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Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations

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Abstract

Bone tissue is characterized by nanopores inside the collagen-apatite matrix where fluid can exist and flow. The description of the fluid flow within the bone has however mostly relied on a macroscopic continuum mechanical treatment of the system, and, for this reason, the role of these nanopores has been largely overlooked. However, neglecting the nanoscopic behaviour of fluid within the bone volume could result in large errors in the overall description of the dynamics of fluid. In this work, we have investigated the nanoscopic origin of fluid motion by conducting atomistic molecular dynamics simulations of water confined between two parallel surfaces of hydroxyapatite (HAP), which is the main mineral phase of mammalian bone. The polarizable core–shell interatomic potential model used in this work to simulate the HAP–water system has been extensively assessed with respect to ab initio calculations and experimental data. The structural (pair distribution functions), dynamical (self-diffusion coefficients) and transport (shear viscosity coefficients) properties of confined water have been computed as a function of the size of the nanopore and the temperature of the system. Analysis of the results shows that the dynamical and transport properties of water are significantly affected by the confinement, which is explained in terms of the layering of water on the surface of HAP as a consequence of the molecular interactions between the water molecules and the calcium and phosphate ions at the surface. Using molecular dynamics simulations, we have also computed the slip length of water on the surface of HAP, the value of which has never been reported before.

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Acknowledgments

N.H. de Leeuw is grateful to ‘Université Paris-Est Créteil’ (UPEC) for financial support received during the course of this research. T.T. Pham is grateful to the ‘Institut des sciences de l’ingénierie et des systèmes’ (INSIS) of the ‘Centre national de la recherche scientifique’ (CNRS) for financial support received during the course of this research. D. Di Tommaso would like to thank the Royal Society, UK, for the award of a Royal Society Industry Fellowship.

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The authors declare that they have no conflict of interest.

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Author notes

  1. Jamieson K. Christie

    Present address: Department of Materials, Loughborough University, Loughborough, LE11 3TU, UK

Authors and Affiliations

  1. Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 94010, Créteil Cedex, France

    Thanh Tung Pham, Thibault Lemaire & Salah Naili

  2. Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 77454, Marne la Vallée Cedex 2, France

    Evangéline Capiez-Lernout, Marius Lewerenz & Quy-Dong To

  3. Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK

    Jamieson K. Christie  & Nora H. de Leeuw

  4. School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, London, E1 4NS, UK

    Devis Di Tommaso

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Pham, T.T., Lemaire, T., Capiez-Lernout, E. et al. Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations. Theor Chem Acc 134, 59 (2015). https://doi.org/10.1007/s00214-015-1653-3

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