Atomistic Simulation of Fluids and Environmental Contaminants Confined at Clay Mineral Water Interfaces

Abstract

In this thesis, we have employed molecular dynamics simulations and enhanced sampling free energy methods to elucidate the atomistic details of the structure and dynamics of H2O/CO2, antibiotics, and NOM at clay interfaces. In Chapter 3 and 4, we have studied the structure, dynamics, and energetics of H2O/CO2 in smectite clay interlayers. The role of charge balancing cations in the adsorption of CO2 at mineral-water interfaces is discussed in Chapter 5. In Chapter 6, we have derived force field parameters for antibiotic drug molecules and modeled drug-clay composites using newly generated force field parameters. The interactions of different functional groups of NOM, their structure, orientation and affinity towards cations, in clay-water interlayers are discussed in Chapter 7 newline