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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 ORCID: https://orcid.org/0000-0002-8271-0545, 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: 22 Oct 2022 21:13
URI: https://orca.cardiff.ac.uk/id/eprint/98608

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