Molecular simulation of water behaviors on crystal faces of hydroxyapatite |
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Authors: | Haihua Pan Jinhui Tao Tao Wu Ruikang Tang |
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Institution: | (1) Department of Chemistry, Zhejiang University, Hangzhou, 310027, China;(2) Center for Biomaterials and Biopathways, Zhejiang University, Hangzhou, 310027, China |
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Abstract: | The water behavior on (001) and (100) crystal faces of hydroxyapatite (HAP) were studied using molecular dynamics (MD) simulations.
The study showed that the water molecules between the HAP faces were under conditions of strong electrical field and high
pressure, and hence formed 2–3 well-organized water layers on the crystal surfaces. These structured water layers had ice-like
features. Compared with the crystallographic 100] direction of HAP, the polarity along the 001] direction was stronger,
which resulted in more structured water layers on the surface. The interaction of water molecules with the calcium and phosphate
sites at the HAP-water interface was also studied. The results indicated the multiple pathways of water adsorption onto the
HAP surfaces. This study revealed the formation and the detailed structure of water layers on HAP surfaces and suggested that
the interfacial water played an important role in stabilizing the HAP particles in aqueous solutions.
Translated from Chinese Journal of Inorganic Chemistry, 2006, 22(8): 1392–1400 (in Chinese) |
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Keywords: | hydroxyapatite structured water layer adsorption interface molecular simulation |
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