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\begin{document}

\title{Methane and Carbon Dioxide in Dual-Porosity Organic Matter: Molecular
Simulations of Adsorption and Diffusion}



\author[1]{Eliska Rezlerova}%
\author[2]{John Brennan}%
\author[1]{Martin Lisal}%
\affil[1]{Institute of Chemical Process Fundamentals Czech Academy of Sciences}%
\affil[2]{US Army Research Laboratory Weapons and Materials Research Directorate}%


\vspace{-1em}



  
  \date{May 20, 2024}


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\begin{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.%
\end{abstract}%



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