caa a22 4500 605488312 CHVBK 20210128100454.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00214-015-1653-3 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1653-3 Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations [Elektronische Daten] [Thanh Pham, Thibault Lemaire, Evangéline Capiez-Lernout, Marius Lewerenz, Quy-Dong To, Jamieson Christie, Devis Di Tommaso, Nora de Leeuw, Salah Naili] 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. Springer-Verlag Berlin Heidelberg, 2015 Water properties nationallicence Nanopores nationallicence Hydroxyapatite nationallicence Bone fluid flow nationallicence Pham Thanh Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 94010, Créteil Cedex, France aut Lemaire Thibault Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 94010, Créteil Cedex, France aut Capiez-Lernout Evangéline Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 77454, Marne la Vallée Cedex 2, France aut Lewerenz Marius Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 77454, Marne la Vallée Cedex 2, France aut To Quy-Dong Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 77454, Marne la Vallée Cedex 2, France aut Christie Jamieson Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ, London, UK aut Di Tommaso Devis School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, E1 4NS, London, UK aut de Leeuw Nora Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ, London, UK aut Naili Salah Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 94010, Créteil Cedex, France aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-14 1432-881X 134:5<1 2015 134 214 https://doi.org/10.1007/s00214-015-1653-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1653-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Pham Thanh Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 94010, Créteil Cedex, France aut NATIONALLICENCE 700 1- Lemaire Thibault Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 94010, Créteil Cedex, France aut NATIONALLICENCE 700 1- Capiez-Lernout Evangéline Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 77454, Marne la Vallée Cedex 2, France aut NATIONALLICENCE 700 1- Lewerenz Marius Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 77454, Marne la Vallée Cedex 2, France aut NATIONALLICENCE 700 1- To Quy-Dong Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 77454, Marne la Vallée Cedex 2, France aut NATIONALLICENCE 700 1- Christie Jamieson Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ, London, UK aut NATIONALLICENCE 700 1- Di Tommaso Devis School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, E1 4NS, London, UK aut NATIONALLICENCE 700 1- de Leeuw Nora Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ, London, UK aut NATIONALLICENCE 700 1- Naili Salah Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 94010, Créteil Cedex, France aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-14 1432-881X 134:5<1 2015 134 214