Molecular Modeling of Interfacial, Sorptive, and Diffusive Properties of Systems for Carbon Capture and Storage Applications

Abstract

Carbon capture and storage has been considered as a promising way to mitigate global warming by reducing greenhouse gas emissions. Understanding of the interfacial, sorptive, and diffusive properties of related systems are of significant importance. For example, interfacial tension controls the capillary forces in the caprock, which act to avoid upward migration of the stored fluid and play an important role in related enhanced oil recovery processes. The optimal design of many carbon capture and storage processes requires understanding the properties of porous media, e.g., clay and kerogen. The capability of porous media for storing carbon dioxide depends on its adsorption properties, while the separation timescale of porous media for capturing carbon dioxide can be dictated by their transport properties. The objective of this dissertation is to enhance the understanding of the processes mentioned above. Molecular simulation techniques and theoretical methods are applied in this dissertation to gain molecular insights on three types of relevant systems: fluid mixtures, fluids in amorphous porous media, and fluids in ordered porous media.