Titre :

Effects of Surface Charge Distribution and Electrolyte Ions on the Nonlinear Spectra of Model Solid-Water Interfaces

Auteur(s) :

Smirnov, Konstantin [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516

Titre de la revue :

Molecules

Nom court de la revue :

Molecules

Numéro :

29

Pagination :

3758

Éditeur :

MDPI

Date de publication :

2024-09-04

ISSN :

1420-3049

Mot(s)-clé(s) en anglais :

solid–water interface
structure
nonlinear spectra
molecular dynamics simulations

Discipline(s) HAL :

Chimie/Chimie théorique et/ou physique

Résumé en anglais : [en]

Molecular dynamics simulations of model charged solid/water interfaces were carried out to provide insight about the relationship between the second-order nonlinear susceptibility ��(2) and the structure of the interfacial ...
Lire la suite >Molecular dynamics simulations of model charged solid/water interfaces were carried out to provide insight about the relationship between the second-order nonlinear susceptibility ��(2) and the structure of the interfacial water layer. The results of the calculations reveal that the density fluctuations of water extend to about 12 Šfrom the surface regardless of the system, while the orientational ordering of molecules is long-ranged and is sensitive to the presence of electrolytes. The charge localization on the surface was found to affect only the high-frequency part of the Im[��(2)] spectrum, and the addition of salt has very little effect on the spectrum of the first water layer. For solid/neat water interfaces, the spectroscopically active part of the liquid phase has a thickness largely exceeding the region of density fluctuations, and this long-ranged nonlinear activity is mediated by the electric field of the molecules. The electrolyte ions and their hydration shells act in a destructive way on the molecular field. This effect, combined with the screening of the surface charge by ions, drastically reduces the thickness of the spectroscopic diffuse layer. There is an electrolyte concentration at which the nonlinear response of the diffuse layer is suppressed and the ��(2) spectrum of the interface essentially coincides with that of the first water layer.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

Équipe(s) de recherche :

Photodynamique, confinement, solvatation (PCS)

Date de dépôt :

2024-09-11T21:03:17Z
2024-09-26T17:39:51Z