The study focused on the relation of structure, property, and application of composite prepared by organic cation intercalated montmorillonite (Mt). Herein a new kind of green and steady ionic liquid, 1-hexadecyl-3-methylimidazolium chloride monohydrate (C12mimCl), was chosen as the intercalated agent. This study used molecular dynamics (MD) modeling to examine the interlayer microstructures of montmorillonite intercalated with C12mimCl. The C12mimCl intercalation was relatively fast with a large rate constant. The process was affected by the initial concentration of the solution; the basal spacing increased to 2.08 nm after intercalation. The coordination of electrostatic interaction and hydrogen bonding expelled water molecules out of the clay gallery and bound the layer together, which led to the dehydration of clay. The intercalation of C12minCl into Mt interlayer space affected rheology of the system and improved various properties. This organic clay composite was environmentally friendly and could be used in drilling fluid system. These models provided insights into the prediction of synthesized organic cationic-clay microstructure and guidelines for relevant engineering applications.
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