Methane Adsorption and Self-Diffusion in Shale Kerogen and Slit Nanopores by Molecular Simulations

By Stéphane Tesson, Abbas Firoozabadi. Journal of Physical Chemistry C, 2018

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Shale gas has redefined the energy landscape in the world. The scientific community makes efforts to exploit shale gas resources with minimum environmental impact. Shale gas is mainly located in micropores and mesopores of shale rocks. Molecular simulations provide insights into the kerogen structure frameworks and hydrocarbon and nonhydrocarbon adsorption on the kerogen-accessible surface. In this work, a new method is introduced to create kerogen slit nanopores from the molecular scale with different surface roughness. The hybrid molecular dynamics-grand canonical Monte Carlo (MD-GCMC) simulations are used to investigate methane adsorption in a rigid and flexible kerogen matrix and slit nanopores at three different temperatures and various pressures. Molecular dynamics simulations are used to study CH4 mobility in the flexible kerogen matrix and slit nanopores. Our simulation results show that the kerogen matrix is a dynamic system in which a coupling may exist between gas adsorption and kerogen matrix ...

Subfields: Environmental Chemistry, Global and Planetary Change, Mechanics of Materials

View Paper: https://www.semanticscholar.org/paper/91e906a5aef9b53a492e494154d6187a3a6154e0