Interfacial properties of hydrogen-methane system from inhomogeneous fluid theories

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 sys...

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Bibliographic Details
Published in:International journal of hydrogen energy 2021-11, Vol.46 (80), p.39719-39727
Main Authors: Cea-Klapp, Esteban, Polishuk, Ilya, González-Barramuño, Bastian, Canales, Roberto I., Gajardo-Parra, Nicolás, Quinteros-Lama, Héctor, Garrido, José Matías
Format: Article
Language:English
Subjects:
Hydrogen
Interfacial properties
Methane
Molecular dynamics
Phase equilibria
SAFT
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Summary: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. •Interfacial properties of hydrogen/methane mixture are calculated.•Coarse grained models reproduce the interfacial properties of hydrogen/methane mixture.•Hydrogen is absorbed on the interface of methane-rich phase.
ISSN:0360-3199
1879-3487
DOI:10.1016/j.ijhydene.2021.09.226