Molecular Simulation of Bulk Organic Matter in Type II Shales in the Middle of the Oil Formation Window

In
this work, we use molecular simulations to determine the structural
and physical properties of the organic matter present in type II shales
in the middle of the oil generation window. The construction of molecular
models of organic matter constrained by experimental data is discussed.
Using a realistic molecular model of organic matter, we generate,
by molecular dynamics simulations, structures that mimic bulk organic
matter under typical reservoir conditions. Consistent results on density,
diffusion, and specific adsorption are found between simulated and
experimental data. These structures enable us to provide information
on the fluid distribution within the organic matter, the pore size
distributions, the isothermal compressibility, and the dynamic of
the fluids within the kerogen matrix. This study shows that a consistent
description at the molecular level combined with molecular simulations
can be useful, in complement of experiments, to investigate the organic
matter present in shales.