Characterizing Interfaces by Voronoi Tessellation.

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Surface Science

Background:

• Interfacial chemistry differs significantly from bulk properties.
• Defining interfaces in molecular systems is challenging, leading to ambiguous results.
• A precise method for defining molecular system boundaries is needed.

Purpose of the Study:

• To introduce Voronoi tessellation as a method for defining interfaces in molecular systems.
• To demonstrate the application of Voronoi tessellation combined with vibrational sum frequency generation (SFG) spectroscopy.
• To highlight the broad utility of this approach in various chemical and biological systems.

Main Methods:

• Utilizing Voronoi tessellation to determine atomic neighbors and define molecular layers.
• Modeling vibrational sum frequency generation (SFG) spectroscopy in conjunction with Voronoi analysis.
• Applying the method to air-water interfaces, biological hydration shells, and spectral calculations.

Main Results:

• Voronoi tessellation successfully resolves the air-water interface into distinct molecular layers.
• The method provides insights into the structure of hydration shells in biological systems.
• Computational efficiency is improved for spectral calculations dominated by intermolecular couplings.

Conclusions:

• Voronoi tessellation offers a robust solution for defining interfaces and boundaries in molecular systems.
• This approach enhances the interpretation of spectroscopic data, particularly SFG.
• The utility of Voronoi tessellation extends to diverse applications in chemistry and biology.