Computational study of hydroxyapatite properties and surface interactions

Author

Bystrov, V. ; Costa, Ernesto ; Santos, Sara ; Almeida, Marta ; Kholkin, A. ; Dekhtyar, Yu. ; Bystrova, A.V. ; Kopyl, S. ; Paramonova, E.V.

Author_Institution

Dept. Mater. Eng. Cer., Univ. of Aveiro (UA), Aveiro, Portugal

fYear

2012

fDate

9-13 July 2012

Firstpage

1

Lastpage

3

Abstract

The results of computational modeling for Hydroxyapatite (HAP) nanostructures and surface interactions properties are presented in this work. HAP were studied from first principles approaches using Local Density Approximation (LDA) method in combination with various quantum-chemical (QM), including Density Functional Theory (DFT) methods, and molecular mechanical (MM, BIO CHARM) methods from HypemChem 7.5/8.0 package. Obtained data then were used for studies of interactions of HAP clusters with various species (citrates, carbon nanotubes, living cells - osteoblasts, etc.).

Keywords

ab initio calculations; bioceramics; calcium compounds; density functional theory; nanostructured materials; BIO method; CHARM method; Ca₅(PO₄)₃(OH); DFT method; HypemChem 7.5/8.0 package; LDA method; MM method; computational modeling; density functional theory; first principles approach; hydroxyapatite nanostructures; local density approximation; molecular mechanical methods; surface interactions; Computational modeling; Data models; Hydrogen; Ions; Lattices; Nanoparticles; hydroxyapatite; modeling; structures and properties; surface interactions;

fLanguage

English

Publisher

ieee

Conference_Titel

Applications of Ferroelectrics held jointly with 2012 European Conference on the Applications of Polar Dielectrics and 2012 International Symp Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (ISAF/ECAPD/PFM), 2012 Intl Symp

Conference_Location

Aveiro

Print_ISBN

978-1-4673-2668-1

Type

conf

DOI

10.1109/ISAF.2012.6297766

Filename

6297766