Molecular dynamics study of the structural and diffusion properties of dehydrated layered double aluminum and lithium hydroxide

An atomistic model of dehydrated Cl-doped double layer aluminum–lithium hydroxide Li$ \cdot$Al$_2$OH$_6$Cl (DALH-Cl), which is a promising material for the sorption of lithium from weak brines, has been developed. The effective charges of the atoms of the system have been determined using the density derived electrostatic and chemical (DDEC6) methods. A molecular dynamics analysis of DALH-Cl has been performed within the developed model. The structural characteristics of three atomic pairs in metallic layers of DALH-Cl and the probability density distribution of atoms in the direction perpendicular to these layers have been calculated. The temperature dependence of the diffusion coefficient of lithium atoms in the space between metallic layers in the temperature range of 325–450 K has been evaluated.