Molecular Modeling of the Volumetric and Thermodynamic Properties of Kerogen: Influence of Organic Type and Maturity

Molecular modeling is applied to a representative array of kerogens for the purpose of obtaining quantitative predictions of thermodynamic properties from quantum mechanics and volumetric properties from molecular dynamics. The kerogen model units (175–260 carbon atoms) have been built in the MedeA environment from the sole consideration of the elemental analysis and functional group analysis documented in the work of Exxon and IFP-EN scientists [Kelemen, S. R., et al., Energy Fuels, 2007, 21 (3), pp 1548–1561]. The density results are in good agreement with the well-documented trends of kerogen density with thermal maturity and organic type. The heat capacity in the ideal gas state is predicted to increase as…