Much more than any other form of carbon, kerogen undergoes
considerable
chemical and structural evolution during natural maturation. Some
properties, such as gas adsorption and transport capacity, which are
very important for key energy and environmental issues in the context
of shale hydrocarbon recovery or CO2 sequestration, may
therefore depend significantly on maturity. Here, we report on an
extension of a recent work by Atmani et al. [Energy Fuels20203415371547] in which we use the replica exchange molecular dynamics
method to investigate the natural evolution of a softwood lignin model
up to a largely overmature state with H/C = 0.13. We discuss in details
the production of a fluid during the process and the evolution of
the kerogen texture, structure, and properties via a detailed analysis
of nine kerogen models of increasing maturity. We show that the kerogen
is composed of small aromatics, branched by aliphatic chains, and
is mostly nonporous in its immature state. It becomes increasingly
aromatic during evolution, up to creating a percolating ring network
at the overmature stage, while progressively increasing in porosity.
In the final state, the overmature kerogen is highly porous, and the
results suggest the presence of mesopores, even though the latter
could not be captured due to the limited size of the simulation cell.
The series of type III kerogen models produced in this work, with
maturity ranging from immature to overmature, can be used in future
work to investigate gas adsorption and transport properties.