Interfacial properties of hydrogen-methane system from inhomogeneous fluid theories

Esteban Cea-Klapp, Ilya Polishuk, Bastian González-Barramuño, Roberto I. Canales, Nicolás Gajardo-Parra, Héctor Quinteros-Lama, José Matías Garrido

Research output: Contribution to journalArticlepeer-review


An accurate description of the interfacial behavior in hydrogen-methane system is important for the hydrogen industry to design the transport and storage stages of hydrogen blends in the natural gas network. This research aims at providing accurate description of the interfacial behavior in this system up to 40 bar and temperatures from 95 up to 170 K, along with its macroscopic and microscopic properties calculated by the Density Gradient Theory (DGT) coupled with SAFT-VR- Mie equation of state. This modelling framework is compared with the Coarse-Grained Molecular Dynamics (CG-MD) simulations performed using the direct coexistence technique. It is demonstrated that both methods provide particularly accurate estimations of macroscopic and microscopic properties over a broad range of thermodynamic conditions, in which the surface tension computed with both DGT and MD simulations are in very good agreement with the available experimental data, confirming thus the reliability of the CG models.

Original languageEnglish
Pages (from-to)39719-39727
Number of pages9
JournalInternational Journal of Hydrogen Energy
Issue number80
StatePublished - 18 Nov 2021


  • Hydrogen
  • Interfacial properties
  • Methane
  • Molecular dynamics
  • Phase equilibria
  • SAFT

All Science Journal Classification (ASJC) codes

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology


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