Molecular Dynamics Modeling of Kaolinite Particle Associations

We developed a new procedure for calculating finite-size kaolinite particles, their associations with complex surface chemistry, and the natural flexibility of sheets within particle using large-scale atomic/molecular massively parallel simulator. For first time, all possible previously described in literature were obtained an atomic method. The structural configurations shifted face-face, angular edge-edge, corner-corner, face-face-face booklet associations. simulations showed that if initial angle between two interacting particles is less than 45°, will form layer-to-layer aggregates. If larger 60°, arrangement. densities arrangements dense loose packings evaluated as function structure. densest structures, expected, layered four layers. density face-face packing was about same two. association lower density, edge-edge 3 times densest, four-layer