Molecular modeling of clay minerals: A thirty-year journey and future perspectives

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The growing demand for a deeper understanding and improved utilization of clay minerals has raised a pressing need for a comprehensive review of the latest advancements and future prospects for their molecular-scale modeling. This paper addresses this need by providing an in-depth review of the topics investigated during the past 30 years. Beginning with an introduction to classification of clay minerals, molecular modeling of clay minerals and a concise historical overview, this paper delves into the molecular simulation methods for clay minerals, with detailed discussions on force fields, computational packages, and simulation ensembles. The nanoscale energy variation within clay minerals is described, covering hydration, interaction, free and adsorption energies. The analysis is then extended to the nanoscale mechanical response and properties of clay minerals, including basal spacing, swelling pressures, and elastic moduli and simulation of complex stress states, while considering the effect of various factors on such properties. Furthermore, the paper discusses adsorption and diffusion of water, ions, and organic molecules, along with the capture and mineralization of CO2 within clay minerals. The review concludes by summarizing key findings and outlining the ongoing need for clay mineral modeling, emphasizing the potential for significant advancements in various applications through a better understanding of the behavior of clay minerals.