Abstract
Interlayer of layered clay minerals is fascinating two–dimensional nanospace because small molecules are adsorbed by intercalation. However, it is technically difficult to investigate detail nanostructure and dynamics of the intercalation due to narrow gallery height, both of which are significant in ideal materials design at molecular level. In this point, molecular dynamics (MD) method is a promising tool. In this review, recent progress of the MD simulation of the layered clay minerals is summarized including the intercalation of some simple molecules such as H2O, CO2 and CH4 and also adsorption property of aromatic compounds of organoclay.
