Recent advances in molecular simulation of oil shale kerogen

Kerogen is the most abundant source of natural organic matter in the world, and the research of kerogen to promote its utilization is of great significance to the development of unconventional fossil energy. Molecular simulation is a research method that is extremely suitable for investigating the detailed characteristics and physical/chemical processes of kerogen at atomic level. This work introduces some basic knowledge of molecular simulation that is useful in analyzing kerogen. We also review the molecular simulation studies of kerogen’s structure, geological processes, interactions with minerals and shale gases, and pyrolysis. For each research application of molecular simulation on kerogen, directions for future research are proposed.