Computational study of interfaces between hydroxyapatite and water
Abstract
The hydration of (001) surfaces of hydroxyapatite (Ca10(PO4)6(OH)2) was elucidated by means of molecular dynamics simulation. The investigated surface types were derived from differently cutting the ideal crystal structure perpendicular to the [001] direction. Three surface types with rather different electrostatic character were investigated. Both dynamical and static properties were calculated. During the hydration process,