(395p) Monte Carlo Simulation of Methane and Carbon Dioxide Sorption in Clay-Like Slit Pores in Relation to Shale Gas

As an important component of shale rocks, clay plays a significant role in the estimation species content and transport in shale gas reservoirs. Whereas previous investigations are mostly concerned with the gas sorption in carbonaceous materials, the dependence of the pore structure and chemical heterogeneity on the sorption behavior of gas in clay minerals needs further understanding. In this work, we present a grand canonical Monte Carlo method by using full atomistic molecular model for methane and carbon dioxide sorption in clay-like slit pores. Unlike previous computational and theoretical calculations on gas sorption in carbon slit-pores, the chemical heterogeneity of clay minerals and electrostatic interactions between gas-clay are explicitly considered. We demonstrate that both the pore structure and the chemical heterogeneity are important to the structural and sorption behavior of gas molecules resulting in different gas structural behavior in clay from that in the conventional carbon materials. Our work is believed to provide improved understanding toward the estimation species content in shale reservoirs.