A Journey into the Subnanometer Scale Realm of Organic Matter: An Application of Molecular Dynamics Simulation Approach

The subnanometer scale realm of organic matter has remained unexplored due to the limitations of the conventional visualization techniques such as scanning electron microscopy (SEM)/transmission electron microscopy (TEM), which are unable to resolve the underlying length scales. We report a molecular dynamics simulation-based approach to investigate the subnanometer scale kerogen structure and to evaluate the key kerogen attributes — subnanometer scale pore size distribution, kerogen porosity, and specific surface area — which unavoidably governs the state of hydrocarbons (free vs. adsorbed) trapped in subnanometer kerogen pores and also plays a crucial role in the primary expulsion (of hydrocarbons) from kerogen. The elucidation of subnanometer scale features in organic matter can significantly advance the current understanding of organic matter and the development of new strategies to enhance the hydrocarbon recovery from nanoporous geological formations such as shale reservoirs.

Keywords: Organic matter, Subnanometer scale characterization, Molecular dynamics