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Updated: Jun 2, 2026
10:28
Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Packed by the Surface: Relating Surface Structure and Solvation Properties at Solid/Water Interfaces.
Mohammed Bin Jassar1, Simone Pezzotti1
1Laboratoire CPCV, Département de Chimie, École Normale Supérieure, PSL University, Sorbonne University, CNRS, Paris 75005, France.
Journal of Chemical Theory and Computation
|June 1, 2026
Summary
Surfaces indirectly impact interfacial chemistry by altering water structure. A new machine learning model predicts solvation free energy using water molecule packing, aiding in interfacial engineering.
Area of Science:
- Interfacial Chemistry
- Physical Chemistry
- Computational Chemistry
Background:
- Traditionally, interfacial chemistry focused on direct surface-reactive species interactions.
- Emerging research highlights the significant indirect role of surfaces in modifying local solvation environments.
- Predicting interfacial reactivity is challenging due to the complex interplay between water networks and surface properties.
Purpose of the Study:
- To quantitatively infer interfacial solvation, measured by cavitation free energies, from surface-induced structural perturbations in the interfacial water network.
- To develop a predictive model for hydrophobic solvation free energy at solid/liquid interfaces.
- To provide insights for engineering solvation effects in interfacial chemistry.
Main Methods:
- Utilized machine learning to predict interfacial solvation.
- Developed a single descriptor based on the packing of interfacial water molecules in the physisorbed adlayer.
- Constructed a minimal phenomenological model validated across diverse surfaces.
Main Results:
- Interfacial solvation (cavitation free energies) can be quantitatively predicted from the structural perturbation of interfacial water.
- A single descriptor, quantifying interfacial water molecule packing, accurately predicts solvation free energy.
- The developed model effectively predicts the effect of surfaces on hydrophobic solvation free energy.
Conclusions:
- Surface-induced water network restructuring is a key determinant of interfacial solvation.
- A minimal model based on water packing offers a powerful tool for understanding and engineering interfacial phenomena.
- This work advances the predictive capability in interfacial chemistry by quantifying solvation effects.
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