Reflection on the horizontal and vertical organization of water at oxide interfaces and their SFG vibrational signatures

Álvaro Cimas

doi:10.1039/d5fd00176e

Reflection on the horizontal and vertical organization of water at oxide interfaces and their SFG vibrational signatures

2026-02-01

0

OA

AI

Á

Álvaro Cimas

S

Sana Bougueroua

Y

Yijing Yang

N

Nargiz Damirova

T

Terry Chauvin

E

Evgenii Iablonovskii

M

Marie‐Pierre Gaigeot *

DOI：10.1039/d5fd00176e

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Abstract

En 中文

The hydrophilic and hydrophobic wetting behaviors of SiO2 and Al2O3 surfaces at PZC conditions are examined at the molecular level using graph theory. Hydrophobic wettability is manifested by a remarkable, collectively organized horizontal 2D hydrogen-bonded network (2DN) of water, anchored to the oxide surface through a dense array of vertically oriented hydrogen-bonded motifs. In contrast, hydrophilic wettability is characterized solely by vertical hydrogen-bonded motifs, similar to those that anchor the 2DN at hydrophobic aqueous interfaces. Analysis of these vertical motifs - considering both their structural features and SFG spectroscopic signatures - provides a direct molecular-level connection between the microscopic organization of interfacial water and the macroscopic manifestations of hydrophilic and hydrophobic behavior.

Keywords:

THEORETICAL-ANALYSIS

RECENT PROGRESS

AB-INITIO

SURFACE

DYNAMICS

SILANOLS

HYDROPHOBICITY

QUARTZ

DL

Reflection on the horizontal and vertical organization of water at oxide interfaces and their SFG vibrational signatures

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