Ponente
Descripción
The ion exhange capacity of clays is one of the most important property of this materials that permits many applications. Cation exchange could be a complex process that take place in a short period of time. Nowadays, the atomistic details that govern the motion of cations in the framework are a challenge for the experimental techniques. However, the Molecular Dynamics simulations could be very helpful tool. The development of appropriate force fields , as CLAYFF, and the possibility to simulate during nanoseconds the clay frameworks, have permitted to study the motion of cations in these materials. In the present work, the motion of Li+ in Lithium fluorhectorite (LiFh) clays have been simulate. Two different models of clay have been used, in the first the interaction of the LiFh with a water solution permitted the cation diffusion in the 010 direction, the interlayer region. While in the second model the interaction of Li+ with water solution are in the 001 direction. The diffusion coefficient of Li+ and the dynamics of the process is study and discussed in details.
