Title :
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
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;
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
DOI :
10.1109/ISAF.2012.6297766
