Molecular Dynamics Simulation of Basal Spacing, Energetics, and Structure Evolution of a Kaolinite-Formamide Intercalation Complex and Their Interfacial Interaction.

ABSTRACT: Molecular dynamics simulations were performed on kaolinite-formamide complex models with various numbers of formamide molecules loaded in the kaolinite interlayer to explore the basal spacing, energetics, and structure evolution of the kaolinite-formamide complex during the intercalation process. Additionally, the interfacial interactions of formamide with kaolinite interlayer surfaces were calculated. The calculation revealed that the basal spacing of kaolinite was enlarged to 9.6 Å at the beginning of intercalation. Formamide was arranged as a monolayer structure in the kaolinite interlayer with the molecular plane oriented at small angles with respect to the interlayer surface. With continuous intercalation, the basal spacing readily reached a stable stage at 10.6 Å, where formamide rea

SUBMITTER: Zhang S 

PROVIDER: S-EPMC5896007 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature