Electronic Thesis/Dissertation


Computational Simulations of Clay Swelling in Hydrocarbon−Carbon Dioxide−Water Mixture Open Access

The main aim of this dissertation is to study the clay swelling in hydrocarbon−carbon dioxide (CO2)−water mixture. The equilibrium sorption configurations, as well as the structure and dynamics of water−methane binary mixture, water−CO2 binary mixture, and water−methane−CO2 ternary mixture between charged clay surfaces, are investigated by grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The chemical potentials of each component at specific temperatures and pressures are calculated. These chemical potentials are used in the GCMC simulations to determine the contents of each component in the clay interlayer. The results are used as initial inputs for further MD simulations to investigate the static and dynamic properties of the confined mixture. The simulation results provide molecular insights into the behavior of hydrocarbon−CO2−water mixture in clay interlayers and have important implications in oil and gas exploration and production, CO2 geologic sequestration and CO2 enhanced oil and gas recovery.

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