Molecular Simulations of Clay Minerals

Molecular Simulations of Clay Minerals provides an in-depth exploration of the latest advances in molecular and multiscale modeling techniques applied to clay minerals and their interfaces. The book examines the influence of polarizability on clay-water interactions and offers detailed insights into the structure and dynamics of clay and other layered minerals at the molecular level. It discusses clay hydration processes, thermodynamics, and the molecular mechanisms behind cation exchange, providing a comprehensive understanding of these fundamental phenomena. The text also addresses specialized applications, including atomistic modeling related to geological nuclear waste disposal and storage, highlighting the environmental significance of clay minerals. It explores the complexation of metal cations on clays and the implications for resource extraction, as well as the development of pharmaceutical-clay nanocomposites at the atomic scale, bridging materials science and geochemistry. Additionally, the book looks into multiscale modeling of interactions between clay and organic matter, advancing knowledge on carbon cycling and soil chemistry. Further chapters provide molecular-level insights into methane hydrate formation on clay surfaces and the distribution and mobility of crude oil within clay pores, revealing critical processes relevant to energy resources and environmental remediation. This comprehensive volume equips researchers and practitioners with cutting-edge computational tools and theoretical frameworks to better understand clay minerals, fostering innovations across geochemistry, geology, environmental science, and materials engineering.

• Provides a molecular-level understanding of clay minerals
• Bridges molecular simulations with realistic applications to help researchers to find solutions using molecular simulation
• Examines the interactions of clay minerals with organic matter, heavy metals, and rare earth elements on a microscopic scale