Modeling CO2 Transport and Sorption in Carbon Slit Pores

Abstract

The need to reduce carbon dioxide (CO2) emissions is one of the most significant environmental challenges facing society. Carbon capture and storage (CCS) has the potential to mitigate gigatons of anthropogenic CO2 emissions, and is regarded as a key method for global-scale CO2 emissions reduction. Understanding CO2 adsorption and transport is crucial to the development of successful carbon capture and storage technologies. This work investigates the use of an improved potential model to directly treat CO2 electrostatic and geometric properties, thereby more accurately describing the fluid–fluid and fluid–wall interactions that determine adsorption capacity and dynamics. Nonequilibrium molecular dynamics (NEMD) simulations are conducted to investigate pore entrance effects on transport through carbon pores. CO2 interactions with pure and hydroxyl-functionalized slit and step carbon pores are simulated to investigate pore entrance effects and trade-offs among pore size, chemistry, capacity, and transport. ...