silica surfaces: a molecular dynamics study.

Smirnov, Konstantin

Type de document :

Article dans une revue scientifique: Article original

DOI :

10.1039/c9cp05765j

PMID :

31904065

URL permanente :

http://hdl.handle.net/20.500.12210/109572

Titre :

silica surfaces: a molecular dynamics study.

Auteur(s) :

Smirnov, Konstantin [Auteur]

Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE]

Titre de la revue :

Physical Chemistry Chemical Physics

Nom court de la revue :

Phys Chem Chem Phys

Date de publication :

2020-01-11

ISSN :

1463-9084

Discipline(s) HAL :

Chimie/Chimie théorique et/ou physique

Résumé en anglais : [en]

The structural characteristics and sum-frequency generation (SFG) spectra of water near neutral Q4 silica surfaces were investigated by molecular dynamics simulations. The interactions of water molecules with atoms of the ...
Lire la suite >The structural characteristics and sum-frequency generation (SFG) spectra of water near neutral Q4 silica surfaces were investigated by molecular dynamics simulations. The interactions of water molecules with atoms of the solid were described by different potential models, in particular by the CLAYFF [Cygan et al., J. Phys. Chem. B, 2004, 108, 1255] and INTERFACE [Heinz et al. Langmuir, 2013, 29, 1754] force fields. The calculations of the contact angle of water have shown that the silica surface modeled with CLAYFF behaves as macroscopically hydrophilic, in contrast to the surface described with the INTERFACE model. The hydrophilicity of CLAYFF stems from too attractive electrostatic surface–water interactions. Regardless of the surface's affinity for water, the aqueous phase has a layered structure in the direction perpendicular to the surface with density fluctuations decaying within a distance of 10 Å from the surface. The orientational ordering of H2O molecules was found to be more short-range than the density fluctuations, especially for the hydrophobic surfaces. Modeling the SFG spectra has shown that the spectra of all studied hydrophobic silica–water interfaces are similar and have features in common with the spectrum of the water–vapor interface. The spectra fairly agree with experimental results obtained for the silica–water interface at low pH conditions [Myalitsin et al., J. Phys. Chem. C, 2016, 120, 9357]. The spectral response for the hydrophobic interface was computed to primarily arise from the topmost molecules of the first layer of interfacial water. In contrast, the SFG signal from the hydrophilic silica–water interface is accumulated over a greater distance extending for several water layers due to more long-range perturbation of the structure by the surface.Lire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

Université de Lille
CNRS

Collections :

Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516

Date de dépôt :

2024-02-28T23:03:19Z
2024-03-12T14:02:50Z

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Numéro de version	Lien	Date de modification
2	20.500.12210/109572*	2024-03-12T14:01:17Z
1	20.500.12210/109572.1	2024-02-28T23:03:19Z

silica surfaces: a molecular dynamics study.

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