Modeling and Computation of Hydroxyapatite Nanostructures and Properties


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Hydroxyapatite (Ca5(PO4)3 OH) (HAp) is a crystalline structure and composition analogue to calcified tissues of vertebrates. The biomedical significance of HAp is its bioactivity – HAp ceramics leads to the formation of new bone on their surface. HAp properties are ascribed to the characteristic surface structure of HAp, while the detailed mechanism is still unknown. Modeling and computation of HAp molecular nanostructures, exploration of the possible mechanisms of its surface charging (polarization), based on proton transfer, and the discussion of the adhesion properties of HAp nanoparticles and ceramics are the aim of the work.



Materials Science Forum (Volumes 514-516)

Edited by:

Paula Maria Vilarinho




V. Bystrov et al., "Modeling and Computation of Hydroxyapatite Nanostructures and Properties", Materials Science Forum, Vols. 514-516, pp. 1434-1437, 2006

Online since:

May 2006




[1] N. Hitmi, D. Chatain, C. LaCabanne, J. Dugas, J.C. Trombe, C. Rey and G. Montel, Solid State Communications, Vol. 33, 1980, pp.1003-1004.

DOI: 10.1016/0038-1098(80)90301-4

[2] N. Hitmi, C. LaCabanne and R.A. Young, J. Phys. Chem. Solids, Vol. 47, No6, 1986, pp.533-546.

[3] S. Nakamura, H. Takeda and K. Yamashita. Proton transport polarization and depolarization of hydroxyapatite. J. Appl. Phys., Vol. 89, No. 10, 15 May 2001, pp.5386-5392.

DOI: 10.1063/1.1357783

[4] M. Ueshima, S. Nakamura, and K. Yamashita. Huge, Millicoulomb Charge Storage in Ceramic Hydroxyapatiteby Bimodal Electric Polarization. Advanced Materials, Vol. 14, No 8, 2002, pp.591-595.

DOI: 10.1002/1521-4095(20020418)14:8<591::aid-adma591>;2-7

[5] V. Bystrov, E. Paramonova, N. Bystrova, A. Sapronova, S. Fioppov. Computational molecular nanostructures and mechanical/adhesion properties of Hydroxyapatite. In: Micro- and Nanostructures of Biological Systems, / Ed. by G. Bischoff. - Shaker Verlag GmbH: Aachen, 2005. - pp.77-93.

[6] J. M Hughes, M. Cameron, K.D. Crowley. American Mineralogist, Vol. 74, 1989, pp.870-876.

[7] http: /www. calidris-em. com/archive. htm.

[8] http: /www. ccdc. cam. ac. uk/free_services/encifer.

[9] ftp: /ftp. geo. arizona. edu/pub/xtal/data/CIFfiles/ (074087001 and 075029501).

[10] http: /www. msi. com/viewer.

[11] http: /home. impb. psn. ru/index. php?id=div/opit/nano_res&lang=eng.

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