Characterizing Interfaces by Voronoi Tessellation
Journal of Physical Chemistry Letters, 2023, Volume 14, pp. 5260-5266.
The chemistry of interfaces differs markedly from thatof the bulk.Calculation of interfacial properties depends strongly on the definitionof the interface, which can lead to ambiguous results that vary betweenstudies. There is a need for a method that can explicitly define theinterfaces and boundaries in molecular systems. Voronoi tessellationoffers an attractive solution to this problem through its abilityto determine neighbors among specified groups of atoms. Here we discussthree cases where Voronoi tessellation combined with modeling of vibrationalsum frequency generation (SFG) spectroscopy yields relevant insights:the breakdown of the air-water interface into clear and intuitivemolecular layers, the study of the hydration shell in biological systems,and the acceleration of difficult spectral calculations where intermolecularvibrational couplings dominate. The utility of Voronoi tessellationhas broad applications that extend beyond any single type of spectroscopyor system.
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