Simulation of the adsorption of CaCl2 on Mg(OH)2 planes

The adsorption behavior of Ca2+ and Cl– on Mg(OH)2 planes was simulated using Universal Force Field method. The energy, the capacity and the configuration involved in the adsorption process were estimated. The results showed that Ca2+ was easier to be adsorbed and incorporated on the (001) plane than other planes such as (100), (101) and (110) planes. The incorporation of Cl– in Mg(OH)2 was difficult since the radius for Cl– is much bigger than that of OH–. The adsorption of Ca2+ on (001) plane at elevated temperature may inhibit the growth along [001] direction, leading to occurrence of the (001) plane, the shrinkage of the (101) and (110) planes and the formation of Mg(OH)2 plates with bigger ratios of diameter to thickness.