  In this work, we develop a theoretical approach to evaluate maturation
process of kerogen-like material, involving molecular dynamic reactive modeling
with a reactive force field to simulate the thermal stress. The Morwell coal
has been selected to study the thermal evolution of terrestrial organic matter.
To achieve this, a structural model is first constructed based on models from
the literature and analytical characterization of our samples by modern 1-and
2-D NMR, FTIR, and elemental analysis. Then, artificial maturation of the
Morwell coal is performed at low conversions in order to obtain, quantitative
and qualitative, detailed evidences of structural evolution of the kerogen upon
maturation. The observed chemical changes are a defunctionalization of the
carboxyl, carbonyl and methoxy functional groups coupling with an increase of
cross linking in the residual mature kerogen. Gaseous and liquids hydrocarbons,
essentially CH4, C4H8 and C14+ liquid hydrocarbons, are generated in low
amount, merely by cleavage of the lignin side chain.
