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

Prakash, M.; Lemaire, T.; Tommaso, Devis Di; Leeuw, Nora H. de; Lewerenz, Marius; Caruel, Matthieu; Naı̈li, S.

doi:10.1016/j.apsusc.2017.02.029

Cited by 24 publications

(13 citation statements)

References 51 publications

(63 reference statements)

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“…The interaction with the material surface can affect the local environment and modify water dynamics under confinement. This has been investigated by Prakash et al ([231], [232]) for hydroxyapatite (i.e., a component of bone mineral phase which is used as scaffold for bone repair). Prakash et al [232] characterized water transport properties by MD simulations applying different water potentials and found that the SPC/E [39] water together with the coreshell potential for hydroxyapatite is the most accurate combination for predicting diffusion properties.…”

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confidence: 99%

“…This has been investigated by Prakash et al ([231], [232]) for hydroxyapatite (i.e., a component of bone mineral phase which is used as scaffold for bone repair). Prakash et al [232] characterized water transport properties by MD simulations applying different water potentials and found that the SPC/E [39] water together with the coreshell potential for hydroxyapatite is the most accurate combination for predicting diffusion properties. With these models, Prakash et al [231] calculated the anisotropic self-diffusion coefficient of the second-order diffusion tensor and found that the perpendicular component is significantly lower than the parallel ones for all the studied widths.…”

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confidence: 99%

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Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Tsimpanogiannis

Moultos

Franco

et al. 2018

Molecular Simulation

145

115

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confidence: 99%

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confidence: 99%

Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Tsimpanogiannis

Moultos

Franco

et al. 2018

Molecular Simulation

145

115

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“…In this context, recent MD simulations conducted by some authors of this work have provided molecular-level detail about the transport of water within HAP nanopores [20,21,22,23]. Di Tommaso et al [23] showed that solvated ions in HAP pores slows the dynamics of water molecules compared to bulk liquid by enhancing the rigidity of H-bonds networks.…”

Section: Introductionmentioning

confidence: 86%

Anomalous water and ion dynamics in hydroxyapatite mesopores

Honório

Lemaire

Tommaso

et al. 2019

Computational Materials Science

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Hydroxyapatite (HAP) is the principal phase of bones, where the presence of ions in the fluids within HAP pores is critical to important phenomena such as bone remodeling, mineralization and fossilization. Classical molecular dynamics simulations of HAP pores ranging from 2 to 120 nm, containing pure water and aqueous solutions of CaCl 2 and of CaF 2 , were conducted to quantify the effect of confinement and solution composition on the dynamic properties of water and ions. Diffusion coefficients were obtained from formulations adapted to diffusion processes parallel and perpendicular to the HAP walls. A change in diffusion mechanism is observed in the direction perpendicular to the HAP walls: after a transition period proportional to the pore size, the mean squared displacement (MSD) scales with the square-root of the time instead of being linear. The presence of CaCl 2 and CaF 2 decelerates water and ion dynamics and changes in ion concentration modify the in-plane dynamics more strongly than the outplane dynamics of ions in HAP pores.

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“…However, the water droplets get percolated completely through the CNF-HAp films' surface, thereby indicating the super-hydrophilic nature of these films. This may be related both to differently nano-to-micro structured parts of the CNF-HAp films (depending on the CNFs weight mass and the HA structure formed), as well as less-or no-interactive HAp surface with water molecules resulting in their high diffusion (depending also on the H-bonding and orientation of water molecules with the HAp crystal structure, Prakash et al 2001) and, thus, faster transport through the film, compared to the native CNFs with a huge amount of ionically-dissociated -OH groups interacting with water molecules and influencing its high swelling properties. Accordingly, the CNF-HAp films swell-up mach less compared to the native CNF films (Fig.…”

Section: Films' Characterizationmentioning

confidence: 99%

In-situ synthesised hydroxyapatite-loaded films based on cellulose nanofibrils for phenol removal from wastewater

2017

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Phenol removal from aqueous medium was studied by the batch method using novel and fully biobased solvent-cast films prepared from cellulose nanofibrils (CNFs) and in situ synthesised hydroxyapatite (HAp) by the wet-chemical precipitation method and different concentrations of HAp precursors and weight mass of CNFs. The chemical and morphological structures of as-prepared films were investigated by X-ray diffraction, scanning electron microscopy, and energy-dispersive spectroscopy, while their physical properties were determined by water contact angle and swelling kinetic measurements. The HAp precursor leads to a surface modification of CNFs, which increases its activity by forming differently structured, sized and distributed HAp particles, influencing the phenol adsorption kinetic and capacity. The phenol adsorption was faster and higher (*64 mg g -1 ) in an acidic solution (pH 2) compared to the original phenol solution pH (pH 7.4, *30 mg g -1 ) using films with unevenly-distributed and positively-charged calcium-richer HAp particles synthesised on the CNFs' surface, being reflected also in its higher water swelling properties, compared to their hybrid counterparts. The phenol adsorption is identified to follow pseudo-second order kinetic and intra-particle diffusion models. A highly-efficient reusing ability of the selected film with 86% adsorption capacity of the initial value at the third sequential regeneration cycle, is also confirmed. A super-hydrophilic nature of the films with high water-diffusing and transport properties, as well as low swelling, indicates their potential in the development of highlyeffective adsorbents and, potentially, filter membranes for water purification.

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

Cited by 24 publications

References 51 publications

Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Anomalous water and ion dynamics in hydroxyapatite mesopores

In-situ synthesised hydroxyapatite-loaded films based on cellulose nanofibrils for phenol removal from wastewater

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