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

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.
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https://hal-upec-upem.archives-ouvertes.fr/hal-01590925
Contributor : Thibault Lemaire Connect in order to contact the contributor
Submitted on : Wednesday, September 20, 2017 - 2:33:35 PM
Last modification on : Saturday, January 15, 2022 - 4:10:17 AM

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M. Prakash, T. Lemaire, N. H. de Leeuw, Marius Lewerenz, Devis Di Tommaso, et al.. Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach. Applied Surface Science, Elsevier, 2017, 418, pp.296-301. ⟨10.1016/j.apsusc.2017.02.029⟩. ⟨hal-01590925⟩

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