Computing the structure of pillared Clays



The behavior of an organic cation in a pillared clay has been successfully simulated taking into account both long-range electrostatic interact-ions and short-range interactions between cation guests and host lattice. Anilinium cation pillars in vermiculite (a high charge density smectite) is the system studied and the simulations (e.g. see figure) compare favorably with the experimental 3D crystal structure.

original image