP, and HBP models, were combined with a polarizable Gaussian charge CO2 (PGC) model to represent the water/CO2 mixture. The HBP water model describes hydrogen bonds between water and CO2 explicitly. All models underestimate CO2 solubility in water if standard combining rules are used for the dispersion interactions between water and CO2. With the dispersion parameters optimized to phase compositions, the BK3 and GCP models were able to represent the CO2 solubility in water, however, the water composition in CO2-rich phase is systematically underestimated. Accurate representation of compositions for both water- and CO2-rich phases cannot be achieved even after optimizing the cross interaction parameters. By contrast, accurate compositions for both water- and CO2-rich phases were obtained with hydrogen bonding parameters determined from the second virial coefficient for water/CO2. Phase equilibria of water/n-alkane mixtures were also studied using the HBP water and an exponenial-6 united-atom n-alkanes model. The dispersion interactions between water and n-alkanes were optimized to Henry's constants of methane and ethane in water. The HBP water and united-atom n-alkane models underestimate water content in the n-alkane-rich phase; this underestimation is likely due to the neglect of electrostatic and induction energies in the united-atom model. (Graph Presented).

Original languageEnglish
Pages (from-to)1386-1395
Number of pages10
JournalJournal of Physical Chemistry B
Volume121
Issue number6
DOIs
Publication statusPublished - 16 Feb 2017

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Alkanes
Phase equilibria
Paraffins
alkanes
Water
water
Atoms
Solubility
Hydrogen bonds
solubility
Chemical analysis
atoms
Ethane
Methane
virial coefficients

ASJC Scopus subject areas

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

Cite this

Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models. / Jiang, Hao; Economou, Ioannis; Panagiotopoulos, Athanassios Z.

In: Journal of Physical Chemistry B, Vol. 121, No. 6, 16.02.2017, p. 1386-1395.

Research output: Contribution to journalArticle

Jiang, Hao ; Economou, Ioannis ; Panagiotopoulos, Athanassios Z. / Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models. In: Journal of Physical Chemistry B. 2017 ; Vol. 121, No. 6. pp. 1386-1395.
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