Enthalpy of dissociation of the mixed methane + propane sII hydrate along the three-phase equilibrium line

Abstract

AbstractWe present a detailed overview of the calculation of the enthalpy of dissociation of structure II pure propane or mixed methane + propane hydrates, focussing primarily on methods that are based on either the Clausius-Clapeyron equation or the direct calculation of the enthalpies of all the components that are involved in the hydrate dissociation reaction. Molecular dynamics simulations are used extensively in order to calculate the enthalpies and molar volumes of water, methane, propane, and the sII mixed hydrate (with variant degree of occupancy) at pressure and temperature conditions along the three-phase (Hydrate–Liquid water–Vapor or Hydrate–Liquid water–Liquid hydrocarbon) equilibrium line.KEYWORDS: Methane +propane hydratesmolecular dynamics simulationsenthalpy of dissociationClausius-Clapeyron AcknowledgmentsWe acknowledge PRACE for awarding us access to JUWELS at GCS@FZJ, Germany.Disclosure statementNo potential conflict of interest was reported by the author(s).