Modeling the Behavior of Organic Kerogen in the Proximity of Calcite Mineral by Molecular Dynamics Simulations

Abstract

Green River oil shale, a sedimentary rock, and an agglomerate of organic kerogen and minerals is the largest reserve of shale oil in the world. The production of shale oil requires the extraction of kerogen from the minerals. Our prior experiments have shown that the kerogen in the shale lies in pores of tens of nanometers and is influenced by molecular interactions with the minerals. Calcite (CaCO3) is one of the predominant minerals present in Green River oil shale, and thus finding its interaction with kerogen is important. Molecular dynamics simulation is utilized in the present study to investigate the interactions between calcite mineral and the Green River kerogen which is Type I kerogen. The CHARMm force field parameters of calcite are derived from available parameters that are based on a rigid ion model. The expanded model of calcite is merged on top of the 12-unit kerogen model to study their interactions at NTP (Normal Temperature and Pressure) conditions. All the hydrocarbon fragments of kerog...