Molecular dynamics simulations of the swelling of terephthalate containing anionic clays

We report on molecular simulations of the swelling of terephthalate-containing anionic clays. We find good agreement with experimentally derived interlayer spacings, and models for the structure and dynamics of the interlayer water. We predict a swelling profile which suggests that at high water content a sharp increase in interlayer spacing will occur. The corresponding swelling curve for methanol incorporation, however, indicates a more continuous expansion.