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

Prakash, Muthuramalingam, Lemaire, Thibault, Di Tommaso, Devis, De Leeuw, Nora, Lewerenz, Marius, Caruel, Matthieu and Naili, Salah 2017. Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach. Applied Surface Science 418 (A) , pp. 296-301. 10.1016/j.apsusc.2017.02.029

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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

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Elsevier
ISSN: 0169-4332
Date of First Compliant Deposit: 27 February 2017
Date of Acceptance: 6 February 2017
Last Modified: 07 Feb 2018 15:42
URI: http://orca-mwe.cf.ac.uk/id/eprint/98608

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