Enthalpy of dissociation of methane hydrates at a wide pressure and temperature range

Ioannis N. Tsimpanogiannis, Vasileios K. Michalis, Ioannis Economou

Research output: Contribution to journalArticle

Abstract

We present a detailed overview of the calculation of the enthalpy of dissociation of methane hydrates, focusing primarily on methods that are based on either the Clapeyron equation or the direct calculation of the enthalpies of all the components that are involved in the dissociation reaction. Molecular dynamics simulations are used extensively in order to calculate the enthalpies and molar volumes of water, methane, and sI methane hydrate (with variant degree of occupancy) at pressure and temperature conditions along the three-phase (Hydrate – Liquid water – Vapor) equilibrium line. While for temperatures lower than 304 K there is a consensus that the enthalpy of dissociation is independent of temperature, the case for temperatures higher than 304 K is not that clear, particularly for the case when the Clapeyron equation is used. Therefore, new experimental measurements are required for the higher temperatures to shed light to the problem. In addition, the aqueous solubility of methane is calculated using the phase coexistence approach, resulting in accurate predictions when using the TIP4P/Ice water model and the OPLS-UA model for methane.

Original languageEnglish
Pages (from-to)30-40
Number of pages11
JournalFluid Phase Equilibria
Volume489
DOIs
Publication statusPublished - 15 Jun 2019

Fingerprint

Methane
Hydrates
hydrates
Enthalpy
methane
enthalpy
dissociation
Temperature
temperature
Water
Steam
Ice
Density (specific gravity)
Water vapor
water
water vapor
Molecular dynamics
ice
solubility
Solubility

Keywords

  • Enthalpy
  • Methane hydrate
  • Methane solubility
  • Molecular dynamics simulations
  • Phase equilibria

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Enthalpy of dissociation of methane hydrates at a wide pressure and temperature range. / Tsimpanogiannis, Ioannis N.; Michalis, Vasileios K.; Economou, Ioannis.

In: Fluid Phase Equilibria, Vol. 489, 15.06.2019, p. 30-40.

Research output: Contribution to journalArticle

Tsimpanogiannis, Ioannis N. ; Michalis, Vasileios K. ; Economou, Ioannis. / Enthalpy of dissociation of methane hydrates at a wide pressure and temperature range. In: Fluid Phase Equilibria. 2019 ; Vol. 489. pp. 30-40.
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