Modeling Effect of Molecular Interactions on Evolution of Microstructure and Swelling and Swelling Pressure Responses in Montmorillonite Expansive Clays

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AbstractThe powerful computational, experimental and analytical techniques available to engineering researchers in the 21st century will allow geotechnical and geoenvironmental engineers for the first time to model and understand the extremely complex and important phenomenon of swelling of clays. The swelling response of expansive clays and corresponding development of swelling pressure when swelling is restrained is a result of complex clay-water interactions between particles and within the particles themselves. These interactions are the basis of the swelling behavior in expansive clays that causes tremendous damage to infrastructure in the United States and around the world. The quantitative modeling of these fundamental molecular interactions are critical for design of structures and developing solutions to prevent the detrimental effects of swelling soil, as well as for evaluating the feasibility of use of these materials for environmental engineering and other engineering applications. The focus of this project is to model the influence of interactions of clay particle-particle and clay-fluid and interlayer on swelling characteristics in expansive clays. This project uses a combination of analytical, computational and experimental techniques to develop models bridging molecular level clay-fluid interactions to macroscale response of swelling clays using a hierarchical multiscale modeling approach. The modeling techniques used are molecular dynamics and discrete element modeling and the experimental work uses vibrational microspectroscopy, atomic force microscopy and X-ray diffraction.