Journal of Materials Science

, Volume 43, Issue 7, pp 2387–2392 | Cite as

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

  • Qi Wang
  • Lan Xiang
  • Ying Cai Zhang
  • Yong Jin
Novel Routes of Advanced Materials Processing and Applications


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.


Sorbate Hydrothermal Treatment CaCl2 Concentration Equilibrium Morphology Universal Force Field 
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Copyright information

© Springer Science+Business Media, LLC 2007

Authors and Affiliations

  1. 1.Department of Chemical EngineeringTsinghua UniversityBeijingChina

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