Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach

Applied Surface Science, 418:296–301 🔗

Abstract

Water diffusion in the vicinity of hydroxyapatite (HAP) crystals is a key issue to describe biomineralization process. In this study, a configuration of parallel HAP platelets mimicking bone nanopores is proposed to characterize the nanoscopic transport properties of water molecules at HAP-water surface and interfaces using various potential models such as combination of the Core-Shell (CS) model, Lennard-Jones (LJ) potentials with SPC or SPC/E water models. When comparing all these potentials models, it appears that the core-shell potential for HAP together with the SPC/E water model more accurately predicts the diffusion properties of water near HAP surface. Moreover, we have been able to put into relief the possibility of observing hydroxyl (OH-) ion dissociation that modifies the water structure near the HAP surface.

Reference

@article{prakash-2017,
  title = {Transport Properties of Water Molecules Confined between Hydroxyapaptite Surfaces: {{A Molecular}} Dynamics Simulation Approach},
  shorttitle = {Transport Properties of Water Molecules Confined between Hydroxyapaptite Surfaces},
  author = {Prakash, Muthuramalingam and Lemaire, Thibault and Di Tommaso, Devis and family=Leeuw, given=Nora, prefix=de, useprefix=true and Lewerenz, Marius and Caruel, Matthieu and Naili, Salah},
  date = {2017-10},
  journaltitle = {Applied Surface Science},
  volume = {418},
  pages = {296--301},
  issn = {01694332},
  doi = {10/gmtzzr},
  url = {https://linkinghub.elsevier.com/retrieve/pii/S016943321730380X},
  langid = {english},
}