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Methane and Carbon Dioxide in Dual-Porosity Organic Matter: Molecular Simulations of Adsorption and Diffusion
  • Eliska Rezlerova,
  • John Brennan,
  • Martin Lisal
Eliska Rezlerova
Institute of Chemical Process Fundamentals Czech Academy of Sciences
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John Brennan
US Army Research Laboratory Weapons and Materials Research Directorate
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Martin Lisal
Institute of Chemical Process Fundamentals Czech Academy of Sciences
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Abstract

The manuscript describes a computational study that provides molecular-level insight into shale gas adsorption and transport in shale rocks, which are composed of organic and inorganic matter. Atomistic simulations were used to generate realistic models of the organic matter structures with both micro- and mesoporosity, and correspond to mature and overmature type-II kerogens. These porous material models are unique to most other previous kerogen models since they contain other components (asphaltene/resin, hydrocarbons and carbon dioxide/water fractions) that are typically not modeled. The inclusion of these additional components significantly influences the resulting porous structure characteristics. The adsorption and diffusion behavior of methane (as a shale gas proxy) and methane/carbon dioxide mixtures were simulated in the model structures. Several key industrial-relevant findings are described in the manuscript.

Peer review status:ACCEPTED

30 Mar 2020Submitted to AIChE Journal
06 Apr 2020Submission Checks Completed
06 Apr 2020Assigned to Editor
23 Apr 2020Reviewer(s) Assigned
21 May 2020Editorial Decision: Revise Major
23 Jun 20201st Revision Received
23 Jun 2020Submission Checks Completed
23 Jun 2020Assigned to Editor
24 Jun 2020Reviewer(s) Assigned
02 Jul 2020Editorial Decision: Accept