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
|
Preview |
PDF
- Accepted Post-Print Version
Available under License Creative Commons Attribution Non-commercial No Derivatives. Download (927kB) | Preview |
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: | 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: | 25 Nov 2024 08:45 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/98608 |
Citation Data
Cited 21 times in Scopus. View in Scopus. Powered By Scopus® Data
Actions (repository staff only)
 |
Edit Item |
Dimensions
Dimensions