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January 1, 2003Physical Chemistry Chemical Physics

Computational study of interfaces between hydroxyapatite and water

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Authors

DZDirk ZahnOHOliver Hochrein

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Overview

Molecular dynamics simulation reveals structured hydration layers and reduced water mobility on hydroxyapatite surfaces, indicating calcium triangles protect hydroxyl groups from direct protonation.

Key Points

  • To elucidate the hydration dynamics and structural properties of hydroxyapatite (001) surfaces interacting with water at the molecular level.
  • Generated three distinct hydroxyapatite (Ca10(PO4)6(OH)2) surface types by cutting the ideal crystal perpendicular to the [001] direction with varying electrostatic character.
  • Conducted molecular dynamics simulations to evaluate static and dynamical interfacial properties of the water-apatite system.
  • Water molecules formed strong electrostatic bonds with surface calcium and phosphate ions, yielding multiple highly ordered hydration layers with drastically restricted water mobility.
  • Embedding calcium triangles physically prevented interfacial water from forming hydrogen bonds with lattice hydroxide ions, demonstrating that hydroxyl protonation requires prior calcium triangle decomposition.

Cite This Study

Zahn et al. (2003) studied this question.

synapsesocial.com/papers/6a95bc1237ffc7bd98333090https://doi.org/10.1039/b306358e
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