Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach
Applied Surface Science
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© 2017 Elsevier B.V.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.
AuthorsPrakash, M; Lemaire, T; Di Tommaso, D; de Leeuw, N; Lewerenz, M; Caruel, M; Naili, S
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